REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yi7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIKNPILRG FNPDPSICRA DTDYYIATST FEWFPGVQIH HSKDLVNWHL DATA SEQUENCE VAHPLNRTSL LDXKGNPNSG GIWAPDLSYH DGKFWLIYTD VKVTDGXWKD DATA SEQUENCE CHNYLTTCES VDGVWSDPIT LNGSGFDASL FHDNDGKKYL VNXYWDQRTY DATA SEQUENCE NHNFYGIVLQ EYSDKEKKLI GKAKIIYKGT DIKYTEGPHI YHIGDYYYLF DATA SEQUENCE TAEGGTTYEH SETVARSKNI DGPYEIDPEY PLLTSWHDPR NSLQKCGHAS DATA SEQUENCE LVHTHTDEWY LAHLVGRPLP VGNQPVLEQR GYCPLGRETS IQRIEWVDNW DATA SEQUENCE PRVVGGKQGS VNVEAPKIPE VKWEKTYDEK DNFDSDKLNI NFQSLRIPLT DATA SEQUENCE ENIASLKAKK GNLRLYGKES LTSTFTQAFI ARRWQSFKFD ASTSVSFSPD DATA SEQUENCE TFQQAAGLTC YYNTENWSTI QVTWNEDKGR VIDIVCCDNF HFDXPLKSNV DATA SEQUENCE IPIPKDVEYI HLKVEVRVET YQYSYSFDGI NWSKVPAIFE SRKLSDDYVQ DATA SEQUENCE GGGFFTGAFV GINCIDITGN NKPADFDYFC YKEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 L N 3.277 124.505 121.223 0.009 0.000 2.362 3 L HA 0.616 4.956 4.340 0.000 0.000 0.275 3 L C -0.471 176.418 176.870 0.032 0.000 0.998 3 L CA -0.806 54.053 54.840 0.030 0.000 0.820 3 L CB 1.636 43.717 42.059 0.037 0.000 1.270 3 L HN 0.608 nan 8.230 nan 0.000 0.415 4 I N 3.452 124.051 120.570 0.049 0.000 2.517 4 I HA 0.046 4.216 4.170 0.000 0.000 0.285 4 I C 0.137 176.300 176.117 0.076 0.000 1.106 4 I CA 0.090 61.432 61.300 0.069 0.000 1.402 4 I CB 0.191 38.242 38.000 0.085 0.000 1.399 4 I HN 0.486 nan 8.210 nan 0.000 0.535 5 K N 6.063 126.508 120.400 0.075 0.000 2.300 5 K HA 0.298 4.618 4.320 0.000 0.000 0.264 5 K C -0.589 176.048 176.600 0.061 0.000 1.083 5 K CA -0.712 55.615 56.287 0.067 0.000 0.958 5 K CB 0.424 32.960 32.500 0.061 0.000 1.318 5 K HN 0.452 nan 8.250 nan 0.000 0.448 6 N N 3.380 122.113 118.700 0.056 0.000 2.508 6 N HA 0.155 4.895 4.740 0.000 0.000 0.264 6 N C -2.401 173.132 175.510 0.038 0.000 1.216 6 N CA -1.428 51.640 53.050 0.030 0.000 0.943 6 N CB 0.311 38.821 38.487 0.038 0.000 1.113 6 N HN 0.266 nan 8.380 nan 0.000 0.447 7 P HA 0.183 nan 4.420 nan 0.000 0.278 7 P C 0.874 178.132 177.300 -0.070 0.000 1.238 7 P CA -0.337 62.731 63.100 -0.053 0.000 0.794 7 P CB 0.555 32.216 31.700 -0.064 0.000 0.955 8 I N -0.042 120.442 120.570 -0.143 0.000 2.500 8 I HA 0.034 4.204 4.170 0.000 0.000 0.252 8 I C 0.359 176.320 176.117 -0.260 0.000 1.142 8 I CA 1.071 62.274 61.300 -0.162 0.000 1.451 8 I CB -0.481 37.342 38.000 -0.294 0.000 1.093 8 I HN 0.062 nan 8.210 nan 0.000 0.430 9 L N 2.414 123.413 121.223 -0.373 0.000 2.294 9 L HA 0.561 4.901 4.340 0.000 0.000 0.283 9 L C -0.254 176.470 176.870 -0.244 0.000 1.015 9 L CA -0.420 54.173 54.840 -0.411 0.000 0.831 9 L CB 1.172 42.822 42.059 -0.683 0.000 1.217 9 L HN 0.109 nan 8.230 nan 0.000 0.420 10 R N 1.389 121.793 120.500 -0.159 0.000 2.573 10 R HA 0.765 5.105 4.340 0.000 0.000 0.272 10 R C 0.503 176.734 176.300 -0.115 0.000 1.009 10 R CA 0.072 56.109 56.100 -0.105 0.000 1.059 10 R CB 1.670 31.934 30.300 -0.060 0.000 1.112 10 R HN 0.820 nan 8.270 nan 0.000 0.517 11 G N 1.324 110.067 108.800 -0.094 0.000 2.749 11 G HA2 -0.332 3.629 3.960 0.000 0.000 0.242 11 G HA3 -0.332 3.629 3.960 0.000 0.000 0.242 11 G C -0.590 174.294 174.900 -0.026 0.000 1.364 11 G CA -0.130 44.921 45.100 -0.081 0.000 0.888 11 G HN 0.596 nan 8.290 nan 0.000 0.566 12 F N 2.378 122.220 119.950 -0.181 0.000 2.519 12 F HA 0.428 4.955 4.527 0.000 0.000 0.381 12 F C 0.563 176.331 175.800 -0.054 0.000 1.076 12 F CA -0.280 57.661 58.000 -0.097 0.000 1.095 12 F CB -0.284 38.660 39.000 -0.094 0.000 1.046 12 F HN 0.374 nan 8.300 nan 0.000 0.559 13 N N 7.050 125.638 118.700 -0.187 0.000 2.805 13 N HA 0.180 4.920 4.740 0.000 0.000 0.216 13 N C -3.026 172.405 175.510 -0.132 0.000 1.447 13 N CA -0.649 52.231 53.050 -0.284 0.000 0.785 13 N CB 1.436 39.769 38.487 -0.257 0.000 1.458 13 N HN 0.279 nan 8.380 nan 0.000 0.547 14 P HA 0.317 nan 4.420 nan 0.000 0.281 14 P C -0.618 176.663 177.300 -0.031 0.000 1.281 14 P CA 0.049 63.169 63.100 0.033 0.000 0.811 14 P CB 0.689 32.491 31.700 0.170 0.000 1.154 15 D N -2.179 118.180 120.400 -0.068 0.000 2.737 15 D HA -0.113 4.527 4.640 0.000 0.000 0.238 15 D C -2.078 174.234 176.300 0.019 0.000 1.157 15 D CA 0.401 54.291 54.000 -0.183 0.000 0.694 15 D CB -1.525 39.051 40.800 -0.372 0.000 1.021 15 D HN 0.316 nan 8.370 nan 0.000 0.420 16 P HA 0.097 nan 4.420 nan 0.000 0.276 16 P C -0.252 177.148 177.300 0.166 0.000 1.235 16 P CA -0.040 63.098 63.100 0.062 0.000 0.772 16 P CB 1.463 33.155 31.700 -0.013 0.000 0.871 17 S N 4.166 119.957 115.700 0.151 0.000 2.520 17 S HA 0.431 4.901 4.470 0.000 0.000 0.324 17 S C -0.274 174.440 174.600 0.190 0.000 1.069 17 S CA -0.875 57.433 58.200 0.180 0.000 1.121 17 S CB -0.445 62.878 63.200 0.205 0.000 0.971 17 S HN 0.414 nan 8.310 nan 0.000 0.463 18 I N 4.735 125.426 120.570 0.201 0.000 2.499 18 I HA 0.647 4.817 4.170 0.000 0.000 0.296 18 I C -0.570 175.750 176.117 0.339 0.000 0.992 18 I CA -0.369 61.096 61.300 0.276 0.000 1.297 18 I CB 1.068 39.228 38.000 0.267 0.000 1.410 18 I HN 0.793 nan 8.210 nan 0.000 0.507 19 C N 7.845 127.403 119.300 0.431 0.000 2.811 19 C HA 0.515 4.976 4.460 0.000 0.000 0.352 19 C C -0.745 174.503 174.990 0.430 0.000 1.098 19 C CA -0.682 58.605 59.018 0.448 0.000 1.295 19 C CB 1.398 29.447 27.740 0.515 0.000 1.758 19 C HN 0.968 nan 8.230 nan 0.000 0.488 20 R N 4.091 124.768 120.500 0.295 0.000 2.460 20 R HA 0.767 5.107 4.340 0.000 0.000 0.303 20 R C -0.740 175.547 176.300 -0.021 0.000 0.968 20 R CA -0.103 56.005 56.100 0.013 0.000 0.889 20 R CB 1.469 31.741 30.300 -0.047 0.000 1.123 20 R HN 0.976 nan 8.270 nan 0.000 0.455 21 A N 4.715 127.411 122.820 -0.207 0.000 2.409 21 A HA 0.373 4.693 4.320 0.000 0.000 0.300 21 A C -0.409 176.952 177.584 -0.371 0.000 1.273 21 A CA -0.599 51.115 52.037 -0.538 0.000 0.774 21 A CB 0.540 19.003 19.000 -0.895 0.000 1.144 21 A HN 1.014 nan 8.150 nan 0.000 0.472 22 D N 1.118 121.365 120.400 -0.255 0.000 4.259 22 D HA -0.256 4.385 4.640 0.000 0.000 0.150 22 D C 1.299 177.398 176.300 -0.335 0.000 0.731 22 D CA 3.151 57.020 54.000 -0.217 0.000 1.138 22 D CB -1.006 39.688 40.800 -0.176 0.000 0.540 22 D HN 0.979 nan 8.370 nan 0.000 0.507 23 T N -1.694 112.636 114.554 -0.372 0.000 3.085 23 T HA 0.222 4.572 4.350 0.000 0.000 0.264 23 T C -0.034 174.461 174.700 -0.342 0.000 1.019 23 T CA -0.233 61.582 62.100 -0.475 0.000 0.910 23 T CB 0.374 68.922 68.868 -0.535 0.000 1.059 23 T HN 0.118 nan 8.240 nan 0.000 0.542 24 D N 1.437 121.614 120.400 -0.373 0.000 2.210 24 D HA 0.350 4.990 4.640 0.000 0.000 0.249 24 D C -1.041 174.839 176.300 -0.700 0.000 1.078 24 D CA -0.156 53.653 54.000 -0.319 0.000 0.875 24 D CB 1.126 41.856 40.800 -0.118 0.000 1.175 24 D HN 0.310 nan 8.370 nan 0.000 0.440 25 Y N 0.967 121.034 120.300 -0.388 0.000 2.393 25 Y HA 0.394 4.944 4.550 0.000 0.000 0.341 25 Y C -0.504 175.234 175.900 -0.271 0.000 0.988 25 Y CA -0.834 57.150 58.100 -0.194 0.000 1.078 25 Y CB 1.372 39.770 38.460 -0.103 0.000 1.203 25 Y HN 0.238 nan 8.280 nan 0.000 0.453 26 Y N 2.559 123.152 120.300 0.490 0.000 2.477 26 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 26 Y C -0.666 175.487 175.900 0.421 0.000 0.981 26 Y CA -1.188 57.183 58.100 0.451 0.000 1.033 26 Y CB 1.829 40.449 38.460 0.266 0.000 1.245 26 Y HN 0.371 nan 8.280 nan 0.000 0.455 27 I N 2.567 123.426 120.570 0.482 0.000 2.436 27 I HA 0.683 4.853 4.170 0.000 0.000 0.289 27 I C -0.539 175.676 176.117 0.163 0.000 1.010 27 I CA -0.960 60.464 61.300 0.206 0.000 1.098 27 I CB 1.750 39.677 38.000 -0.122 0.000 1.266 27 I HN 0.736 nan 8.210 nan 0.000 0.434 28 A N 4.439 127.332 122.820 0.122 0.000 2.301 28 A HA 0.831 5.151 4.320 0.000 0.000 0.312 28 A C -0.065 177.526 177.584 0.011 0.000 1.182 28 A CA -0.350 51.714 52.037 0.045 0.000 0.826 28 A CB 0.791 19.816 19.000 0.042 0.000 1.134 28 A HN 0.719 nan 8.150 nan 0.000 0.501 29 T N -0.575 113.953 114.554 -0.043 0.000 2.916 29 T HA 0.691 5.041 4.350 0.000 0.000 0.292 29 T C 0.109 174.742 174.700 -0.112 0.000 1.055 29 T CA -0.236 61.817 62.100 -0.079 0.000 1.009 29 T CB 1.168 69.957 68.868 -0.131 0.000 1.118 29 T HN 1.040 nan 8.240 nan 0.000 0.497 30 S N 0.532 116.170 115.700 -0.103 0.000 2.580 30 S HA 0.427 4.897 4.470 0.000 0.000 0.274 30 S C 1.020 175.590 174.600 -0.050 0.000 1.329 30 S CA -0.087 58.025 58.200 -0.147 0.000 1.036 30 S CB 0.649 63.679 63.200 -0.282 0.000 0.919 30 S HN 1.087 nan 8.310 nan 0.000 0.515 31 T N -2.048 112.513 114.554 0.012 0.000 3.016 31 T HA 0.334 4.684 4.350 0.000 0.000 0.271 31 T C 0.497 175.621 174.700 0.708 0.000 0.968 31 T CA -0.255 62.068 62.100 0.372 0.000 0.891 31 T CB -0.833 68.144 68.868 0.182 0.000 1.149 31 T HN 0.548 nan 8.240 nan 0.000 0.524 32 F N 2.695 122.872 119.950 0.378 0.000 2.512 32 F HA -0.340 4.187 4.527 0.000 0.000 0.290 32 F C 1.797 177.724 175.800 0.211 0.000 1.459 32 F CA 1.892 60.083 58.000 0.318 0.000 1.366 32 F CB -1.093 38.078 39.000 0.285 0.000 3.242 32 F HN 0.322 nan 8.300 nan 0.000 0.190 33 E N 0.648 121.024 120.200 0.292 0.000 2.502 33 E HA -0.034 4.316 4.350 0.000 0.000 0.194 33 E C -0.172 176.359 176.600 -0.115 0.000 1.062 33 E CA 0.522 56.921 56.400 -0.003 0.000 0.867 33 E CB -0.392 29.196 29.700 -0.186 0.000 0.888 33 E HN 0.499 nan 8.360 nan 0.000 0.510 34 W N 0.989 122.368 121.300 0.132 0.000 2.316 34 W HA 0.408 5.068 4.660 0.000 0.000 0.311 34 W C -0.353 176.209 176.519 0.072 0.000 1.217 34 W CA -0.804 56.574 57.345 0.055 0.000 1.199 34 W CB 0.569 30.092 29.460 0.104 0.000 1.202 34 W HN -0.103 nan 8.180 nan 0.000 0.528 35 F N 6.361 126.386 119.950 0.125 0.000 2.532 35 F HA 0.566 5.093 4.527 0.000 0.000 0.321 35 F C -2.002 173.757 175.800 -0.068 0.000 1.089 35 F CA -3.120 54.877 58.000 -0.005 0.000 0.926 35 F CB 1.452 40.417 39.000 -0.059 0.000 1.168 35 F HN 0.069 nan 8.300 nan 0.000 0.459 36 P HA 0.263 nan 4.420 nan 0.000 0.274 36 P C -0.598 176.308 177.300 -0.657 0.000 1.237 36 P CA -0.229 62.149 63.100 -1.204 0.000 0.793 36 P CB 0.977 32.236 31.700 -0.734 0.000 0.977 37 G N -0.096 108.295 108.800 -0.683 0.000 2.420 37 G HA2 0.466 4.426 3.960 0.000 0.000 0.284 37 G HA3 0.466 4.426 3.960 0.000 0.000 0.284 37 G C -0.615 174.125 174.900 -0.266 0.000 1.177 37 G CA -0.677 44.219 45.100 -0.340 0.000 0.841 37 G HN 0.434 nan 8.290 nan 0.000 0.527 38 V N 0.694 120.506 119.914 -0.171 0.000 3.497 38 V HA -0.187 3.933 4.120 0.000 0.000 0.484 38 V C 0.189 176.149 176.094 -0.223 0.000 0.682 38 V CA 0.206 62.387 62.300 -0.199 0.000 2.014 38 V CB -1.302 30.341 31.823 -0.300 0.000 2.451 38 V HN 0.951 nan 8.190 nan 0.000 0.502 39 Q N 4.376 124.047 119.800 -0.216 0.000 2.314 39 Q HA 0.584 4.924 4.340 0.000 0.000 0.258 39 Q C -0.116 175.676 176.000 -0.347 0.000 0.954 39 Q CA -0.063 55.482 55.803 -0.429 0.000 0.890 39 Q CB 1.920 30.503 28.738 -0.258 0.000 1.210 39 Q HN 0.733 nan 8.270 nan 0.000 0.410 40 I N 2.911 123.199 120.570 -0.471 0.000 2.389 40 I HA 0.241 4.411 4.170 0.000 0.000 0.288 40 I C -0.641 175.306 176.117 -0.284 0.000 0.999 40 I CA -0.674 60.484 61.300 -0.237 0.000 1.129 40 I CB 1.164 39.044 38.000 -0.202 0.000 1.288 40 I HN 0.560 nan 8.210 nan 0.000 0.444 41 H N 3.998 123.075 119.070 0.013 0.000 2.502 41 H HA 0.479 5.035 4.556 0.000 0.000 0.338 41 H C -0.629 174.924 175.328 0.376 0.000 1.155 41 H CA -0.383 55.742 56.048 0.128 0.000 1.237 41 H CB 1.405 31.268 29.762 0.168 0.000 1.534 41 H HN 0.484 nan 8.280 nan 0.000 0.523 42 H N 0.609 119.817 119.070 0.230 0.000 2.747 42 H HA 0.614 5.170 4.556 0.000 0.000 0.371 42 H C -1.184 174.062 175.328 -0.137 0.000 1.161 42 H CA -0.601 55.442 56.048 -0.008 0.000 1.167 42 H CB 2.036 31.631 29.762 -0.278 0.000 1.732 42 H HN 0.571 nan 8.280 nan 0.000 0.544 43 S N 2.265 117.281 115.700 -1.142 0.000 2.550 43 S HA 0.264 4.735 4.470 0.000 0.000 0.270 43 S C -0.092 174.085 174.600 -0.705 0.000 1.145 43 S CA -0.753 56.834 58.200 -1.023 0.000 0.852 43 S CB 1.720 63.660 63.200 -2.100 0.000 1.119 43 S HN 0.715 nan 8.310 nan 0.000 0.465 44 K N 1.401 121.639 120.400 -0.269 0.000 2.276 44 K HA 0.136 4.456 4.320 0.000 0.000 0.198 44 K C 0.409 176.915 176.600 -0.155 0.000 1.052 44 K CA 1.153 57.383 56.287 -0.095 0.000 0.984 44 K CB -0.067 32.403 32.500 -0.051 0.000 0.836 44 K HN 0.810 nan 8.250 nan 0.000 0.490 45 D N -0.529 119.675 120.400 -0.327 0.000 2.469 45 D HA 0.089 4.729 4.640 0.000 0.000 0.213 45 D C 0.869 176.924 176.300 -0.409 0.000 1.135 45 D CA -0.193 53.614 54.000 -0.321 0.000 0.834 45 D CB 0.007 40.653 40.800 -0.257 0.000 1.009 45 D HN 0.020 nan 8.370 nan 0.000 0.507 46 L N -0.859 120.038 121.223 -0.543 0.000 5.051 46 L HA -0.297 4.043 4.340 0.000 0.000 0.432 46 L C 1.050 177.916 176.870 -0.006 0.000 1.055 46 L CA 0.636 55.291 54.840 -0.308 0.000 1.095 46 L CB -1.643 40.211 42.059 -0.342 0.000 1.957 46 L HN 0.107 nan 8.230 nan 0.000 0.727 47 V N -1.519 118.299 119.914 -0.160 0.000 2.521 47 V HA 0.121 4.241 4.120 0.000 0.000 0.239 47 V C 1.134 177.264 176.094 0.059 0.000 1.053 47 V CA 1.359 63.657 62.300 -0.002 0.000 1.073 47 V CB 0.035 31.817 31.823 -0.068 0.000 0.746 47 V HN 0.343 nan 8.190 nan 0.000 0.476 48 N N -0.284 118.340 118.700 -0.125 0.000 2.419 48 N HA 0.303 5.043 4.740 0.000 0.000 0.277 48 N C -1.626 173.906 175.510 0.036 0.000 1.006 48 N CA -0.185 52.876 53.050 0.019 0.000 0.923 48 N CB 1.563 39.980 38.487 -0.116 0.000 1.140 48 N HN 0.289 nan 8.380 nan 0.000 0.488 49 W N 0.678 122.170 121.300 0.320 0.000 2.736 49 W HA 0.348 5.008 4.660 0.000 0.000 0.335 49 W C 0.259 176.941 176.519 0.272 0.000 1.059 49 W CA -0.595 56.903 57.345 0.255 0.000 1.226 49 W CB 1.045 30.565 29.460 0.100 0.000 1.416 49 W HN 0.518 nan 8.180 nan 0.000 0.505 50 H N 0.184 119.287 119.070 0.054 0.000 2.851 50 H HA 0.678 5.234 4.556 0.000 0.000 0.372 50 H C -1.414 173.912 175.328 -0.003 0.000 1.158 50 H CA -1.567 54.468 56.048 -0.023 0.000 1.159 50 H CB 1.750 31.325 29.762 -0.311 0.000 1.757 50 H HN 0.373 nan 8.280 nan 0.000 0.546 51 L N 3.822 124.993 121.223 -0.086 0.000 2.361 51 L HA 0.128 4.468 4.340 0.000 0.000 0.278 51 L C 0.470 177.081 176.870 -0.432 0.000 1.113 51 L CA 0.155 54.720 54.840 -0.457 0.000 0.849 51 L CB 0.977 42.797 42.059 -0.398 0.000 1.155 51 L HN 0.807 nan 8.230 nan 0.000 0.452 52 V N 1.985 121.610 119.914 -0.482 0.000 3.497 52 V HA 0.816 4.936 4.120 0.000 0.000 0.272 52 V C 0.379 176.294 176.094 -0.298 0.000 1.474 52 V CA 0.447 62.507 62.300 -0.400 0.000 1.025 52 V CB -0.339 31.202 31.823 -0.470 0.000 0.820 52 V HN 0.934 nan 8.190 nan 0.000 0.437 53 A N -0.301 122.292 122.820 -0.378 0.000 2.612 53 A HA 0.847 5.167 4.320 0.000 0.000 0.293 53 A C -1.639 175.606 177.584 -0.566 0.000 1.075 53 A CA -0.507 51.344 52.037 -0.310 0.000 0.680 53 A CB 1.110 19.986 19.000 -0.206 0.000 1.279 53 A HN 0.546 nan 8.150 nan 0.000 0.411 54 H N 1.412 120.356 119.070 -0.211 0.000 2.854 54 H HA 0.374 4.930 4.556 0.000 0.000 0.275 54 H C -2.303 172.828 175.328 -0.329 0.000 1.198 54 H CA -1.301 54.579 56.048 -0.280 0.000 1.489 54 H CB 1.457 31.057 29.762 -0.270 0.000 1.519 54 H HN 0.388 nan 8.280 nan 0.000 0.503 55 P HA -0.132 nan 4.420 nan 0.000 0.216 55 P C 0.104 177.108 177.300 -0.494 0.000 1.150 55 P CA 1.062 63.786 63.100 -0.626 0.000 0.837 55 P CB 0.468 31.259 31.700 -1.515 0.000 0.786 56 L N 0.879 121.781 121.223 -0.535 0.000 2.423 56 L HA 0.179 4.520 4.340 0.000 0.000 0.249 56 L C 0.736 177.286 176.870 -0.533 0.000 1.276 56 L CA -0.153 54.370 54.840 -0.528 0.000 1.199 56 L CB -0.714 40.954 42.059 -0.651 0.000 1.407 56 L HN 0.079 nan 8.230 nan 0.000 0.410 57 N N 1.714 120.230 118.700 -0.306 0.000 2.235 57 N HA 0.055 4.795 4.740 0.000 0.000 0.231 57 N C 0.072 175.671 175.510 0.149 0.000 1.177 57 N CA -0.547 52.367 53.050 -0.226 0.000 0.874 57 N CB 0.547 38.955 38.487 -0.131 0.000 1.097 57 N HN 0.523 nan 8.380 nan 0.000 0.518 58 R N -2.480 118.122 120.500 0.170 0.000 2.740 58 R HA 0.511 4.851 4.340 0.000 0.000 0.273 58 R C -0.281 176.126 176.300 0.178 0.000 0.998 58 R CA -0.707 55.514 56.100 0.201 0.000 0.900 58 R CB 0.309 30.663 30.300 0.090 0.000 1.223 58 R HN -0.258 nan 8.270 nan 0.000 0.466 59 T N 0.598 115.208 114.554 0.094 0.000 2.737 59 T HA -0.220 4.130 4.350 0.000 0.000 0.269 59 T C 1.745 176.456 174.700 0.019 0.000 1.040 59 T CA 2.399 64.518 62.100 0.032 0.000 1.142 59 T CB -0.319 68.532 68.868 -0.029 0.000 0.861 59 T HN 0.767 nan 8.240 nan 0.000 0.456 60 S N 1.055 116.765 115.700 0.017 0.000 2.442 60 S HA 0.038 4.508 4.470 0.000 0.000 0.236 60 S C 1.943 176.536 174.600 -0.012 0.000 1.007 60 S CA 0.728 58.929 58.200 0.002 0.000 0.965 60 S CB -0.514 62.694 63.200 0.014 0.000 0.773 60 S HN 0.421 nan 8.310 nan 0.000 0.504 61 L N -0.639 120.583 121.223 -0.002 0.000 2.221 61 L HA 0.416 4.756 4.340 0.000 0.000 0.202 61 L C 0.166 177.002 176.870 -0.057 0.000 1.074 61 L CA 0.348 55.173 54.840 -0.025 0.000 0.795 61 L CB 0.213 42.224 42.059 -0.080 0.000 0.960 61 L HN 0.300 nan 8.230 nan 0.000 0.458 62 L N 0.006 121.223 121.223 -0.010 0.000 2.491 62 L HA 0.458 4.798 4.340 0.000 0.000 0.267 62 L C -1.247 175.688 176.870 0.109 0.000 0.971 62 L CA -0.222 54.642 54.840 0.039 0.000 0.857 62 L CB 1.193 43.252 42.059 -0.000 0.000 1.226 62 L HN -0.139 nan 8.230 nan 0.000 0.408 66 G N 2.000 110.285 108.800 -0.857 0.000 2.205 66 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 66 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 66 G C -0.121 174.519 174.900 -0.435 0.000 0.980 66 G CA 0.439 44.890 45.100 -1.082 0.000 0.632 66 G HN 0.579 nan 8.290 nan 0.000 0.533 67 N N 2.299 120.838 118.700 -0.268 0.000 2.407 67 N HA 0.390 5.130 4.740 0.000 0.000 0.250 67 N C -1.712 173.746 175.510 -0.087 0.000 1.236 67 N CA -0.663 52.317 53.050 -0.116 0.000 0.879 67 N CB 0.762 39.218 38.487 -0.051 0.000 1.088 67 N HN 0.257 nan 8.380 nan 0.000 0.450 68 P HA 0.031 nan 4.420 nan 0.000 0.272 68 P C -0.650 176.678 177.300 0.047 0.000 1.230 68 P CA -0.258 62.853 63.100 0.018 0.000 0.788 68 P CB 0.494 32.224 31.700 0.050 0.000 0.949 69 N N 0.643 119.368 118.700 0.041 0.000 2.357 69 N HA -0.048 4.692 4.740 0.000 0.000 0.257 69 N C 0.667 176.234 175.510 0.095 0.000 1.250 69 N CA 0.682 53.756 53.050 0.040 0.000 0.862 69 N CB -0.557 37.958 38.487 0.046 0.000 1.066 69 N HN 0.364 nan 8.380 nan 0.000 0.468 70 S N -1.337 114.432 115.700 0.115 0.000 3.476 70 S HA -0.151 4.320 4.470 0.000 0.000 0.309 70 S C 0.864 