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 1ycf_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD 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 0.000 174.660 174.600 0.101 0.000 1.055 2 S CA 0.000 58.276 58.200 0.126 0.000 1.107 2 S CB 0.000 63.312 63.200 0.186 0.000 0.593 3 Q N 1.809 121.684 119.800 0.125 0.000 2.248 3 Q HA 0.573 4.913 4.340 -0.000 0.000 0.263 3 Q C -2.593 173.504 176.000 0.161 0.000 1.007 3 Q CA -2.263 53.600 55.803 0.100 0.000 0.877 3 Q CB 0.820 29.610 28.738 0.086 0.000 1.315 3 Q HN 0.541 nan 8.270 nan 0.000 0.454 4 P HA 0.259 nan 4.420 nan 0.000 0.276 4 P C -0.666 176.821 177.300 0.312 0.000 1.252 4 P CA -0.387 62.817 63.100 0.173 0.000 0.802 4 P CB 0.921 32.628 31.700 0.012 0.000 1.035 5 V N 0.856 121.072 119.914 0.503 0.000 2.540 5 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 5 V C 0.333 176.745 176.094 0.529 0.000 1.035 5 V CA -0.951 61.620 62.300 0.451 0.000 0.873 5 V CB 1.444 33.469 31.823 0.337 0.000 0.992 5 V HN 0.746 nan 8.190 nan 0.000 0.428 6 A N 4.569 127.676 122.820 0.478 0.000 2.362 6 A HA 0.633 4.953 4.320 -0.000 0.000 0.276 6 A C 0.828 178.565 177.584 0.256 0.000 1.153 6 A CA -0.230 52.011 52.037 0.340 0.000 0.813 6 A CB 0.183 19.345 19.000 0.270 0.000 1.081 6 A HN 0.853 nan 8.150 nan 0.000 0.507 7 I N 0.919 121.599 120.570 0.184 0.000 2.480 7 I HA 0.030 4.200 4.170 -0.000 0.000 0.251 7 I C 1.276 177.384 176.117 -0.016 0.000 1.124 7 I CA 1.401 62.821 61.300 0.199 0.000 1.444 7 I CB 0.179 38.293 38.000 0.191 0.000 1.098 7 I HN 0.706 nan 8.210 nan 0.000 0.428 8 T N -1.482 113.017 114.554 -0.091 0.000 2.700 8 T HA 0.040 4.390 4.350 -0.000 0.000 0.307 8 T C -1.675 172.919 174.700 -0.176 0.000 1.580 8 T CA -0.755 61.274 62.100 -0.118 0.000 0.992 8 T CB 1.224 70.027 68.868 -0.109 0.000 1.577 8 T HN -0.009 nan 8.240 nan 0.000 0.496 9 D N 0.546 120.876 120.400 -0.118 0.000 2.554 9 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 9 D C 1.405 177.613 176.300 -0.154 0.000 1.213 9 D CA 2.492 56.433 54.000 -0.100 0.000 0.900 9 D CB 0.043 40.817 40.800 -0.044 0.000 1.135 9 D HN 1.126 nan 8.370 nan 0.000 0.522 10 G N 3.478 112.139 108.800 -0.231 0.000 2.176 10 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 10 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 10 G C 0.533 175.225 174.900 -0.346 0.000 0.979 10 G CA 0.227 45.216 45.100 -0.185 0.000 0.641 10 G HN 0.569 nan 8.290 nan 0.000 0.530 11 I N 0.537 120.764 120.570 -0.571 0.000 2.418 11 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 11 I C -0.673 175.144 176.117 -0.501 0.000 1.008 11 I CA -1.144 59.946 61.300 -0.351 0.000 1.104 11 I CB 1.372 39.281 38.000 -0.152 0.000 1.264 11 I HN 0.023 nan 8.210 nan 0.000 0.438 12 Y N 3.896 124.305 120.300 0.182 0.000 2.462 12 Y HA 0.296 4.846 4.550 -0.000 0.000 0.346 12 Y C -0.469 175.585 175.900 0.256 0.000 0.976 12 Y CA -0.821 57.407 58.100 0.213 0.000 1.044 12 Y CB 1.602 40.138 38.460 0.126 0.000 1.230 12 Y HN 0.553 nan 8.280 nan 0.000 0.455 13 W N 4.809 126.267 121.300 0.263 0.000 2.345 13 W HA 0.483 5.143 4.660 -0.000 0.000 0.308 13 W C -0.271 176.237 176.519 -0.019 0.000 1.273 13 W CA -0.933 56.420 57.345 0.015 0.000 1.243 13 W CB 0.996 30.438 29.460 -0.029 0.000 1.260 13 W HN 0.331 nan 8.180 nan 0.000 0.509 14 V N 5.308 124.701 119.914 -0.868 0.000 2.841 14 V HA 0.580 4.700 4.120 -0.000 0.000 0.363 14 V C 0.542 176.021 176.094 -1.024 0.000 1.330 14 V CA 0.006 61.841 62.300 -0.775 0.000 1.207 14 V CB -0.556 31.073 31.823 -0.322 0.000 1.318 14 V HN 0.683 nan 8.190 nan 0.000 0.603 15 G N 0.370 108.036 108.800 -1.891 0.000 2.531 15 G HA2 0.799 4.759 3.960 -0.000 0.000 0.281 15 G HA3 0.799 4.759 3.960 -0.000 0.000 0.281 15 G C -0.289 174.225 174.900 -0.643 0.000 1.382 15 G CA -0.302 44.167 45.100 -1.051 0.000 1.045 15 G HN 1.212 nan 8.290 nan 0.000 0.533 16 A N -1.594 121.144 122.820 -0.138 0.000 2.401 16 A HA 0.680 5.000 4.320 -0.000 0.000 0.310 16 A C -1.027 176.535 177.584 -0.036 0.000 1.075 16 A CA -0.465 51.597 52.037 0.041 0.000 0.746 16 A CB 2.019 21.102 19.000 0.137 0.000 1.277 16 A HN 0.843 nan 8.150 nan 0.000 0.425 17 V N 2.048 121.964 119.914 0.004 0.000 2.394 17 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 17 V C -0.586 175.339 176.094 -0.281 0.000 1.031 17 V CA -0.362 61.770 62.300 -0.281 0.000 0.881 17 V CB 1.608 33.222 31.823 -0.348 0.000 0.982 17 V HN 0.882 nan 8.190 nan 0.000 0.451 18 D N 3.861 123.962 120.400 -0.498 0.000 2.505 18 D HA 0.188 4.828 4.640 -0.000 0.000 0.242 18 D C 0.489 176.736 176.300 -0.089 0.000 1.136 18 D CA -0.367 53.532 54.000 -0.168 0.000 0.954 18 D CB 0.547 41.167 40.800 -0.300 0.000 1.002 18 D HN 0.556 nan 8.370 nan 0.000 0.512 19 W N 1.871 123.220 121.300 0.081 0.000 2.363 19 W HA -0.084 4.576 4.660 -0.000 0.000 0.296 19 W C 1.713 178.270 176.519 0.062 0.000 1.212 19 W CA 0.194 57.568 57.345 0.049 0.000 1.260 19 W CB -0.020 29.476 29.460 0.060 0.000 1.131 19 W HN 0.308 nan 8.180 nan 0.000 0.530 20 N N 0.059 118.961 118.700 0.336 0.000 2.373 20 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 20 N C 0.412 176.037 175.510 0.192 0.000 1.082 20 N CA 0.165 53.359 53.050 0.240 0.000 0.885 20 N CB -0.404 38.218 38.487 0.225 0.000 0.977 20 N HN 0.036 nan 8.380 nan 0.000 0.462 21 I N 1.731 122.412 120.570 0.184 0.000 2.752 21 I HA -0.117 4.053 4.170 -0.000 0.000 0.289 21 I C 1.045 177.202 176.117 0.067 0.000 1.197 21 I CA 0.447 61.839 61.300 0.153 0.000 1.432 21 I CB 0.631 38.704 38.000 0.121 0.000 1.359 21 I HN -0.100 nan 8.210 nan 0.000 0.571 22 R N 5.481 126.031 120.500 0.083 0.000 2.394 22 R HA 0.226 4.566 4.340 -0.000 0.000 0.220 22 R C -1.041 174.964 176.300 -0.492 0.000 0.887 22 R CA 0.262 56.304 56.100 -0.096 0.000 1.034 22 R CB 0.155 30.499 30.300 0.073 0.000 1.179 22 R HN 0.641 nan 8.270 nan 0.000 0.561 23 Y N -0.459 119.890 120.300 0.082 0.000 2.315 23 Y HA 0.312 4.862 4.550 -0.000 0.000 0.324 23 Y C -0.492 175.471 175.900 0.104 0.000 1.062 23 Y CA -1.116 57.035 58.100 0.085 0.000 1.159 23 Y CB 1.258 39.757 38.460 0.065 0.000 1.145 23 Y HN -0.167 nan 8.280 nan 0.000 0.442 24 F N 2.813 122.741 119.950 -0.037 0.000 2.380 24 F HA 0.350 4.877 4.527 -0.000 0.000 0.319 24 F C 0.895 176.705 175.800 0.016 0.000 1.113 24 F CA 0.098 57.993 58.000 -0.175 0.000 1.056 24 F CB 0.594 39.235 39.000 -0.599 0.000 1.289 24 F HN 0.699 nan 8.300 nan 0.000 0.515 25 H N 1.572 120.007 119.070 -1.058 0.000 3.141 25 H HA -0.196 4.360 4.556 -0.000 0.000 0.260 25 H C 0.655 175.847 175.328 -0.226 0.000 1.132 25 H CA 0.818 56.488 56.048 -0.630 0.000 1.171 25 H CB -1.455 28.117 29.762 -0.317 0.000 1.274 25 H HN 1.131 nan 8.280 nan 0.000 0.329 26 G N -1.135 107.647 108.800 -0.031 0.000 2.826 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.233 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.233 26 G C -1.788 173.171 174.900 0.098 0.000 1.296 26 G CA 0.164 45.286 45.100 0.036 0.000 1.001 26 G HN 0.311 nan 8.290 nan 0.000 0.576 27 P HA 0.373 nan 4.420 nan 0.000 0.267 27 P C 1.500 178.872 177.300 0.121 0.000 1.289 27 P CA 1.574 64.696 63.100 0.037 0.000 0.866 27 P CB 0.618 32.289 31.700 -0.048 0.000 1.309 28 A N 1.124 124.029 122.820 0.141 0.000 1.823 28 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 28 A