175.870 174.600 0.677 0.000 1.222 70 S CA 1.028 59.362 58.200 0.223 0.000 0.922 70 S CB -1.274 61.858 63.200 -0.113 0.000 1.023 70 S HN 0.909 nan 8.310 nan 0.000 0.591 71 G N -0.226 108.881 108.800 0.512 0.000 2.641 71 G HA2 0.721 4.681 3.960 0.000 0.000 0.239 71 G HA3 0.721 4.681 3.960 0.000 0.000 0.239 71 G C 0.864 176.057 174.900 0.487 0.000 1.402 71 G CA 0.301 45.704 45.100 0.505 0.000 1.046 71 G HN 1.487 nan 8.290 nan 0.000 0.565 72 G N -0.784 108.161 108.800 0.241 0.000 2.527 72 G HA2 -0.218 3.742 3.960 0.000 0.000 0.268 72 G HA3 -0.218 3.742 3.960 0.000 0.000 0.268 72 G C 0.115 175.127 174.900 0.186 0.000 1.175 72 G CA 0.102 45.314 45.100 0.187 0.000 0.962 72 G HN 0.859 nan 8.290 nan 0.000 0.560 73 I N 1.411 122.038 120.570 0.095 0.000 2.406 73 I HA 0.260 4.430 4.170 0.000 0.000 0.293 73 I C 0.583 176.498 176.117 -0.336 0.000 1.101 73 I CA -0.346 60.942 61.300 -0.021 0.000 1.334 73 I CB -0.615 37.350 38.000 -0.058 0.000 1.421 73 I HN 0.411 nan 8.210 nan 0.000 0.513 74 W N 4.501 125.510 121.300 -0.484 0.000 1.940 74 W HA 0.501 5.161 4.660 0.000 0.000 0.516 74 W C 0.691 177.013 176.519 -0.329 0.000 2.058 74 W CA -0.669 56.322 57.345 -0.590 0.000 2.332 74 W CB -0.135 29.165 29.460 -0.266 0.000 1.870 74 W HN 0.496 nan 8.180 nan 0.000 0.766 75 A N 3.826 126.687 122.820 0.068 0.000 2.566 75 A HA 0.215 4.535 4.320 0.000 0.000 0.245 75 A C -2.040 175.640 177.584 0.161 0.000 1.056 75 A CA -0.450 51.622 52.037 0.059 0.000 0.757 75 A CB -1.263 17.826 19.000 0.149 0.000 0.979 75 A HN 0.198 nan 8.150 nan 0.000 0.508 76 P HA 0.472 nan 4.420 nan 0.000 0.283 76 P C -1.218 176.220 177.300 0.230 0.000 1.271 76 P CA -0.432 62.764 63.100 0.160 0.000 0.841 76 P CB 1.376 33.116 31.700 0.066 0.000 1.122 77 D N 0.257 120.803 120.400 0.243 0.000 2.549 77 D HA 0.448 5.088 4.640 0.000 0.000 0.251 77 D C -1.577 174.889 176.300 0.277 0.000 1.153 77 D CA -0.468 53.701 54.000 0.282 0.000 0.861 77 D CB 0.614 41.599 40.800 0.310 0.000 1.207 77 D HN 0.058 nan 8.370 nan 0.000 0.543 78 L N 3.807 125.203 121.223 0.288 0.000 2.333 78 L HA 0.738 5.078 4.340 0.000 0.000 0.280 78 L C -0.912 176.221 176.870 0.438 0.000 1.004 78 L CA -0.183 54.876 54.840 0.363 0.000 0.820 78 L CB 1.387 43.631 42.059 0.308 0.000 1.247 78 L HN 0.522 nan 8.230 nan 0.000 0.416 79 S N 3.481 119.513 115.700 0.554 0.000 2.632 79 S HA 0.684 5.154 4.470 0.000 0.000 0.289 79 S C -1.306 173.669 174.600 0.626 0.000 1.115 79 S CA -0.685 57.840 58.200 0.542 0.000 0.889 79 S CB 1.575 65.072 63.200 0.496 0.000 1.116 79 S HN 0.553 nan 8.310 nan 0.000 0.486 80 Y N 0.479 120.933 120.300 0.255 0.000 2.361 80 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 80 Y C -0.924 174.977 175.900 0.003 0.000 0.965 80 Y CA -0.256 57.850 58.100 0.011 0.000 1.091 80 Y CB 1.526 39.864 38.460 -0.203 0.000 1.182 80 Y HN 1.118 nan 8.280 nan 0.000 0.450 81 H N 3.600 122.304 119.070 -0.609 0.000 3.094 81 H HA 0.247 4.804 4.556 0.000 0.000 0.335 81 H C -0.962 174.197 175.328 -0.283 0.000 1.254 81 H CA -0.377 55.346 56.048 -0.542 0.000 1.240 81 H CB 1.141 30.304 29.762 -0.999 0.000 1.936 81 H HN 0.701 nan 8.280 nan 0.000 0.536 82 D N 3.091 123.275 120.400 -0.361 0.000 2.837 82 D HA -0.173 4.467 4.640 0.000 0.000 0.230 82 D C 1.028 177.181 176.300 -0.245 0.000 1.152 82 D CA 1.916 55.831 54.000 -0.143 0.000 0.736 82 D CB -1.401 39.501 40.800 0.170 0.000 1.084 82 D HN 1.179 nan 8.370 nan 0.000 0.429 83 G N 0.036 108.519 108.800 -0.528 0.000 2.153 83 G HA2 -0.349 3.611 3.960 0.000 0.000 0.252 83 G HA3 -0.349 3.611 3.960 0.000 0.000 0.252 83 G C 0.212 174.858 174.900 -0.422 0.000 0.994 83 G CA 1.212 46.050 45.100 -0.437 0.000 0.698 83 G HN 0.824 nan 8.290 nan 0.000 0.521 84 K N -1.366 118.672 120.400 -0.604 0.000 2.509 84 K HA 0.782 5.103 4.320 0.000 0.000 0.266 84 K C -0.875 175.434 176.600 -0.485 0.000 0.987 84 K CA -1.411 54.599 56.287 -0.463 0.000 0.868 84 K CB 1.220 33.435 32.500 -0.474 0.000 1.421 84 K HN -0.021 nan 8.250 nan 0.000 0.444 85 F N 0.635 120.504 119.950 -0.134 0.000 2.385 85 F HA 0.424 4.951 4.527 0.000 0.000 0.336 85 F C -0.609 175.184 175.800 -0.012 0.000 1.100 85 F CA -0.085 57.977 58.000 0.103 0.000 1.116 85 F CB 0.853 39.902 39.000 0.082 0.000 1.166 85 F HN 0.377 nan 8.300 nan 0.000 0.511 86 W N 4.687 126.276 121.300 0.482 0.000 2.656 86 W HA 0.637 5.297 4.660 0.000 0.000 0.327 86 W C -1.404 175.418 176.519 0.504 0.000 1.041 86 W CA -0.858 56.764 57.345 0.461 0.000 1.229 86 W CB 1.357 31.032 29.460 0.358 0.000 1.397 86 W HN 0.163 nan 8.180 nan 0.000 0.479 87 L N 5.486 127.106 121.223 0.662 0.000 2.343 87 L HA 0.601 4.941 4.340 0.000 0.000 0.278 87 L C -1.132 175.946 176.870 0.347 0.000 0.996 87 L CA -0.829 54.234 54.840 0.371 0.000 0.831 87 L CB 0.551 42.576 42.059 -0.057 0.000 1.232 87 L HN 0.238 nan 8.230 nan 0.000 0.413 88 I N 6.193 126.936 120.570 0.288 0.000 2.353 88 I HA 0.362 4.532 4.170 0.000 0.000 0.293 88 I C -0.376 175.900 176.117 0.265 0.000 0.992 88 I CA -0.369 61.057 61.300 0.210 0.000 1.268 88 I CB 0.808 38.899 38.000 0.151 0.000 1.387 88 I HN 0.716 nan 8.210 nan 0.000 0.478 89 Y N 2.582 122.954 120.300 0.121 0.000 2.615 89 Y HA 0.778 5.328 4.550 0.000 0.000 0.341 89 Y C -0.772 175.223 175.900 0.159 0.000 1.089 89 Y CA -1.145 57.021 58.100 0.109 0.000 1.049 89 Y CB 1.379 39.865 38.460 0.045 0.000 1.296 89 Y HN 0.384 nan 8.280 nan 0.000 0.470 90 T N 1.939 116.667 114.554 0.290 0.000 2.881 90 T HA 0.263 4.613 4.350 0.000 0.000 0.290 90 T C -1.876 172.947 174.700 0.204 0.000 1.000 90 T CA -0.554 61.645 62.100 0.164 0.000 0.978 90 T CB 1.259 70.188 68.868 0.102 0.000 0.997 90 T HN 0.675 nan 8.240 nan 0.000 0.443 91 D N 3.043 123.572 120.400 0.215 0.000 2.454 91 D HA 0.359 5.000 4.640 0.000 0.000 0.225 91 D C -0.435 175.865 176.300 0.001 0.000 1.081 91 D CA -0.437 53.671 54.000 0.179 0.000 0.864 91 D CB 0.767 41.757 40.800 0.315 0.000 1.040 91 D HN 0.169 nan 8.370 nan 0.000 0.517 92 V N 5.673 125.495 119.914 -0.152 0.000 2.461 92 V HA 0.193 4.313 4.120 0.000 0.000 0.275 92 V C 1.291 177.299 176.094 -0.143 0.000 1.047 92 V CA -0.304 61.790 62.300 -0.344 0.000 0.955 92 V CB 1.504 32.812 31.823 -0.859 0.000 0.988 92 V HN 0.441 nan 8.190 nan 0.000 0.471 93 K N 3.032 123.342 120.400 -0.150 0.000 2.348 93 K HA 0.288 4.608 4.320 0.000 0.000 0.194 93 K C -0.134 176.424 176.600 -0.069 0.000 1.052 93 K CA 0.486 56.733 56.287 -0.067 0.000 1.004 93 K CB 1.091 33.572 32.500 -0.031 0.000 0.873 93 K HN 0.441 nan 8.250 nan 0.000 0.523 94 V N 2.149 121.989 119.914 -0.122 0.000 2.525 94 V HA 0.153 4.273 4.120 0.000 0.000 0.299 94 V C 0.507 176.560 176.094 -0.067 0.000 1.034 94 V CA -0.450 61.805 62.300 -0.074 0.000 0.863 94 V CB 1.755 33.527 31.823 -0.084 0.000 0.999 94 V HN 0.268 nan 8.190 nan 0.000 0.423 95 T N -1.077 113.507 114.554 0.050 0.000 3.092 95 T HA 0.312 4.662 4.350 0.000 0.000 0.258 95 T C 0.009 174.834 174.700 0.207 0.000 1.031 95 T CA -0.047 62.158 62.100 0.174 0.000 0.925 95 T CB 0.189 69.217 68.868 0.267 0.000 1.036 95 T HN 0.536 nan 8.240 nan 0.000 0.544 96 D N -0.780 119.708 120.400 0.146 0.000 2.622 96 D HA 0.566 5.206 4.640 0.000 0.000 0.255 96 D C 0.094 176.495 176.300 0.167 0.000 1.246 96 D CA 0.935 55.044 54.000 0.181 0.000 0.795 96 D CB 1.630 42.518 40.800 0.146 0.000 1.369 96 D HN 0.460 nan 8.370 nan 0.000 0.425 100 K N 1.461 121.332 120.400 -0.882 0.000 3.271 100 K HA 0.247 4.567 4.320 0.000 0.000 0.192 100 K C -0.953 175.301 176.600 -0.577 0.000 1.108 100 K CA -0.148 55.650 56.287 -0.815 0.000 0.902 100 K CB -0.193 31.554 32.500 -1.255 0.000 0.889 100 K HN 0.198 nan 8.250 nan 0.000 0.520 101 D N 1.002 121.166 120.400 -0.394 0.000 2.658 101 D HA -0.066 4.574 4.640 0.000 0.000 0.230 101 D C 0.112 176.135 176.300 -0.462 0.000 1.118 101 D CA 1.031 54.791 54.000 -0.400 0.000 0.848 101 D CB 0.147 40.757 40.800 -0.316 0.000 1.160 101 D HN 0.518 nan 8.370 nan 0.000 0.497 102 C N 1.488 120.427 119.300 -0.600 0.000 3.321 102 C HA 0.627 5.087 4.460 0.000 0.000 0.329 102 C C -1.474 173.007 174.990 -0.848 0.000 1.394 102 C CA -0.949 57.719 59.018 -0.584 0.000 1.291 102 C CB 1.833 29.314 27.740 -0.432 0.000 1.606 102 C HN 0.658 nan 8.230 nan 0.000 0.463 103 H N 1.349 120.320 119.070 -0.165 0.000 2.759 103 H HA 0.518 5.075 4.556 0.000 0.000 0.354 103 H C -1.092 173.988 175.328 -0.413 0.000 1.074 103 H CA -0.311 55.564 56.048 -0.289 0.000 1.226 103 H CB 1.892 31.506 29.762 -0.247 0.000 1.648 103 H HN 0.670 nan 8.280 nan 0.000 0.529 104 N N 2.348 120.792 118.700 -0.426 0.000 2.473 104 N HA 0.296 5.037 4.740 0.000 0.000 0.291 104 N C -0.792 174.266 175.510 -0.753 0.000 1.083 104 N CA -0.194 52.604 53.050 -0.420 0.000 0.951 104 N CB 1.600 39.961 38.487 -0.211 0.000 1.164 104 N HN 0.455 nan 8.380 nan 0.000 0.480 105 Y N -0.087 119.965 120.300 -0.414 0.000 2.581 105 Y HA 0.524 5.074 4.550 0.000 0.000 0.345 105 Y C -0.511 175.152 175.900 -0.395 0.000 1.036 105 Y CA -1.179 56.625 58.100 -0.494 0.000 1.042 105 Y CB 1.654 39.582 38.460 -0.887 0.000 1.289 105 Y HN 0.274 nan 8.280 nan 0.000 0.471 106 L N 1.433 122.663 121.223 0.012 0.000 2.362 106 L HA 0.848 5.188 4.340 0.000 0.000 0.275 106 L C -0.610 176.412 176.870 0.254 0.000 0.998 106 L CA -0.062 54.846 54.840 0.114 0.000 0.820 106 L CB 1.929 44.000 42.059 0.019 0.000 1.270 106 L HN 0.710 nan 8.230 nan 0.000 0.415 107 T N 2.339 117.118 114.554 0.375 0.000 2.896 107 T HA 0.884 5.234 4.350 0.000 0.000 0.297 107 T C -0.725 174.286 174.700 0.518 0.000 1.108 107 T CA 0.294 62.647 62.100 0.422 0.000 1.004 107 T CB 1.392 70.542 68.868 0.469 0.000 1.159 107 T HN 0.985 nan 8.240 nan 0.000 0.499 108 T N -0.556 114.209 114.554 0.352 0.000 2.883 108 T HA 0.772 5.123 4.350 0.000 0.000 0.296 108 T C -0.837 173.623 174.700 -0.401 0.000 1.117 108 T CA -0.779 61.314 62.100 -0.012 0.000 1.006 108 T CB 1.330 69.950 68.868 -0.413 0.000 1.191 108 T HN 0.915 nan 8.240 nan 0.000 0.508 109 C N 0.427 119.221 119.300 -0.844 0.000 3.241 109 C HA 0.450 4.910 4.460 0.000 0.000 0.348 109 C C 1.088 175.761 174.990 -0.528 0.000 1.180 109 C CA -0.442 57.999 59.018 -0.961 0.000 1.273 109 C CB 1.301 27.830 27.740 -2.018 0.000 1.620 109 C HN 1.098 nan 8.230 nan 0.000 0.510 110 E N 1.120 121.116 120.200 -0.341 0.000 2.208 110 E HA -0.003 4.347 4.350 0.000 0.000 0.193 110 E C 0.645 177.276 176.600 0.051 0.000 0.988 110 E CA 1.096 57.421 56.400 -0.125 0.000 0.828 110 E CB 0.183 29.813 29.700 -0.118 0.000 0.763 110 E HN 0.761 nan 8.360 nan 0.000 0.478 111 S N -0.680 114.936 115.700 -0.139 0.000 2.599 111 S HA 0.266 4.736 4.470 0.000 0.000 0.287 111 S C 0.827 175.148 174.600 -0.464 0.000 1.105 111 S CA -0.578 57.521 58.200 -0.168 0.000 0.899 111 S CB 1.933 65.050 63.200 -0.138 0.000 1.100 111 S HN -0.029 nan 8.310 nan 0.000 0.482 112 V N -1.424 118.107 119.914 -0.640 0.000 2.871 112 V HA 0.044 4.164 4.120 0.000 0.000 0.256 112 V C 1.098 177.165 176.094 -0.045 0.000 1.082 112 V CA 1.644 63.679 62.300 -0.441 0.000 1.105 112 V CB -1.123 30.247 31.823 -0.755 0.000 0.713 112 V HN 0.938 nan 8.190 nan 0.000 0.473 113 D N 0.553 120.869 120.400 -0.140 0.000 2.388 113 D HA 0.280 4.921 4.640 0.000 0.000 0.221 113 D C 0.953 177.232 176.300 -0.034 0.000 1.133 113 D CA 0.529 54.494 54.000 -0.058 0.000 0.831 113 D CB 0.057 40.794 40.800 -0.105 0.000 0.962 113 D HN 0.511 nan 8.370 nan 0.000 0.502 114 G N -0.284 108.462 108.800 -0.090 0.000 2.543 114 G HA2 0.441 4.401 3.960 0.000 0.000 0.267 114 G HA3 0.441 4.401 3.960 0.000 0.000 0.267 114 G C -0.603 174.273 174.900 -0.040 0.000 1.406 114 G CA -0.661 44.367 45.100 -0.121 0.000 1.048 114 G HN 0.070 nan 8.290 nan 0.000 0.548 115 V N 0.511 120.381 119.914 -0.072 0.000 2.348 115 V HA 0.221 4.341 4.120 0.000 0.000 0.270 115 V C -0.717 175.376 176.094 -0.002 0.000 1.037 115 V CA -0.574 61.740 62.300 0.023 0.000 0.872 115 V CB 0.367 32.193 31.823 0.005 0.000 1.002 115 V HN 0.508 nan 8.190 nan 0.000 0.464 116 W N 3.218 124.487 121.300 -0.052 0.000 2.202 116 W HA 0.426 5.086 4.660 0.000 0.000 0.332 116 W C 1.128 177.633 176.519 -0.022 0.000 1.263 116 W CA -0.070 57.249 57.345 -0.042 0.000 1.223 116 W CB 0.793 30.224 29.460 -0.049 0.000 1.128 116 W HN 0.674 nan 8.180 nan 0.000 0.573 117 S N 1.440 117.240 115.700 0.167 0.000 2.584 117 S HA 0.076 4.546 4.470 0.000 0.000 0.270 117 S C -0.128 174.559 174.600 0.146 0.000 1.346 117 S CA -0.972 57.290 58.200 0.104 0.000 1.018 117 S CB 0.559 63.788 63.200 0.047 0.000 0.899 117 S HN 0.397 nan 8.310 nan 0.000 0.542 118 D N 3.282 123.743 120.400 0.101 0.000 2.571 118 D HA 0.149 4.789 4.640 0.000 0.000 0.231 118 D C -1.894 174.486 176.300 0.134 0.000 1.133 118 D CA -0.527 53.533 54.000 0.100 0.000 0.862 118 D CB 0.051 40.894 40.800 0.072 0.000 1.179 118 D HN 0.437 nan 8.370 nan 0.000 0.474 119 P HA 0.142 nan 4.420 nan 0.000 0.275 119 P C -0.267 177.146 177.300 0.187 0.000 1.227 119 P CA -0.415 62.797 63.100 0.188 0.000 0.781 119 P CB 0.865 32.645 31.700 0.133 0.000 0.906 120 I N 2.255 122.948 120.570 0.204 0.000 2.353 120 I HA 0.148 4.318 4.170 0.000 0.000 0.293 120 I C 0.866 177.093 176.117 0.183 0.000 0.992 120 I CA -0.144 61.271 61.300 0.193 0.000 1.268 120 I CB 0.794 38.925 38.000 0.218 0.000 1.387 120 I HN 0.215 nan 8.210 nan 0.000 0.478 121 T N 7.457 122.102 114.554 0.151 0.000 2.814 121 T HA 0.416 4.767 4.350 0.000 0.000 0.297 121 T C 1.064 175.754 174.700 -0.016 0.000 0.956 121 T CA -0.051 62.076 62.100 0.046 0.000 1.123 121 T CB 0.864 69.758 68.868 0.044 0.000 0.902 121 T HN 0.328 nan 8.240 nan 0.000 0.528 122 L N 2.753 123.887 121.223 -0.148 0.000 2.615 122 L HA 0.503 4.843 4.340 0.000 0.000 0.206 122 L C 0.940 177.753 176.870 -0.096 0.000 1.581 122 L CA -0.877 53.912 54.840 -0.086 0.000 3.015 122 L CB 0.029 42.016 42.059 -0.120 0.000 2.814 122 L HN 0.585 nan 8.230 nan 0.000 0.914 123 N N -0.909 117.724 118.700 -0.112 0.000 3.091 123 N HA 0.412 5.153 4.740 0.000 0.000 0.329 123 N C -0.222 175.210 175.510 -0.131 0.000 1.430 123 N CA -0.144 52.857 53.050 -0.081 0.000 0.755 123 N CB 1.183 39.651 38.487 -0.032 0.000 1.626 123 N HN 0.372 nan 8.380 nan 0.000 0.614 124 G N -1.770 106.951 108.800 -0.131 0.000 4.765 124 G HA2 0.091 4.051 3.960 0.000 0.000 0.276 124 G HA3 0.091 4.051 3.960 0.000 0.000 0.276 124 G C 0.325 175.086 174.900 -0.230 0.000 0.986 124 G CA 0.222 45.194 45.100 -0.215 0.000 0.755 124 G HN 0.619 nan 8.290 nan 0.000 0.391 125 S N -0.514 115.068 115.700 -0.196 0.000 2.507 125 S HA 0.466 4.936 4.470 0.000 0.000 0.235 125 S C 1.136 175.529 174.600 -0.345 0.000 0.988 125 S CA 0.565 58.575 58.200 -0.317 0.000 0.944 125 S CB 0.466 63.498 63.200 -0.280 0.000 0.762 125 S HN 1.211 nan 8.310 nan 0.000 0.526 126 G N 0.277 108.927 108.800 -0.251 0.000 2.368 126 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 126 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 126 G C -0.698 174.061 174.900 -0.236 0.000 1.467 126 G CA -0.802 44.112 45.100 -0.311 0.000 0.804 126 G HN 0.266 nan 8.290 nan 0.000 0.535 127 F N -1.137 118.769 119.950 -0.073 0.000 2.272 127 F HA 0.740 5.267 4.527 0.000 0.000 0.316 127 F C 0.585 176.454 175.800 0.115 0.000 1.068 127 F CA -0.264 57.723 58.000 -0.021 0.000 1.114 127 F CB 0.164 39.137 39.000 -0.045 0.000 1.611 127 F HN 0.403 nan 8.300 nan 0.000 0.519 128 D N -0.380 120.324 120.400 0.506 0.000 2.699 128 D HA -0.118 4.522 4.640 0.000 0.000 0.239 128 D C -0.345 176.072 176.300 0.195 0.000 1.136 128 D CA 0.808 55.041 54.000 0.387 0.000 0.668 128 D CB -1.394 39.654 40.800 0.412 0.000 1.060 128 D HN 0.931 nan 8.370 nan 0.000 0.429 129 A N 0.062 122.983 122.820 0.169 0.000 2.354 129 A HA 0.632 4.952 4.320 0.000 0.000 0.269 129 A C 0.581 178.257 177.584 0.153 0.000 1.109 129 A CA 0.224 52.327 52.037 0.110 0.000 0.800 129 A CB 1.294 20.327 19.000 0.055 0.000 1.045 129 A HN 0.275 nan 8.150 nan 0.000 0.489 130 S N 1.095 116.878 115.700 0.139 0.000 2.548 130 S HA 0.518 4.988 4.470 0.000 0.000 0.276 130 S C -1.461 173.225 174.600 0.142 0.000 1.129 130 S CA -0.536 57.787 58.200 0.205 0.000 0.931 130 S CB 1.001 64.390 63.200 0.315 0.000 1.068 130 S HN 1.133 nan 8.310 nan 0.000 0.480 131 L N 5.598 126.885 121.223 0.108 0.000 2.265 131 L HA 0.676 5.016 4.340 0.000 0.000 0.289 131 L C -1.085 175.743 176.870 -0.070 0.000 1.033 131 L CA -0.418 54.393 54.840 -0.049 0.000 0.814 131 L CB 0.615 42.558 42.059 -0.193 0.000 1.203 131 L HN 0.676 nan 8.230 nan 0.000 0.423 132 F N 5.307 125.165 119.950 -0.155 0.000 2.405 132 F HA 0.439 4.966 4.527 0.000 0.000 0.355 132 F C -0.340 175.347 175.800 -0.190 0.000 1.121 132 F CA -0.378 57.578 58.000 -0.072 0.000 1.112 132 F CB 0.373 39.412 39.000 0.066 0.000 1.126 132 F HN 0.500 nan 8.300 nan 0.000 0.481 133 H N 5.051 123.656 119.070 -0.775 0.000 2.641 133 H HA 0.168 4.724 4.556 0.000 0.000 0.295 133 H C -0.555 174.139 175.328 -1.057 0.000 1.070 133 H CA -0.673 54.798 56.048 -0.961 0.000 1.257 133 H CB 0.942 29.899 29.762 -1.340 0.000 1.393 133 H HN 0.581 nan 8.280 nan 0.000 0.464 134 D N 1.258 121.201 120.400 -0.762 0.000 2.354 134 D HA -0.040 4.600 4.640 0.000 0.000 0.247 134 D C 1.288 177.595 176.300 0.011 0.000 1.138 134 D CA -0.419 53.401 54.000 -0.300 0.000 0.958 134 D CB 0.846 41.751 40.800 0.175 0.000 1.144 134 D HN 0.660 nan 8.370 nan 0.000 0.458 135 N N 0.353 119.152 118.700 0.164 0.000 2.521 135 N HA -0.131 4.609 4.740 0.000 0.000 0.188 135 N C -0.048 175.533 175.510 0.118 0.000 1.146 135 N CA 0.133 53.259 53.050 0.126 0.000 0.893 135 N CB 0.151 38.674 38.487 0.059 0.000 0.975 135 N HN 0.281 nan 8.380 nan 0.000 0.451 136 D N -0.904 119.581 120.400 0.142 0.000 2.368 136 D HA 0.159 4.799 4.640 0.000 0.000 0.218 136 D C 1.249 177.596 176.300 0.079 0.000 1.112 136 D CA 0.106 54.175 54.000 0.116 0.000 0.834 136 D CB -0.027 40.862 40.800 0.148 0.000 0.953 136 D HN 0.295 nan 8.370 nan 0.000 0.505 137 G N 0.280 109.120 108.800 0.067 0.000 2.199 137 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 137 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 137 G C 0.271 175.156 174.900 -0.025 0.000 0.982 137 G CA 0.190 45.311 45.100 0.036 0.000 0.632 137 G HN 0.447 nan 8.290 nan 0.000 0.529 138 K N 0.558 120.939 120.400 -0.032 0.000 2.126 138 K HA 0.575 4.896 4.320 0.000 0.000 0.257 138 K C 0.166 176.599 176.600 -0.278 0.000 1.007 138 K CA -0.026 56.166 56.287 -0.159 0.000 0.928 138 K CB 0.856 33.285 32.500 -0.119 0.000 1.013 138 K HN 0.254 nan 8.250 nan 0.000 0.473 139 K N 1.697 121.813 120.400 -0.472 0.000 2.426 139 K HA 0.441 4.761 4.320 0.000 0.000 0.251 139 K C -1.347 174.925 176.600 -0.546 0.000 0.941 139 K CA -0.842 55.183 56.287 -0.437 0.000 0.808 139 K CB 1.599 33.889 32.500 -0.349 0.000 1.265 139 K HN 0.391 nan 8.250 nan 0.000 0.432 140 Y N 0.505 120.781 120.300 -0.041 0.000 2.504 140 Y HA 0.394 4.944 4.550 0.000 0.000 0.344 140 Y C -0.934 175.000 175.900 0.056 0.000 1.023 140 Y CA -1.055 57.092 58.100 0.079 0.000 1.020 140 Y CB 1.610 40.179 38.460 0.180 0.000 1.282 140 Y HN 0.366 nan 8.280 nan 0.000 0.454 141 L N 4.252 125.603 121.223 0.214 0.000 2.295 141 L HA 0.814 5.154 4.340 0.000 0.000 0.285 141 L C -0.768 176.185 176.870 0.139 0.000 1.035 141 L CA -0.660 54.255 54.840 0.126 0.000 0.806 141 L CB 1.090 43.195 42.059 0.076 0.000 1.214 141 L HN 0.483 nan 8.230 nan 0.000 0.426 142 V N 3.215 123.194 119.914 0.107 0.000 2.715 142 V HA 0.781 4.901 4.120 0.000 0.000 0.310 142 V C -0.647 175.480 176.094 0.055 0.000 1.054 142 V CA -0.618 61.723 62.300 0.069 0.000 0.928 142 V CB 1.580 33.416 31.823 0.022 0.000 1.007 142 V HN 0.964 nan 8.190 nan 0.000 0.437 146 W N 7.480 128.496 121.300 -0.474 0.000 2.322 146 W HA 0.365 5.025 4.660 0.000 0.000 0.307 146 W C -0.911 175.416 176.519 -0.320 0.000 1.220 146 W CA -0.016 57.088 57.345 -0.403 0.000 1.210 146 W CB 1.374 30.602 29.460 -0.386 0.000 1.223 146 W HN 0.698 nan 8.180 nan 0.000 0.511 147 D N 5.558 125.584 120.400 -0.623 0.000 2.412 147 D HA -0.028 4.612 4.640 0.000 0.000 0.224 147 D C 1.405 177.325 176.300 -0.632 0.000 1.093 147 D CA -0.071 53.641 54.000 -0.479 0.000 0.850 147 D CB 1.231 41.841 40.800 -0.316 0.000 1.046 147 D HN 0.445 nan 8.370 nan 0.000 0.507 148 Q N 3.888 123.496 119.800 -0.321 0.000 2.436 148 Q HA -0.074 4.266 4.340 0.000 0.000 0.209 148 Q C -0.077 175.643 176.000 -0.466 0.000 0.965 148 Q CA 0.456 56.044 55.803 -0.359 0.000 0.910 148 Q CB -0.118 28.205 28.738 -0.691 0.000 0.980 148 Q HN 0.406 nan 8.270 nan 0.000 0.491 149 R N 1.810 122.043 120.500 -0.445 0.000 2.522 149 R HA 0.019 4.359 4.340 0.000 0.000 0.284 149 R C 1.391 177.279 176.300 -0.688 0.000 1.032 149 R CA 0.779 56.522 56.100 -0.596 0.000 1.049 149 R CB 0.432 30.365 30.300 -0.612 0.000 0.956 149 R HN 0.350 nan 8.270 nan 0.000 0.422 150 T N -0.460 113.677 114.554 -0.695 0.000 2.995 150 T HA -0.150 4.200 4.350 0.000 0.000 0.269 150 T C 1.263 175.799 174.700 -0.273 0.000 1.091 150 T CA 0.931 62.799 62.100 -0.386 0.000 1.128 150 T CB -0.165 68.575 68.868 -0.213 0.000 0.891 150 T HN 0.742 nan 8.240 nan 0.000 0.492 151 Y N 0.267 120.537 120.300 -0.050 0.000 2.468 151 Y HA 0.543 5.093 4.550 0.000 0.000 0.268 151 Y C 0.003 175.887 175.900 -0.027 0.000 1.177 151 Y CA -2.051 56.032 58.100 -0.030 0.000 1.265 151 Y CB -0.724 37.722 38.460 -0.023 0.000 1.103 151 Y HN 0.029 nan 8.280 nan 0.000 0.522 152 N N 0.374 119.018 118.700 -0.093 0.000 2.370 152 N HA 0.097 4.837 4.740 0.000 0.000 0.303 152 N C -1.099 174.377 175.510 -0.056 0.000 1.103 152 N CA -0.936 52.103 53.050 -0.017 0.000 0.848 152 N CB 0.518 38.977 38.487 -0.046 0.000 1.235 152 N HN 0.245 nan 8.380 nan 0.000 0.496 153 H N 0.434 119.442 119.070 -0.104 0.000 3.038 153 H HA 0.010 4.566 4.556 0.000 0.000 0.338 153 H C 0.656 175.868 175.328 -0.195 0.000 1.041 153 H CA 1.099 57.059 56.048 -0.147 0.000 1.394 153 H CB 0.424 30.093 29.762 -0.155 0.000 1.357 153 H HN 0.592 nan 8.280 nan 0.000 0.600 154 N N 2.661 120.900 118.700 -0.768 0.000 2.457 154 N HA -0.032 4.708 4.740 0.000 0.000 0.180 154 N C -0.615 174.300 175.510 -0.990 0.000 1.050 154 N CA 0.127 52.541 53.050 -1.060 0.000 0.906 154 N CB 0.257 37.755 38.487 -1.647 0.000 0.968 154 N HN 0.313 nan 8.380 nan 0.000 0.445 155 F N 0.384 119.872 119.950 -0.770 0.000 2.351 155 F HA 0.172 4.699 4.527 0.000 0.000 0.362 155 F C 0.539 176.309 175.800 -0.049 0.000 1.131 155 F CA -0.920 56.902 58.000 -0.296 0.000 1.187 155 F CB 0.014 38.929 39.000 -0.142 0.000 1.434 155 F HN 0.036 nan 8.300 nan 0.000 0.553 156 Y N 1.811 122.064 120.300 -0.078 0.000 2.516 156 Y HA 0.345 4.895 4.550 0.000 0.000 0.291 156 Y C 1.319 177.219 175.900 0.000 0.000 1.131 156 Y CA 0.781 58.871 58.100 -0.017 0.000 1.281 156 Y CB -0.077 38.411 38.460 0.047 0.000 1.013 156 Y HN 0.596 nan 8.280 nan 0.000 0.554 157 G N -0.245 108.607 108.800 0.086 0.000 2.270 157 G HA2 0.043 4.003 3.960 0.000 0.000 0.268 157 G HA3 0.043 4.003 3.960 0.000 0.000 0.268 157 G C -1.805 173.149 174.900 0.089 0.000 1.312 157 G CA -0.528 44.569 45.100 -0.004 0.000 1.050 157 G HN -0.078 nan 8.290 nan 0.000 0.474 158 I N 0.886 121.499 120.570 0.071 0.000 2.378 158 I HA 0.615 4.786 4.170 0.000 0.000 0.291 158 I C 0.369 176.526 176.117 0.068 0.000 0.992 158 I CA -0.975 60.377 61.300 0.086 0.000 1.154 158 I CB 0.831 38.883 38.000 0.085 0.000 1.315 158 I HN 0.549 nan 8.210 nan 0.000 0.448 159 V N 7.843 127.814 119.914 0.094 0.000 2.532 159 V HA 0.591 4.711 4.120 0.000 0.000 0.295 159 V C -0.924 175.213 176.094 0.071 0.000 1.041 159 V CA -0.587 61.763 62.300 0.084 0.000 0.926 159 V CB 2.300 34.231 31.823 0.180 0.000 0.992 159 V HN 0.590 nan 8.190 nan 0.000 0.457 160 L N 5.671 126.931 121.223 0.061 0.000 2.385 160 L HA 0.679 5.019 4.340 0.000 0.000 0.273 160 L C -0.726 176.218 176.870 0.123 0.000 0.990 160 L CA 0.207 55.095 54.840 0.079 0.000 0.821 160 L CB 1.759 43.834 42.059 0.027 0.000 1.279 160 L HN 0.837 nan 8.230 nan 0.000 0.412 161 Q N 2.894 122.802 119.800 0.180 0.000 2.309 161 Q HA 0.298 4.638 4.340 0.000 0.000 0.273 161 Q C -1.350 174.788 176.000 0.231 0.000 1.040 161 Q CA -0.665 55.248 55.803 0.183 0.000 0.834 161 Q CB 1.995 30.809 28.738 0.126 0.000 1.345 161 Q HN 0.761 nan 8.270 nan 0.000 0.414 162 E N 2.341 122.646 120.200 0.174 0.000 2.413 162 E HA -0.007 4.343 4.350 0.000 0.000 0.263 162 E C -1.632 174.955 176.600 -0.021 0.000 1.015 162 E CA -0.005 56.357 56.400 -0.063 0.000 0.916 162 E CB 0.586 30.175 29.700 -0.184 0.000 0.947 162 E HN 0.480 nan 8.360 nan 0.000 0.440 163 Y N 3.047 123.223 120.300 -0.206 0.000 2.352 163 Y HA 0.299 4.850 4.550 0.000 0.000 0.339 163 Y C -0.825 174.989 175.900 -0.143 0.000 0.992 163 Y CA -0.774 57.249 58.100 -0.128 0.000 1.100 163 Y CB 1.757 40.153 38.460 -0.107 0.000 1.192 163 Y HN 0.388 nan 8.280 nan 0.000 0.458 164 S N 4.508 119.626 115.700 -0.971 0.000 2.448 164 S HA 0.146 4.617 4.470 0.000 0.000 0.320 164 S C 0.510 174.568 174.600 -0.904 0.000 1.071 164 S CA -0.532 57.242 58.200 -0.710 0.000 1.113 164 S CB 0.553 63.526 63.200 -0.379 0.000 0.972 164 S HN 0.960 nan 8.310 nan 0.000 0.465 165 D N 4.495 124.643 120.400 -0.420 0.000 2.144 165 D HA -0.125 4.515 4.640 0.000 0.000 0.200 165 D C 1.805 178.092 176.300 -0.023 0.000 0.978 165 D CA 1.462 55.462 54.000 0.000 0.000 0.833 165 D CB 0.063 41.045 40.800 0.302 0.000 0.961 165 D HN 0.681 nan 8.370 nan 0.000 0.470 166 K N 0.202 120.561 120.400 -0.068 0.000 2.057 166 K HA -0.126 4.194 4.320 0.000 0.000 0.207 166 K C 1.659 178.226 176.600 -0.055 0.000 1.049 166 K CA 1.422 57.686 56.287 -0.038 0.000 0.931 166 K CB 0.021 32.497 32.500 -0.041 0.000 0.714 166 K HN 0.173 nan 8.250 nan 0.000 0.440 167 E N 0.184 120.315 120.200 -0.115 0.000 2.478 167 E HA -0.002 4.348 4.350 0.000 0.000 0.194 167 E C -0.430 176.125 176.600 -0.076 0.000 1.045 167 E CA -0.034 56.311 56.400 -0.092 0.000 0.868 167 E CB 0.494 30.130 29.700 -0.106 0.000 0.885 167 E HN 0.105 nan 8.360 nan 0.000 0.505 168 K N 0.961 121.300 120.400 -0.102 0.000 3.150 168 K HA -0.204 4.116 4.320 0.000 0.000 0.267 168 K C -0.621 176.020 176.600 0.069 0.000 1.028 168 K CA 1.193 57.507 56.287 0.045 0.000 0.753 168 K CB -2.015 30.553 32.500 0.113 0.000 1.288 168 K HN 0.513 nan 8.250 nan 0.000 0.473 169 K N -1.995 118.331 120.400 -0.124 0.000 2.607 169 K HA 0.481 4.801 4.320 0.000 0.000 0.287 169 K C -0.458 176.112 176.600 -0.051 0.000 0.996 169 K CA -1.207 55.105 56.287 0.041 0.000 0.876 169 K CB 0.896 33.407 32.500 0.019 0.000 1.496 169 K HN -0.071 nan 8.250 nan 0.000 0.415 170 L N 2.370 123.675 121.223 0.137 0.000 2.456 170 L HA 0.380 4.720 4.340 0.000 0.000 0.272 170 L C 0.273 177.147 176.870 0.007 0.000 1.189 170 L CA -0.342 54.563 54.840 0.107 0.000 0.846 170 L CB 0.129 42.264 42.059 0.126 0.000 1.111 170 L HN 0.628 nan 8.230 nan 0.000 0.475 171 I N -0.884 119.675 120.570 -0.018 0.000 3.042 171 I HA 0.950 5.121 4.170 0.000 0.000 0.310 171 I C 0.442 176.557 176.117 -0.003 0.000 1.117 171 I CA -0.625 60.657 61.300 -0.030 0.000 1.003 171 I CB 1.897 39.852 38.000 -0.075 0.000 1.228 171 I HN 0.703 nan 8.210 nan 0.000 0.443 172 G N 2.849 111.649 108.800 0.000 0.000 2.697 172 G HA2 -0.189 3.771 3.960 0.000 0.000 0.240 172 G HA3 -0.189 3.771 3.960 0.000 0.000 0.240 172 G C -0.624 174.293 174.900 0.029 0.000 1.346 172 G CA -0.266 44.843 45.100 0.015 0.000 0.887 172 G HN 0.940 nan 8.290 nan 0.000 0.569 173 K N 0.298 120.719 120.400 0.035 0.000 2.118 173 K HA 0.643 4.963 4.320 0.000 0.000 0.267 173 K C 0.545 177.175 176.600 0.050 0.000 0.991 173 K CA 0.076 56.385 56.287 0.037 0.000 0.916 173 K CB 1.645 34.161 32.500 0.027 0.000 1.041 173 K HN 0.971 nan 8.250 nan 0.000 0.455 174 A N 2.835 125.685 122.820 0.050 0.000 2.310 174 A HA 0.389 4.709 4.320 0.000 0.000 0.299 174 A C -0.811 176.785 177.584 0.020 0.000 1.147 174 A CA -0.494 51.577 52.037 0.056 0.000 0.818 174 A CB 0.304 19.352 19.000 0.080 0.000 1.096 174 A HN 0.688 nan 8.150 nan 0.000 0.495 175 K N 2.193 122.602 120.400 0.014 0.000 2.427 175 K HA 0.478 4.798 4.320 0.000 0.000 0.252 175 K C -0.974 175.609 176.600 -0.030 0.000 0.931 175 K CA -0.643 55.635 56.287 -0.015 0.000 0.793 175 K CB 1.991 34.491 32.500 0.000 0.000 1.211 175 K HN 0.491 nan 8.250 nan 0.000 0.426 176 I N 4.699 125.228 120.570 -0.068 0.000 2.598 176 I HA 0.007 4.177 4.170 0.000 0.000 0.284 176 I C 1.276 177.388 176.117 -0.009 0.000 1.140 176 I CA 0.254 61.520 61.300 -0.057 0.000 1.420 176 I CB 0.020 37.961 38.000 -0.098 0.000 1.387 176 I HN 0.764 nan 8.210 nan 0.000 0.553 177 I N 4.215 124.803 120.570 0.030 0.000 4.057 177 I HA 0.267 4.437 4.170 0.000 0.000 0.334 177 I C -0.245 175.992 176.117 0.200 0.000 1.308 177 I CA 0.045 61.403 61.300 0.098 0.000 1.125 177 I CB 0.416 38.477 38.000 0.101 0.000 1.034 177 I HN 0.411 nan 8.210 nan 0.000 0.401 178 Y N 1.334 121.598 120.300 -0.060 0.000 2.521 178 Y HA 0.392 4.942 4.550 0.000 0.000 0.326 178 Y C -0.451 175.389 175.900 -0.100 0.000 1.176 178 Y CA -1.421 56.632 58.100 -0.078 0.000 1.079 178 Y CB 1.441 39.798 38.460 -0.171 0.000 1.341 178 Y HN -0.186 nan 8.280 nan 0.000 0.456 179 K N 3.074 123.130 120.400 -0.574 0.000 2.380 179 K HA 0.476 4.796 4.320 0.000 0.000 0.198 179 K C 0.601 176.809 176.600 -0.652 0.000 1.070 179 K CA 0.660 56.643 56.287 -0.506 0.000 1.040 179 K CB 0.725 32.995 32.500 -0.382 0.000 0.903 179 K HN 1.040 nan 8.250 nan 0.000 0.549 180 G N 1.491 109.500 108.800 -1.318 0.000 2.685 180 G HA2 -0.262 3.698 3.960 0.000 0.000 0.387 180 G HA3 -0.262 3.698 3.960 0.000 0.000 0.387 180 G C -0.012 174.577 174.900 -0.518 0.000 1.324 180 G CA -0.274 44.312 45.100 -0.857 0.000 0.878 180 G HN 0.212 nan 8.290 nan 0.000 0.527 181 T N -3.047 111.332 114.554 -0.291 0.000 2.880 181 T HA 0.561 4.911 4.350 0.000 0.000 0.279 181 T C 1.387 175.980 174.700 -0.178 0.000 0.990 181 T CA 0.871 62.804 62.100 -0.278 0.000 0.938 181 T CB 1.361 70.018 68.868 -0.351 0.000 1.206 181 T HN 1.232 nan 8.240 nan 0.000 0.573 182 D N -0.333 119.997 120.400 -0.116 0.000 2.378 182 D HA -0.049 4.591 4.640 0.000 0.000 0.222 182 D C 1.608 177.855 176.300 -0.089 0.000 0.980 182 D CA 0.503 54.446 54.000 -0.095 0.000 0.907 182 D CB -0.690 40.079 40.800 -0.052 0.000 0.899 182 D HN 0.631 nan 8.370 nan 0.000 0.527 183 I N 0.025 120.575 120.570 -0.033 0.000 2.439 183 I HA -0.138 4.032 4.170 0.000 0.000 0.251 183 I C 1.053 177.120 176.117 -0.084 0.000 1.139 183 I CA 0.478 61.752 61.300 -0.043 0.000 1.438 183 I CB -0.275 37.744 38.000 0.031 0.000 1.085 183 I HN -0.066 nan 8.210 nan 0.000 0.427 184 K N -1.076 119.256 120.400 -0.113 0.000 1.462 184 K HA -0.340 3.980 4.320 0.000 0.000 0.669 184 K C -0.046 176.552 176.600 -0.004 0.000 1.902 184 K CA 0.911 57.095 56.287 -0.172 0.000 1.050 184 K CB -1.164 30.994 32.500 -0.571 0.000 1.861 184 K HN 0.091 nan 8.250 nan 0.000 0.563 185 Y N -1.085 119.202 120.300 -0.021 0.000 3.491 185 Y HA -0.225 4.325 4.550 0.000 0.000 0.215 185 Y C 0.233 176.046 175.900 -0.144 0.000 1.219 185 Y CA 1.273 59.052 58.100 -0.535 0.000 1.485 185 Y CB -2.416 35.769 38.460 -0.459 0.000 1.450 185 Y HN 0.422 nan 8.280 nan 0.000 0.603 186 T N 1.646 116.332 114.554 0.220 0.000 2.761 186 T HA 0.334 4.684 4.350 0.000 0.000 0.287 186 T C 0.526 175.462 174.700 0.393 0.000 0.931 186 T CA 0.530 62.781 62.100 0.252 0.000 1.164 186 T CB 0.479 69.427 68.868 0.133 0.000 0.876 186 T HN 0.587 nan 8.240 nan 0.000 0.534 187 E N 1.562 121.955 120.200 0.321 0.000 2.350 187 E HA 0.581 4.931 4.350 0.000 0.000 0.243 187 E C 0.355 177.020 176.600 0.109 0.000 0.959 187 E CA -1.345 55.245 56.400 0.317 0.000 0.883 187 E CB 0.234 30.296 29.700 0.603 0.000 1.820 187 E HN 0.485 nan 8.360 nan 0.000 0.441 188 G N 1.917 110.739 108.800 0.037 0.000 2.421 188 G HA2 -0.188 3.772 3.960 0.000 0.000 0.300 188 G HA3 -0.188 3.772 3.960 0.000 0.000 0.300 188 G C -2.184 172.485 174.900 -0.386 0.000 0.974 188 G CA 0.287 45.182 45.100 -0.342 0.000 1.062 188 G HN 0.390 nan 8.290 nan 0.000 0.514 189 P HA 0.191 nan 4.420 nan 0.000 0.271 189 P C -0.290 176.765 177.300 -0.408 0.000 1.226 189 P CA 0.472 63.444 63.100 -0.213 0.000 0.765 189 P CB 0.795 32.442 31.700 -0.087 0.000 0.835 190 H N 2.645 121.721 119.070 0.011 0.000 2.679 190 H HA 0.478 5.034 4.556 0.000 0.000 0.360 190 H C 0.068 175.176 175.328 -0.367 0.000 1.105 190 H CA -0.689 55.260 56.048 -0.165 0.000 1.196 190 H CB 1.739 31.396 29.762 -0.174 0.000 1.636 190 H HN 0.330 nan 8.280 nan 0.000 0.531 191 I N 3.047 123.382 120.570 -0.391 0.000 2.441 191 I HA 0.245 4.416 4.170 0.000 0.000 0.295 191 I C -0.932 174.753 176.117 -0.721 0.000 0.994 191 I CA -0.689 60.295 61.300 -0.527 0.000 1.144 191 I CB 1.045 38.621 38.000 -0.707 0.000 1.314 191 I HN 0.364 nan 8.210 nan 0.000 0.445 192 Y N 3.509 123.873 120.300 0.106 0.000 2.406 192 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 192 Y C -0.239 175.866 175.900 0.342 0.000 0.975 192 Y CA -0.780 57.500 58.100 0.300 0.000 1.056 192 Y CB 1.264 39.919 38.460 0.325 0.000 1.210 192 Y HN 0.476 nan 8.280 nan 0.000 0.448 193 H N 4.538 123.852 119.070 0.407 0.000 2.685 193 H HA 0.620 5.176 4.556 0.000 0.000 0.286 193 H C -1.238 174.213 175.328 0.206 0.000 1.102 193 H CA -0.463 55.644 56.048 0.099 0.000 1.254 193 H CB 0.272 30.065 29.762 0.052 0.000 1.397 193 H HN 0.633 nan 8.280 nan 0.000 0.473 194 I N 5.653 126.496 120.570 0.455 0.000 2.439 194 I HA 0.266 4.436 4.170 0.000 0.000 0.285 194 I C 1.013 177.247 176.117 0.195 0.000 1.021 194 I CA -0.249 61.223 61.300 0.287 0.000 1.091 194 I CB 1.651 39.776 38.000 0.208 0.000 1.242 194 I HN 0.977 nan 8.210 nan 0.000 0.439 195 G N 5.650 114.480 108.800 0.049 0.000 2.611 195 G HA2 -0.298 3.662 3.960 0.000 0.000 0.301 195 G HA3 -0.298 3.662 3.960 0.000 0.000 0.301 195 G C 0.450 175.344 174.900 -0.009 0.000 1.233 195 G CA 0.526 45.623 45.100 -0.004 0.000 0.993 195 G HN 0.633 nan 8.290 nan 0.000 0.553 196 D N 0.298 120.641 120.400 -0.095 0.000 2.349 196 D HA 0.197 4.837 4.640 0.000 0.000 0.224 196 D C 0.372 176.407 176.300 -0.442 0.000 1.029 196 D CA 0.949 54.782 54.000 -0.279 0.000 0.879 196 D CB 0.088 40.611 40.800 -0.462 0.000 0.906 196 D HN 0.344 nan 8.370 nan 0.000 0.528 197 Y N -0.772 119.449 120.300 -0.131 0.000 2.524 197 Y HA 0.326 4.876 4.550 0.000 0.000 0.344 197 Y C -0.302 175.376 175.900 -0.370 0.000 1.012 197 Y CA -1.202 56.693 58.100 -0.343 0.000 1.068 197 Y CB 0.948 38.937 38.460 -0.785 0.000 1.249 197 Y HN -0.224 nan 8.280 nan 0.000 0.468 198 Y N 1.553 121.754 120.300 -0.165 0.000 2.365 198 Y HA 0.279 4.829 4.550 0.000 0.000 0.340 198 Y C -0.873 175.012 175.900 -0.024 0.000 1.016 198 Y CA -0.593 57.442 58.100 -0.108 0.000 1.196 198 Y CB 0.207 38.547 38.460 -0.200 0.000 1.167 198 Y HN 0.431 nan 8.280 nan 0.000 0.509 199 Y N 3.852 124.372 120.300 0.367 0.000 2.328 199 Y HA 0.382 4.932 4.550 0.000 0.000 0.337 199 Y C -0.463 175.654 175.900 0.363 0.000 1.008 199 Y CA -0.910 57.442 58.100 0.421 0.000 1.129 199 Y CB 1.126 39.942 38.460 0.593 0.000 1.185 199 Y HN 0.423 nan 8.280 nan 0.000 0.476 200 L N 5.280 126.672 121.223 0.281 0.000 2.276 200 L HA 0.532 4.873 4.340 0.000 0.000 0.286 200 L C -1.599 175.354 176.870 0.138 0.000 1.024 200 L CA -0.592 54.229 54.840 -0.032 0.000 0.826 200 L CB -0.319 41.286 42.059 -0.757 0.000 1.211 200 L HN 0.327 nan 8.230 nan 0.000 0.422 201 F N 2.943 122.936 119.950 0.072 0.000 2.394 201 F HA 0.674 5.201 4.527 0.000 0.000 0.340 201 F C 0.768 176.578 175.800 0.015 0.000 1.105 201 F CA -0.288 57.790 58.000 0.130 0.000 1.124 201 F CB 1.727 40.929 39.000 0.336 0.000 1.145 201 F HN 0.578 nan 8.300 nan 0.000 0.505 202 T N 0.116 114.752 114.554 0.137 0.000 2.909 202 T HA 0.834 5.184 4.350 0.000 0.000 0.299 202 T C -0.647 174.100 174.700 0.078 0.000 1.073 202 T CA -1.084 61.069 62.100 0.087 0.000 0.999 202 T CB 1.637 70.590 68.868 0.141 0.000 1.098 202 T HN 0.736 nan 8.240 nan 0.000 0.477 203 A N 1.895 124.740 122.820 0.042 0.000 2.327 203 A HA 0.718 5.039 4.320 0.000 0.000 0.283 203 A C 0.059 177.743 177.584 0.165 0.000 1.127 203 A CA -0.550 51.536 52.037 0.082 0.000 0.810 203 A CB 0.270 19.343 19.000 0.120 0.000 1.066 203 A HN 0.893 nan 8.150 nan 0.000 0.492 204 E N -0.303 120.001 120.200 0.175 0.000 2.408 204 E HA 0.548 4.898 4.350 0.000 0.000 0.275 204 E C 0.396 177.121 176.600 0.209 0.000 0.935 204 E CA -0.303 56.206 56.400 0.182 0.000 0.775 204 E CB 1.936 31.710 29.700 0.122 0.000 1.277 204 E HN 1.383 nan 8.360 nan 0.000 0.455 205 G N 0.624 109.540 108.800 0.194 0.000 2.213 205 G HA2 -0.103 3.858 3.960 0.000 0.000 0.236 205 G HA3 -0.103 3.858 3.960 0.000 0.000 0.236 205 G C 0.535 175.376 174.900 -0.099 0.000 0.991 205 G CA 0.020 45.197 45.100 0.128 0.000 0.629 205 G HN 1.352 nan 8.290 nan 0.000 0.517 206 G N -1.766 106.924 108.800 -0.184 0.000 2.705 206 G HA2 0.266 4.226 3.960 0.000 