C 0.742 178.444 177.584 0.198 0.000 1.227 28 A CA 0.701 52.828 52.037 0.149 0.000 0.616 28 A CB -1.503 17.591 19.000 0.158 0.000 0.874 28 A HN 0.221 nan 8.150 nan 0.000 0.455 29 F N 1.583 121.599 119.950 0.110 0.000 2.445 29 F HA 0.394 4.921 4.527 -0.000 0.000 0.359 29 F C 0.754 176.522 175.800 -0.054 0.000 1.101 29 F CA -0.225 57.797 58.000 0.037 0.000 1.177 29 F CB 0.795 39.833 39.000 0.064 0.000 1.110 29 F HN 0.269 nan 8.300 nan 0.000 0.522 30 S N 3.112 118.694 115.700 -0.196 0.000 2.499 30 S HA 0.386 4.856 4.470 -0.000 0.000 0.279 30 S C -0.129 174.242 174.600 -0.382 0.000 1.219 30 S CA -0.402 57.527 58.200 -0.453 0.000 1.062 30 S CB 1.068 63.956 63.200 -0.520 0.000 0.978 30 S HN 0.734 nan 8.310 nan 0.000 0.489 31 T N 1.025 115.360 114.554 -0.365 0.000 3.253 31 T HA 0.329 4.679 4.350 -0.000 0.000 0.391 31 T C 0.693 175.270 174.700 -0.204 0.000 1.527 31 T CA -0.772 61.196 62.100 -0.220 0.000 1.268 31 T CB -0.157 68.575 68.868 -0.228 0.000 1.126 31 T HN 0.706 nan 8.240 nan 0.000 0.620 32 H N 2.146 121.152 119.070 -0.106 0.000 2.394 32 H HA -0.063 4.493 4.556 -0.000 0.000 0.297 32 H C 1.853 177.164 175.328 -0.028 0.000 1.113 32 H CA 1.344 57.347 56.048 -0.075 0.000 1.277 32 H CB 0.135 29.874 29.762 -0.039 0.000 1.370 32 H HN 0.406 nan 8.280 nan 0.000 0.506 33 R N 0.399 120.948 120.500 0.081 0.000 2.507 33 R HA 0.251 4.591 4.340 -0.000 0.000 0.298 33 R C 0.387 176.679 176.300 -0.013 0.000 0.999 33 R CA 0.506 56.640 56.100 0.057 0.000 1.082 33 R CB 0.350 30.676 30.300 0.044 0.000 1.246 33 R HN 0.467 nan 8.270 nan 0.000 0.553 34 G N -0.668 108.101 108.800 -0.051 0.000 2.645 34 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 34 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 34 G C -0.144 174.609 174.900 -0.246 0.000 1.331 34 G CA -0.074 44.955 45.100 -0.119 0.000 0.890 34 G HN 0.381 nan 8.290 nan 0.000 0.572 35 T N -2.380 111.953 114.554 -0.369 0.000 2.649 35 T HA 0.845 5.195 4.350 -0.000 0.000 0.305 35 T C -0.189 174.118 174.700 -0.656 0.000 1.409 35 T CA 1.298 63.127 62.100 -0.452 0.000 1.021 35 T CB 1.120 69.751 68.868 -0.396 0.000 1.726 35 T HN 2.461 nan 8.240 nan 0.000 0.475 36 T N -0.254 113.894 114.554 -0.677 0.000 2.864 36 T HA 0.732 5.082 4.350 -0.000 0.000 0.299 36 T C -2.002 172.216 174.700 -0.804 0.000 1.166 36 T CA -0.594 61.054 62.100 -0.753 0.000 1.007 36 T CB 1.406 70.036 68.868 -0.397 0.000 1.219 36 T HN 0.481 nan 8.240 nan 0.000 0.506 37 Y N 1.122 121.324 120.300 -0.165 0.000 2.686 37 Y HA 0.462 5.012 4.550 -0.000 0.000 0.331 37 Y C 0.200 176.034 175.900 -0.110 0.000 0.996 37 Y CA -1.521 56.489 58.100 -0.151 0.000 1.293 37 Y CB 0.434 38.786 38.460 -0.180 0.000 1.092 37 Y HN 0.550 nan 8.280 nan 0.000 0.524 38 N N 2.408 121.115 118.700 0.011 0.000 2.530 38 N HA 0.639 5.379 4.740 -0.000 0.000 0.273 38 N C -0.449 174.885 175.510 -0.294 0.000 1.173 38 N CA -0.109 52.888 53.050 -0.089 0.000 0.967 38 N CB 1.610 40.112 38.487 0.024 0.000 1.109 38 N HN 0.651 nan 8.380 nan 0.000 0.453 39 A N 1.744 124.158 122.820 -0.676 0.000 2.520 39 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 39 A C -1.839 175.293 177.584 -0.753 0.000 1.051 39 A CA -0.663 51.084 52.037 -0.483 0.000 0.690 39 A CB 0.941 19.773 19.000 -0.281 0.000 1.281 39 A HN 0.561 nan 8.150 nan 0.000 0.402 40 Y N 0.694 120.986 120.300 -0.014 0.000 2.409 40 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 40 Y C -0.340 175.593 175.900 0.054 0.000 0.973 40 Y CA -0.805 57.314 58.100 0.031 0.000 1.064 40 Y CB 2.178 40.678 38.460 0.067 0.000 1.207 40 Y HN 0.619 nan 8.280 nan 0.000 0.452 41 L N 4.956 126.312 121.223 0.221 0.000 2.298 41 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 41 L C -1.194 175.804 176.870 0.213 0.000 1.013 41 L CA -0.385 54.573 54.840 0.197 0.000 0.824 41 L CB 0.446 42.614 42.059 0.181 0.000 1.221 41 L HN 0.542 nan 8.230 nan 0.000 0.418 42 I N 6.014 126.682 120.570 0.164 0.000 2.312 42 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 42 I C -0.629 175.564 176.117 0.127 0.000 1.008 42 I CA -0.851 60.517 61.300 0.115 0.000 1.226 42 I CB 1.563 39.612 38.000 0.081 0.000 1.371 42 I HN 0.238 nan 8.210 nan 0.000 0.468 43 V N 5.637 125.626 119.914 0.125 0.000 2.333 43 V HA 0.417 4.537 4.120 -0.000 0.000 0.274 43 V C -0.165 175.980 176.094 0.085 0.000 1.028 43 V CA -0.228 62.148 62.300 0.127 0.000 0.851 43 V CB 1.124 33.057 31.823 0.185 0.000 1.000 43 V HN 0.713 nan 8.190 nan 0.000 0.456 44 D N 1.952 122.400 120.400 0.080 0.000 2.798 44 D HA 0.219 4.859 4.640 -0.000 0.000 0.308 44 D C 0.429 176.765 176.300 0.060 0.000 1.187 44 D CA -0.508 53.529 54.000 0.061 0.000 1.033 44 D CB 2.394 43.229 40.800 0.060 0.000 1.445 44 D HN 0.370 nan 8.370 nan 0.000 0.550 45 D N -0.343 120.088 120.400 0.051 0.000 2.190 45 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 45 D C 0.079 176.408 176.300 0.049 0.000 0.992 45 D CA 1.400 55.426 54.000 0.043 0.000 0.854 45 D CB 0.315 41.138 40.800 0.037 0.000 0.936 45 D HN 0.087 nan 8.370 nan 0.000 0.462 46 K N 0.744 121.190 120.400 0.077 0.000 2.376 46 K HA 0.304 4.624 4.320 -0.000 0.000 0.257 46 K C -0.110 176.570 176.600 0.132 0.000 0.939 46 K CA -0.431 55.912 56.287 0.094 0.000 0.809 46 K CB 2.015 34.615 32.500 0.166 0.000 1.121 46 K HN -0.037 nan 8.250 nan 0.000 0.425 47 T N -1.157 113.464 114.554 0.112 0.000 2.824 47 T HA 0.801 5.151 4.350 -0.000 0.000 0.280 47 T C -0.173 174.638 174.700 0.186 0.000 0.995 47 T CA -0.840 61.342 62.100 0.136 0.000 1.009 47 T CB 1.719 70.648 68.868 0.102 0.000 0.955 47 T HN 0.518 nan 8.240 nan 0.000 0.452 48 A N 3.460 126.409 122.820 0.216 0.000 2.380 48 A HA 0.806 5.126 4.320 -0.000 0.000 0.315 48 A C -0.959 176.742 177.584 0.195 0.000 1.101 48 A CA -1.052 51.142 52.037 0.261 0.000 0.771 48 A CB 1.582 20.768 19.000 0.310 0.000 1.287 48 A HN 0.968 nan 8.150 nan 0.000 0.436 49 L N 2.680 124.018 121.223 0.191 0.000 2.343 49 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 49 L C -1.293 175.677 176.870 0.167 0.000 0.996 49 L CA -0.617 54.314 54.840 0.151 0.000 0.831 49 L CB 1.482 43.604 42.059 0.105 0.000 1.232 49 L HN 0.483 nan 8.230 nan 0.000 0.413 50 V N 5.019 125.042 119.914 0.181 0.000 2.368 50 V HA 0.301 4.421 4.120 -0.000 0.000 0.266 50 V C -0.277 175.909 176.094 0.153 0.000 1.045 50 V CA -0.486 61.931 62.300 0.195 0.000 0.899 50 V CB 0.650 32.621 31.823 0.247 0.000 1.006 50 V HN 0.855 nan 8.190 nan 0.000 0.470 51 D N 2.186 122.659 120.400 0.122 0.000 10.944 51 D HA -0.151 4.489 4.640 -0.000 0.000 0.358 51 D C 0.530 176.870 176.300 0.068 0.000 3.120 51 D CA 1.305 55.358 54.000 0.088 0.000 2.629 51 D CB 0.192 41.029 40.800 0.062 0.000 1.169 51 D HN 0.842 nan 8.370 nan 0.000 0.937 52 T N -2.695 111.904 114.554 0.075 0.000 2.909 52 T HA 0.739 5.089 4.350 -0.000 0.000 0.251 52 T C 0.312 175.043 174.700 0.051 0.000 1.119 52 T CA -0.147 61.981 62.100 0.046 0.000 1.009 52 T CB 1.115 70.014 68.868 0.053 0.000 2.376 52 T HN 0.415 nan 8.240 nan 0.000 0.526 53 V N -0.636 119.301 119.914 0.039 0.000 3.182 53 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 53 V C -1.622 174.462 176.094 -0.015 0.000 1.240 53 V CA -1.268 61.049 62.300 0.029 0.000 1.063 53 V CB 2.130 33.978 31.823 0.041 0.000 1.076 53 V HN 0.833 nan 8.190 nan 0.000 0.446 54 Y N 2.137 122.201 120.300 -0.393 0.000 2.650 54 Y HA 0.100 4.650 4.550 -0.000 0.000 0.331 54 Y C 1.542 177.405 175.900 -0.061 0.000 1.165 54 Y CA 0.368 58.206 58.100 -0.436 0.000 1.473 54 Y CB 0.450 38.239 38.460 -1.118 0.000 1.224 54 Y HN 0.847 nan 8.280 nan 0.000 0.533 55 E N 6.482 126.528 120.200 -0.257 0.000 2.172 55 E HA -0.251 4.099 4.350 -0.000 0.000 0.213 55 E C -0.957 175.488 176.600 -0.257 0.000 1.051 55 E CA 2.414 58.673 56.400 -0.234 0.000 0.860 55 E CB -1.113 28.466 29.700 -0.202 0.000 0.755 55 E HN 0.645 nan 8.360 nan 0.000 0.462 56 P HA -0.096 nan 4.420 nan 0.000 0.229 56 P C 0.343 177.475 177.300 -0.280 0.000 1.150 56 P CA 1.048 63.954 63.100 -0.324 0.000 0.765 56 P CB -0.279 31.203 31.700 -0.363 0.000 0.783 57 F N -1.247 118.632 119.950 -0.119 0.000 2.724 57 F HA 0.191 4.718 4.527 -0.000 0.000 0.310 57 F C 1.856 177.638 175.800 -0.030 0.000 1.107 57 F CA -0.538 57.461 58.000 -0.002 0.000 1.218 57 F CB 0.029 39.104 39.000 0.125 0.000 1.042 57 F HN -0.156 nan 8.300 nan 0.000 0.540 58 K N 0.352 120.792 120.400 0.067 0.000 2.089 58 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 58 K C 1.195 177.797 176.600 0.004 0.000 1.048 58 K CA 2.233 58.529 56.287 0.015 0.000 0.926 58 K CB -0.427 32.055 32.500 -0.031 0.000 0.714 58 K HN 0.152 nan 8.250 nan 0.000 0.448 59 E N 1.091 121.285 120.200 -0.011 0.000 2.070 59 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 59 E C 2.157 178.758 176.600 0.002 0.000 1.004 59 E CA 1.509 57.899 56.400 -0.018 0.000 0.805 59 E CB -0.118 29.561 29.700 -0.035 0.000 0.744 59 E HN 0.340 nan 8.360 nan 0.000 0.451 60 E N 0.057 120.282 120.200 0.043 0.000 2.077 60 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 60 E C 2.074 178.668 176.600 -0.009 0.000 0.989 60 E CA 0.531 56.963 56.400 0.053 0.000 0.800 60 E CB -0.269 29.525 29.700 0.157 0.000 0.746 60 E HN 0.173 nan 8.360 nan 0.000 0.452 61 L N 1.272 122.486 121.223 -0.014 0.000 1.955 61 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 61 L C 2.274 179.099 176.870 -0.075 0.000 1.072 61 L CA 1.683 56.476 54.840 -0.078 0.000 0.755 61 L CB -0.846 41.180 42.059 -0.055 0.000 0.888 61 L HN 0.071 nan 8.230 nan 0.000 0.432 62 I N -0.165 120.376 120.570 -0.049 0.000 2.248 62 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 62 I C 2.565 178.654 176.117 -0.046 0.000 1.107 62 I CA 1.264 62.535 61.300 -0.048 0.000 1.373 62 I CB -0.750 37.225 38.000 -0.041 0.000 1.055 62 I HN 0.461 nan 8.210 nan 0.000 0.418 63 A N 0.591 123.387 122.820 -0.039 0.000 1.873 63 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 63 A C 2.353 179.909 177.584 -0.046 0.000 1.186 63 A CA 1.605 53.622 52.037 -0.033 0.000 0.616 63 A CB -0.448 18.542 19.000 -0.017 0.000 0.823 63 A HN 0.277 nan 8.150 nan 0.000 0.442 64 K N -0.508 119.853 120.400 -0.064 0.000 2.209 64 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 64 K C 1.767 178.307 176.600 -0.100 0.000 1.048 64 K CA 0.730 56.964 56.287 -0.089 0.000 0.940 64 K CB -0.255 32.153 32.500 -0.153 0.000 0.729 64 K HN 0.506 nan 8.250 nan 0.000 0.451 65 L N 0.499 121.669 121.223 -0.088 0.000 2.005 65 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 65 L C 2.148 178.976 176.870 -0.070 0.000 1.072 65 L CA 1.416 56.211 54.840 -0.075 0.000 0.744 65 L CB -0.318 41.707 42.059 -0.056 0.000 0.895 65 L HN 0.092 nan 8.230 nan 0.000 0.433 66 K N -0.054 120.312 120.400 -0.057 0.000 2.160 66 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 66 K C 1.946 178.510 176.600 -0.060 0.000 1.047 66 K CA 1.339 57.596 56.287 -0.049 0.000 0.930 66 K CB -0.198 32.280 32.500 -0.038 0.000 0.720 66 K HN 0.440 nan 8.250 nan 0.000 0.450 67 Q N 0.091 119.848 119.800 -0.071 0.000 2.500 67 Q HA -0.064 4.276 4.340 -0.000 0.000 0.213 67 Q C 1.622 177.544 176.000 -0.129 0.000 0.974 67 Q CA 0.497 56.252 55.803 -0.081 0.000 0.918 67 Q CB 0.152 28.847 28.738 -0.071 0.000 0.980 67 Q HN 0.316 nan 8.270 nan 0.000 0.505 68 I N -0.383 120.095 120.570 -0.153 0.000 2.729 68 I HA 0.057 4.227 4.170 -0.000 0.000 0.256 68 I C 0.471 176.524 176.117 -0.108 0.000 1.115 68 I CA 0.777 61.949 61.300 -0.213 0.000 1.446 68 I CB 0.201 38.049 38.000 -0.253 0.000 1.176 68 I HN -0.082 nan 8.210 nan 0.000 0.446 69 K N 0.880 121.241 120.400 -0.065 0.000 2.707 69 K HA 0.159 4.479 4.320 -0.000 0.000 0.283 69 K C -0.112 176.470 176.600 -0.029 0.000 1.105 69 K CA -0.142 56.126 56.287 -0.032 0.000 1.018 69 K CB 1.341 33.834 32.500 -0.011 0.000 1.315 69 K HN -0.010 nan 8.250 nan 0.000 0.495 70 D N 3.546 123.930 120.400 -0.027 0.000 2.251 70 D HA -0.078 4.562 4.640 -0.000 0.000 0.215 70 D C -1.478 174.810 176.300 -0.021 0.000 1.047 70 D CA 1.247 55.232 54.000 -0.025 0.000 0.920 70 D CB -0.182 40.606 40.800 -0.021 0.000 1.186 70 D HN 0.474 nan 8.370 nan 0.000 0.482 71 P HA -0.025 nan 4.420 nan 0.000 0.251 71 P C -1.031 176.260 177.300 -0.014 0.000 1.154 71 P CA 0.047 63.138 63.100 -0.015 0.000 0.805 71 P CB 0.488 32.181 31.700 -0.012 0.000 0.759 72 V N 5.637 125.541 119.914 -0.017 0.000 2.450 72 V HA -0.094 4.026 4.120 -0.000 0.000 0.281 72 V C 1.742 177.830 176.094 -0.009 0.000 1.019 72 V CA 0.320 62.611 62.300 -0.015 0.000 1.062 72 V CB -0.062 31.749 31.823 -0.021 0.000 0.979 72 V HN 0.604 nan 8.190 nan 0.000 0.477 73 K N 4.906 125.305 120.400 -0.001 0.000 1.993 73 K HA 0.059 4.379 4.320 -0.000 0.000 0.220 73 K C -0.040 176.562 176.600 0.003 0.000 1.014 73 K CA -0.057 56.231 56.287 0.003 0.000 1.028 73 K CB -0.188 32.322 32.500 0.016 0.000 0.862 73 K HN 0.250 nan 8.250 nan 0.000 0.446 74 L N 2.278 123.512 121.223 0.019 0.000 2.805 74 L HA -0.116 4.224 4.340 -0.000 0.000 0.688 74 L C -0.370 176.498 176.870 -0.003 0.000 1.050 74 L CA 0.488 55.346 54.840 0.030 0.000 1.362 74 L CB -0.948 41.125 42.059 0.023 0.000 1.968 74 L HN 0.627 nan 8.230 nan 0.000 0.923 75 D N 1.359 121.736 120.400 -0.038 0.000 2.338 75 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 75 D C 0.018 176.122 176.300 -0.326 0.000 0.997 75 D CA 1.041 54.901 54.000 -0.232 0.000 0.880 75 D CB 0.312 40.897 40.800 -0.359 0.000 0.980 75 D HN 0.405 nan 8.370 nan 0.000 0.509 76 Y N 0.093 120.486 120.300 0.155 0.000 2.442 76 Y HA 0.443 4.993 4.550 -0.000 0.000 0.344 76 Y C -0.313 175.685 175.900 0.162 0.000 0.976 76 Y CA -0.796 57.421 58.100 0.195 0.000 1.040 76 Y CB 2.338 40.925 38.460 0.211 0.000 1.228 76 Y HN -0.256 nan 8.280 nan 0.000 0.451 77 L N 4.578 126.011 121.223 0.350 0.000 2.401 77 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 77 L C -1.366 175.638 176.870 0.223 0.000 1.004 77 L CA -0.855 54.130 54.840 0.242 0.000 0.881 77 L CB 0.669 42.850 42.059 0.203 0.000 1.219 77 L HN 0.454 nan 8.230 nan 0.000 0.441 78 V N 5.223 125.259 119.914 0.204 0.000 2.427 78 V HA 0.118 4.238 4.120 -0.000 0.000 0.268 78 V C 0.439 176.593 176.094 0.101 0.000 1.046 78 V CA -0.361 62.030 62.300 0.150 0.000 0.970 78 V CB 1.260 33.213 31.823 0.217 0.000 1.001 78 V HN 0.420 nan 8.190 nan 0.000 0.476 79 V N 5.940 125.879 119.914 0.041 0.000 2.270 79 V HA 0.221 4.341 4.120 -0.000 0.000 0.263 79 V C 1.238 177.340 176.094 0.013 0.000 1.066 79 V CA -0.355 61.951 62.300 0.011 0.000 0.857 79 V CB 0.526 32.307 31.823 -0.069 0.000 1.099 79 V HN 0.842 nan 8.190 nan 0.000 0.476 80 N N 2.157 120.892 118.700 0.059 0.000 2.166 80 