0.000 0.686 206 G HA3 0.266 4.226 3.960 0.000 0.000 0.686 206 G C 0.264 174.929 174.900 -0.392 0.000 1.285 206 G CA 0.764 45.574 45.100 -0.484 0.000 0.800 206 G HN 1.695 nan 8.290 nan 0.000 0.611 207 T N 0.893 115.147 114.554 -0.501 0.000 3.473 207 T HA 0.464 4.815 4.350 0.000 0.000 0.247 207 T C 1.564 176.069 174.700 -0.325 0.000 1.010 207 T CA 1.618 63.234 62.100 -0.806 0.000 0.940 207 T CB -1.251 67.261 68.868 -0.592 0.000 1.068 207 T HN 1.431 nan 8.240 nan 0.000 0.604 208 T N -1.954 112.494 114.554 -0.177 0.000 2.923 208 T HA 0.309 4.659 4.350 0.000 0.000 0.282 208 T C 0.892 175.515 174.700 -0.128 0.000 1.137 208 T CA -0.514 61.521 62.100 -0.110 0.000 0.958 208 T CB 0.003 68.882 68.868 0.019 0.000 1.961 208 T HN 0.115 nan 8.240 nan 0.000 0.586 209 Y N 0.751 121.136 120.300 0.142 0.000 2.574 209 Y HA 0.157 4.707 4.550 0.000 0.000 0.294 209 Y C 2.298 178.408 175.900 0.350 0.000 1.142 209 Y CA 0.699 58.925 58.100 0.209 0.000 1.314 209 Y CB -0.509 38.050 38.460 0.165 0.000 0.991 209 Y HN 0.639 nan 8.280 nan 0.000 0.555 210 E N -1.255 119.157 120.200 0.354 0.000 2.437 210 E HA -0.017 4.333 4.350 0.000 0.000 0.189 210 E C -0.016 176.695 176.600 0.184 0.000 1.054 210 E CA -0.140 56.379 56.400 0.198 0.000 0.874 210 E CB -0.085 29.598 29.700 -0.027 0.000 1.011 210 E HN 0.471 nan 8.360 nan 0.000 0.474 211 H N 0.760 119.892 119.070 0.103 0.000 2.815 211 H HA 0.135 4.691 4.556 0.000 0.000 0.350 211 H C 0.005 175.399 175.328 0.110 0.000 1.080 211 H CA 0.032 56.129 56.048 0.081 0.000 1.433 211 H CB 0.656 30.465 29.762 0.079 0.000 1.432 211 H HN 0.127 nan 8.280 nan 0.000 0.592 212 S N 2.936 118.666 115.700 0.050 0.000 2.656 212 S HA 0.327 4.797 4.470 0.000 0.000 0.273 212 S C -1.198 173.341 174.600 -0.100 0.000 1.168 212 S CA -1.188 56.996 58.200 -0.027 0.000 0.817 212 S CB 2.636 65.870 63.200 0.056 0.000 1.146 212 S HN 0.687 nan 8.310 nan 0.000 0.475 213 E N -0.203 119.957 120.200 -0.066 0.000 2.222 213 E HA 0.734 5.084 4.350 0.000 0.000 0.267 213 E C -1.263 175.316 176.600 -0.035 0.000 0.884 213 E CA -0.232 56.150 56.400 -0.029 0.000 0.764 213 E CB 2.206 31.907 29.700 0.000 0.000 1.169 213 E HN 0.706 nan 8.360 nan 0.000 0.413 214 T N 2.109 116.647 114.554 -0.027 0.000 2.916 214 T HA 0.596 4.947 4.350 0.000 0.000 0.292 214 T C -1.125 173.461 174.700 -0.189 0.000 1.055 214 T CA -0.593 61.468 62.100 -0.065 0.000 1.009 214 T CB 1.344 70.234 68.868 0.037 0.000 1.118 214 T HN 0.255 nan 8.240 nan 0.000 0.497 215 V N 1.620 121.384 119.914 -0.250 0.000 2.555 215 V HA 0.884 5.004 4.120 0.000 0.000 0.302 215 V C -0.101 176.000 176.094 0.010 0.000 1.038 215 V CA -0.796 61.352 62.300 -0.253 0.000 0.887 215 V CB 1.471 33.061 31.823 -0.388 0.000 0.991 215 V HN 1.090 nan 8.190 nan 0.000 0.434 216 A N 4.897 127.747 122.820 0.049 0.000 2.423 216 A HA 1.033 5.353 4.320 0.000 0.000 0.304 216 A C -0.508 177.252 177.584 0.294 0.000 1.104 216 A CA -0.885 51.241 52.037 0.148 0.000 0.757 216 A CB 1.882 20.707 19.000 -0.292 0.000 1.313 216 A HN 1.002 nan 8.150 nan 0.000 0.423 217 R N -0.257 120.395 120.500 0.253 0.000 2.740 217 R HA 0.845 5.185 4.340 0.000 0.000 0.273 217 R C -1.141 175.070 176.300 -0.149 0.000 0.998 217 R CA -0.372 55.674 56.100 -0.089 0.000 0.900 217 R CB 1.822 31.602 30.300 -0.866 0.000 1.223 217 R HN 0.766 nan 8.270 nan 0.000 0.466 218 S N -0.002 115.544 115.700 -0.256 0.000 2.541 218 S HA 0.312 4.782 4.470 0.000 0.000 0.271 218 S C -0.181 174.351 174.600 -0.113 0.000 1.133 218 S CA -0.855 57.116 58.200 -0.383 0.000 0.876 218 S CB 1.808 64.312 63.200 -1.160 0.000 1.105 218 S HN 0.695 nan 8.310 nan 0.000 0.470 219 K N 1.872 122.201 120.400 -0.118 0.000 2.366 219 K HA 0.084 4.405 4.320 0.000 0.000 0.198 219 K C 0.421 176.995 176.600 -0.043 0.000 1.044 219 K CA 0.543 56.758 56.287 -0.120 0.000 0.973 219 K CB -0.345 32.059 32.500 -0.159 0.000 0.767 219 K HN 0.758 nan 8.250 nan 0.000 0.475 220 N N -0.072 118.520 118.700 -0.181 0.000 2.265 220 N HA 0.122 4.862 4.740 0.000 0.000 0.300 220 N C 0.583 175.697 175.510 -0.659 0.000 1.148 220 N CA -0.495 52.373 53.050 -0.304 0.000 0.772 220 N CB 1.771 40.122 38.487 -0.227 0.000 1.434 220 N HN -0.205 nan 8.380 nan 0.000 0.481 221 I N -0.115 119.807 120.570 -1.080 0.000 2.567 221 I HA -0.220 3.950 4.170 0.000 0.000 0.257 221 I C 0.514 176.363 176.117 -0.448 0.000 1.184 221 I CA 1.434 62.061 61.300 -1.122 0.000 1.451 221 I CB 0.107 37.356 38.000 -1.253 0.000 1.089 221 I HN 0.442 nan 8.210 nan 0.000 0.441 222 D N 0.989 121.178 120.400 -0.353 0.000 2.347 222 D HA 0.188 4.829 4.640 0.000 0.000 0.213 222 D C 0.865 177.110 176.300 -0.092 0.000 0.985 222 D CA 1.106 55.010 54.000 -0.161 0.000 0.879 222 D CB 0.295 41.009 40.800 -0.142 0.000 0.919 222 D HN 0.562 nan 8.370 nan 0.000 0.526 223 G N 0.494 109.112 108.800 -0.303 0.000 2.685 223 G HA2 -0.161 3.800 3.960 0.000 0.000 0.387 223 G HA3 -0.161 3.800 3.960 0.000 0.000 0.387 223 G C -2.658 172.105 174.900 -0.229 0.000 1.324 223 G CA -0.800 44.089 45.100 -0.352 0.000 0.878 223 G HN 0.016 nan 8.290 nan 0.000 0.527 224 P HA 0.551 nan 4.420 nan 0.000 0.281 224 P C -1.069 176.152 177.300 -0.132 0.000 1.249 224 P CA -0.361 62.703 63.100 -0.060 0.000 0.810 224 P CB 0.499 32.195 31.700 -0.006 0.000 1.008 225 Y N 0.267 120.577 120.300 0.017 0.000 2.320 225 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 225 Y C 1.337 177.268 175.900 0.053 0.000 1.055 225 Y CA -0.199 57.892 58.100 -0.015 0.000 1.143 225 Y CB 1.010 39.376 38.460 -0.157 0.000 1.193 225 Y HN 0.400 nan 8.280 nan 0.000 0.477 226 E N 3.037 123.341 120.200 0.173 0.000 2.266 226 E HA 0.502 4.852 4.350 0.000 0.000 0.277 226 E C -1.086 175.675 176.600 0.269 0.000 1.018 226 E CA -0.640 55.877 56.400 0.194 0.000 0.840 226 E CB 1.424 31.231 29.700 0.178 0.000 1.082 226 E HN 0.521 nan 8.360 nan 0.000 0.395 227 I N 2.045 122.701 120.570 0.143 0.000 2.472 227 I HA 0.023 4.193 4.170 0.000 0.000 0.290 227 I C 0.470 176.447 176.117 -0.233 0.000 1.016 227 I CA -0.643 60.651 61.300 -0.010 0.000 1.348 227 I CB 0.747 38.654 38.000 -0.155 0.000 1.417 227 I HN 0.628 nan 8.210 nan 0.000 0.521 228 D N 8.617 128.629 120.400 -0.647 0.000 2.520 228 D HA -0.022 4.618 4.640 0.000 0.000 0.243 228 D C -1.378 174.595 176.300 -0.545 0.000 1.160 228 D CA -1.550 51.665 54.000 -1.308 0.000 0.877 228 D CB 0.997 41.140 40.800 -1.094 0.000 1.150 228 D HN 0.254 nan 8.370 nan 0.000 0.494 229 P HA -0.110 nan 4.420 nan 0.000 0.225 229 P C 0.322 177.547 177.300 -0.125 0.000 1.148 229 P CA 0.804 63.808 63.100 -0.160 0.000 0.779 229 P CB 0.433 32.057 31.700 -0.127 0.000 0.780 230 E N -0.286 119.758 120.200 -0.261 0.000 2.444 230 E HA 0.033 4.383 4.350 0.000 0.000 0.191 230 E C 0.540 177.013 176.600 -0.211 0.000 1.041 230 E CA -0.621 55.643 56.400 -0.226 0.000 0.883 230 E CB -0.778 28.775 29.700 -0.245 0.000 1.024 230 E HN 0.453 nan 8.360 nan 0.000 0.470 231 Y N 0.888 121.018 120.300 -0.284 0.000 2.757 231 Y HA 0.245 4.795 4.550 0.000 0.000 0.344 231 Y C -2.292 173.515 175.900 -0.154 0.000 1.263 231 Y CA -2.401 55.565 58.100 -0.223 0.000 1.493 231 Y CB -0.720 37.624 38.460 -0.193 0.000 1.342 231 Y HN -0.187 nan 8.280 nan 0.000 0.627 232 P HA 0.065 nan 4.420 nan 0.000 0.276 232 P C 0.475 177.718 177.300 -0.096 0.000 1.252 232 P CA -0.560 62.525 63.100 -0.026 0.000 0.802 232 P CB 0.937 32.634 31.700 -0.005 0.000 1.035 233 L N 1.358 122.512 121.223 -0.114 0.000 2.083 233 L HA 0.079 4.419 4.340 0.000 0.000 0.209 233 L C 0.342 177.145 176.870 -0.112 0.000 1.083 233 L CA 1.983 56.731 54.840 -0.153 0.000 0.752 233 L CB -0.459 41.474 42.059 -0.210 0.000 0.899 233 L HN 0.288 nan 8.230 nan 0.000 0.433 234 L N -0.974 120.198 121.223 -0.085 0.000 2.505 234 L HA 0.619 4.959 4.340 0.000 0.000 0.266 234 L C -1.024 175.827 176.870 -0.033 0.000 0.954 234 L CA 0.308 55.095 54.840 -0.088 0.000 0.852 234 L CB 1.825 43.786 42.059 -0.162 0.000 1.282 234 L HN 0.008 nan 8.230 nan 0.000 0.403 235 T N 1.626 116.203 114.554 0.039 0.000 3.168 235 T HA 0.279 4.629 4.350 0.000 0.000 0.373 235 T C -0.767 174.033 174.700 0.167 0.000 1.681 235 T CA 0.123 62.298 62.100 0.126 0.000 1.135 235 T CB 1.371 70.360 68.868 0.201 0.000 1.477 235 T HN 0.567 nan 8.240 nan 0.000 0.480 236 S N 2.179 117.944 115.700 0.109 0.000 2.602 236 S HA 0.161 4.631 4.470 0.000 0.000 0.240 236 S C 1.063 175.615 174.600 -0.080 0.000 0.992 236 S CA -0.065 58.090 58.200 -0.076 0.000 0.971 236 S CB -0.334 62.850 63.200 -0.026 0.000 0.855 236 S HN 0.689 nan 8.310 nan 0.000 0.481 237 W N 3.066 124.370 121.300 0.006 0.000 2.338 237 W HA -0.210 4.450 4.660 0.000 0.000 0.304 237 W C 1.951 178.464 176.519 -0.009 0.000 1.212 237 W CA 2.313 59.695 57.345 0.061 0.000 1.264 237 W CB -0.431 29.105 29.460 0.125 0.000 1.142 237 W HN 0.657 nan 8.180 nan 0.000 0.512 238 H N -1.818 117.126 119.070 -0.209 0.000 2.547 238 H HA 0.084 4.640 4.556 0.000 0.000 0.266 238 H C -0.423 174.703 175.328 -0.336 0.000 0.988 238 H CA 1.018 56.780 56.048 -0.477 0.000 1.147 238 H CB -0.440 29.262 29.762 -0.100 0.000 1.365 238 H HN 0.089 nan 8.280 nan 0.000 0.589 239 D N 1.790 121.782 120.400 -0.679 0.000 2.375 239 D HA 0.159 4.800 4.640 0.000 0.000 0.259 239 D C -2.126 173.999 176.300 -0.291 0.000 1.235 239 D CA -2.261 51.484 54.000 -0.426 0.000 0.924 239 D CB 1.710 42.249 40.800 -0.435 0.000 1.143 239 D HN 0.031 nan 8.370 nan 0.000 0.529 240 P HA 0.079 nan 4.420 nan 0.000 0.245 240 P C 0.771 177.990 177.300 -0.135 0.000 1.212 240 P CA 0.194 63.168 63.100 -0.210 0.000 0.774 240 P CB 0.435 31.988 31.700 -0.245 0.000 0.999 241 R N -1.224 119.207 120.500 -0.115 0.000 2.290 241 R HA 0.121 4.461 4.340 0.000 0.000 0.197 241 R C 0.735 177.011 176.300 -0.040 0.000 0.913 241 R CA -0.310 55.747 56.100 -0.071 0.000 1.040 241 R CB -0.366 29.896 30.300 -0.064 0.000 0.992 241 R HN 0.105 nan 8.270 nan 0.000 0.500 242 N N 0.609 119.283 118.700 -0.044 0.000 2.454 242 N HA -0.041 4.699 4.740 0.000 0.000 0.254 242 N C 0.596 176.125 175.510 0.032 0.000 1.228 242 N CA 0.344 53.389 53.050 -0.009 0.000 0.900 242 N CB 0.983 39.456 38.487 -0.022 0.000 1.089 242 N HN -0.145 nan 8.380 nan 0.000 0.449 243 S N 1.619 117.348 115.700 0.048 0.000 2.399 243 S HA -0.031 4.439 4.470 0.000 0.000 0.231 243 S C 0.549 175.214 174.600 0.109 0.000 1.022 243 S CA 0.748 58.993 58.200 0.075 0.000 0.983 243 S CB -0.171 63.075 63.200 0.076 0.000 0.803 243 S HN 0.459 nan 8.310 nan 0.000 0.480 244 L N 2.374 123.663 121.223 0.109 0.000 2.272 244 L HA 0.412 4.752 4.340 0.000 0.000 0.289 244 L C 0.074 177.033 176.870 0.147 0.000 1.032 244 L CA -0.524 54.401 54.840 0.142 0.000 0.810 244 L CB 0.851 43.010 42.059 0.167 0.000 1.205 244 L HN 0.143 nan 8.230 nan 0.000 0.422 245 Q N 2.265 122.171 119.800 0.176 0.000 2.418 245 Q HA 0.381 4.721 4.340 0.000 0.000 0.276 245 Q C -0.319 175.779 176.000 0.165 0.000 1.081 245 Q CA -0.863 55.059 55.803 0.199 0.000 0.864 245 Q CB 1.918 30.851 28.738 0.326 0.000 1.384 245 Q HN 0.397 nan 8.270 nan 0.000 0.467 246 K N -0.775 119.716 120.400 0.152 0.000 3.071 246 K HA -0.152 4.168 4.320 0.000 0.000 0.265 246 K C -0.834 175.951 176.600 0.309 0.000 1.060 246 K CA 0.212 56.600 56.287 0.168 0.000 0.767 246 K CB -2.380 30.124 32.500 0.007 0.000 1.241 246 K HN 0.563 nan 8.250 nan 0.000 0.486 247 C N 1.283 120.708 119.300 0.208 0.000 2.540 247 C HA 0.544 5.004 4.460 0.000 0.000 0.377 247 C C 1.353 176.284 174.990 -0.098 0.000 1.274 247 C CA 0.317 59.419 59.018 0.141 0.000 1.718 247 C CB -0.405 27.345 27.740 0.016 0.000 2.391 247 C HN 0.708 nan 8.230 nan 0.000 0.565 248 G N 0.752 109.450 108.800 -0.171 0.000 2.428 248 G HA2 0.466 4.426 3.960 0.000 0.000 0.304 248 G HA3 0.466 4.426 3.960 0.000 0.000 0.304 248 G C -0.675 174.147 174.900 -0.130 0.000 1.303 248 G CA -0.617 44.130 45.100 -0.587 0.000 0.825 248 G HN 0.773 nan 8.290 nan 0.000 0.484 249 H N -1.041 117.958 119.070 -0.118 0.000 2.702 249 H HA 0.045 4.601 4.556 0.000 0.000 0.328 249 H C 0.439 175.927 175.328 0.268 0.000 1.111 249 H CA 1.011 57.184 56.048 0.209 0.000 1.109 249 H CB -0.984 28.977 29.762 0.333 0.000 1.606 249 H HN 1.380 nan 8.280 nan 0.000 0.399 250 A N 2.075 125.109 122.820 0.356 0.000 2.281 250 A HA 0.801 5.121 4.320 0.000 0.000 0.329 250 A C 0.032 177.888 177.584 0.452 0.000 1.122 250 A CA 0.112 52.391 52.037 0.403 0.000 0.850 250 A CB 1.302 20.516 19.000 0.357 0.000 1.207 250 A HN 0.820 nan 8.150 nan 0.000 0.495 251 S N -0.484 115.412 115.700 0.327 0.000 2.569 251 S HA 0.687 5.157 4.470 0.000 0.000 0.280 251 S C -1.164 173.488 174.600 0.087 0.000 1.111 251 S CA -0.631 57.695 58.200 0.209 0.000 0.887 251 S CB 1.281 64.532 63.200 0.084 0.000 1.095 251 S HN 1.180 nan 8.310 nan 0.000 0.476 252 L N 1.824 122.969 121.223 -0.131 0.000 2.329 252 L HA 0.848 5.188 4.340 0.000 0.000 0.279 252 L C -0.952 175.891 176.870 -0.045 0.000 1.014 252 L CA -0.652 54.030 54.840 -0.264 0.000 0.814 252 L CB 1.691 43.169 42.059 -0.969 0.000 1.257 252 L HN 0.760 nan 8.230 nan 0.000 0.424 253 V N 5.140 125.149 119.914 0.160 0.000 2.540 253 V HA 0.403 4.523 4.120 0.000 0.000 0.302 253 V C -0.863 175.367 176.094 0.226 0.000 1.035 253 V CA -0.486 61.959 62.300 0.241 0.000 0.873 253 V CB 1.607 33.627 31.823 0.328 0.000 0.992 253 V HN 0.908 nan 8.190 nan 0.000 0.428 254 H N 4.828 123.859 119.070 -0.065 0.000 2.761 254 H HA 0.409 4.965 4.556 0.000 0.000 0.284 254 H C 0.491 175.713 175.328 -0.177 0.000 1.105 254 H CA -0.184 55.547 56.048 -0.527 0.000 1.352 254 H CB 0.856 30.192 29.762 -0.710 0.000 1.423 254 H HN 0.908 nan 8.280 nan 0.000 0.464 255 T N 1.242 115.795 114.554 -0.002 0.000 2.813 255 T HA -0.099 4.251 4.350 0.000 0.000 0.297 255 T C 1.664 176.310 174.700 -0.090 0.000 1.036 255 T CA -0.476 61.678 62.100 0.089 0.000 1.044 255 T CB 0.731 69.586 68.868 -0.023 0.000 0.993 255 T HN 0.823 nan 8.240 nan 0.000 0.535 256 H N -0.141 118.964 119.070 0.059 0.000 2.545 256 H HA -0.022 4.535 4.556 0.000 0.000 0.282 256 H C 1.306 176.595 175.328 -0.065 0.000 1.020 256 H CA 1.321 57.335 56.048 -0.056 0.000 1.243 256 H CB -0.981 28.774 29.762 -0.012 0.000 1.377 256 H HN 0.774 nan 8.280 nan 0.000 0.581 257 T N -2.027 112.250 114.554 -0.461 0.000 3.188 257 T HA 0.043 4.394 4.350 0.000 0.000 0.250 257 T C 0.262 174.883 174.700 -0.131 0.000 1.077 257 T CA 0.294 62.223 62.100 -0.286 0.000 0.967 257 T CB -0.361 68.323 68.868 -0.305 0.000 1.006 257 T HN 0.310 nan 8.240 nan 0.000 0.552 258 D N 0.976 121.279 120.400 -0.162 0.000 2.746 258 D HA -0.148 4.492 4.640 0.000 0.000 0.236 258 D C -0.395 175.914 176.300 0.014 0.000 1.129 258 D CA 0.767 54.733 54.000 -0.056 0.000 0.691 258 D CB -1.332 39.493 40.800 0.043 0.000 1.077 258 D HN 0.796 nan 8.370 nan 0.000 0.432 259 E N -0.968 119.204 120.200 -0.046 0.000 2.299 259 E HA 0.707 5.057 4.350 0.000 0.000 0.260 259 E C -0.499 176.040 176.600 -0.102 0.000 0.944 259 E CA -0.918 55.512 56.400 0.050 0.000 0.815 259 E CB 0.997 30.818 29.700 0.201 0.000 1.252 259 E HN 0.155 nan 8.360 nan 0.000 0.418 260 W N 0.755 122.129 121.300 0.124 0.000 2.619 260 W HA 0.433 5.093 4.660 0.000 0.000 0.327 260 W C -1.153 175.254 176.519 -0.186 0.000 1.027 260 W CA -0.401 57.001 57.345 0.095 0.000 1.233 260 W CB 0.876 30.428 29.460 0.154 0.000 1.370 260 W HN 0.404 nan 8.180 nan 0.000 0.453 261 Y N 2.273 122.734 120.300 0.268 0.000 2.570 261 Y HA 0.703 5.253 4.550 0.000 0.000 0.345 261 Y C -0.797 175.208 175.900 0.176 0.000 1.014 261 Y CA -1.433 56.775 58.100 0.180 0.000 1.063 261 Y CB 2.122 40.652 38.460 0.116 0.000 1.272 261 Y HN 0.194 nan 8.280 nan 0.000 0.477 262 L N 2.219 123.629 121.223 0.312 0.000 2.406 262 L HA 0.840 5.180 4.340 0.000 0.000 0.270 262 L C -0.795 176.255 176.870 0.300 0.000 0.982 262 L CA -0.440 54.557 54.840 0.262 0.000 0.843 262 L CB 0.944 43.134 42.059 0.218 0.000 1.225 262 L HN 0.682 nan 8.230 nan 0.000 0.412 263 A N 3.703 126.669 122.820 0.243 0.000 2.354 263 A HA 0.697 5.017 4.320 0.000 0.000 0.269 263 A C -0.771 176.963 177.584 0.250 0.000 1.109 263 A CA 0.190 52.325 52.037 0.164 0.000 0.800 263 A CB -0.012 19.040 19.000 0.086 0.000 1.045 263 A HN 1.019 nan 8.150 nan 0.000 0.489 264 H N -0.900 118.226 119.070 0.093 0.000 2.981 264 H HA 0.597 5.153 4.556 0.000 0.000 0.327 264 H C -0.913 174.470 175.328 0.090 0.000 1.342 264 H CA -1.049 55.072 56.048 0.123 0.000 1.123 264 H CB 0.302 30.133 29.762 0.114 0.000 1.851 264 H HN 0.778 nan 8.280 nan 0.000 0.531 265 L N 0.939 122.271 121.223 0.181 0.000 2.421 265 L HA 0.821 5.161 4.340 0.000 0.000 0.263 265 L C -0.313 176.671 176.870 0.190 0.000 1.122 265 L CA -0.767 54.137 54.840 0.106 0.000 0.804 265 L CB 1.368 43.523 42.059 0.159 0.000 1.150 265 L HN 0.865 nan 8.230 nan 0.000 0.457 266 V N -2.142 117.837 119.914 0.109 0.000 3.188 266 V HA 1.030 5.151 4.120 0.000 0.000 0.305 266 V C -0.141 176.021 176.094 0.113 0.000 1.232 266 V CA -0.031 62.358 62.300 0.149 0.000 1.043 266 V CB 1.146 33.038 31.823 0.115 0.000 1.068 266 V HN 1.208 nan 8.190 nan 0.000 0.439 267 G N 0.625 109.491 108.800 0.111 0.000 2.482 267 G HA2 0.736 4.696 3.960 0.000 0.000 0.317 267 G HA3 0.736 4.696 3.960 0.000 0.000 0.317 267 G C -1.082 173.926 174.900 0.179 0.000 1.241 267 G CA -1.138 44.032 45.100 0.117 0.000 0.967 267 G HN 0.806 nan 8.290 nan 0.000 0.482 268 R N 2.125 122.767 120.500 0.238 0.000 2.310 268 R HA 0.304 4.644 4.340 0.000 0.000 0.316 268 R C -2.638 173.894 176.300 0.387 0.000 1.004 268 R CA -1.424 54.861 56.100 0.309 0.000 0.900 268 R CB 2.075 32.602 30.300 0.379 0.000 1.152 268 R HN 0.327 nan 8.270 nan 0.000 0.513 269 P HA 0.009 nan 4.420 nan 0.000 0.269 269 P C -0.027 177.342 177.300 0.115 0.000 1.209 269 P CA -0.187 63.063 63.100 0.250 0.000 0.776 269 P CB 0.665 32.479 31.700 0.190 0.000 0.876 270 L N 3.891 125.189 121.223 0.124 0.000 2.479 270 L HA 0.146 4.486 4.340 0.000 0.000 0.270 270 L C -1.685 175.154 176.870 -0.051 0.000 1.236 270 L CA -1.504 53.292 54.840 -0.073 0.000 0.823 270 L CB -0.738 41.372 42.059 0.084 0.000 1.098 270 L HN 0.295 nan 8.230 nan 0.000 0.500 271 P HA -0.094 nan 4.420 nan 0.000 0.262 271 P C 0.327 177.625 177.300 -0.003 0.000 1.182 271 P CA 0.195 63.260 63.100 -0.059 0.000 0.761 271 P CB 0.679 32.338 31.700 -0.069 0.000 0.795 272 V N 2.942 122.855 119.914 -0.002 0.000 3.406 272 V HA 0.190 4.310 4.120 0.000 0.000 0.263 272 V C 1.029 177.127 176.094 0.007 0.000 1.172 272 V CA 1.629 63.940 62.300 0.018 0.000 1.140 272 V CB -1.214 30.605 31.823 -0.008 0.000 0.784 272 V HN 0.946 nan 8.190 nan 0.000 0.467 273 G N 1.344 110.139 108.800 -0.009 0.000 2.601 273 G HA2 -0.369 3.591 3.960 0.000 0.000 0.252 273 G HA3 -0.369 3.591 3.960 0.000 0.000 0.252 273 G C 0.036 174.927 174.900 -0.014 0.000 1.294 273 G CA 0.313 45.406 45.100 -0.012 0.000 0.912 273 G HN 0.701 nan 8.290 nan 0.000 0.574 274 N N 1.776 120.468 118.700 -0.013 0.000 3.245 274 N HA 0.315 5.056 4.740 0.000 0.000 0.296 274 N C -0.202 175.299 175.510 -0.014 0.000 1.254 274 N CA 0.262 53.302 53.050 -0.016 0.000 1.190 274 N CB -0.135 38.343 38.487 -0.015 0.000 1.460 274 N HN 0.483 nan 8.380 nan 0.000 0.538 275 Q N 0.778 120.568 119.800 -0.017 0.000 2.423 275 Q HA 0.474 4.815 4.340 0.000 0.000 0.278 275 Q C -2.520 173.462 176.000 -0.029 0.000 1.097 275 Q CA -1.797 53.997 55.803 -0.016 0.000 0.809 275 Q CB 1.637 30.372 28.738 -0.004 0.000 1.391 275 Q HN 0.342 nan 8.270 nan 0.000 0.428 276 P HA -0.039 nan 4.420 nan 0.000 0.261 276 P C 0.743 178.004 177.300 -0.065 0.000 1.203 276 P CA 0.231 63.305 63.100 -0.044 0.000 0.767 276 P CB 0.632 32.310 31.700 -0.038 0.000 0.785 277 V N 4.655 124.524 119.914 -0.075 0.000 2.759 277 V HA -0.176 3.944 4.120 0.000 0.000 0.256 277 V C 1.986 177.997 176.094 -0.139 0.000 1.080 277 V CA 1.435 63.674 62.300 -0.102 0.000 1.101 277 V CB -0.575 31.192 31.823 -0.094 0.000 0.698 277 V HN 0.443 nan 8.190 nan 0.000 0.477 278 L N -0.368 120.780 121.223 -0.125 0.000 2.209 278 L HA -0.015 4.325 4.340 0.000 0.000 0.207 278 L C 2.461 179.253 176.870 -0.130 0.000 1.094 278 L CA 1.669 56.422 54.840 -0.145 0.000 0.790 278 L CB -0.408 41.581 42.059 -0.116 0.000 0.932 278 L HN 0.422 nan 8.230 nan 0.000 0.447 279 E N 0.603 120.743 120.200 -0.101 0.000 2.042 279 E HA -0.117 4.234 4.350 0.000 0.000 0.189 279 E C 0.686 177.216 176.600 -0.116 0.000 0.974 279 E CA 0.506 56.857 56.400 -0.082 0.000 0.806 279 E CB 0.317 29.987 29.700 -0.050 0.000 0.769 279 E HN 0.416 nan 8.360 nan 0.000 0.451 280 Q N 0.939 120.665 119.800 -0.124 0.000 2.569 280 Q HA 0.202 4.542 4.340 0.000 0.000 0.226 280 Q C 0.330 176.185 176.000 -0.241 0.000 1.136 280 Q CA -0.467 55.248 55.803 -0.146 0.000 0.947 280 Q CB 1.045 29.749 28.738 -0.057 0.000 1.218 280 Q HN 0.047 nan 8.270 nan 0.000 0.547 281 R N 0.830 121.079 120.500 -0.417 0.000 2.193 281 R HA 0.128 4.468 4.340 0.000 0.000 0.213 281 R C 0.640 176.590 176.300 -0.585 0.000 1.055 281 R CA 0.690 56.364 56.100 -0.710 0.000 0.995 281 R CB 0.288 29.762 30.300 -1.377 0.000 0.893 281 R HN 0.758 nan 8.270 nan 0.000 0.459 282 G N -0.516 108.069 108.800 -0.359 0.000 2.335 282 G HA2 -0.034 3.926 3.960 0.000 0.000 0.592 282 G HA3 -0.034 3.926 3.960 0.000 0.000 0.592 282 G C -1.833 173.026 174.900 -0.068 0.000 1.442 282 G CA -0.982 44.074 45.100 -0.075 0.000 0.976 282 G HN 0.041 nan 8.290 nan 0.000 0.652 283 Y N -0.685 119.723 120.300 0.179 0.000 2.364 283 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 283 Y C 0.618 176.653 175.900 0.224 0.000 0.975 283 Y CA -0.593 57.620 58.100 0.189 0.000 1.089 283 Y CB 2.169 40.710 38.460 0.136 0.000 1.192 283 Y HN 0.680 nan 8.280 nan 0.000 0.454 284 C N 5.879 125.389 119.300 0.349 0.000 2.357 284 C HA 0.220 4.680 4.460 0.000 0.000 0.300 284 C C -1.237 173.916 174.990 0.272 0.000 1.074 284 C CA -1.424 57.788 59.018 0.323 0.000 1.566 284 C CB 0.124 28.010 27.740 0.244 0.000 1.791 284 C HN 0.664 nan 8.230 nan 0.000 0.415 285 P HA -0.057 nan 4.420 nan 0.000 0.226 285 P C 0.895 178.237 177.300 0.070 0.000 1.153 285 P CA 1.141 64.321 63.100 0.133 0.000 0.777 285 P CB 0.235 32.039 31.700 0.173 0.000 0.794 286 L N -1.577 119.715 121.223 0.114 0.000 2.612 286 L HA 0.232 4.572 4.340 0.000 0.000 0.230 286 L C 1.559 178.477 176.870 0.080 0.000 1.140 286 L CA 0.271 55.134 54.840 0.039 0.000 0.896 286 L CB -1.241 40.762 42.059 -0.093 0.000 1.065 286 L HN 0.079 nan 8.230 nan 0.000 0.447 287 G N 1.377 110.256 108.800 0.132 0.000 2.552 287 G HA2 -0.307 3.653 3.960 0.000 0.000 0.265 287 G HA3 -0.307 3.653 3.960 0.000 0.000 0.265 287 G C -0.099 174.889 174.900 0.147 0.000 1.234 287 G CA -0.290 44.905 45.100 0.158 0.000 0.944 287 G HN 0.374 nan 8.290 nan 0.000 0.568 288 R N 1.116 121.716 120.500 0.167 0.000 2.294 288 R HA 0.548 4.888 4.340 0.000 0.000 0.319 288 R C 0.100 176.454 176.300 0.090 0.000 0.984 288 R CA -0.376 55.796 56.100 0.121 0.000 0.861 288 R CB 1.419 31.784 30.300 0.109 0.000 1.104 288 R HN 0.657 nan 8.270 nan 0.000 0.451 289 E N 0.591 120.811 120.200 0.035 0.000 2.303 289 E HA 0.374 4.724 4.350 0.000 0.000 0.254 289 E C -0.642 175.901 176.600 -0.095 0.000 0.979 289 E CA -0.906 55.470 56.400 -0.040 0.000 0.843 289 E CB 1.780 31.456 29.700 -0.042 0.000 1.245 289 E HN 0.267 nan 8.360 nan 0.000 0.413 290 T N 0.807 115.251 114.554 -0.183 0.000 2.797 290 T HA 0.476 4.827 4.350 0.000 0.000 0.279 290 T C -0.644 173.876 174.700 -0.300 0.000 0.991 290 T CA -0.482 61.465 62.100 -0.255 0.000 0.979 290 T CB 1.237 69.909 68.868 -0.327 0.000 0.943 290 T HN 0.253 nan 8.240 nan 0.000 0.444 291 S N 2.012 117.473 115.700 -0.398 0.000 2.671 291 S HA 0.805 5.275 4.470 0.000 0.000 0.299 291 S C -0.957 173.463 174.600 -0.300 0.000 1.116 291 S CA -0.829 57.158 58.200 -0.356 0.000 0.912 291 S CB 1.455 64.423 63.200 -0.385 0.000 1.130 291 S HN 0.781 nan 8.310 nan 0.000 0.501 292 I N 0.596 121.133 120.570 -0.056 0.000 2.619 292 I HA 0.564 4.734 4.170 0.000 0.000 0.292 292 I C -1.584 174.691 176.117 0.263 0.000 1.100 292 I CA -0.528 60.854 61.300 0.136 0.000 1.043 292 I CB 1.742 39.832 38.000 0.149 0.000 1.239 292 I HN 0.361 nan 8.210 nan 0.000 0.420 293 Q N 5.300 125.297 119.800 0.328 0.000 2.297 293 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 293 Q C -1.003 175.116 176.000 0.198 0.000 1.045 293 Q CA -0.714 55.237 55.803 0.246 0.000 0.861 293 Q CB 2.363 31.204 28.738 0.171 0.000 1.344 293 Q HN 0.701 nan 8.270 nan 0.000 0.452 294 R N 1.361 121.885 120.500 0.041 0.000 2.404 294 R HA 0.441 4.781 4.340 0.000 0.000 0.291 294 R C -0.525 175.647 176.300 -0.213 0.000 1.025 294 R CA -0.359 55.553 56.100 -0.314 0.000 0.991 294 R CB 0.592 30.741 30.300 -0.252 0.000 1.053 294 R HN 0.450 nan 8.270 nan 0.000 0.479 295 I N 4.036 124.449 120.570 -0.262 0.000 2.441 295 I HA 0.239 4.409 4.170 0.000 0.000 0.295 295 I C 0.092 176.096 176.117 -0.189 0.000 0.994 295 I CA -0.444 60.732 61.300 -0.208 0.000 1.144 295 I CB 1.668 39.562 38.000 -0.176 0.000 1.314 295 I HN 0.795 nan 8.210 nan 0.000 0.445 296 E N 4.553 124.601 120.200 -0.254 0.000 2.320 296 E HA 0.544 4.894 4.350 0.000 0.000 0.264 296 E C -1.976 174.409 176.600 -0.359 0.000 0.923 296 E CA -0.818 55.493 56.400 -0.148 0.000 0.796 296 E CB 1.731 31.402 29.700 -0.049 0.000 1.262 296 E HN 0.339 nan 8.360 nan 0.000 0.428 297 W N 1.002 122.217 121.300 -0.143 0.000 2.529 297 W HA 0.525 5.185 4.660 0.000 0.000 0.321 297 W C -1.180 175.303 176.519 -0.060 0.000 1.047 297 W CA -0.556 56.696 57.345 -0.156 0.000 1.216 297 W CB 2.126 31.435 29.460 -0.252 0.000 1.357 297 W HN 0.257 nan 8.180 nan 0.000 0.489 298 V N 3.961 123.975 119.914 0.167 0.000 2.524 298 V HA 0.197 4.317 4.120 0.000 0.000 0.297 298 V C -0.511 175.708 176.094 0.207 0.000 1.035 298 V CA -1.154 61.234 62.300 0.147 0.000 0.867 298 V CB 1.593 33.467 31.823 0.084 0.000 1.004 298 V HN 0.684 nan 8.190 nan 0.000 0.426 299 D N 4.020 124.522 120.400 0.170 0.000 2.772 299 D HA -0.188 4.452 4.640 0.000 0.000 0.233 299 D C 0.772 177.126 176.300 0.090 0.000 1.143 299 D CA 1.171 55.266 54.000 0.158 0.000 0.700 299 D CB -0.814 40.119 40.800 0.221 0.000 1.076 299 D HN 0.855 nan 8.370 nan 0.000 0.430 300 N N -2.306 116.465 118.700 0.118 0.000 2.782 300 N HA -0.254 4.486 4.740 0.000 0.000 0.251 300 N C -0.667 174.864 175.510 0.036 0.000 1.101 300 N CA 1.368 54.469 53.050 0.086 0.000 0.764 300 N CB -1.516 36.959 38.487 -0.020 0.000 1.122 300 N HN 0.560 nan 8.380 nan 0.000 0.561 301 W N 1.050 122.478 121.300 0.213 0.000 2.632 301 W HA 0.451 5.112 4.660 0.000 0.000 0.328 301 W C -2.016 174.278 176.519 -0.375 0.000 1.044 301 W CA -1.774 55.569 57.345 -0.003 0.000 1.225 301 W CB 1.460 30.881 29.460 -0.064 0.000 1.396 301 W HN -0.173 nan 8.180 nan 0.000 0.499 302 P HA 0.244 nan 4.420 nan 0.000 0.275 302 P C -0.500 176.490 177.300 -0.516 0.000 1.228 302 P CA -0.090 62.323 63.100 -1.145 0.000 0.786 302 P CB 1.094 32.076 31.700 -1.197 0.000 0.927 303 R N 1.225 121.443 120.500 -0.470 0.000 2.651 303 R HA 0.395 4.736 4.340 0.000 0.000 0.278 303 R C -1.006 175.161 176.300 -0.222 0.000 1.010 303 R CA -1.171 54.770 56.100 -0.265 0.000 0.896 303 R CB 1.683 31.877 30.300 -0.176 0.000 1.211 303 R HN 0.221 nan 8.270 nan 0.000 0.456 304 V N 3.110 122.931 119.914 -0.154 0.000 2.470 304 V HA 0.094 4.214 4.120 0.000 0.000 0.276 304 V C 0.703 176.752 176.094 -0.075 0.000 1.040 304 V CA -0.515 61.722 62.300 -0.105 0.000 1.008 304 V CB 1.236 33.012 31.823 -0.078 0.000 0.990 304 V HN 0.379 nan 8.190 nan 0.000 0.477 305 V N 5.467 125.342 119.914 -0.066 0.000 2.585 305 V HA 0.421 4.541 4.120 0.000 0.000 0.296 305 V C 1.409 177.498 176.094 -0.009 0.000 1.035 305 V CA 1.472 63.749 62.300 -0.038 0.000 1.084 305 V CB 0.365 32.165 31.823 -0.037 0.000 0.953 305 V HN 1.265 nan 8.190 nan 0.000 0.483 306 G N 3.174 111.973 108.800 -0.003 0.000 2.175 306 G HA2 0.174 4.134 3.960 0.000 0.000 0.244 306 G HA3 0.174 4.134 3.960 0.000 0.000 0.244 306 G C 0.695 175.602 174.900 0.012 0.000 0.982 306 G CA -0.132 44.975 45.100 0.011 0.000 0.641 306 G HN 2.396 nan 8.290 nan 0.000 0.527 307 G N -0.624 108.176 108.800 -0.000 0.000 2.742 307 G HA2 0.380 4.340 3.960 0.000 0.000 0.686 307 G HA3 0.380 4.340 3.960 0.000 0.000 0.686 307 G C 0.409 175.316 174.900 0.011 0.000 1.220 307 G CA 0.384 45.489 45.100 0.009 0.000 0.783 307 G HN 1.412 nan 8.290 nan 0.000 0.646 308 K N 0.447 120.856 120.400 0.014 0.000 2.362 308 K HA -0.123 4.197 4.320 0.000 0.000 0.200 308 K C 2.096 178.727 176.600 0.052 0.000 1.046 308 K CA 1.705 57.998 56.287 0.009 0.000 0.952 308 K CB 0.027 32.524 32.500 -0.005 0.000 0.753 308 K HN 0.594 nan 8.250 nan 0.000 0.466 309 Q N 1.777 121.636 119.800 0.097 0.000 2.291 309 Q HA -0.045 4.295 4.340 0.000 0.000 0.205 309 Q C 0.614 176.631 176.000 0.030 0.000 0.970 309 Q CA 1.433 57.269 55.803 0.055 0.000 0.876 309 Q CB -0.639 28.103 28.738 0.007 0.000 0.935 309 Q HN 0.393 nan 8.270 nan 0.000 0.455 310 G N 0.598 109.414 108.800 0.028 0.000 2.862 310 G HA2 -0.131 3.830 3.960 0.000 0.000 0.686 310 G HA3 -0.131 3.830 3.960 0.000 0.000 0.686 310 G C -0.863 174.091 174.900 0.089 0.000 1.134 310 G CA -0.067 45.067 45.100 0.056 0.000 0.791 310 G HN 0.325 nan 8.290 nan 0.000 0.592 311 S N 0.385 116.148 115.700 0.104 0.000 2.549 311 S HA 0.553 5.023 4.470 0.000 0.000 0.297 311 S C 1.185 175.849 174.600 0.106 0.000 1.115 311 S CA 0.022 58.276 58.200 0.091 0.000 1.059 311 S CB 2.049 65.295 63.200 0.077 0.000 1.046 311 S HN 1.564 nan 8.310 nan 0.000 0.506 312 V N 1.934 121.901 119.914 0.088 0.000 2.719 312 V HA 0.113 4.233 4.120 0.000 0.000 0.252 312 V C -0.009 176.133 176.094 0.080 0.000 1.065 312 V CA 1.241 63.593 62.300 0.086 0.000 1.086 312 V CB -0.275 31.594 31.823 0.077 0.000 0.700 312 V HN 0.686 nan 8.190 nan 0.000 0.467 313 N N -0.284 118.462 118.700 0.076 0.000 2.314 313 N HA 0.512 5.253 4.740 0.000 0.000 0.294 313 N C -1.433 174.128 175.510 0.085 0.000 1.029 313 N CA -0.112 52.982 53.050 0.074 0.000 0.845 313 N CB 2.435 40.958 38.487 0.060 0.000 1.321 313 N HN 0.007 nan 8.380 nan 0.000 0.481 314 V N 1.006 120.981 119.914 0.101 0.000 2.686 314 V HA 0.183 4.303 4.120 0.000 0.000 0.306 314 V C 0.163 176.339 176.094 0.138 0.000 1.065 314 V CA -0.926 61.454 62.300 0.132 0.000 0.894 314 V CB 2.351 34.286 31.823 0.187 0.000 1.004 314 V HN 0.606 nan 8.190 nan 0.000 0.424 315 E N 3.103 123.386 120.200 0.138 0.000 2.585 315 E HA 0.220 4.570 4.350 0.000 0.000 0.252 315 E C 0.258 176.983 176.600 0.208 0.000 0.981 315 E CA 0.043 56.526 56.400 0.138 0.000 0.943 315 E CB 0.833 30.606 29.700 0.122 0.000 0.923 315 E HN 0.849 nan 8.360 nan 0.000 0.486 316 A N 6.274 129.152 122.820 0.097 0.000 2.332 316 A HA 0.400 4.720 4.320 0.000 0.000 0.258 316 A C -2.114 175.474 177.584 0.007 0.000 1.087 316 A CA -1.230 50.795 52.037 -0.019 0.000 0.802 316 A CB 0.164 19.118 19.000 -0.077 0.000 1.042 316 A HN 0.577 nan 8.150 nan 0.000 0.489 317 P HA 0.153 nan 4.420 nan 0.000 0.273 317 P C -0.921 176.341 177.300 -0.064 0.000 1.250 317 P CA -0.214 62.852 63.100 -0.057 0.000 0.793 317 P CB 0.347 31.896 31.700 -0.251 0.000 1.011 318 K N 1.378 121.753 120.400 -0.041 0.000 2.278 318 K HA 0.377 4.697 4.320 0.000 0.000 0.237 318 K C -0.183 176.378 176.600 -0.066 0.000 1.229 318 K CA 0.157 56.420 56.287 -0.040 0.000 1.155 318 K CB -0.776 31.714 32.500 -0.018 0.000 1.590 318 K HN 0.389 nan 8.250 nan 0.000 0.290 319 I N 2.250 122.776 120.570 -0.073 0.000 2.571 319 I HA 0.244 4.415 4.170 0.000 0.000 0.289 319 I C -2.361 173.716 176.117 -0.067 0.000 1.115 319 I CA -2.573 58.696 61.300 -0.052 0.000 1.045 319 I CB 2.197 40.155 38.000 -0.069 0.000 1.238 319 I HN 0.185 nan 8.210 nan 0.000 0.424 320 P HA 0.078 nan 4.420 nan 0.000 0.269 320 P C -0.521 176.705 177.300 -0.123 0.000 1.209 320 P CA -0.272 62.782 63.100 -0.077 0.000 0.776 320 P CB 0.551 32.212 31.700 -0.064 0.000 0.876 321 E N 1.084 121.199 120.200 -0.141 0.000 2.384 321 E HA 0.220 4.570 4.350 0.000 0.000 0.266 321 E C -1.152 175.288 176.600 -0.266 0.000 1.012 321 E CA -0.275 56.007 56.400 -0.196 0.000 0.901 321 E CB 0.355 29.954 29.700 -0.168 0.000 0.967 321 E HN 0.082 nan 8.360 nan 0.000 0.435 322 V N 5.523 125.199 119.914 -0.397 0.000 2.447 322 V HA 0.261 4.381 4.120 0.000 0.000 0.292 322 V C -0.330 175.216 176.094 -0.913 0.000 1.021 322 V CA -0.806 61.127 62.300 -0.612 0.000 0.850 322 V CB 1.597 33.002 31.823 -0.697 0.000 1.005 322 V HN 0.670 nan 8.190 nan 0.000 0.426 323 K N 3.213 123.161 120.400 -0.754 0.000 2.090 323 K HA 0.601 4.921 4.320 0.000 0.000 0.249 323 K C -1.224 174.854 176.600 -0.870 0.000 0.995 323 K CA -0.420 55.436 56.287 -0.718 0.000 0.914 323 K CB 1.695 33.993 32.500 -0.335 0.000 1.057 323 K HN 0.557 nan 8.250 nan 0.000 0.462 324 W N 0.507 121.702 121.300 -0.175 0.000 2.761 324 W HA 0.272 4.932 4.660 0.000 0.000 0.340 324 W C 0.051 176.506 176.519 -0.106 0.000 1.072 324 W CA -0.815 56.399 57.345 -0.217 0.000 1.215 324 W CB 1.114 30.354 29.460 -0.367 0.000 1.420 324 W HN 0.446 nan 8.180 nan 0.000 0.519 325 E N 2.032 122.341 120.200 0.182 0.000 2.415 325 E HA 0.030 4.380 4.350 0.000 0.000 0.262 325 E C 0.207 176.874 176.600 0.112 0.000 1.038 325 E CA 0.098 56.558 56.400 0.100 0.000 0.921 325 E CB 0.538 30.289 29.700 0.084 0.000 0.950 325 E HN 0.124 nan 8.360 nan 0.000 0.438 326 K N 0.613 121.031 120.400 0.030 0.000 2.518 326 K HA -0.048 4.272 4.320 0.000 0.000 0.276 326 K C 0.704 177.310 176.600 0.010 0.000 0.974 326 K CA 0.986 57.260 56.287 -0.022 0.000 0.986 326 K CB 0.404 32.780 32.500 -0.206 0.000 0.901 326 K HN 0.705 nan 8.250 nan 0.000 0.497 327 T N -0.579 114.020 114.554 0.075 0.000 3.086 327 T HA 0.076 4.426 4.350 0.000 0.000 0.250 327 T C -0.051 174.744 174.700 0.159 0.000 1.074 327 T CA -0.072 62.100 62.100 0.120 0.000 0.988 327 T CB -0.265 68.680 68.868 0.129 0.000 0.988 327 T HN 0.559 nan 8.240 nan 0.000 0.530 328 Y N -1.389 118.902 120.300 -0.015 0.000 2.615 328 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 328 Y C -1.569 174.333 175.900 0.003 0.000 1.089 328 Y CA -2.124 55.954 58.100 -0.037 0.000 1.049 328 Y CB 0.698 39.094 38.460 -0.107 0.000 1.296 328 Y HN -0.213 nan 8.280 nan 0.000 0.470 329 D N 1.798 122.224 120.400 0.043 0.000 2.225 329 D HA 0.147 4.787 4.640 0.000 0.000 0.248 329 D C 0.411 176.788 176.300 0.127 0.000 1.096 329 D CA -0.183 53.807 54.000 -0.016 0.000 0.863 329 D CB 1.903 42.725 40.800 0.036 0.000 1.156 329 D HN 0.845 nan 8.370 nan 0.000 0.450 330 E N 1.189 121.406 120.200 0.027 0.000 2.130 330 E HA -0.202 4.148 4.350 0.000 0.000 0.196 330 E C 0.488 177.185 176.600 0.162 0.000 0.998 330 E CA 1.160 57.657 56.400 0.163 0.000 0.806 330 E CB 0.223 29.952 29.700 0.049 0.000 0.738 330 E HN 0.213 nan 8.360 nan 0.000 0.459 331 K N 1.552 122.001 120.400 0.081 0.000 2.389 331 K HA 0.046 4.366 4.320 0.000 0.000 0.261 331 K C -1.370 175.269 176.600 0.066 0.000 1.014 331 K CA -0.382 55.941 56.287 0.060 0.000 0.920 331 K CB 1.047 33.525 32.500 -0.036 0.000 1.149 331 K HN -0.211 nan 8.250 nan 0.000 0.444 332 D N 3.327 123.780 120.400 0.089 0.000 2.347 332 D HA 0.105 4.745 4.640 0.000 0.000 0.235 332 D C -0.229 175.981 176.300 -0.150 0.000 1.149 332 D CA -0.082 53.905 54.000 -0.022 0.000 0.850 332 D CB 0.871 41.652 40.800 -0.033 0.000 1.061 332 D HN 0.598 nan 8.370 nan 0.000 0.487 333 N N 2.731 121.414 118.700 -0.028 0.000 2.336 333 N HA 0.049 4.789 4.740 0.000 0.000 0.189 333 N C -0.326 175.307 175.510 0.205 0.000 1.113 333 N CA -0.237 52.863 53.050 0.083 0.000 0.858 333 N CB -0.017 38.531 38.487 0.102 0.000 0.970 333 N HN 0.317 nan 8.380 nan 0.000 0.471 334 F N 0.119 120.201 119.950 0.219 0.000 3.091 334 F HA -0.245 4.282 4.527 0.000 0.000 0.288 334 F C 0.374 176.256 175.800 0.137 0.000 0.907 334 F CA 0.149 58.257 58.000 0.180 0.000 1.028 334 F CB -1.899 37.210 39.000 0.181 0.000 1.022 334 F HN 0.227 nan 8.300 nan 0.000 0.665 335 D N -0.900 119.659 120.400 0.265 0.000 2.339 335 D HA 0.088 4.729 4.640 0.000 0.000 0.217 335 D C 1.136 177.530 176.300 0.156 0.000 1.050 335 D CA 0.858 54.967 54.000 0.182 0.000 0.856 335 D CB 0.490 41.370 40.800 0.132 0.000 0.922 335 D HN 0.297 nan 8.370 nan 0.000 0.518 336 S N 0.593 116.403 115.700 0.182 0.000 2.568 336 S HA 0.228 4.698 4.470 0.000 0.000 0.302 336 S C 0.100 174.792 174.600 0.153 0.000 1.082 336 S CA -0.751 57.537 58.200 0.147 0.000 1.009 336 S CB 1.640 64.924 63.200 0.140 0.000 1.069 336 S HN -0.040 nan 8.310 nan 0.000 0.500 337 D N 1.840 122.308 120.400 0.113 0.000 2.342 337 D HA 0.126 4.767 4.640 0.000 0.000 0.221 337 D C 0.114 176.471 176.300 0.094 0.000 1.101 337 D CA 0.054 54.113 54.000 0.098 0.000 0.837 337 D CB 0.023 40.867 40.800 0.073 0.000 0.938 337 D HN 0.294 nan 8.370 nan 0.000 0.508 338 K N 1.111 121.577 120.400 0.110 0.000 2.316 338 K HA 0.218 4.538 4.320 0.000 0.000 0.267 338 K C -0.721 