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 80 N C 0.484 176.081 175.510 0.146 0.000 1.019 80 N CA 1.182 54.288 53.050 0.093 0.000 0.856 80 N CB 0.070 38.632 38.487 0.125 0.000 0.993 80 N HN 0.787 nan 8.380 nan 0.000 0.426 81 H N -2.097 116.966 119.070 -0.011 0.000 3.046 81 H HA 0.266 4.822 4.556 -0.000 0.000 0.363 81 H C -0.285 175.037 175.328 -0.010 0.000 1.203 81 H CA -0.573 55.466 56.048 -0.015 0.000 1.169 81 H CB 1.058 30.778 29.762 -0.071 0.000 1.851 81 H HN -0.069 nan 8.280 nan 0.000 0.546 82 T N 0.085 114.451 114.554 -0.313 0.000 3.215 82 T HA 0.172 4.522 4.350 -0.000 0.000 0.271 82 T C 1.165 175.627 174.700 -0.396 0.000 1.012 82 T CA -0.168 61.785 62.100 -0.246 0.000 0.899 82 T CB 0.037 68.849 68.868 -0.094 0.000 1.089 82 T HN 0.630 nan 8.240 nan 0.000 0.552 83 E N 1.448 121.147 120.200 -0.835 0.000 2.049 83 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 83 E C 1.415 177.831 176.600 -0.307 0.000 1.007 83 E CA 1.720 57.657 56.400 -0.771 0.000 0.809 83 E CB -0.050 29.149 29.700 -0.834 0.000 0.749 83 E HN 0.580 nan 8.360 nan 0.000 0.450 84 S N -1.260 114.345 115.700 -0.158 0.000 1.241 84 S HA -0.124 4.346 4.470 -0.000 0.000 0.253 84 S C 0.593 175.202 174.600 0.014 0.000 0.592 84 S CA 0.725 58.912 58.200 -0.022 0.000 0.945 84 S CB -1.542 61.664 63.200 0.010 0.000 0.842 84 S HN 0.409 nan 8.310 nan 0.000 0.485 85 D N 0.531 120.854 120.400 -0.128 0.000 2.378 85 D HA -0.010 4.630 4.640 -0.000 0.000 0.227 85 D C 1.180 177.158 176.300 -0.537 0.000 1.012 85 D CA 1.043 54.834 54.000 -0.347 0.000 0.905 85 D CB -0.381 40.385 40.800 -0.056 0.000 0.895 85 D HN 0.694 nan 8.370 nan 0.000 0.532 86 H N -0.350 118.733 119.070 0.022 0.000 2.916 86 H HA 0.393 4.949 4.556 -0.000 0.000 0.229 86 H C 1.160 176.486 175.328 -0.004 0.000 0.917 86 H CA 0.586 56.638 56.048 0.007 0.000 1.048 86 H CB 0.499 30.282 29.762 0.034 0.000 1.417 86 H HN 0.234 nan 8.280 nan 0.000 0.445 87 A N 1.036 123.906 122.820 0.083 0.000 2.465 87 A HA 0.354 4.674 4.320 -0.000 0.000 0.255 87 A C 2.139 179.774 177.584 0.085 0.000 1.274 87 A CA 0.588 52.650 52.037 0.042 0.000 0.920 87 A CB -0.417 18.560 19.000 -0.039 0.000 1.033 87 A HN 0.329 nan 8.150 nan 0.000 0.516 88 G N -0.177 108.678 108.800 0.092 0.000 2.443 88 G HA2 0.086 4.046 3.960 -0.000 0.000 0.219 88 G HA3 0.086 4.046 3.960 -0.000 0.000 0.219 88 G C 1.267 176.192 174.900 0.041 0.000 1.131 88 G CA 0.996 46.161 45.100 0.109 0.000 0.775 88 G HN 0.742 nan 8.290 nan 0.000 0.547 89 A N -0.303 122.526 122.820 0.015 0.000 2.307 89 A HA 0.454 4.774 4.320 -0.000 0.000 0.218 89 A C 1.597 179.153 177.584 -0.048 0.000 1.228 89 A CA -0.154 51.870 52.037 -0.021 0.000 0.857 89 A CB -0.324 18.668 19.000 -0.013 0.000 0.897 89 A HN 0.263 nan 8.150 nan 0.000 0.495 90 F N 2.605 122.394 119.950 -0.269 0.000 2.025 90 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 90 F C -0.309 175.279 175.800 -0.354 0.000 1.132 90 F CA 2.514 60.287 58.000 -0.379 0.000 1.191 90 F CB -0.917 37.688 39.000 -0.658 0.000 0.963 90 F HN 0.220 nan 8.300 nan 0.000 0.481 91 P HA -0.243 nan 4.420 nan 0.000 0.216 91 P C 1.408 178.551 177.300 -0.262 0.000 1.150 91 P CA 2.594 65.483 63.100 -0.352 0.000 0.843 91 P CB -0.490 31.116 31.700 -0.157 0.000 0.787 92 A N 0.076 122.786 122.820 -0.184 0.000 1.898 92 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 92 A C 2.316 179.806 177.584 -0.156 0.000 1.181 92 A CA 1.402 53.358 52.037 -0.134 0.000 0.620 92 A CB -1.263 17.682 19.000 -0.091 0.000 0.819 92 A HN 0.056 nan 8.150 nan 0.000 0.442 93 I N -0.547 119.907 120.570 -0.193 0.000 2.439 93 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 93 I C 2.223 178.199 176.117 -0.234 0.000 1.139 93 I CA 1.132 62.326 61.300 -0.177 0.000 1.438 93 I CB -0.944 36.972 38.000 -0.140 0.000 1.085 93 I HN 0.269 nan 8.210 nan 0.000 0.427 94 M N 0.065 119.427 119.600 -0.397 0.000 2.319 94 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 94 M C 1.980 178.157 176.300 -0.204 0.000 1.068 94 M CA 1.252 56.324 55.300 -0.380 0.000 1.118 94 M CB -1.021 31.196 32.600 -0.638 0.000 1.395 94 M HN 0.269 nan 8.290 nan 0.000 0.435 95 E N -0.185 119.909 120.200 -0.177 0.000 2.216 95 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 95 E C 2.057 178.611 176.600 -0.078 0.000 0.988 95 E CA 0.393 56.731 56.400 -0.103 0.000 0.834 95 E CB 0.104 29.751 29.700 -0.088 0.000 0.772 95 E HN 0.375 nan 8.360 nan 0.000 0.479 96 L N 0.003 121.174 121.223 -0.087 0.000 2.240 96 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 96 L C 0.067 176.906 176.870 -0.052 0.000 1.106 96 L CA 0.829 55.631 54.840 -0.063 0.000 0.793 96 L CB 0.410 42.431 42.059 -0.064 0.000 0.927 96 L HN 0.175 nan 8.230 nan 0.000 0.446 97 C N -0.464 118.798 119.300 -0.063 0.000 3.384 97 C HA 0.260 4.720 4.460 -0.000 0.000 0.294 97 C C -1.430 173.535 174.990 -0.041 0.000 1.062 97 C CA -0.836 58.157 59.018 -0.042 0.000 1.325 97 C CB 0.712 28.433 27.740 -0.031 0.000 1.793 97 C HN 0.156 nan 8.230 nan 0.000 0.563 98 P HA -0.084 nan 4.420 nan 0.000 0.218 98 P C 0.657 177.981 177.300 0.040 0.000 1.149 98 P CA 1.571 64.668 63.100 -0.005 0.000 0.817 98 P CB 0.211 31.913 31.700 0.002 0.000 0.785 99 D N -0.821 119.599 120.400 0.033 0.000 2.460 99 D HA 0.221 4.861 4.640 -0.000 0.000 0.229 99 D C 0.410 176.748 176.300 0.063 0.000 1.170 99 D CA 0.011 54.043 54.000 0.053 0.000 0.827 99 D CB 0.013 40.827 40.800 0.023 0.000 0.973 99 D HN 0.085 nan 8.370 nan 0.000 0.496 100 A N 0.477 123.343 122.820 0.076 0.000 2.340 100 A HA 0.154 4.474 4.320 -0.000 0.000 0.268 100 A C -0.030 177.684 177.584 0.218 0.000 1.100 100 A CA -0.276 51.818 52.037 0.094 0.000 0.803 100 A CB 0.542 19.582 19.000 0.067 0.000 1.043 100 A HN 0.300 nan 8.150 nan 0.000 0.488 101 H N 2.052 121.186 119.070 0.106 0.000 2.594 101 H HA 0.397 4.953 4.556 -0.000 0.000 0.304 101 H C -0.836 174.739 175.328 0.412 0.000 1.068 101 H CA -0.393 55.806 56.048 0.252 0.000 1.308 101 H CB 0.916 30.803 29.762 0.208 0.000 1.409 101 H HN 0.375 nan 8.280 nan 0.000 0.460 102 V N 7.488 127.505 119.914 0.171 0.000 2.530 102 V HA 0.095 4.215 4.120 -0.000 0.000 0.282 102 V C 0.402 176.556 176.094 0.101 0.000 1.048 102 V CA -0.319 62.128 62.300 0.246 0.000 0.997 102 V CB 1.121 33.245 31.823 0.501 0.000 0.987 102 V HN 0.574 nan 8.190 nan 0.000 0.477 103 L N 6.287 127.576 121.223 0.109 0.000 2.318 103 L HA 0.662 5.002 4.340 -0.000 0.000 0.277 103 L C -0.248 176.542 176.870 -0.133 0.000 1.008 103 L CA -0.254 54.573 54.840 -0.021 0.000 0.846 103 L CB 1.223 43.281 42.059 -0.002 0.000 1.220 103 L HN 0.937 nan 8.230 nan 0.000 0.423 104 C N -0.091 119.148 119.300 -0.102 0.000 3.332 104 C HA 0.810 5.270 4.460 -0.000 0.000 0.329 104 C C 0.648 175.590 174.990 -0.081 0.000 1.434 104 C CA -0.593 58.365 59.018 -0.100 0.000 1.314 104 C CB 1.582 29.333 27.740 0.018 0.000 1.664 104 C HN 0.800 nan 8.230 nan 0.000 0.457 105 T N -1.105 113.419 114.554 -0.050 0.000 2.816 105 T HA 0.330 4.680 4.350 -0.000 0.000 0.282 105 T C 0.801 175.521 174.700 0.034 0.000 0.993 105 T CA 0.665 62.751 62.100 -0.023 0.000 0.994 105 T CB 0.947 69.808 68.868 -0.013 0.000 1.025 105 T HN 1.015 nan 8.240 nan 0.000 0.529 106 Q N 0.254 120.067 119.800 0.021 0.000 2.084 106 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 