175.970 176.600 0.152 0.000 1.025 338 K CA -0.993 55.358 56.287 0.106 0.000 0.896 338 K CB 1.129 33.682 32.500 0.089 0.000 1.124 338 K HN 0.022 nan 8.250 nan 0.000 0.451 339 L N 4.799 126.113 121.223 0.152 0.000 2.499 339 L HA 0.012 4.352 4.340 0.000 0.000 0.273 339 L C 0.542 177.560 176.870 0.247 0.000 1.195 339 L CA 0.606 55.586 54.840 0.234 0.000 0.882 339 L CB 0.135 42.291 42.059 0.160 0.000 1.133 339 L HN 0.652 nan 8.230 nan 0.000 0.483 340 N N 4.021 122.922 118.700 0.335 0.000 2.353 340 N HA -0.153 4.588 4.740 0.000 0.000 0.248 340 N C 1.330 176.865 175.510 0.042 0.000 1.240 340 N CA 0.280 53.412 53.050 0.137 0.000 0.862 340 N CB 0.476 38.949 38.487 -0.024 0.000 1.086 340 N HN 0.857 nan 8.380 nan 0.000 0.453 341 I N 3.179 123.748 120.570 -0.002 0.000 2.567 341 I HA -0.241 3.930 4.170 0.000 0.000 0.257 341 I C 1.294 177.373 176.117 -0.062 0.000 1.184 341 I CA 0.963 62.262 61.300 -0.002 0.000 1.451 341 I CB -0.051 37.960 38.000 0.019 0.000 1.089 341 I HN 0.537 nan 8.210 nan 0.000 0.441 342 N N 0.248 118.821 118.700 -0.212 0.000 2.467 342 N HA -0.022 4.719 4.740 0.000 0.000 0.184 342 N C -0.194 175.075 175.510 -0.401 0.000 1.106 342 N CA 0.417 53.255 53.050 -0.353 0.000 0.892 342 N CB 0.146 38.306 38.487 -0.545 0.000 0.969 342 N HN 0.149 nan 8.380 nan 0.000 0.454 343 F N 1.606 121.454 119.950 -0.170 0.000 2.404 343 F HA 0.335 4.862 4.527 0.000 0.000 0.345 343 F C 0.860 176.563 175.800 -0.161 0.000 1.110 343 F CA -0.452 57.436 58.000 -0.188 0.000 1.130 343 F CB 0.937 39.843 39.000 -0.157 0.000 1.129 343 F HN -0.248 nan 8.300 nan 0.000 0.500 344 Q N 0.852 120.706 119.800 0.089 0.000 2.445 344 Q HA 0.718 5.058 4.340 0.000 0.000 0.281 344 Q C -0.879 175.189 176.000 0.112 0.000 1.101 344 Q CA -1.056 54.795 55.803 0.080 0.000 0.833 344 Q CB 2.662 31.483 28.738 0.139 0.000 1.416 344 Q HN 0.742 nan 8.270 nan 0.000 0.451 345 S N -0.497 115.297 115.700 0.156 0.000 2.709 345 S HA 0.634 5.104 4.470 0.000 0.000 0.302 345 S C -0.744 173.838 174.600 -0.030 0.000 1.127 345 S CA -0.899 57.310 58.200 0.014 0.000 0.905 345 S CB 0.665 63.825 63.200 -0.067 0.000 1.151 345 S HN 0.476 nan 8.310 nan 0.000 0.510 346 L N 2.108 123.145 121.223 -0.309 0.000 2.313 346 L HA 0.487 4.827 4.340 0.000 0.000 0.282 346 L C 1.269 177.980 176.870 -0.264 0.000 1.092 346 L CA -0.320 54.234 54.840 -0.477 0.000 0.831 346 L CB 0.233 41.954 42.059 -0.564 0.000 1.159 346 L HN 0.920 nan 8.230 nan 0.000 0.442 347 R N 1.363 121.750 120.500 -0.189 0.000 2.991 347 R HA -0.253 4.087 4.340 0.000 0.000 0.236 347 R C 0.143 176.290 176.300 -0.254 0.000 0.788 347 R CA 2.122 58.133 56.100 -0.148 0.000 1.764 347 R CB -1.303 28.869 30.300 -0.213 0.000 1.289 347 R HN 0.735 nan 8.270 nan 0.000 0.583 348 I N -1.430 118.877 120.570 -0.439 0.000 3.002 348 I HA 0.631 4.801 4.170 0.000 0.000 0.310 348 I C -2.678 172.820 176.117 -1.033 0.000 1.087 348 I CA -2.989 57.857 61.300 -0.758 0.000 1.017 348 I CB 2.251 40.012 38.000 -0.398 0.000 1.226 348 I HN -0.270 nan 8.210 nan 0.000 0.443 349 P HA 0.218 nan 4.420 nan 0.000 0.268 349 P C -0.623 176.526 177.300 -0.251 0.000 1.205 349 P CA 0.013 62.773 63.100 -0.567 0.000 0.771 349 P CB 0.520 32.048 31.700 -0.287 0.000 0.858 350 L N 2.549 123.710 121.223 -0.104 0.000 2.416 350 L HA 0.234 4.574 4.340 0.000 0.000 0.272 350 L C 1.340 178.183 176.870 -0.045 0.000 1.161 350 L CA 0.329 55.129 54.840 -0.066 0.000 0.845 350 L CB 0.226 42.265 42.059 -0.033 0.000 1.119 350 L HN 0.501 nan 8.230 nan 0.000 0.464 351 T N -1.920 112.610 114.554 -0.039 0.000 2.927 351 T HA 0.269 4.620 4.350 0.000 0.000 0.286 351 T C 0.733 175.433 174.700 -0.000 0.000 1.040 351 T CA -0.903 61.181 62.100 -0.026 0.000 1.010 351 T CB 1.616 70.458 68.868 -0.044 0.000 1.177 351 T HN 0.459 nan 8.240 nan 0.000 0.546 352 E N 0.608 120.807 120.200 -0.003 0.000 2.333 352 E HA -0.081 4.269 4.350 0.000 0.000 0.198 352 E C 1.234 177.815 176.600 -0.030 0.000 1.007 352 E CA 0.602 57.014 56.400 0.020 0.000 0.845 352 E CB -0.199 29.499 29.700 -0.002 0.000 0.766 352 E HN 0.492 nan 8.360 nan 0.000 0.507 353 N N -0.031 118.614 118.700 -0.093 0.000 2.467 353 N HA 0.056 4.796 4.740 0.000 0.000 0.184 353 N C 1.613 177.090 175.510 -0.055 0.000 1.106 353 N CA 0.368 53.289 53.050 -0.215 0.000 0.892 353 N CB 0.464 38.853 38.487 -0.164 0.000 0.969 353 N HN 0.284 nan 8.380 nan 0.000 0.454 354 I N -0.750 119.878 120.570 0.097 0.000 3.443 354 I HA 0.231 4.402 4.170 0.000 0.000 0.277 354 I C 0.342 176.592 176.117 0.222 0.000 1.169 354 I CA 0.064 61.454 61.300 0.151 0.000 1.419 354 I CB 0.399 38.418 38.000 0.030 0.000 1.331 354 I HN -0.113 nan 8.210 nan 0.000 0.458 355 A N 0.115 123.029 122.820 0.157 0.000 2.488 355 A HA 0.733 5.053 4.320 0.000 0.000 0.298 355 A C -0.841 176.788 177.584 0.074 0.000 1.044 355 A CA -0.307 51.757 52.037 0.044 0.000 0.693 355 A CB 1.840 20.804 19.000 -0.061 0.000 1.272 355 A HN -0.011 nan 8.150 nan 0.000 0.402 356 S N 1.470 117.184 115.700 0.023 0.000 2.572 356 S HA 0.539 5.010 4.470 0.000 0.000 0.274 356 S C -0.027 174.555 174.600 -0.031 0.000 1.150 356 S CA -0.540 57.688 58.200 0.047 0.000 0.944 356 S CB 0.910 64.214 63.200 0.174 0.000 1.071 356 S HN 0.658 nan 8.310 nan 0.000 0.479 357 L N 4.167 125.383 121.223 -0.011 0.000 2.554 357 L HA 0.314 4.654 4.340 0.000 0.000 0.225 357 L C 1.910 178.804 176.870 0.041 0.000 1.104 357 L CA 0.336 55.176 54.840 -0.001 0.000 0.866 357 L CB 0.011 42.088 42.059 0.031 0.000 1.047 357 L HN 0.594 nan 8.230 nan 0.000 0.468 358 K N -0.143 120.286 120.400 0.048 0.000 2.284 358 K HA 0.146 4.466 4.320 0.000 0.000 0.198 358 K C 2.205 178.842 176.600 0.062 0.000 1.048 358 K CA 0.720 57.041 56.287 0.057 0.000 0.987 358 K CB 0.146 32.677 32.500 0.053 0.000 0.800 358 K HN 0.161 nan 8.250 nan 0.000 0.486 359 A N 1.876 124.740 122.820 0.073 0.000 1.908 359 A HA -0.148 4.172 4.320 0.000 0.000 0.218 359 A C 1.075 178.699 177.584 0.066 0.000 1.181 359 A CA 1.347 53.437 52.037 0.087 0.000 0.627 359 A CB -0.065 19.018 19.000 0.138 0.000 0.818 359 A HN 0.145 nan 8.150 nan 0.000 0.445 360 K N -0.294 120.140 120.400 0.056 0.000 2.668 360 K HA 0.337 4.657 4.320 0.000 0.000 0.246 360 K C -0.940 175.707 176.600 0.077 0.000 0.976 360 K CA -0.701 55.624 56.287 0.064 0.000 0.902 360 K CB 0.967 33.505 32.500 0.064 0.000 1.172 360 K HN 0.061 nan 8.250 nan 0.000 0.452 361 K N 2.247 122.695 120.400 0.080 0.000 2.524 361 K HA 0.063 4.384 4.320 0.000 0.000 0.279 361 K C 0.873 177.542 176.600 0.116 0.000 0.993 361 K CA 2.047 58.389 56.287 0.092 0.000 1.030 361 K CB 0.202 32.750 32.500 0.080 0.000 0.891 361 K HN 0.774 nan 8.250 nan 0.000 0.488 362 G N 2.689 111.577 108.800 0.147 0.000 2.162 362 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 362 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 362 G C -0.331 174.715 174.900 0.243 0.000 0.976 362 G CA 0.376 45.589 45.100 0.188 0.000 0.655 362 G HN 0.715 nan 8.290 nan 0.000 0.533 363 N N -0.749 118.070 118.700 0.198 0.000 2.229 363 N HA 0.505 5.245 4.740 0.000 0.000 0.298 363 N C -1.326 174.170 175.510 -0.022 0.000 1.114 363 N CA -0.792 52.361 53.050 0.173 0.000 0.776 363 N CB 2.176 40.751 38.487 0.148 0.000 1.501 363 N HN 0.137 nan 8.380 nan 0.000 0.474 364 L N 2.101 123.153 121.223 -0.285 0.000 2.261 364 L HA 0.333 4.673 4.340 0.000 0.000 0.289 364 L C 0.203 176.971 176.870 -0.170 0.000 1.059 364 L CA -0.182 54.355 54.840 -0.505 0.000 0.816 364 L CB 0.135 41.436 42.059 -1.263 0.000 1.191 364 L HN 0.474 nan 8.230 nan 0.000 0.431 365 R N 5.561 125.948 120.500 -0.189 0.000 2.229 365 R HA 0.565 4.906 4.340 0.000 0.000 0.328 365 R C -1.490 174.595 176.300 -0.357 0.000 1.009 365 R CA -0.449 55.492 56.100 -0.264 0.000 0.864 365 R CB 0.527 30.605 30.300 -0.369 0.000 1.085 365 R HN 0.740 nan 8.270 nan 0.000 0.453 366 L N 5.830 126.903 121.223 -0.250 0.000 2.296 366 L HA 0.384 4.725 4.340 0.000 0.000 0.286 366 L C -0.945 175.761 176.870 -0.273 0.000 1.023 366 L CA -1.014 53.709 54.840 -0.196 0.000 0.812 366 L CB 1.294 43.335 42.059 -0.029 0.000 1.223 366 L HN 0.636 nan 8.230 nan 0.000 0.421 367 Y N 1.166 121.467 120.300 0.001 0.000 2.383 367 Y HA 0.325 4.876 4.550 0.000 0.000 0.344 367 Y C 1.255 177.156 175.900 0.002 0.000 0.986 367 Y CA -0.514 57.591 58.100 0.008 0.000 1.175 367 Y CB 1.060 39.517 38.460 -0.005 0.000 1.152 367 Y HN 0.663 nan 8.280 nan 0.000 0.511 368 G N 4.560 113.441 108.800 0.135 0.000 2.225 368 G HA2 0.143 4.103 3.960 0.000 0.000 0.245 368 G HA3 0.143 4.103 3.960 0.000 0.000 0.245 368 G C 0.179 175.113 174.900 0.057 0.000 1.249 368 G CA -0.341 44.803 45.100 0.072 0.000 0.919 368 G HN 0.474 nan 8.290 nan 0.000 0.486 369 K N 1.687 122.100 120.400 0.022 0.000 1.828 369 K HA 0.315 4.635 4.320 0.000 0.000 0.268 369 K C 0.564 177.162 176.600 -0.003 0.000 0.973 369 K CA -0.633 55.661 56.287 0.012 0.000 1.093 369 K CB 0.251 32.758 32.500 0.011 0.000 2.798 369 K HN 0.635 nan 8.250 nan 0.000 1.015 370 E N 1.286 121.484 120.200 -0.003 0.000 2.342 370 E HA 0.135 4.485 4.350 0.000 0.000 0.257 370 E C 0.073 176.658 176.600 -0.025 0.000 1.150 370 E CA -0.348 56.052 56.400 0.000 0.000 0.926 370 E CB 0.660 30.377 29.700 0.029 0.000 1.074 370 E HN 0.499 nan 8.360 nan 0.000 0.449 371 S N 0.166 115.856 115.700 -0.016 0.000 2.606 371 S HA 0.045 4.515 4.470 0.000 0.000 0.257 371 S C 1.063 175.603 174.600 -0.100 0.000 1.327 371 S CA -0.470 57.695 58.200 -0.058 0.000 0.984 371 S CB 0.285 63.478 63.200 -0.011 0.000 0.941 371 S HN 0.519 nan 8.310 nan 0.000 0.576 372 L N 0.722 121.798 121.223 -0.244 0.000 2.549 372 L HA -0.019 4.322 4.340 0.000 0.000 0.229 372 L C 2.403 179.269 176.870 -0.006 0.000 1.158 372 L CA 1.258 55.866 54.840 -0.387 0.000 0.842 372 L CB -0.838 40.525 42.059 -1.160 0.000 0.952 372 L HN 1.024 nan 8.230 nan 0.000 0.452 373 T N -5.618 109.044 114.554 0.180 0.000 3.086 373 T HA 0.056 4.406 4.350 0.000 0.000 0.250 373 T C 0.815 175.673 174.700 0.264 0.000 1.074 373 T CA -0.188 62.135 62.100 0.371 0.000 0.988 373 T CB 0.207 69.355 68.868 0.468 0.000 0.988 373 T HN 0.072 nan 8.240 nan 0.000 0.530 374 S N 2.197 118.002 115.700 0.176 0.000 2.513 374 S HA 0.352 4.822 4.470 0.000 0.000 0.276 374 S C 1.252 175.937 174.600 0.141 0.000 1.254 374 S CA -0.351 57.958 58.200 0.181 0.000 1.053 374 S CB 0.831 64.121 63.200 0.151 0.000 0.958 374 S HN 0.530 nan 8.310 nan 0.000 0.491 375 T N 2.862 117.499 114.554 0.138 0.000 3.235 375 T HA 0.272 4.622 4.350 0.000 0.000 0.251 375 T C 0.662 175.173 174.700 -0.315 0.000 1.060 375 T CA 0.051 62.100 62.100 -0.084 0.000 0.949 375 T CB -0.449 68.326 68.868 -0.156 0.000 1.020 375 T HN 0.524 nan 8.240 nan 0.000 0.564 376 F N 1.666 121.602 119.950 -0.024 0.000 2.453 376 F HA 0.380 4.907 4.527 0.000 0.000 0.239 376 F C 0.971 176.730 175.800 -0.067 0.000 1.013 376 F CA -0.274 57.701 58.000 -0.043 0.000 1.025 376 F CB -0.046 38.937 39.000 -0.029 0.000 1.214 376 F HN -0.040 nan 8.300 nan 0.000 0.681 377 T N 1.953 116.594 114.554 0.145 0.000 2.934 377 T HA 0.357 4.708 4.350 0.000 0.000 0.328 377 T C -0.847 173.862 174.700 0.014 0.000 1.068 377 T CA -0.547 61.575 62.100 0.036 0.000 1.018 377 T CB 0.939 69.829 68.868 0.036 0.000 1.009 377 T HN 0.061 nan 8.240 nan 0.000 0.471 378 Q N 1.731 121.521 119.800 -0.016 0.000 2.322 378 Q HA 0.612 4.952 4.340 0.000 0.000 0.265 378 Q C -0.371 175.629 176.000 0.000 0.000 0.985 378 Q CA -0.863 54.934 55.803 -0.010 0.000 0.849 378 Q CB 2.148 30.888 28.738 0.003 0.000 1.274 378 Q HN 0.754 nan 8.270 nan 0.000 0.449 379 A N 3.790 126.609 122.820 -0.001 0.000 2.797 379 A HA 0.344 4.664 4.320 0.000 0.000 0.296 379 A C -1.053 176.549 177.584 0.031 0.000 1.580 379 A CA 0.175 52.211 52.037 -0.002 0.000 1.277 379 A CB -0.556 18.443 19.000 -0.001 0.000 1.101 379 A HN 0.506 nan 8.150 nan 0.000 0.562 380 F N 3.579 123.411 119.950 -0.197 0.000 2.630 380 F HA 0.560 5.087 4.527 0.000 0.000 0.325 380 F C -1.091 174.582 175.800 -0.213 0.000 1.184 380 F CA -2.208 55.649 58.000 -0.237 0.000 1.011 380 F CB 1.213 40.052 39.000 -0.269 0.000 1.268 380 F HN 0.517 nan 8.300 nan 0.000 0.480 381 I N 3.208 123.639 120.570 -0.231 0.000 2.646 381 I HA 1.050 5.220 4.170 0.000 0.000 0.299 381 I C -0.985 174.837 176.117 -0.491 0.000 1.036 381 I CA -0.726 60.308 61.300 -0.443 0.000 1.074 381 I CB 1.978 39.671 38.000 -0.512 0.000 1.258 381 I HN 0.788 nan 8.210 nan 0.000 0.430 382 A N 4.071 126.687 122.820 -0.341 0.000 2.606 382 A HA 0.930 5.250 4.320 0.000 0.000 0.293 382 A C -1.134 176.513 177.584 0.105 0.000 1.082 382 A CA -0.982 50.973 52.037 -0.137 0.000 0.685 382 A CB 1.816 20.638 19.000 -0.297 0.000 1.284 382 A HN 0.956 nan 8.150 nan 0.000 0.408 383 R N 0.204 120.736 120.500 0.052 0.000 2.795 383 R HA 0.774 5.114 4.340 0.000 0.000 0.275 383 R C -0.829 175.115 176.300 -0.594 0.000 0.981 383 R CA -0.820 55.112 56.100 -0.279 0.000 0.917 383 R CB 1.004 31.013 30.300 -0.484 0.000 1.202 383 R HN 0.620 nan 8.270 nan 0.000 0.469 384 R N 1.010 120.922 120.500 -0.979 0.000 2.590 384 R HA 0.090 4.430 4.340 0.000 0.000 0.274 384 R C -0.567 175.424 176.300 -0.515 0.000 1.061 384 R CA -0.146 55.314 56.100 -1.067 0.000 1.081 384 R CB 0.364 30.157 30.300 -0.844 0.000 0.984 384 R HN 0.484 nan 8.270 nan 0.000 0.448 385 W N 2.483 123.471 121.300 -0.519 0.000 2.397 385 W HA 0.026 4.686 4.660 0.000 0.000 0.327 385 W C 0.769 177.090 176.519 -0.330 0.000 1.421 385 W CA 0.102 57.234 57.345 -0.355 0.000 1.288 385 W CB 0.111 29.567 29.460 -0.006 0.000 1.312 385 W HN 0.578 nan 8.180 nan 0.000 0.559 386 Q N 1.559 121.294 119.800 -0.107 0.000 2.139 386 Q HA 0.163 4.503 4.340 0.000 0.000 0.219 386 Q C 0.198 176.177 176.000 -0.035 0.000 0.805 386 Q CA -0.004 55.751 55.803 -0.080 0.000 1.024 386 Q CB 1.180 29.850 28.738 -0.113 0.000 1.163 386 Q HN 0.343 nan 8.270 nan 0.000 0.485 387 S N -1.433 114.270 115.700 0.005 0.000 2.570 387 S HA 0.404 4.874 4.470 0.000 0.000 0.270 387 S C -0.634 174.025 174.600 0.099 0.000 1.149 387 S CA -0.566 57.649 58.200 0.025 0.000 0.837 387 S CB 0.575 63.845 63.200 0.116 0.000 1.124 387 S HN 0.144 nan 8.310 nan 0.000 0.465 388 F N 1.724 121.822 119.950 0.246 0.000 2.661 388 F HA 0.418 4.945 4.527 0.000 0.000 0.298 388 F C 1.284 177.139 175.800 0.091 0.000 1.137 388 F CA 0.497 58.628 58.000 0.219 0.000 1.454 388 F CB 0.236 39.333 39.000 0.162 0.000 1.103 388 F HN 0.363 nan 8.300 nan 0.000 0.577 389 K N 0.820 121.356 120.400 0.227 0.000 2.637 389 K HA 0.416 4.737 4.320 0.000 0.000 0.248 389 K C -1.447 175.162 176.600 0.015 0.000 0.971 389 K CA -0.459 55.840 56.287 0.021 0.000 0.858 389 K CB 1.046 33.576 32.500 0.051 0.000 1.170 389 K HN -0.014 nan 8.250 nan 0.000 0.443 390 F N -0.395 119.409 119.950 -0.243 0.000 2.713 390 F HA 0.558 5.085 4.527 0.000 0.000 0.311 390 F C -1.521 174.079 175.800 -0.334 0.000 1.141 390 F CA -1.163 56.629 58.000 -0.348 0.000 0.939 390 F CB 1.085 39.763 39.000 -0.537 0.000 1.325 390 F HN 0.142 nan 8.300 nan 0.000 0.453 391 D N 1.111 121.430 120.400 -0.135 0.000 2.252 391 D HA 0.747 5.388 4.640 0.000 0.000 0.245 391 D C -0.986 175.322 176.300 0.013 0.000 1.009 391 D CA -0.228 53.680 54.000 -0.154 0.000 0.870 391 D CB 2.012 42.701 40.800 -0.186 0.000 1.251 391 D HN 0.980 nan 8.370 nan 0.000 0.460 392 A N 0.675 123.505 122.820 0.017 0.000 2.515 392 A HA 0.792 5.112 4.320 0.000 0.000 0.298 392 A C -0.716 176.831 177.584 -0.061 0.000 1.059 392 A CA -0.539 51.494 52.037 -0.006 0.000 0.698 392 A CB 1.461 20.568 19.000 0.178 0.000 1.289 392 A HN 0.578 nan 8.150 nan 0.000 0.404 393 S N -0.087 115.521 115.700 -0.154 0.000 2.643 393 S HA 0.913 5.383 4.470 0.000 0.000 0.270 393 S C -0.541 174.103 174.600 0.074 0.000 1.166 393 S CA -0.012 58.233 58.200 0.076 0.000 0.815 393 S CB 1.583 64.907 63.200 0.208 0.000 1.139 393 S HN 1.860 nan 8.310 nan 0.000 0.472 394 T N -0.007 114.640 114.554 0.154 0.000 2.711 394 T HA 0.804 5.155 4.350 0.000 0.000 0.302 394 T C -1.814 172.691 174.700 -0.325 0.000 1.373 394 T CA 0.123 62.114 62.100 -0.182 0.000 1.000 394 T CB 1.222 70.254 68.868 0.272 0.000 1.483 394 T HN 1.885 nan 8.240 nan 0.000 0.499 395 S N 0.364 115.762 115.700 -0.503 0.000 2.546 395 S HA 0.820 5.290 4.470 0.000 0.000 0.274 395 S C -1.539 173.058 174.600 -0.005 0.000 1.121 395 S CA -0.704 57.355 58.200 -0.234 0.000 0.887 395 S CB 1.603 64.475 63.200 -0.546 0.000 1.094 395 S HN 0.935 nan 8.310 nan 0.000 0.474 396 V N 1.439 121.333 119.914 -0.033 0.000 2.760 396 V HA 0.799 4.920 4.120 0.000 0.000 0.309 396 V C -0.687 175.197 176.094 -0.350 0.000 1.077 396 V CA -0.263 61.843 62.300 -0.324 0.000 0.910 396 V CB 2.140 33.568 31.823 -0.658 0.000 1.008 396 V HN 1.184 nan 8.190 nan 0.000 0.424 397 S N 6.474 121.825 115.700 -0.582 0.000 2.433 397 S HA 0.812 5.282 4.470 0.000 0.000 0.310 397 S C -1.325 173.135 174.600 -0.233 0.000 1.097 397 S CA -0.344 57.504 58.200 -0.587 0.000 1.103 397 S CB 0.707 63.313 63.200 -0.991 0.000 0.992 397 S HN 0.782 nan 8.310 nan 0.000 0.469 398 F N 3.142 122.901 119.950 -0.319 0.000 2.635 398 F HA 0.489 5.016 4.527 0.000 0.000 0.314 398 F C -0.708 175.001 175.800 -0.150 0.000 1.119 398 F CA -0.653 57.212 58.000 -0.226 0.000 1.000 398 F CB 1.922 40.797 39.000 -0.208 0.000 1.278 398 F HN 0.431 nan 8.300 nan 0.000 0.446 399 S N 6.543 121.900 115.700 -0.571 0.000 2.080 399 S HA 0.323 4.793 4.470 0.000 0.000 0.162 399 S C -2.765 171.429 174.600 -0.677 0.000 1.618 399 S CA -1.017 56.896 58.200 -0.478 0.000 1.200 399 S CB 0.276 63.302 63.200 -0.289 0.000 1.135 399 S HN 0.355 nan 8.310 nan 0.000 0.455 400 P HA 0.275 nan 4.420 nan 0.000 0.275 400 P C -0.561 176.479 177.300 -0.433 0.000 1.227 400 P CA -0.135 62.577 63.100 -0.646 0.000 0.781 400 P CB 0.944 32.440 31.700 -0.340 0.000 0.906 401 D N -0.363 119.661 120.400 -0.626 0.000 2.513 401 D HA 0.135 4.775 4.640 0.000 0.000 0.222 401 D C -0.028 175.250 176.300 -1.703 0.000 1.210 401 D CA -0.251 53.095 54.000 -1.091 0.000 0.825 401 D CB 0.111 40.507 40.800 -0.673 0.000 1.037 401 D HN 0.340 nan 8.370 nan 0.000 0.506 402 T N -1.114 112.792 114.554 -1.080 0.000 2.853 402 T HA 0.356 4.706 4.350 0.000 0.000 0.311 402 T C -0.101 174.475 174.700 -0.205 0.000 1.307 402 T CA -0.852 60.687 62.100 -0.936 0.000 1.019 402 T CB 0.343 68.707 68.868 -0.840 0.000 1.264 402 T HN -0.087 nan 8.240 nan 0.000 0.497 403 F N 1.240 121.365 119.950 0.291 0.000 2.494 403 F HA 0.171 4.698 