106 Q C 2.322 178.380 176.000 0.095 0.000 0.978 106 Q CA 1.672 57.501 55.803 0.042 0.000 0.844 106 Q CB -0.198 28.546 28.738 0.010 0.000 0.898 106 Q HN 0.591 nan 8.270 nan 0.000 0.426 107 R N -0.219 120.315 120.500 0.057 0.000 2.066 107 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 107 R C 2.186 178.524 176.300 0.063 0.000 1.131 107 R CA 1.196 57.325 56.100 0.047 0.000 0.955 107 R CB -1.122 29.192 30.300 0.022 0.000 0.851 107 R HN 0.406 nan 8.270 nan 0.000 0.432 108 A N 0.973 123.836 122.820 0.073 0.000 1.892 108 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 108 A C 2.080 179.690 177.584 0.043 0.000 1.188 108 A CA 1.515 53.586 52.037 0.057 0.000 0.631 108 A CB -0.830 18.195 19.000 0.041 0.000 0.822 108 A HN 0.320 nan 8.150 nan 0.000 0.447 109 F N 1.440 121.362 119.950 -0.047 0.000 2.065 109 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 109 F C 1.883 177.665 175.800 -0.030 0.000 1.112 109 F CA 2.382 60.346 58.000 -0.060 0.000 1.212 109 F CB -0.248 38.653 39.000 -0.164 0.000 0.975 109 F HN 0.302 nan 8.300 nan 0.000 0.476 110 D N -0.872 119.524 120.400 -0.007 0.000 2.219 110 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 110 D C 2.408 178.644 176.300 -0.106 0.000 0.970 110 D CA 1.307 55.260 54.000 -0.078 0.000 0.851 110 D CB -0.298 40.513 40.800 0.019 0.000 0.943 110 D HN 0.342 nan 8.370 nan 0.000 0.488 111 S N 0.196 115.870 115.700 -0.044 0.000 2.357 111 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 111 S C 1.923 176.570 174.600 0.078 0.000 1.031 111 S CA 0.234 58.468 58.200 0.057 0.000 0.982 111 S CB -0.109 63.173 63.200 0.136 0.000 0.853 111 S HN -0.004 nan 8.310 nan 0.000 0.458 112 L N 2.173 123.372 121.223 -0.041 0.000 2.043 112 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 112 L C 2.392 179.264 176.870 0.003 0.000 1.075 112 L CA 1.820 56.626 54.840 -0.057 0.000 0.752 112 L CB -0.871 40.995 42.059 -0.322 0.000 0.891 112 L HN 0.303 nan 8.230 nan 0.000 0.432 113 K N -1.461 118.839 120.400 -0.167 0.000 2.147 113 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 113 K C 1.983 178.545 176.600 -0.063 0.000 1.049 113 K CA 1.165 57.380 56.287 -0.120 0.000 0.936 113 K CB -0.084 32.257 32.500 -0.266 0.000 0.722 113 K HN 0.366 nan 8.250 nan 0.000 0.446 114 A N 0.887 123.630 122.820 -0.128 0.000 1.843 114 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 114 A C 1.716 179.123 177.584 -0.296 0.000 1.202 114 A CA 0.914 52.824 52.037 -0.212 0.000 0.607 114 A CB -0.638 18.176 19.000 -0.309 0.000 0.847 114 A HN 0.255 nan 8.150 nan 0.000 0.445 115 H N -2.490 116.388 119.070 -0.320 0.000 2.543 115 H HA -0.076 4.480 4.556 -0.000 0.000 0.286 115 H C 0.868 175.593 175.328 -1.005 0.000 1.037 115 H CA 1.797 57.445 56.048 -0.667 0.000 1.250 115 H CB 0.099 29.347 29.762 -0.857 0.000 1.373 115 H HN 0.705 nan 8.280 nan 0.000 0.580 116 Y N -0.706 119.650 120.300 0.094 0.000 3.280 116 Y HA 0.022 4.572 4.550 -0.000 0.000 0.195 116 Y C 1.441 177.430 175.900 0.149 0.000 0.916 116 Y CA 0.557 58.726 58.100 0.114 0.000 1.655 116 Y CB -0.151 38.412 38.460 0.172 0.000 1.472 116 Y HN 0.128 nan 8.280 nan 0.000 0.384 117 S N 0.444 116.345 115.700 0.335 0.000 3.238 117 S HA -0.411 4.059 4.470 -0.000 0.000 0.635 117 S C 0.178 175.026 174.600 0.413 0.000 2.771 117 S CA 1.131 59.517 58.200 0.310 0.000 2.973 117 S CB -1.103 62.261 63.200 0.272 0.000 0.332 117 S HN 0.806 nan 8.310 nan 0.000 1.788 118 H N -1.516 117.634 119.070 0.133 0.000 3.580 118 H HA -0.158 4.398 4.556 -0.000 0.000 0.224 118 H C 0.245 175.653 175.328 0.134 0.000 1.047 118 H CA 1.732 57.849 56.048 0.114 0.000 1.204 118 H CB -1.421 28.400 29.762 0.098 0.000 1.193 118 H HN 0.667 nan 8.280 nan 0.000 0.319 119 I N 1.674 122.421 120.570 0.296 0.000 2.448 119 I HA 0.159 4.329 4.170 -0.000 0.000 0.281 119 I C -0.383 175.976 176.117 0.404 0.000 1.027 119 I CA -0.574 60.892 61.300 0.277 0.000 1.111 119 I CB 1.377 39.526 38.000 0.248 0.000 1.236 119 I HN 0.034 nan 8.210 nan 0.000 0.452 120 D N 7.533 128.114 120.400 0.302 0.000 2.210 120 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 120 D C -0.768 175.771 176.300 0.398 0.000 1.078 120 D CA 0.300 54.470 54.000 0.283 0.000 0.875 120 D CB 2.044 42.929 40.800 0.141 0.000 1.175 120 D HN 0.267 nan 8.370 nan 0.000 0.440 121 F N -1.089 118.998 119.950 0.228 0.000 2.678 121 F HA 0.378 4.905 4.527 -0.000 0.000 0.308 121 F C -0.791 175.199 175.800 0.316 0.000 1.118 121 F CA -1.307 56.834 58.000 0.235 0.000 0.959 121 F CB 0.802 39.956 39.000 0.257 0.000 1.305 121 F HN -0.077 nan 8.300 nan 0.000 0.443 122 N N 1.833 120.710 118.700 0.295 0.000 2.514 122 N HA 0.356 5.096 4.740 -0.000 0.000 0.277 122 N C -1.071 174.575 175.510 0.228 0.000 1.126 122 N CA 0.006 53.164 53.050 0.181 0.000 0.978 122 N CB 1.166 39.840 38.487 0.312 0.000 1.106 122 N HN 0.830 nan 8.380 nan 0.000 0.461 123 Y N -1.665 118.641 120.300 0.010 0.000 2.805 123 Y HA 0.710 5.260 4.550 -0.000 0.000 0.323 123 Y C -0.347 175.457 175.900 -0.160 0.000 1.279 123 Y CA -1.120 56.911 58.100 -0.116 0.000 1.103 123 Y CB 1.357 39.893 38.460 0.126 0.000 1.324 123 Y HN 0.265 nan 8.280 nan 0.000 0.498 124 T N 1.856 116.500 114.554 0.151 0.000 3.755 124 T HA 0.353 4.703 4.350 -0.000 0.000 0.327 124 T C -1.710 173.072 174.700 0.137 0.000 0.801 124 T CA -0.415 61.774 62.100 0.148 0.000 1.026 124 T CB -0.322 68.679 68.868 0.221 0.000 1.040 124 T HN 0.597 nan 8.240 nan 0.000 0.470 125 I N 4.824 125.472 120.570 0.130 0.000 2.752 125 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 125 I C 0.754 176.882 176.117 0.018 0.000 1.180 125 I CA 0.586 61.899 61.300 0.022 0.000 1.404 125 I CB 0.335 38.309 38.000 -0.043 0.000 1.389 125 I HN 0.323 nan 8.210 nan 0.000 0.549 126 V N 7.493 127.389 119.914 -0.030 0.000 2.785 126 V HA 0.408 4.528 4.120 -0.000 0.000 0.300 126 V C 0.347 176.445 176.094 0.006 0.000 1.062 126 V CA -0.441 61.849 62.300 -0.017 0.000 1.029 126 V CB 1.809 33.495 31.823 -0.228 0.000 1.024 126 V HN 0.627 nan 8.190 nan 0.000 0.477 127 K N 0.700 121.139 120.400 0.066 0.000 2.444 127 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 127 K C -0.569 176.087 176.600 0.094 0.000 0.993 127 K CA -0.518 55.802 56.287 0.054 0.000 0.847 127 K CB 1.757 34.283 32.500 0.042 0.000 1.340 127 K HN 0.648 nan 8.250 nan 0.000 0.446 128 T N 1.238 115.830 114.554 0.063 0.000 2.829 128 T HA 0.354 4.704 4.350 -0.000 0.000 0.293 128 T C 0.978 175.719 174.700 0.069 0.000 0.970 128 T CA 1.305 63.447 62.100 0.071 0.000 1.168 128 T CB 0.133 69.018 68.868 0.028 0.000 0.911 128 T HN 0.776 nan 8.240 nan 0.000 0.535 129 G N 3.212 112.063 108.800 0.086 0.000 2.391 129 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.204 129 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.204 129 G C 0.486 175.425 174.900 0.067 0.000 1.012 129 G CA -0.155 44.980 45.100 0.058 0.000 0.651 129 G HN 1.099 nan 8.290 nan 0.000 0.494 130 T N 0.428 115.049 114.554 0.113 0.000 2.928 130 T HA 0.523 4.873 4.350 -0.000 0.000 0.305 130 T C 0.269 175.022 174.700 0.089 0.000 1.035 130 T CA 1.037 63.211 62.100 0.124 0.000 1.145 130 T CB 1.482 70.463 68.868 0.188 0.000 0.963 130 T HN 1.875 nan 8.240 nan 0.000 0.545 131 S N 1.892 117.598 115.700 0.010 0.000 2.547 131 S HA 0.606 5.076 4.470 -0.000 