4.527 0.000 0.000 0.298 403 F C 1.938 177.809 175.800 0.118 0.000 1.106 403 F CA 0.425 58.573 58.000 0.246 0.000 1.452 403 F CB -0.805 38.335 39.000 0.233 0.000 1.085 403 F HN 0.547 nan 8.300 nan 0.000 0.569 404 Q N 0.479 120.214 119.800 -0.108 0.000 2.482 404 Q HA 0.065 4.405 4.340 0.000 0.000 0.209 404 Q C -0.050 175.964 176.000 0.023 0.000 0.961 404 Q CA 0.382 56.181 55.803 -0.006 0.000 0.945 404 Q CB -0.025 28.641 28.738 -0.119 0.000 1.012 404 Q HN 0.604 nan 8.270 nan 0.000 0.515 405 Q N -0.188 119.643 119.800 0.053 0.000 2.333 405 Q HA 0.690 5.030 4.340 0.000 0.000 0.267 405 Q C -1.297 174.899 176.000 0.326 0.000 1.012 405 Q CA -0.580 55.332 55.803 0.180 0.000 0.824 405 Q CB 2.324 31.109 28.738 0.078 0.000 1.290 405 Q HN 0.097 nan 8.270 nan 0.000 0.449 406 A N 1.285 124.293 122.820 0.313 0.000 2.566 406 A HA 0.877 5.197 4.320 0.000 0.000 0.297 406 A C -1.791 175.689 177.584 -0.172 0.000 1.059 406 A CA -0.401 51.757 52.037 0.201 0.000 0.691 406 A CB 1.657 20.722 19.000 0.108 0.000 1.282 406 A HN 0.686 nan 8.150 nan 0.000 0.401 407 A N 0.538 123.149 122.820 -0.349 0.000 2.486 407 A HA 1.017 5.337 4.320 0.000 0.000 0.300 407 A C 0.082 177.598 177.584 -0.114 0.000 1.048 407 A CA 0.114 51.889 52.037 -0.436 0.000 0.696 407 A CB 1.525 19.901 19.000 -1.040 0.000 1.278 407 A HN 2.669 nan 8.150 nan 0.000 0.405 408 G N -0.565 108.271 108.800 0.061 0.000 2.393 408 G HA2 0.563 4.523 3.960 0.000 0.000 0.264 408 G HA3 0.563 4.523 3.960 0.000 0.000 0.264 408 G C -2.165 172.855 174.900 0.200 0.000 1.221 408 G CA -0.138 45.053 45.100 0.151 0.000 0.912 408 G HN 1.556 nan 8.290 nan 0.000 0.483 409 L N 0.737 122.066 121.223 0.177 0.000 2.322 409 L HA 0.866 5.206 4.340 0.000 0.000 0.281 409 L C -0.465 176.542 176.870 0.229 0.000 1.014 409 L CA -0.153 54.849 54.840 0.270 0.000 0.815 409 L CB 2.054 44.325 42.059 0.353 0.000 1.247 409 L HN 0.614 nan 8.230 nan 0.000 0.421 410 T N 3.614 118.364 114.554 0.328 0.000 2.921 410 T HA 0.403 4.754 4.350 0.000 0.000 0.297 410 T C -1.079 173.957 174.700 0.560 0.000 1.013 410 T CA -0.336 61.965 62.100 0.334 0.000 0.990 410 T CB 0.997 69.881 68.868 0.027 0.000 1.023 410 T HN 0.619 nan 8.240 nan 0.000 0.447 411 C N 3.600 123.270 119.300 0.617 0.000 2.307 411 C HA 0.685 5.145 4.460 0.000 0.000 0.340 411 C C -0.524 174.840 174.990 0.623 0.000 1.275 411 C CA -0.840 58.549 59.018 0.619 0.000 1.811 411 C CB -1.172 26.823 27.740 0.425 0.000 2.372 411 C HN 0.914 nan 8.230 nan 0.000 0.531 412 Y N 2.042 122.625 120.300 0.471 0.000 2.433 412 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 412 Y C -0.309 175.838 175.900 0.412 0.000 1.026 412 Y CA -0.607 57.797 58.100 0.506 0.000 1.037 412 Y CB 0.862 39.706 38.460 0.639 0.000 1.245 412 Y HN 0.726 nan 8.280 nan 0.000 0.443 413 Y N 4.172 124.427 120.300 -0.075 0.000 2.447 413 Y HA 0.256 4.806 4.550 0.000 0.000 0.286 413 Y C -0.010 175.757 175.900 -0.221 0.000 1.153 413 Y CA 1.136 59.200 58.100 -0.060 0.000 1.241 413 Y CB 0.437 38.852 38.460 -0.074 0.000 1.284 413 Y HN 0.754 nan 8.280 nan 0.000 0.520 414 N N -2.532 116.035 118.700 -0.221 0.000 3.316 414 N HA 0.102 4.842 4.740 0.000 0.000 0.300 414 N C 0.345 175.753 175.510 -0.169 0.000 1.567 414 N CA 0.191 53.139 53.050 -0.170 0.000 0.821 414 N CB 0.261 38.830 38.487 0.137 0.000 1.748 414 N HN 0.008 nan 8.380 nan 0.000 0.603 415 T N -3.036 111.625 114.554 0.177 0.000 2.977 415 T HA -0.128 4.222 4.350 0.000 0.000 0.271 415 T C 0.581 175.611 174.700 0.549 0.000 1.105 415 T CA 1.570 63.921 62.100 0.418 0.000 1.116 415 T CB -0.561 68.515 68.868 0.346 0.000 0.878 415 T HN 0.774 nan 8.240 nan 0.000 0.509 416 E N 0.319 120.686 120.200 0.279 0.000 2.693 416 E HA 0.224 4.574 4.350 0.000 0.000 0.214 416 E C -0.477 176.023 176.600 -0.167 0.000 0.990 416 E CA -0.695 55.774 56.400 0.115 0.000 1.047 416 E CB 0.265 30.091 29.700 0.210 0.000 1.039 416 E HN 0.255 nan 8.360 nan 0.000 0.475 417 N N 2.046 120.657 118.700 -0.147 0.000 2.621 417 N HA 0.170 4.910 4.740 0.000 0.000 0.271 417 N C -1.569 173.911 175.510 -0.050 0.000 1.181 417 N CA -0.369 52.578 53.050 -0.172 0.000 0.805 417 N CB 1.041 39.509 38.487 -0.031 0.000 1.351 417 N HN 0.308 nan 8.380 nan 0.000 0.539 418 W N 0.248 121.553 121.300 0.009 0.000 2.986 418 W HA 0.508 5.169 4.660 0.000 0.000 0.345 418 W C -1.299 175.280 176.519 0.100 0.000 1.191 418 W CA -0.924 56.472 57.345 0.085 0.000 1.170 418 W CB 0.365 29.920 29.460 0.159 0.000 1.438 418 W HN 0.282 nan 8.180 nan 0.000 0.567 419 S N 0.333 116.362 115.700 0.548 0.000 2.579 419 S HA 0.803 5.273 4.470 0.000 0.000 0.272 419 S C -1.282 173.568 174.600 0.417 0.000 1.141 419 S CA -0.543 57.850 58.200 0.321 0.000 0.843 419 S CB 2.710 65.675 63.200 -0.391 0.000 1.122 419 S HN 0.830 nan 8.310 nan 0.000 0.468 420 T N 0.650 115.328 114.554 0.207 0.000 2.942 420 T HA 0.559 4.910 4.350 0.000 0.000 0.327 420 T C -1.884 172.622 174.700 -0.324 0.000 1.360 420 T CA -0.654 61.417 62.100 -0.047 0.000 1.055 420 T CB 1.244 70.135 68.868 0.038 0.000 1.261 420 T HN 0.906 nan 8.240 nan 0.000 0.485 421 I N 3.483 123.720 120.570 -0.554 0.000 2.378 421 I HA 0.565 4.735 4.170 0.000 0.000 0.291 421 I C -0.675 175.402 176.117 -0.067 0.000 0.992 421 I CA -0.446 60.672 61.300 -0.303 0.000 1.154 421 I CB 1.262 39.057 38.000 -0.342 0.000 1.315 421 I HN 0.684 nan 8.210 nan 0.000 0.448 422 Q N 5.330 125.135 119.800 0.009 0.000 2.394 422 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 422 Q C -1.329 174.723 176.000 0.086 0.000 1.089 422 Q CA -0.931 54.899 55.803 0.045 0.000 0.812 422 Q CB 3.237 32.007 28.738 0.053 0.000 1.353 422 Q HN 0.462 nan 8.270 nan 0.000 0.438 423 V N 1.904 121.882 119.914 0.108 0.000 2.406 423 V HA 0.428 4.548 4.120 0.000 0.000 0.272 423 V C 0.152 176.407 176.094 0.269 0.000 1.043 423 V CA 0.281 62.685 62.300 0.172 0.000 0.915 423 V CB 1.168 33.107 31.823 0.193 0.000 0.988 423 V HN 0.875 nan 8.190 nan 0.000 0.466 424 T N 4.122 118.815 114.554 0.233 0.000 2.598 424 T HA 0.583 4.933 4.350 0.000 0.000 0.289 424 T C -2.184 172.686 174.700 0.284 0.000 1.056 424 T CA -0.554 61.714 62.100 0.280 0.000 1.088 424 T CB 1.355 70.370 68.868 0.245 0.000 1.519 424 T HN 0.635 nan 8.240 nan 0.000 0.488 425 W N 1.793 123.139 121.300 0.076 0.000 2.936 425 W HA 0.717 5.377 4.660 0.000 0.000 0.338 425 W C -1.261 175.321 176.519 0.105 0.000 1.121 425 W CA -0.564 56.807 57.345 0.044 0.000 1.209 425 W CB 1.367 30.814 29.460 -0.021 0.000 1.420 425 W HN 0.691 nan 8.180 nan 0.000 0.516 426 N N 3.017 121.318 118.700 -0.666 0.000 2.229 426 N HA 0.131 4.871 4.740 0.000 0.000 0.298 426 N C 0.171 174.828 175.510 -1.422 0.000 1.114 426 N CA -0.244 52.404 53.050 -0.670 0.000 0.776 426 N CB 2.202 40.494 38.487 -0.326 0.000 1.501 426 N HN 0.656 nan 8.380 nan 0.000 0.474 427 E N 0.827 120.488 120.200 -0.897 0.000 2.118 427 E HA -0.140 4.211 4.350 0.000 0.000 0.195 427 E C 0.239 176.585 176.600 -0.423 0.000 0.992 427 E CA 1.726 57.751 56.400 -0.624 0.000 0.804 427 E CB 0.232 29.895 29.700 -0.062 0.000 0.741 427 E HN 0.546 nan 8.360 nan 0.000 0.458 428 D N -0.870 119.325 120.400 -0.342 0.000 2.324 428 D HA 0.059 4.699 4.640 0.000 0.000 0.212 428 D C 1.053 177.227 176.300 -0.211 0.000 0.984 428 D CA 0.609 54.488 54.000 -0.203 0.000 0.885 428 D CB 0.267 40.989 40.800 -0.131 0.000 0.996 428 D HN 0.095 nan 8.370 nan 0.000 0.505 429 K N 0.201 120.429 120.400 -0.286 0.000 2.374 429 K HA 0.333 4.654 4.320 0.000 0.000 0.202 429 K C 1.101 177.544 176.600 -0.262 0.000 1.040 429 K CA 0.280 56.436 56.287 -0.218 0.000 1.085 429 K CB 2.030 34.433 32.500 -0.162 0.000 0.873 429 K HN 0.058 nan 8.250 nan 0.000 0.539 430 G N 2.580 111.099 108.800 -0.469 0.000 2.550 430 G HA2 -0.355 3.606 3.960 0.000 0.000 0.277 430 G HA3 -0.355 3.606 3.960 0.000 0.000 0.277 430 G C -0.508 174.194 174.900 -0.331 0.000 1.190 430 G CA -0.226 44.598 45.100 -0.459 0.000 0.971 430 G HN 0.322 nan 8.290 nan 0.000 0.559 431 R N 0.241 120.708 120.500 -0.055 0.000 2.489 431 R HA 0.448 4.788 4.340 0.000 0.000 0.287 431 R C 0.483 176.766 176.300 -0.027 0.000 1.053 431 R CA 0.633 56.747 56.100 0.024 0.000 1.036 431 R CB 0.456 30.769 30.300 0.021 0.000 0.966 431 R HN 1.264 nan 8.270 nan 0.000 0.432 432 V N 1.275 121.196 119.914 0.011 0.000 3.159 432 V HA 0.556 4.676 4.120 0.000 0.000 0.308 432 V C -0.352 175.762 176.094 0.033 0.000 1.190 432 V CA -1.145 61.154 62.300 -0.001 0.000 1.037 432 V CB 2.031 33.837 31.823 -0.027 0.000 1.060 432 V HN 0.580 nan 8.190 nan 0.000 0.437 433 I N 2.272 122.840 120.570 -0.003 0.000 2.353 433 I HA 0.631 4.801 4.170 0.000 0.000 0.293 433 I C -0.569 175.555 176.117 0.013 0.000 0.992 433 I CA 0.328 61.622 61.300 -0.010 0.000 1.268 433 I CB 1.407 39.321 38.000 -0.144 0.000 1.387 433 I HN 0.796 nan 8.210 nan 0.000 0.478 434 D N 5.850 126.280 120.400 0.051 0.000 2.570 434 D HA 0.532 5.172 4.640 0.000 0.000 0.244 434 D C -1.245 175.108 176.300 0.088 0.000 1.178 434 D CA -0.354 53.689 54.000 0.071 0.000 0.881 434 D CB 2.414 43.263 40.800 0.082 0.000 1.453 434 D HN 0.061 nan 8.370 nan 0.000 0.447 435 I N 1.771 122.415 120.570 0.123 0.000 2.465 435 I HA 0.435 4.605 4.170 0.000 0.000 0.291 435 I C -0.436 175.810 176.117 0.214 0.000 1.014 435 I CA -0.763 60.641 61.300 0.174 0.000 1.093 435 I CB 1.427 39.581 38.000 0.257 0.000 1.267 435 I HN 0.154 nan 8.210 nan 0.000 0.431 436 V N 5.136 125.208 119.914 0.265 0.000 2.876 436 V HA 0.693 4.813 4.120 0.000 0.000 0.312 436 V C -0.220 176.124 176.094 0.417 0.000 1.085 436 V CA -0.578 61.930 62.300 0.348 0.000 0.945 436 V CB 2.306 34.387 31.823 0.430 0.000 1.017 436 V HN 1.004 nan 8.190 nan 0.000 0.428 437 C N 1.201 120.637 119.300 0.227 0.000 3.241 437 C HA 0.909 5.369 4.460 0.000 0.000 0.312 437 C C -0.617 174.029 174.990 -0.575 0.000 1.350 437 C CA -1.065 57.917 59.018 -0.060 0.000 1.415 437 C CB 0.873 28.744 27.740 0.219 0.000 1.770 437 C HN 1.124 nan 8.230 nan 0.000 0.466 438 C N 2.239 120.943 119.300 -0.993 0.000 2.481 438 C HA 0.778 5.238 4.460 0.000 0.000 0.324 438 C C -1.451 173.156 174.990 -0.638 0.000 1.170 438 C CA 0.182 58.538 59.018 -1.104 0.000 1.361 438 C CB 0.795 27.488 27.740 -1.745 0.000 1.977 438 C HN 1.052 nan 8.230 nan 0.000 0.459 439 D N 4.741 124.903 120.400 -0.397 0.000 2.420 439 D HA 0.278 4.918 4.640 0.000 0.000 0.255 439 D C 0.129 176.397 176.300 -0.053 0.000 1.185 439 D CA 0.119 54.056 54.000 -0.104 0.000 0.904 439 D CB 0.203 41.020 40.800 0.028 0.000 1.102 439 D HN 0.628 nan 8.370 nan 0.000 0.534 440 N N 3.572 122.249 118.700 -0.038 0.000 2.714 440 N HA -0.286 4.454 4.740 0.000 0.000 0.252 440 N C 0.106 175.637 175.510 0.035 0.000 1.014 440 N CA 0.876 53.910 53.050 -0.027 0.000 0.735 440 N CB -1.216 37.228 38.487 -0.072 0.000 0.924 440 N HN 0.651 nan 8.380 nan 0.000 0.540 441 F N -2.189 117.558 119.950 -0.339 0.000 2.699 441 F HA -0.302 4.225 4.527 0.000 0.000 0.343 441 F C 0.258 175.762 175.800 -0.494 0.000 0.633 441 F CA 1.141 58.872 58.000 -0.448 0.000 1.365 441 F CB -1.484 37.435 39.000 -0.135 0.000 1.795 441 F HN 0.525 nan 8.300 nan 0.000 0.304 442 H N 1.458 120.207 119.070 -0.535 0.000 2.640 442 H HA 0.547 5.103 4.556 0.000 0.000 0.297 442 H C -0.492 174.506 175.328 -0.550 0.000 1.073 442 H CA -0.465 55.334 56.048 -0.415 0.000 1.305 442 H CB 0.076 29.734 29.762 -0.173 0.000 1.404 442 H HN 0.030 nan 8.280 nan 0.000 0.459 443 F N 3.421 122.961 119.950 -0.684 0.000 2.379 443 F HA 0.318 4.846 4.527 0.000 0.000 0.332 443 F C 0.591 176.052 175.800 -0.566 0.000 1.096 443 F CA -0.187 57.492 58.000 -0.535 0.000 1.105 443 F CB 1.114 39.903 39.000 -0.352 0.000 1.189 443 F HN 0.601 nan 8.300 nan 0.000 0.515 447 L N 0.570 121.826 121.223 0.055 0.000 2.291 447 L HA -0.018 4.322 4.340 0.000 0.000 0.214 447 L C 1.358 178.246 176.870 0.029 0.000 1.120 447 L CA 1.208 56.076 54.840 0.046 0.000 0.799 447 L CB -0.561 41.534 42.059 0.060 0.000 0.925 447 L HN 0.106 nan 8.230 nan 0.000 0.446 448 K N -0.144 120.272 120.400 0.026 0.000 1.673 448 K HA -0.379 3.941 4.320 0.000 0.000 0.127 448 K C 1.560 178.161 176.600 0.003 0.000 1.035 448 K CA 2.158 58.452 56.287 0.011 0.000 0.314 448 K CB -1.455 31.049 32.500 0.007 0.000 0.670 448 K HN 0.339 nan 8.250 nan 0.000 0.842 449 S N 1.163 116.861 115.700 -0.003 0.000 2.461 449 S HA -0.016 4.454 4.470 0.000 0.000 0.228 449 S C 0.821 175.417 174.600 -0.006 0.000 1.005 449 S CA 0.934 59.126 58.200 -0.012 0.000 0.942 449 S CB -0.143 63.048 63.200 -0.015 0.000 0.776 449 S HN 0.390 nan 8.310 nan 0.000 0.514 450 N N 3.363 122.067 118.700 0.007 0.000 2.878 450 N HA 0.163 4.903 4.740 0.000 0.000 0.282 450 N C 0.288 175.811 175.510 0.021 0.000 1.284 450 N CA 0.140 53.199 53.050 0.015 0.000 1.053 450 N CB 0.280 38.781 38.487 0.023 0.000 1.382 450 N HN 0.604 nan 8.380 nan 0.000 0.529 451 V N -1.625 118.294 119.914 0.009 0.000 3.051 451 V HA 0.297 4.417 4.120 0.000 0.000 0.306 451 V C 0.619 176.711 176.094 -0.004 0.000 1.083 451 V CA -0.708 61.596 62.300 0.007 0.000 1.104 451 V CB 0.544 32.365 31.823 -0.003 0.000 1.027 451 V HN -0.006 nan 8.190 nan 0.000 0.483 452 I N 4.263 124.818 120.570 -0.026 0.000 2.312 452 I HA 0.446 4.617 4.170 0.000 0.000 0.290 452 I C -2.262 173.842 176.117 -0.021 0.000 1.008 452 I CA -1.944 59.331 61.300 -0.042 0.000 1.226 452 I CB 1.217 39.101 38.000 -0.193 0.000 1.371 452 I HN 0.538 nan 8.210 nan 0.000 0.468 453 P HA 0.221 nan 4.420 nan 0.000 0.271 453 P C -0.592 176.707 177.300 -0.003 0.000 1.216 453 P CA 0.016 63.108 63.100 -0.014 0.000 0.776 453 P CB 0.523 32.211 31.700 -0.019 0.000 0.881 454 I N 4.670 125.189 120.570 -0.084 0.000 2.354 454 I HA 0.307 4.477 4.170 0.000 0.000 0.292 454 I C -2.075 173.860 176.117 -0.302 0.000 0.989 454 I CA -2.685 58.455 61.300 -0.266 0.000 1.188 454 I CB 1.448 39.345 38.000 -0.172 0.000 1.342 454 I HN 0.146 nan 8.210 nan 0.000 0.457 455 P HA 0.110 nan 4.420 nan 0.000 0.268 455 P C 0.176 177.346 177.300 -0.217 0.000 1.205 455 P CA -0.269 62.670 63.100 -0.269 0.000 0.771 455 P CB 0.680 32.211 31.700 -0.281 0.000 0.858 456 K N 1.482 121.803 120.400 -0.131 0.000 2.211 456 K HA -0.171 4.149 4.320 0.000 0.000 0.204 456 K C 1.021 177.565 176.600 -0.092 0.000 1.047 456 K CA 1.703 57.932 56.287 -0.097 0.000 0.935 456 K CB -0.228 32.234 32.500 -0.063 0.000 0.728 456 K HN 0.616 nan 8.250 nan 0.000 0.452 457 D N -0.351 119.994 120.400 -0.093 0.000 2.340 457 D HA -0.037 4.603 4.640 0.000 0.000 0.220 457 D C -0.066 176.196 176.300 -0.063 0.000 1.039 457 D CA 0.025 53.987 54.000 -0.063 0.000 0.866 457 D CB -0.042 40.734 40.800 -0.039 0.000 0.913 457 D HN -0.191 nan 8.370 nan 0.000 0.523 458 V N 1.443 121.287 119.914 -0.116 0.000 2.408 458 V HA 0.052 4.172 4.120 0.000 0.000 0.267 458 V C 1.468 177.529 176.094 -0.055 0.000 1.047 458 V CA -0.258 61.988 62.300 -0.089 0.000 0.937 458 V CB 1.064 32.755 31.823 -0.220 0.000 0.999 458 V HN 0.123 nan 8.190 nan 0.000 0.472 459 E N 3.926 124.130 120.200 0.007 0.000 2.014 459 E HA -0.037 4.313 4.350 0.000 0.000 0.190 459 E C -0.353 176.145 176.600 -0.169 0.000 0.980 459 E CA 0.750 57.120 56.400 -0.051 0.000 0.807 459 E CB 0.204 29.942 29.700 0.063 0.000 0.770 459 E HN 0.659 nan 8.360 nan 0.000 0.451 460 Y N 0.168 120.471 120.300 0.006 0.000 2.331 460 Y HA 0.307 4.857 4.550 0.000 0.000 0.338 460 Y C -0.524 175.368 175.900 -0.014 0.000 0.992 460 Y CA -0.791 57.276 58.100 -0.054 0.000 1.121 460 Y CB 1.148 39.540 38.460 -0.113 0.000 1.184 460 Y HN 0.022 nan 8.280 nan 0.000 0.469 461 I N 4.353 124.988 120.570 0.107 0.000 2.312 461 I HA 0.130 4.300 4.170 0.000 0.000 0.291 461 I C 0.096 176.306 176.117 0.155 0.000 1.031 461 I CA -0.380 61.061 61.300 0.236 0.000 1.293 461 I CB 0.163 38.318 38.000 0.258 0.000 1.403 461 I HN 0.481 nan 8.210 nan 0.000 0.484 462 H N 7.206 126.419 119.070 0.238 0.000 2.646 462 H HA 0.500 5.057 4.556 0.000 0.000 0.325 462 H C -0.537 175.032 175.328 0.402 0.000 1.075 462 H CA -0.235 55.969 56.048 0.259 0.000 1.421 462 H CB 1.036 30.833 29.762 0.059 0.000 1.461 462 H HN 0.376 nan 8.280 nan 0.000 0.525 463 L N 2.786 124.373 121.223 0.606 0.000 2.401 463 L HA 0.468 4.808 4.340 0.000 0.000 0.266 463 L C -0.250 176.950 176.870 0.549 0.000 0.991 463 L CA -0.661 54.533 54.840 0.590 0.000 0.818 463 L CB 2.489 44.788 42.059 0.401 0.000 1.321 463 L HN 0.458 nan 8.230 nan 0.000 0.413 464 K N 1.587 122.260 120.400 0.455 0.000 2.502 464 K HA 0.735 5.055 4.320 0.000 0.000 0.257 464 K C -2.097 174.638 176.600 0.224 0.000 0.938 464 K CA -0.598 55.788 56.287 0.165 0.000 0.819 464 K CB 3.096 35.373 32.500 -0.372 0.000 1.333 464 K HN 0.328 nan 8.250 nan 0.000 0.434 465 V N 2.998 122.976 119.914 0.107 0.000 2.540 465 V HA 0.435 4.555 4.120 0.000 0.000 0.302 465 V C -1.450 174.524 176.094 -0.200 0.000 1.035 465 V CA -0.408 61.874 62.300 -0.030 0.000 0.873 465 V CB 1.797 33.585 31.823 -0.059 0.000 0.992 465 V HN 0.883 nan 8.190 nan 0.000 0.428 466 E N 4.944 125.007 120.200 -0.228 0.000 2.114 466 E HA 0.454 4.804 4.350 0.000 0.000 0.266 466 E C -1.158 175.234 176.600 -0.348 0.000 0.896 466 E CA -0.486 55.736 56.400 -0.298 0.000 0.750 466 E CB 2.137 31.711 29.700 -0.210 0.000 1.121 466 E HN 0.516 nan 8.360 nan 0.000 0.413 467 V N 4.582 124.102 119.914 -0.657 0.000 2.383 467 V HA 0.283 4.403 4.120 0.000 0.000 0.275 467 V C 0.240 176.086 176.094 -0.414 0.000 1.036 467 V CA -0.558 61.321 62.300 -0.701 0.000 0.889 467 V CB 0.911 31.732 31.823 -1.670 0.000 0.985 467 V HN 0.577 nan 8.190 nan 0.000 0.459 468 R N 4.218 124.620 120.500 -0.163 0.000 2.748 468 R HA 0.501 4.842 4.340 0.000 0.000 0.283 468 R C 0.240 176.548 176.300 0.014 0.000 1.507 468 R CA -0.264 55.789 56.100 -0.077 0.000 1.666 468 R CB 0.733 30.992 30.300 -0.068 0.000 1.237 468 R HN 0.625 nan 8.270 nan 0.000 0.633 469 V N 0.576 120.538 119.914 0.081 0.000 0.683 469 V HA -0.464 3.656 4.120 0.000 0.000 0.092 469 V C 2.064 178.259 176.094 0.168 0.000 0.907 469 V CA 2.265 64.653 62.300 0.145 0.000 3.123 469 V CB -0.842 31.004 31.823 0.038 0.000 0.264 469 V HN 0.620 nan 8.190 nan 0.000 0.215 470 E N 2.584 122.837 120.200 0.089 0.000 2.358 470 E HA 0.029 4.379 4.350 0.000 0.000 0.195 470 E C 0.777 177.445 176.600 0.114 0.000 1.010 470 E CA 1.478 57.935 56.400 0.094 0.000 0.856 470 E CB -0.223 29.494 29.700 0.029 0.000 0.795 470 E HN 1.112 nan 8.360 nan 0.000 0.504 471 T N -1.231 113.386 114.554 0.105 0.000 2.901 471 T HA 0.600 4.950 4.350 0.000 0.000 0.293 471 T C -0.674 174.118 174.700 0.154 0.000 1.084 471 T CA -0.964 61.187 62.100 0.085 0.000 1.008 471 T CB 1.581 70.436 68.868 -0.021 0.000 1.170 471 T HN 0.238 nan 8.240 nan 0.000 0.509 472 Y N -1.120 119.202 120.300 0.038 0.000 2.615 472 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 472 Y C -0.943 174.950 175.900 -0.011 0.000 1.089 472 Y CA -1.218 56.846 58.100 -0.060 0.000 1.049 472 Y CB 1.787 40.170 38.460 -0.129 0.000 1.296 472 Y HN 0.986 nan 8.280 nan 0.000 0.470 473 Q N 1.325 121.124 119.800 -0.002 0.000 2.391 473 Q HA 0.446 4.786 4.340 0.000 0.000 0.279 473 Q C -2.268 173.718 176.000 -0.024 0.000 1.028 473 Q CA -0.779 55.021 55.803 -0.005 0.000 0.836 473 Q CB 2.383 31.123 28.738 0.004 0.000 1.414 473 Q HN 0.814 nan 8.270 nan 0.000 0.397 474 Y N 0.405 120.866 120.300 0.268 0.000 2.376 474 Y HA 0.631 5.181 4.550 0.000 0.000 0.325 474 Y C 0.347 176.377 175.900 0.218 0.000 1.199 474 Y CA 0.014 58.267 58.100 0.254 0.000 1.206 474 Y CB 2.142 40.795 38.460 0.322 0.000 1.229 474 Y HN 0.709 nan 8.280 nan 0.000 0.480 475 S N 0.646 116.592 115.700 0.411 0.000 2.705 475 S HA 0.796 5.266 4.470 0.000 0.000 0.280 475 S C -1.691 173.235 174.600 0.543 0.000 1.174 475 S CA -0.999 57.425 58.200 0.374 0.000 0.823 475 S CB 2.015 65.341 63.200 0.211 0.000 1.162 475 S HN 0.650 nan 8.310 nan 0.000 0.487 476 Y N -1.642 118.903 120.300 0.409 0.000 2.615 476 Y HA 0.887 5.437 4.550 0.000 0.000 0.341 476 Y C -0.716 175.155 175.900 -0.049 0.000 1.089 476 Y CA -0.881 57.383 58.100 0.274 0.000 1.049 476 Y CB 1.421 39.926 38.460 0.074 0.000 1.296 476 Y HN 0.921 nan 8.280 nan 0.000 0.470 477 S N 0.890 116.425 115.700 -0.275 0.000 2.533 477 S HA 0.553 5.023 4.470 0.000 0.000 0.271 477 S C -1.241 173.256 174.600 -0.171 0.000 1.143 477 S CA -0.611 57.191 58.200 -0.662 0.000 0.891 477 S CB 0.542 62.819 63.200 -1.537 0.000 1.105 477 S HN 0.599 nan 8.310 nan 0.000 0.468 478 F N 2.120 122.080 119.950 0.017 0.000 2.749 478 F HA 0.246 4.773 4.527 0.000 0.000 0.300 478 F C 1.611 177.456 175.800 0.076 0.000 1.103 478 F CA -0.091 57.977 58.000 0.113 0.000 1.342 478 F CB 0.156 39.225 39.000 0.115 0.000 1.098 478 F HN 0.687 nan 8.300 nan 0.000 0.586 479 D N -2.400 118.031 120.400 0.051 0.000 2.474 479 D HA 0.236 4.876 4.640 0.000 0.000 0.213 479 D C 1.819 177.978 176.300 -0.235 0.000 1.120 479 D CA 0.697 54.684 54.000 -0.022 0.000 0.836 479 D CB 0.003 40.786 40.800 -0.029 0.000 1.019 479 D HN 0.164 nan 8.370 nan 0.000 0.507 480 G N 0.548 108.943 108.800 -0.676 0.000 2.179 480 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 480 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 480 G C 0.806 175.394 174.900 -0.519 0.000 0.977 480 G CA 0.735 45.195 45.100 -1.066 0.000 0.641 480 G HN 0.454 nan 8.290 nan 0.000 0.533 481 I N -0.642 119.666 120.570 -0.437 0.000 4.046 481 I HA 0.213 4.383 4.170 0.000 0.000 0.285 481 I C 0.476 176.478 176.117 -0.191 0.000 1.183 481 I CA -0.151 61.039 61.300 -0.184 0.000 1.337 481 I CB 0.161 38.102 38.000 -0.098 0.000 1.478 481 I HN -0.002 nan 8.210 nan 0.000 0.452 482 N N 1.153 119.658 118.700 -0.325 0.000 2.425 482 N HA 0.228 4.968 4.740 0.000 0.000 0.268 482 N C -1.692 173.564 175.510 -0.423 0.000 0.991 482 N CA -0.155 52.760 53.050 -0.224 0.000 0.931 482 N CB 1.219 39.626 38.487 -0.134 0.000 1.130 482 N HN 0.042 nan 8.380 nan 0.000 0.493 483 W N 0.591 121.791 121.300 -0.167 0.000 2.606 483 W HA 0.389 5.049 4.660 0.000 0.000 0.332 483 W C 0.094 176.424 176.519 -0.316 0.000 1.052 483 W CA -0.513 56.683 57.345 -0.247 0.000 1.223 483 W CB 1.328 30.699 29.460 -0.150 0.000 1.383 483 W HN 0.202 nan 8.180 nan 0.000 0.524 484 S N 2.125 117.615 115.700 -0.351 0.000 2.473 484 S HA 0.399 4.869 4.470 0.000 0.000 0.307 484 S C -0.365 174.131 174.600 -0.173 0.000 1.094 484 S CA -1.036 56.957 58.200 -0.345 0.000 1.070 484 S CB 0.990 63.840 63.200 -0.584 0.000 1.019 484 S HN 0.264 nan 8.310 nan 0.000 0.480 485 K N 1.706 122.103 120.400 -0.004 0.000 2.326 485 K HA 0.342 4.662 4.320 0.000 0.000 0.275 485 K C -0.641 176.054 176.600 0.157 0.000 1.018 485 K CA -0.334 56.003 56.287 0.084 0.000 0.962 485 K CB 0.618 33.151 32.500 0.056 0.000 0.953 485 K HN 0.308 nan 8.250 nan 0.000 0.475 486 V N 5.160 125.215 119.914 0.236 0.000 2.439 486 V HA 0.160 4.280 4.120 0.000 0.000 0.282 486 V C -1.864 174.331 176.094 0.169 0.000 1.039 486 V CA -1.681 60.771 62.300 0.252 0.000 0.913 486 V CB 1.240 33.260 31.823 0.329 0.000 0.983 486 V HN 0.732 nan 8.190 nan 0.000 0.460 487 P HA 0.336 nan 4.420 nan 0.000 0.230 487 P C -0.593 176.707 177.300 0.001 0.000 1.791 487 P CA 0.131 63.258 63.100 0.045 0.000 1.020 487 P CB 0.354 32.075 31.700 0.034 0.000 1.977 488 A N 3.355 126.168 122.820 -0.012 0.000 2.385 488 A HA 0.604 4.925 4.320 0.000 0.000 0.290 488 A C -0.500 176.881 177.584 -0.339 0.000 1.094 488 A CA -0.658 51.255 52.037 -0.207 0.000 0.729 488 A CB 1.014 19.928 19.000 -0.144 0.000 1.194 488 A HN 0.240 nan 8.150 nan 0.000 0.442 489 I N 2.587 122.888 120.570 -0.447 0.000 2.354 489 I HA 0.452 4.622 4.170 0.000 0.000 0.292 489 I C -0.960 174.792 176.117 -0.608 0.000 0.989 489 I CA -0.319 60.751 61.300 -0.384 0.000 1.188 489 I CB 1.324 39.196 38.000 -0.212 0.000 1.342 489 I HN 0.562 nan 8.210 nan 0.000 0.457 490 F N 3.486 123.161 119.950 -0.458 0.000 2.483 490 F HA 0.387 4.914 4.527 0.000 0.000 0.329 490 F C 0.467 176.004 175.800 -0.439 0.000 1.064 490 F CA -0.744 56.913 58.000 -0.570 0.000 0.986 490 F CB 1.243 39.576 39.000 -1.112 0.000 1.218 490 F HN 0.364 nan 8.300 nan 0.000 0.484 491 E N 0.539 120.715 120.200 -0.041 0.000 2.146 491 E HA 0.203 4.553 4.350 0.000 0.000 0.282 491 E C 0.228 176.925 176.600 0.162 0.000 0.989 491 E CA -0.228 56.168 56.400 -0.007 0.000 0.799 491 E CB 1.309 30.932 29.700 -0.128 0.000 1.088 491 E HN 0.577 nan 8.360 nan 0.000 0.397 492 S N 3.146 119.037 115.700 0.317 0.000 2.400 492 S HA -0.233 4.237 4.470 0.000 0.000 0.232 492 S C 1.822 176.514 174.600 0.152 0.000 1.025 492 S CA 1.397 59.864 58.200 0.445 0.000 0.993 492 S CB -0.207 63.322 63.200 0.547 0.000 0.808 492 S HN 0.564 nan 8.310 nan 0.000 0.478 493 R N 1.672 122.163 120.500 -0.015 0.000 2.241 493 R HA 0.034 4.374 4.340 0.000 0.000 0.224 493 R C 1.476 177.581 176.300 -0.325 0.000 1.101 493 R CA 1.142 57.138 56.100 -0.173 0.000 0.995 493 R CB -0.367 29.600 30.300 -0.554 0.000 0.870 493 R HN 0.265 nan 8.270 nan 0.000 0.463 494 K N 0.910 121.048 120.400 -0.436 0.000 2.486 494 K HA 0.096 4.416 4.320 0.000 0.000 0.194 494 K C 0.586 177.052 176.600 -0.224 0.000 1.033 494 K CA 0.468 56.336 56.287 -0.699 0.000 1.004 494 K CB 0.221 32.301 32.500 -0.700 0.000 0.798 494 K HN 0.264 nan 8.250 nan 0.000 0.495 495 L N 1.627 122.784 121.223 -0.111 0.000 3.096 495 L HA 0.138 4.479 4.340 0.000 0.000 0.247 495 L C -0.068 176.778 176.870 -0.040 0.000 1.321 495 L CA -0.522 54.275 54.840 -0.071 0.000 1.044 495 L CB 0.251 42.221 42.059 -0.148 0.000 1.434 495 L HN -0.006 nan 8.230 nan 0.000 0.533 496 S N -3.886 111.761 115.700 -0.088 0.000 2.568 496 S HA 0.358 4.828 4.470 0.000 0.000 0.293 496 S C 0.392 174.924 174.600 -0.113 0.000 1.089 496 S CA -0.803 57.422 58.200 0.042 0.000 0.945 496 S CB 2.199 65.529 63.200 0.217 0.000 1.077 496 S HN 0.105 nan 8.310 nan 0.000 0.485 497 D N 1.627 122.065 120.400 0.065 0.000 2.203 497 D HA -0.133 4.507 4.640 0.000 0.000 0.199 497 D C 0.821 177.151 176.300 0.049 0.000 0.997 497 D CA 1.947 56.004 54.000 0.095 0.000 0.863 497 D CB -0.369 40.570 40.800 0.231 0.000 0.928 497 D HN 0.787 nan 8.370 nan 0.000 0.458 498 D N -1.694 118.765 120.400 0.098 0.000 2.289 498 D HA -0.062 4.579 4.640 0.000 0.000 0.207 498 D C 1.493 177.850 176.300 0.095 0.000 0.966 498 D CA 0.320 54.345 54.000 0.042 0.000 0.868 498 D CB 0.000 40.799 40.800 -0.002 0.000 0.943 498 D HN 0.277 nan 8.370 nan 0.000 0.514 499 Y N 1.256 121.605 120.300 0.081 0.000 2.441 499 Y HA 0.115 4.665 4.550 0.000 0.000 0.288 499 Y C 0.715 176.549 175.900 -0.110 0.000 1.118 499 Y CA -0.125 58.025 58.100 0.082 0.000 1.215 499 Y CB 0.253 38.748 38.460 0.057 0.000 1.118 499 Y HN -0.158 nan 8.280 nan 0.000 0.547 500 V N 2.684 122.497 119.914 -0.167 0.000 2.655 500 V HA 0.108 4.228 4.120 0.000 0.000 0.300 500 V C -0.049 175.871 176.094 -0.290 0.000 1.044 500 V CA -0.772 61.364 62.300 -0.273 0.000 1.095 500 V CB 0.314 31.882 31.823 -0.425 0.000 0.952 500 V HN 0.460 nan 8.190 nan 0.000 0.485 501 Q N 3.840 123.488 119.800 -0.253 0.000 2.382 501 Q HA 0.688 5.028 4.340 0.000 0.000 0.229 501 Q C 0.306 176.223 176.000 -0.138 0.000 1.006 501 Q CA -0.080 55.597 55.803 -0.210 0.000 0.916 501 Q CB 1.134 29.768 28.738 -0.174 0.000 1.235 501 Q HN 2.055 nan 8.270 nan 0.000 0.512 502 G N -0.593 108.141 108.800 -0.110 0.000 2.603 502 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 502 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 502 G C 0.261 175.174 174.900 0.021 0.000 1.286 502 G CA -0.357 44.721 45.100 -0.037 0.000 0.871 502 G HN 0.913 nan 8.290 nan 0.000 0.568 503 G N -0.470 108.386 108.800 0.094 0.000 2.511 503 G HA2 0.489 4.450 3.960 0.000 0.000 0.217 503 G HA3 0.489 4.450 3.960 0.000 0.000 0.217 503 G C 0.997 176.000 174.900 0.171 0.000 1.133 503 G CA 1.274 46.500 45.100 0.211 0.000 0.792 503 G HN 1.738 nan 8.290 nan 0.000 0.539 504 G N 0.365 109.158 108.800 -0.012 0.000 2.428 504 G HA2 0.481 4.441 3.960 0.000 0.000 0.320 504 G HA3 0.481 4.441 3.960 0.000 0.000 0.320 504 G C -0.542 174.016 174.900 -0.570 0.000 1.098 504 G CA -0.762 44.079 45.100 -0.431 0.000 0.984 504 G HN 0.358 nan 8.290 nan 0.000 0.444 505 F N 0.746 119.815 119.950 -1.468 0.000 2.566 505 F HA 0.511 5.038 4.527 0.000 0.000 0.347 505 F C -0.812 174.620 175.800 -0.613 0.000 1.515 505 F CA -2.310 55.250 58.000 -0.733 0.000 1.103 505 F CB 0.142 38.840 39.000 -0.502 0.000 1.385 505 F HN 0.190 nan 8.300 nan 0.000 0.560 506 F N 0.045 119.698 119.950 -0.495 0.000 2.729 506 F HA 0.246 4.774 4.527 0.000 0.000 0.315 506 F C 1.598 176.860 175.800 -0.896 0.000 1.102 506 F CA -0.208 57.248 58.000 -0.907 0.000 1.204 506 F CB -0.206 37.831 39.000 -1.605 0.000 1.052 506 F HN 0.278 nan 8.300 nan 0.000 0.551 507 T N -2.187 112.025 114.554 -0.569 0.000 3.074 507 T HA 0.781 5.131 4.350 0.000 0.000 0.182 507 T C 0.861 175.129 174.700 -0.720 0.000 0.747 507 T CA 0.230 61.685 62.100 -1.074 0.000 1.884 507 T CB 0.218 68.418 68.868 -1.113 0.000 2.388 507 T HN 0.230 nan 8.240 nan 0.000 0.421 508 G N -0.031 108.340 108.800 -0.715 0.000 2.339 508 G HA2 0.534 4.494 3.960 0.000 0.000 0.302 508 G HA3 0.534 4.494 3.960 0.000 0.000 0.302 508 G C -1.116 173.655 174.900 -0.215 0.000 1.425 508 G CA -0.541 44.437 45.100 -0.204 0.000 0.899 508 G HN 0.890 nan 8.290 nan 0.000 0.619 509 A N -0.166 122.552 122.820 -0.170 0.000 2.440 509 A HA 0.749 5.069 4.320 0.000 0.000 0.251 509 A C -0.692 176.726 177.584 -0.278 0.000 1.089 509 A CA 0.265 52.045 52.037 -0.427 0.000 0.779 509 A CB -0.002 18.140 19.000 -1.430 0.000 1.022 509 A HN 0.889 nan 8.150 nan 0.000 0.492 510 F N 0.658 120.513 119.950 -0.158 0.000 2.594 510 F HA 0.653 5.180 4.527 0.000 0.000 0.335 510 F C 0.208 176.300 175.800 0.487 0.000 1.058 510 F CA -0.792 57.263 58.000 0.091 0.000 0.981 510 F CB 2.200 41.136 39.000 -0.106 0.000 1.289 510 F HN 0.403 nan 8.300 nan 0.000 0.490 511 V N 0.982 121.290 119.914 0.657 0.000 2.760 511 V HA 0.953 5.073 4.120 0.000 0.000 0.309 511 V C -0.616 175.813 176.094 0.559 0.000 1.077 511 V CA 0.135 62.852 62.300 0.695 0.000 0.910 511 V CB 1.285 33.528 31.823 0.700 0.000 1.008 511 V HN 0.950 nan 8.190 nan 0.000 0.424 512 G N 5.316 114.474 108.800 0.596 0.000 2.650 512 G HA2 0.643 4.603 3.960 0.000 0.000 0.310 512 G HA3 0.643 4.603 3.960 0.000 0.000 0.310 512 G C -1.420 173.718 174.900 0.397 0.000 1.270 512 G CA -0.159 45.164 45.100 0.371 0.000 0.810 512 G HN 1.388 nan 8.290 nan 0.000 0.493 513 I N -1.054 119.594 120.570 0.130 0.000 2.647 513 I HA 0.752 4.922 4.170 0.000 0.000 0.295 513 I C -1.307 174.709 176.117 -0.168 0.000 1.078 513 I CA -1.132 60.082 61.300 -0.143 0.000 1.048 513 I CB 2.530 40.120 38.000 -0.683 0.000 1.239 513 I HN 0.648 nan 8.210 nan 0.000 0.421 514 N N 4.459 123.046 118.700 -0.188 0.000 2.647 514 N HA 0.529 5.269 4.740 0.000 0.000 0.266 514 N C -1.825 173.636 175.510 -0.083 0.000 1.373 514 N CA -0.638 52.312 53.050 -0.166 0.000 0.807 514 N CB 2.184 40.417 38.487 -0.423 0.000 1.513 514 N HN 0.855 nan 8.380 nan 0.000 0.505 515 C N 1.213 120.449 119.300 -0.107 0.000 2.446 515 C HA 0.658 5.118 4.460 0.000 0.000 0.329 515 C C -0.853 174.067 174.990 -0.118 0.000 1.166 515 C CA -0.637 58.283 59.018 -0.163 0.000 1.341 515 C CB -0.943 26.707 27.740 -0.150 0.000 1.970 515 C HN 0.665 nan 8.230 nan 0.000 0.452 516 I N 5.092 125.593 120.570 -0.115 0.000 2.359 516 I HA 0.422 4.592 4.170 0.000 0.000 0.294 516 I C -0.619 175.520 176.117 0.037 0.000 0.987 516 I CA 0.331 61.603 61.300 -0.046 0.000 1.225 516 I CB 1.427 39.392 38.000 -0.059 0.000 1.366 516 I HN 0.585 nan 8.210 nan 0.000 0.466 517 D N 6.770 127.193 120.400 0.038 0.000 2.336 517 D HA 0.256 4.896 4.640 0.000 0.000 0.248 517 D C 0.491 176.798 176.300 0.012 0.000 1.326 517 D CA -0.374 53.656 54.000 0.050 0.000 0.973 517 D CB 1.164 42.007 40.800 0.072 0.000 1.255 517 D HN 0.220 nan 8.370 nan 0.000 0.558 518 I N 2.272 122.844 120.570 0.003 0.000 2.676 518 I HA -0.138 4.032 4.170 0.000 0.000 0.259 518 I C 2.402 178.503 176.117 -0.026 0.000 1.194 518 I CA 0.973 62.269 61.300 -0.006 0.000 1.473 518 I CB -1.374 36.631 38.000 0.009 0.000 1.096 518 I HN 0.501 nan 8.210 nan 0.000 0.443 519 T N -1.291 113.234 114.554 -0.048 0.000 2.833 519 T HA -0.022 4.328 4.350 0.000 0.000 0.269 519 T C 1.728 176.396 174.700 -0.052 0.000 1.054 519 T CA 1.365 63.424 62.100 -0.069 0.000 1.135 519 T CB -0.307 68.498 68.868 -0.106 0.000 0.869 519 T HN 0.475 nan 8.240 nan 0.000 0.466 520 G N 1.130 109.907 108.800 -0.037 0.000 2.179 520 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 520 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 520 G C 0.771 175.652 174.900 -0.033 0.000 0.990 520 G CA 0.178 45.258 45.100 -0.034 0.000 0.646 520 G HN 0.494 nan 8.290 nan 0.000 0.517 521 N N 1.470 120.149 118.700 -0.034 0.000 2.467 521 N HA 0.024 4.764 4.740 0.000 0.000 0.184 521 N C 1.002 176.515 175.510 0.004 0.000 1.106 521 N CA 0.742 53.773 53.050 -0.031 0.000 0.892 521 N CB -0.284 38.169 38.487 -0.056 0.000 0.969 521 N HN 0.508 nan 8.380 nan 0.000 0.454 522 N N 0.709 119.427 118.700 0.030 0.000 2.740 522 N HA -0.206 4.534 4.740 0.000 0.000 0.248 522 N C -0.177 175.429 175.510 0.160 0.000 1.062 522 N CA 0.617 53.721 53.050 0.090 0.000 0.704 522 N CB -1.397 37.124 38.487 0.056 0.000 0.968 522 N HN 0.475 nan 8.380 nan 0.000 0.547 523 K N 1.562 122.040 120.400 0.129 0.000 2.451 523 K HA 0.120 4.440 4.320 0.000 0.000 0.280 523 K C -2.190 174.544 176.600 0.223 0.000 1.020 523 K CA -0.799 55.576 56.287 0.146 0.000 1.008 523 K CB 0.718 33.269 32.500 0.085 0.000 0.917 523 K HN -0.029 nan 8.250 nan 0.000 0.478 524 P HA 0.159 nan 4.420 nan 0.000 0.284 524 P C -1.588 175.776 177.300 0.105 0.000 1.253 524 P CA -0.521 62.580 63.100 0.001 0.000 0.800 524 P CB 1.621 33.263 31.700 -0.095 0.000 0.961 525 A N 2.732 125.510 122.820 -0.071 0.000 2.331 525 A HA 0.529 4.849 4.320 0.000 0.000 0.320 525 A C -0.690 176.710 177.584 -0.307 0.000 1.138 525 A CA -0.532 51.375 52.037 -0.217 0.000 0.790 525 A CB 0.524 19.156 19.000 -0.613 0.000 1.206 525 A HN 0.388 nan 8.150 nan 0.000 0.470 526 D N 1.668 121.862 120.400 -0.343 0.000 2.280 526 D HA 0.512 5.153 4.640 0.000 0.000 0.236 526 D C -1.150 175.006 176.300 -0.239 0.000 1.082 526 D CA 0.455 54.339 54.000 -0.194 0.000 0.834 526 D CB 0.911 41.675 40.800 -0.060 0.000 1.100 526 D HN 0.291 nan 8.370 nan 0.000 0.486 527 F N 1.017 120.986 119.950 0.032 0.000 2.404 527 F HA 0.158 4.685 4.527 0.000 0.000 0.354 527 F C 1.561 177.530 175.800 0.282 0.000 1.122 527 F CA -0.860 57.221 58.000 0.136 0.000 1.080 527 F CB 1.532 40.589 39.000 0.094 0.000 1.131 527 F HN 0.185 nan 8.300 nan 0.000 0.471 528 D N 2.063 122.698 120.400 0.391 0.000 2.249 528 D HA -0.040 4.601 4.640 0.000 0.000 0.205 528 D C -0.531 176.080 176.300 0.517 0.000 0.962 528 D CA 1.246 55.430 54.000 0.307 0.000 0.860 528 D CB 0.255 41.000 40.800 -0.091 0.000 0.955 528 D HN 0.430 nan 8.370 nan 0.000 0.505 529 Y N -3.261 117.318 120.300 0.464 0.000 2.677 529 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 529 Y C -1.999 174.087 175.900 0.311 0.000 1.196 529 Y CA -1.982 56.251 58.100 0.221 0.000 1.059 529 Y CB 0.529 39.063 38.460 0.125 0.000 1.315 529 Y HN -0.198 nan 8.280 nan 0.000 0.455 530 F N 1.959 121.955 119.950 0.076 0.000 2.539 530 F HA 0.717 5.244 4.527 0.000 0.000 0.328 530 F C -1.325 174.670 175.800 0.326 0.000 1.148 530 F CA -1.005 57.144 58.000 0.248 0.000 0.940 530 F CB 1.109 40.272 39.000 0.272 0.000 1.194 530 F HN 0.891 nan 8.300 nan 0.000 0.438 531 C N 5.335 124.597 119.300 -0.062 0.000 2.355 531 C HA 0.559 5.019 4.460 0.000 0.000 0.332 531 C C -1.130 173.786 174.990 -0.123 0.000 1.255 531 C CA -0.691 58.335 59.018 0.012 0.000 1.792 531 C CB 0.440 28.222 27.740 0.071 0.000 2.300 531 C HN 0.756 nan 8.230 nan 0.000 0.515 532 Y N 2.679 122.959 120.300 -0.033 0.000 2.361 532 Y HA 0.544 5.094 4.550 0.000 0.000 0.328 532 Y C -0.550 175.397 175.900 0.079 0.000 1.044 532 Y CA -0.518 57.568 58.100 -0.023 0.000 1.085 532 Y CB 0.650 39.082 38.460 -0.046 0.000 1.194 532 Y HN 0.689 nan 8.280 nan 0.000 0.438 533 K N 5.711 125.843 120.400 -0.447 0.000 2.601 533 K HA 0.329 4.649 4.320 0.000 0.000 0.249 533 K C -1.416 174.966 176.600 -0.364 0.000 0.966 533 K CA -0.472 55.639 56.287 -0.294 0.000 0.827 533 K CB 1.309 33.736 32.500 -0.122 0.000 1.178 533 K HN 0.826 nan 8.250 nan 0.000 0.437 534 E N 2.971 122.983 120.200 -0.313 0.000 2.283 534 E HA 0.093 4.443 4.350 0.000 0.000 0.278 534 E C -0.230 176.333 176.600 -0.063 0.000 1.027 534 E CA -0.550 55.751 56.400 -0.164 0.000 0.843 534 E CB 1.250 30.898 29.700 -0.087 0.000 1.062 534 E HN 0.451 nan 8.360 nan 0.000 0.401 535 E N 0.000 120.184 120.200 -0.027 0.000 2.725 535 E HA 0.000 4.350 4.350 0.000 0.000 0.291 535 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 535 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440