0.000 0.281 131 S C -0.945 173.602 174.600 -0.088 0.000 1.118 131 S CA -0.915 57.213 58.200 -0.120 0.000 0.947 131 S CB 1.624 64.761 63.200 -0.105 0.000 1.053 131 S HN 0.753 nan 8.310 nan 0.000 0.482 132 V N 2.909 122.721 119.914 -0.171 0.000 2.398 132 V HA 0.593 4.713 4.120 -0.000 0.000 0.286 132 V C 0.609 176.631 176.094 -0.119 0.000 1.026 132 V CA -0.631 61.593 62.300 -0.128 0.000 0.868 132 V CB 1.574 33.268 31.823 -0.216 0.000 0.982 132 V HN 1.034 nan 8.190 nan 0.000 0.443 133 S N 4.120 119.799 115.700 -0.036 0.000 2.565 133 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 133 S C 0.580 175.215 174.600 0.059 0.000 1.326 133 S CA -0.298 57.902 58.200 0.001 0.000 1.045 133 S CB 0.526 63.740 63.200 0.023 0.000 0.918 133 S HN 0.615 nan 8.310 nan 0.000 0.505 134 L N 3.699 124.955 121.223 0.056 0.000 2.840 134 L HA 0.434 4.774 4.340 -0.000 0.000 0.249 134 L C 1.348 178.265 176.870 0.078 0.000 1.119 134 L CA 0.271 55.178 54.840 0.111 0.000 0.930 134 L CB 0.048 42.165 42.059 0.097 0.000 1.295 134 L HN 0.949 nan 8.230 nan 0.000 0.534 135 G N 0.325 109.151 108.800 0.044 0.000 1.894 135 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.076 135 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.076 135 G C 0.258 175.166 174.900 0.013 0.000 0.954 135 G CA -0.132 44.986 45.100 0.031 0.000 1.214 135 G HN -0.083 nan 8.290 nan 0.000 0.409 136 K N 0.642 121.047 120.400 0.009 0.000 2.209 136 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 136 K C 1.227 177.817 176.600 -0.017 0.000 1.048 136 K CA 1.002 57.286 56.287 -0.004 0.000 0.940 136 K CB -0.015 32.482 32.500 -0.006 0.000 0.729 136 K HN 0.268 nan 8.250 nan 0.000 0.451 137 R N -0.343 120.146 120.500 -0.017 0.000 2.888 137 R HA 0.308 4.648 4.340 -0.000 0.000 0.266 137 R C -0.799 175.478 176.300 -0.039 0.000 1.020 137 R CA -0.585 55.491 56.100 -0.040 0.000 0.963 137 R CB 2.167 32.436 30.300 -0.052 0.000 1.197 137 R HN 0.003 nan 8.270 nan 0.000 0.481 138 S N 0.347 116.004 115.700 -0.073 0.000 2.618 138 S HA 0.701 5.171 4.470 -0.000 0.000 0.277 138 S C -1.341 173.168 174.600 -0.153 0.000 1.138 138 S CA -1.068 57.076 58.200 -0.093 0.000 0.844 138 S CB 1.353 64.504 63.200 -0.083 0.000 1.127 138 S HN 0.395 nan 8.310 nan 0.000 0.474 139 L N -0.525 120.563 121.223 -0.225 0.000 2.415 139 L HA 0.769 5.109 4.340 -0.000 0.000 0.268 139 L C -0.030 176.458 176.870 -0.637 0.000 0.984 139 L CA -0.592 54.043 54.840 -0.341 0.000 0.853 139 L CB 1.079 42.975 42.059 -0.271 0.000 1.215 139 L HN 0.773 nan 8.230 nan 0.000 0.419 140 T N 2.028 116.316 114.554 -0.442 0.000 2.922 140 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 140 T C -0.587 173.826 174.700 -0.479 0.000 1.005 140 T CA -0.045 61.792 62.100 -0.437 0.000 1.061 140 T CB 0.370 69.188 68.868 -0.084 0.000 1.007 140 T HN 0.309 nan 8.240 nan 0.000 0.502 141 F N 2.694 122.694 119.950 0.083 0.000 2.492 141 F HA 0.648 5.175 4.527 -0.000 0.000 0.327 141 F C 0.196 176.028 175.800 0.053 0.000 1.079 141 F CA -1.378 56.670 58.000 0.080 0.000 0.967 141 F CB 1.466 40.498 39.000 0.055 0.000 1.169 141 F HN 0.377 nan 8.300 nan 0.000 0.472 142 I N 1.969 122.696 120.570 0.262 0.000 2.411 142 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 142 I C -0.406 175.682 176.117 -0.048 0.000 1.012 142 I CA -0.654 60.699 61.300 0.088 0.000 1.119 142 I CB 1.500 39.551 38.000 0.085 0.000 1.261 142 I HN 0.585 nan 8.210 nan 0.000 0.448 143 E N 4.695 124.859 120.200 -0.060 0.000 2.398 143 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 143 E C 0.057 176.501 176.600 -0.261 0.000 1.046 143 E CA -0.147 56.179 56.400 -0.123 0.000 0.908 143 E CB 1.105 30.766 29.700 -0.064 0.000 0.963 143 E HN 0.709 nan 8.360 nan 0.000 0.431 144 A N 4.189 126.819 122.820 -0.316 0.000 3.453 144 A HA 0.321 4.641 4.320 -0.000 0.000 0.262 144 A C -2.583 174.880 177.584 -0.202 0.000 1.026 144 A CA -1.244 50.561 52.037 -0.386 0.000 0.938 144 A CB 0.277 18.734 19.000 -0.904 0.000 1.246 144 A HN 0.305 nan 8.150 nan 0.000 0.546 145 P HA 0.129 nan 4.420 nan 0.000 0.266 145 P C 0.773 177.992 177.300 -0.135 0.000 1.195 145 P CA 0.455 63.501 63.100 -0.091 0.000 0.768 145 P CB 0.285 31.944 31.700 -0.069 0.000 0.838 146 M N -0.425 119.080 119.600 -0.158 0.000 2.843 146 M HA -0.195 4.285 4.480 -0.000 0.000 0.171 146 M C -0.167 175.766 176.300 -0.611 0.000 0.656 146 M CA 0.630 55.697 55.300 -0.388 0.000 0.629 146 M CB -2.360 30.003 32.600 -0.394 0.000 2.287 146 M HN 0.269 nan 8.290 nan 0.000 0.348 147 L N 0.674 121.747 121.223 -0.251 0.000 2.423 147 L HA 0.243 4.583 4.340 -0.000 0.000 0.249 147 L C 1.171 178.055 176.870 0.025 0.000 1.276 147 L CA 1.214 55.991 54.840 -0.106 0.000 1.199 147 L CB -0.454 41.634 42.059 0.048 0.000 1.407 147 L HN 0.469 nan 8.230 nan 0.000 0.410 148 H N 0.179 119.083 119.070 -0.277 0.000 4.668 148 H HA -0.204 4.351 4.556 -0.000 0.000 0.075 148 H C -0.823 174.632 175.328 0.212 0.000 0.624 148 H CA 1.311 57.362 56.048 0.006 0.000 0.916 148 H CB -0.895 28.853 29.762 -0.024 0.000 0.409 148 H HN 0.246 nan 8.280 nan 0.000 0.811 149 W N 1.255 122.524 121.300 -0.051 0.000 2.850 149 W HA 0.517 5.177 4.660 -0.000 0.000 0.349 149 W C -1.518 174.964 176.519 -0.062 0.000 1.133 149 W CA -1.473 55.857 57.345 -0.025 0.000 1.117 149 W CB 0.184 29.704 29.460 0.100 0.000 1.442 149 W HN 0.032 nan 8.180 nan 0.000 0.575 150 P HA -0.145 nan 4.420 nan 0.000 0.217 150 P C 1.141 178.476 177.300 0.058 0.000 1.151 150 P CA 2.138 65.244 63.100 0.010 0.000 0.828 150 P CB 0.279 31.940 31.700 -0.066 0.000 0.788 151 D N -1.344 119.143 120.400 0.146 0.000 2.277 151 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 151 D C 0.338 176.730 176.300 0.153 0.000 0.962 151 D CA 0.454 54.539 54.000 0.143 0.000 0.865 151 D CB -1.007 39.902 40.800 0.181 0.000 0.939 151 D HN -0.018 nan 8.370 nan 0.000 0.510 152 S N 0.181 116.007 115.700 0.210 0.000 2.554 152 S HA 0.280 4.750 4.470 -0.000 0.000 0.290 152 S C 0.562 175.157 174.600 -0.009 0.000 1.309 152 S CA 0.307 58.577 58.200 0.116 0.000 1.047 152 S CB 0.010 63.232 63.200 0.037 0.000 0.828 152 S HN 0.548 nan 8.310 nan 0.000 0.509 153 M N 0.596 120.190 119.600 -0.010 0.000 2.755 153 M HA 0.624 5.104 4.480 -0.000 0.000 0.276 153 M C -2.084 174.292 176.300 0.127 0.000 1.129 153 M CA -0.886 54.348 55.300 -0.109 0.000 0.832 153 M CB 1.001 33.574 32.600 -0.046 0.000 1.700 153 M HN 0.285 nan 8.290 nan 0.000 0.518 154 F N -0.102 119.929 119.950 0.136 0.000 2.509 154 F HA 0.884 5.411 4.527 -0.000 0.000 0.334 154 F C 0.203 176.157 175.800 0.256 0.000 1.060 154 F CA -1.020 57.079 58.000 0.166 0.000 0.997 154 F CB 1.940 41.033 39.000 0.154 0.000 1.271 154 F HN 0.650 nan 8.300 nan 0.000 0.488 155 T N 0.733 115.567 114.554 0.467 0.000 2.861 155 T HA 0.418 4.768 4.350 -0.000 0.000 0.287 155 T C -1.993 172.876 174.700 0.281 0.000 1.003 155 T CA -0.466 61.882 62.100 0.413 0.000 0.977 155 T CB 1.205 70.307 68.868 0.390 0.000 0.996 155 T HN 0.406 nan 8.240 nan 0.000 0.448 156 Y N 2.428 122.733 120.300 0.009 0.000 2.391 156 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 156 Y C -1.027 174.813 175.900 -0.100 0.000 0.965 156 Y CA -1.070 57.006 58.100 -0.039 0.000 1.067 156 Y CB 1.327 39.776 38.460 -0.018 0.000 1.199 156 Y HN 0.378 nan 8.280 nan 0.000 0.450 157 V N 9.772 129.331 119.914 -0.592 0.000 2.240 157 V HA 0.204 4.324 4.120 -0.000 0.000 0.265 157 V C -1.595 174.026 176.094 -0.789 0.000 1.073 157 V CA -1.396 60.608 62.300 -0.494 0.000 0.857 157 V CB 0.809 32.443 31.823 -0.316 0.000 1.114 157 V HN 0.756 nan 8.190 nan 0.000 0.469 158 P HA -0.205 nan 4.420 nan 0.000 0.216 158 P C 1.133 178.291 177.300 -0.237 0.000 1.153 158 P CA 1.435 64.301 63.100 -0.389 0.000 0.858 158 P CB 0.661 32.360 31.700 -0.002 0.000 0.789 159 E N 0.037 120.122 120.200 -0.192 0.000 2.118 159 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 159 E C 1.859 178.375 176.600 -0.141 0.000 0.992 159 E CA 1.314 57.637 56.400 -0.128 0.000 0.804 159 E CB -0.606 29.032 29.700 -0.104 0.000 0.741 159 E HN 0.335 nan 8.360 nan 0.000 0.458 160 E N -1.449 118.628 120.200 -0.204 0.000 2.498 160 E HA 0.379 4.729 4.350 -0.000 0.000 0.203 160 E C -0.133 176.351 176.600 -0.194 0.000 1.013 160 E CA 0.459 56.754 56.400 -0.176 0.000 0.927 160 E CB 0.495 30.095 29.700 -0.167 0.000 1.012 160 E HN 0.189 nan 8.360 nan 0.000 0.482 161 A N 0.239 122.894 122.820 -0.275 0.000 2.832 161 A HA -0.235 4.085 4.320 -0.000 0.000 0.280 161 A C 0.040 177.523 177.584 -0.168 0.000 1.464 161 A CA 0.626 52.560 52.037 -0.171 0.000 0.804 161 A CB -2.161 16.828 19.000 -0.018 0.000 1.020 161 A HN 0.339 nan 8.150 nan 0.000 0.563 162 L N -0.276 120.736 121.223 -0.350 0.000 2.275 162 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 162 L C -0.269 176.506 176.870 -0.159 0.000 1.046 162 L CA -0.966 53.739 54.840 -0.225 0.000 0.805 162 L CB 1.221 43.139 42.059 -0.234 0.000 1.193 162 L HN 0.489 nan 8.230 nan 0.000 0.426 163 L N 6.309 127.505 121.223 -0.045 0.000 2.305 163 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 163 L C -0.949 175.864 176.870 -0.095 0.000 1.013 163 L CA -0.100 54.758 54.840 0.029 0.000 0.819 163 L CB 1.406 43.454 42.059 -0.018 0.000 1.227 163 L HN 0.456 nan 8.230 nan 0.000 0.417 164 L N 7.953 129.151 121.223 -0.042 0.000 2.371 164 L HA 0.397 4.737 4.340 -0.000 0.000 0.262 164 L C -1.749 175.135 176.870 0.023 0.000 1.054 164 L CA -1.313 53.487 54.840 -0.067 0.000 0.924 164 L CB 1.014 43.050 42.059 -0.040 0.000 1.295 164 L HN 0.502 nan 8.230 nan 0.000 0.441 165 P HA 0.015 nan 4.420 nan 0.000 0.245 165 P C 0.501 177.836 177.300 0.058 0.000 1.206 165 P CA 0.318 63.275 63.100 -0.237 0.000 0.781 165 P CB 0.396 31.819 31.700 -0.461 0.000 0.994 166 N N -0.411 118.321 118.700 0.053 0.000 1.298 166 N HA -0.225 4.515 4.740 -0.000 0.000 0.150 166 N C 0.831 176.353 175.510 0.019 0.000 0.831 166 N CA 2.074 55.108 53.050 -0.026 0.000 0.997 166 N CB -1.694 36.785 38.487 -0.014 0.000 1.257 166 N HN -0.190 nan 8.380 nan 0.000 0.511 167 D N 0.164 120.609 120.400 0.075 0.000 2.106 167 D HA -0.028 4.612 4.640 -0.000 0.000 0.191 167 D C 0.702 177.229 176.300 0.378 0.000 0.997 167 D CA 1.702 55.895 54.000 0.321 0.000 0.834 167 D CB -1.025 40.030 40.800 0.424 0.000 0.956 167 D HN 0.709 nan 8.370 nan 0.000 0.448 168 A N -0.449 122.541 122.820 0.283 0.000 2.561 168 A HA 0.118 4.438 4.320 -0.000 0.000 0.234 168 A C 0.035 177.707 177.584 0.147 0.000 1.055 168 A CA 0.018 52.162 52.037 0.179 0.000 0.756 168 A CB -0.457 18.542 19.000 -0.001 0.000 0.986 168 A HN 0.320 nan 8.150 nan 0.000 0.505 169 F N -0.908 119.113 119.950 0.117 0.000 2.794 169 F HA -0.204 4.323 4.527 -0.000 0.000 0.335 169 F C 1.217 177.176 175.800 0.264 0.000 0.653 169 F CA 0.963 58.919 58.000 -0.074 0.000 1.266 169 F CB -1.706 37.143 39.000 -0.251 0.000 1.666 169 F HN 0.946 nan 8.300 nan 0.000 0.314 170 G N -0.532 108.393 108.800 0.209 0.000 2.502 170 G HA2 0.678 4.638 3.960 -0.000 0.000 0.305 170 G HA3 0.678 4.638 3.960 -0.000 0.000 0.305 170 G C -0.657 173.863 174.900 -0.634 0.000 1.190 170 G CA -0.422 44.559 45.100 -0.197 0.000 0.933 170 G HN 0.113 nan 8.290 nan 0.000 0.503 171 Q N -0.631 118.794 119.800 -0.626 0.000 2.345 171 Q HA 0.345 4.685 4.340 -0.000 0.000 0.275 171 Q C -1.135 174.512 176.000 -0.589 0.000 1.063 171 Q CA -0.822 54.656 55.803 -0.541 0.000 0.819 171 Q CB 1.854 30.495 28.738 -0.161 0.000 1.356 171 Q HN 0.554 nan 8.270 nan 0.000 0.418 172 H N 2.187 121.000 119.070 -0.428 0.000 2.882 172 H HA 0.428 4.984 4.556 -0.000 0.000 0.258 172 H C -0.515 174.635 175.328 -0.296 0.000 1.579 172 H CA 0.161 55.941 56.048 -0.447 0.000 1.340 172 H CB -0.286 29.168 29.762 -0.514 0.000 1.645 172 H HN 0.498 nan 8.280 nan 0.000 0.541 173 I N 0.671 121.109 120.570 -0.220 0.000 2.934 173 I HA 0.558 4.728 4.170 -0.000 0.000 0.306 173 I C -0.168 175.736 176.117 -0.355 0.000 1.110 173 I CA -1.306 59.861 61.300 -0.222 0.000 1.019 173 I CB 2.322 40.200 38.000 -0.203 0.000 1.227 173 I HN 0.288 nan 8.210 nan 0.000 0.434 174 A N 2.541 125.116 122.820 -0.409 0.000 2.319 174 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 174 A C -0.428 176.640 177.584 -0.860 0.000 1.152 174 A CA -0.404 51.172 52.037 -0.768 0.000 0.783 174 A CB 1.141 19.619 19.000 -0.869 0.000 1.184 174 A HN 0.793 nan 8.150 nan 0.000 0.474 175 T N -1.611 112.435 114.554 -0.846 0.000 2.821 175 T HA 0.541 4.891 4.350 -0.000 0.000 0.306 175 T C 0.856 175.429 174.700 -0.213 0.000 1.313 175 T CA 0.146 62.021 62.100 -0.375 0.000 1.012 175 T CB 1.176 69.915 68.868 -0.214 0.000 1.298 175 T HN 1.219 nan 8.240 nan 0.000 0.502 176 S N 0.200 115.995 115.700 0.158 0.000 2.406 176 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 176 S C 0.992 175.543 174.600 -0.081 0.000 1.030 176 S CA 0.185 58.468 58.200 0.140 0.000 0.958 176 S CB -0.457 62.867 63.200 0.206 0.000 0.811 176 S HN 0.706 nan 8.310 nan 0.000 0.489 177 V N 2.527 122.387 119.914 -0.089 0.000 3.139 177 V HA 0.190 4.310 4.120 -0.000 0.000 0.307 177 V C 1.451 177.334 176.094 -0.351 0.000 1.095 177 V CA 0.115 62.327 62.300 -0.148 0.000 1.160 177 V CB 0.747 32.519 31.823 -0.084 0.000 1.003 177 V HN 0.471 nan 8.190 nan 0.000 0.489 178 R N 1.080 121.322 120.500 -0.430 0.000 2.453 178 R HA 0.270 4.610 4.340 -0.000 0.000 0.233 178 R C -0.551 175.132 176.300 -1.027 0.000 0.895 178 R CA 0.282 55.858 56.100 -0.875 0.000 1.028 178 R CB 0.502 30.078 30.300 -1.208 0.000 1.255 178 R HN 0.556 nan 8.270 nan 0.000 0.571 179 F N 1.137 120.939 119.950 -0.245 0.000 2.538 179 F HA 0.161 4.688 4.527 -0.000 0.000 0.325 179 F C 1.383 177.050 175.800 -0.221 0.000 1.066 179 F CA -1.282 56.583 58.000 -0.226 0.000 0.946 179 F CB 0.994 39.907 39.000 -0.145 0.000 1.199 179 F HN -0.104 nan 8.300 nan 0.000 0.473 180 D N -0.268 120.088 120.400 -0.074 0.000 2.271 180 D HA -0.227 4.413 4.640 -0.000 0.000 0.207 180 D C 0.986 177.293 176.300 0.012 0.000 0.983 180 D CA 1.575 55.509 54.000 -0.109 0.000 0.878 180 D CB -0.637 40.130 40.800 -0.056 0.000 0.920 180 D HN 0.684 nan 8.370 nan 0.000 0.479 181 D N -0.224 120.209 120.400 0.055 0.000 2.349 181 D HA -0.119 4.521 4.640 -0.000 0.000 0.224 181 D C 0.742 177.060 176.300 0.029 0.000 1.029 181 D CA 0.166 54.191 54.000 0.041 0.000 0.879 181 D CB -0.259 40.554 40.800 0.023 0.000 0.906 181 D HN 0.350 nan 8.370 nan 0.000 0.528 182 Q N 0.549 120.365 119.800 0.027 0.000 2.165 182 Q HA 0.331 4.671 4.340 -0.000 0.000 0.245 182 Q C -0.605 175.388 176.000 -0.011 0.000 0.841 182 Q CA -0.182 55.630 55.803 0.015 0.000 1.078 182 Q CB 1.944 30.700 28.738 0.030 0.000 1.169 182 Q HN 0.029 nan 8.270 nan 0.000 0.475 183 V N 0.018 119.924 119.914 -0.015 0.000 3.114 183 V HA 0.166 4.286 4.120 -0.000 0.000 0.308 183 V C -0.789 175.309 176.094 0.007 0.000 1.168 183 V CA -1.068 61.218 62.300 -0.022 0.000 1.015 183 V CB 2.515 34.295 31.823 -0.072 0.000 1.050 183 V HN 0.130 nan 8.190 nan 0.000 0.433 184 D N 1.796 122.206 120.400 0.017 0.000 2.401 184 D HA 0.210 4.850 4.640 -0.000 0.000 0.254 184 D C 1.035 177.369 176.300 0.057 0.000 1.192 184 D CA 0.690 54.711 54.000 0.036 0.000 0.885 184 D CB 1.992 42.814 40.800 0.038 0.000 1.147 184 D HN 0.683 nan 8.370 nan 0.000 0.478 185 A N 4.191 127.053 122.820 0.071 0.000 1.883 185 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 185 A C 2.049 179.705 177.584 0.120 0.000 1.186 185 A CA 2.030 54.130 52.037 0.105 0.000 0.624 185 A CB -0.924 18.132 19.000 0.094 0.000 0.822 185 A HN 0.677 nan 8.150 nan 0.000 0.444 186 G N -0.444 108.413 108.800 0.095 0.000 2.433 186 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 186 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 186 G C 1.414 176.379 174.900 0.110 0.000 1.186 186 G CA 1.218 46.378 45.100 0.100 0.000 0.779 186 G HN 0.362 nan 8.290 nan 0.000 0.543 187 L N 0.094 121.370 121.223 0.089 0.000 2.046 187 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 187 L C 2.572 179.502 176.870 0.100 0.000 1.077 187 L CA 0.916 55.806 54.840 0.084 0.000 0.747 187 L CB -0.615 41.479 42.059 0.059 0.000 0.896 187 L HN 0.227 nan 8.230 nan 0.000 0.432 188 I N -1.106 119.524 120.570 0.100 0.000 2.286 188 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 188 I C 2.358 178.623 176.117 0.248 0.000 1.115 188 I CA 1.354 62.720 61.300 0.110 0.000 1.392 188 I CB -0.211 37.817 38.000 0.046 0.000 1.065 188 I HN 0.271 nan 8.210 nan 0.000 0.418 189 M N 0.340 120.114 119.600 0.291 0.000 2.229 189 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 189 M C 1.766 178.261 176.300 0.325 0.000 1.063 189 M CA 1.828 57.352 55.300 0.373 0.000 1.114 189 M CB -0.705 32.077 32.600 0.304 0.000 1.387 189 M HN 0.374 nan 8.290 nan 0.000 0.420 190 D N -0.360 120.171 120.400 0.218 0.000 2.084 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 190 D C 1.779 178.171 176.300 0.152 0.000 0.985 190 D CA 1.401 55.496 54.000 0.158 0.000 0.826 190 D CB -0.010 40.862 40.800 0.121 0.000 0.978 190 D HN 0.325 nan 8.370 nan 0.000 0.456 191 E N 0.134 120.430 120.200 0.160 0.000 2.118 191 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 191 E C 2.083 178.818 176.600 0.224 0.000 0.992 191 E CA 1.049 57.546 56.400 0.161 0.000 0.804 191 E CB -0.486 29.275 29.700 0.101 0.000 0.741 191 E HN 0.408 nan 8.360 nan 0.000 0.458 192 A N 1.276 124.274 122.820 0.297 0.000 1.933 192 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 192 A C 2.396 180.198 177.584 0.364 0.000 1.175 192 A CA 1.986 54.291 52.037 0.448 0.000 0.628 192 A CB -0.454 18.950 19.000 0.674 0.000 0.814 192 A HN 0.271 nan 8.150 nan 0.000 0.444 193 A N -0.315 122.568 122.820 0.105 0.000 1.929 193 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 193 A C 2.103 179.572 177.584 -0.190 0.000 1.176 193 A CA 1.793 53.556 52.037 -0.455 0.000 0.628 193 A CB -0.398 18.320 19.000 -0.471 0.000 0.816 193 A HN 0.550 nan 8.150 nan 0.000 0.444 194 K N -1.772 118.646 120.400 0.030 0.000 2.097 194 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 194 K C 1.867 178.634 176.600 0.278 0.000 1.049 194 K CA 1.690 58.028 56.287 0.085 0.000 0.933 194 K CB -0.371 32.207 32.500 0.130 0.000 0.717 194 K HN 0.490 nan 8.250 nan 0.000 0.442 195 Y N 0.265 120.709 120.300 0.240 0.000 2.089 195 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 195 Y C 2.172 178.149 175.900 0.129 0.000 1.139 195 Y CA 2.038 60.283 58.100 0.241 0.000 1.123 195 Y CB -0.789 37.737 38.460 0.110 0.000 0.980 195 Y HN 0.174 nan 8.280 nan 0.000 0.493 196 Y N 0.248 120.584 120.300 0.060 0.000 2.081 196 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 196 Y C 2.490 178.254 175.900 -0.228 0.000 1.163 196 Y CA 2.183 60.182 58.100 -0.167 0.000 1.135 196 Y CB -0.851 37.416 38.460 -0.321 0.000 0.970 196 Y HN 0.191 nan 8.280 nan 0.000 0.498 197 A N 0.559 123.370 122.820 -0.014 0.000 1.892 197 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 197 A C 2.056 179.561 177.584 -0.133 0.000 1.188 197 A CA 2.139 54.129 52.037 -0.078 0.000 0.631 197 A CB -0.844 18.075 19.000 -0.134 0.000 0.822 197 A HN 0.657 nan 8.150 nan 0.000 0.447 198 N N -0.886 117.768 118.700 -0.076 0.000 2.416 198 N HA 0.078 4.818 4.740 -0.000 0.000 0.177 198 N C 1.447 176.905 175.510 -0.088 0.000 1.036 198 N CA 1.257 54.279 53.050 -0.046 0.000 0.901 198 N CB 0.074 38.611 38.487 0.084 0.000 0.976 198 N HN 0.599 nan 8.380 nan 0.000 0.444 199 I N -0.602 119.832 120.570 -0.226 0.000 3.812 199 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 199 I C 1.478 177.381 176.117 -0.358 0.000 1.206 199 I CA 0.279 61.389 61.300 -0.317 0.000 1.370 199 I CB 0.281 37.975 38.000 -0.509 0.000 1.328 199 I HN -0.110 nan 8.210 nan 0.000 0.453 200 L N 0.372 121.281 121.223 -0.524 0.000 2.513 200 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 200 L C 2.395 178.864 176.870 -0.669 0.000 1.096 200 L CA 0.223 54.744 54.840 -0.531 0.000 0.857 200 L CB -0.101 41.467 42.059 -0.819 0.000 1.026 200 L HN 0.280 nan 8.230 nan 0.000 0.469 201 M N 1.874 121.090 119.600 -0.639 0.000 2.124 201 M HA -0.195 4.285 4.480 -0.000 0.000 0.253 201 M C -0.762 175.352 176.300 -0.311 0.000 1.077 201 M CA 2.374 57.477 55.300 -0.328 0.000 1.085 201 M CB -0.812 31.664 32.600 -0.205 0.000 1.320 201 M HN -0.000 nan 8.290 nan 0.000 0.404 202 P HA -0.050 nan 4.420 nan 0.000 0.242 202 P C -0.102 176.847 177.300 -0.585 0.000 1.197 202 P CA 1.028 63.769 63.100 -0.599 0.000 0.765 202 P CB -0.235 31.006 31.700 -0.766 0.000 0.936 203 F N -1.178 118.739 119.950 -0.054 0.000 2.764 203 F HA 0.300 4.827 4.527 -0.000 0.000 0.310 203 F C 1.938 177.753 175.800 0.024 0.000 1.124 203 F CA -0.410 57.582 58.000 -0.012 0.000 1.252 203 F CB -0.712 38.279 39.000 -0.014 0.000 1.010 203 F HN -0.241 nan 8.300 nan 0.000 0.518 204 S N 0.655 116.443 115.700 0.147 0.000 2.392 204 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 204 S C 2.010 176.718 174.600 0.181 0.000 1.041 204 S CA 1.800 60.125 58.200 0.207 0.000 1.026 204 S CB -0.215 63.093 63.200 0.180 0.000 0.845 204 S HN 0.476 nan 8.310 nan 0.000 0.465 205 N N 1.793 120.581 118.700 0.147 0.000 2.058 205 N HA -0.024 4.716 4.740 -0.000 0.000 0.191 205 N C 1.791 177.378 175.510 0.129 0.000 1.037 205 N CA 1.054 54.176 53.050 0.121 0.000 0.848 205 N CB -0.715 37.831 38.487 0.099 0.000 1.021 205 N HN 0.349 nan 8.380 nan 0.000 0.422 206 L N 1.070 122.382 121.223 0.148 0.000 2.079 206 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 206 L C 2.251 179.208 176.870 0.145 0.000 1.081 206 L CA 0.703 55.617 54.840 0.122 0.000 0.752 206 L CB -0.412 41.709 42.059 0.103 0.000 0.896 206 L HN 0.133 nan 8.230 nan 0.000 0.433 207 I N 0.089 120.774 120.570 0.193 0.000 2.179 207 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 207 I C 2.673 178.909 176.117 0.197 0.000 1.088 207 I CA 2.071 63.509 61.300 0.231 0.000 1.357 207 I CB -1.456 36.723 38.000 0.297 0.000 1.051 207 I HN 0.385 nan 8.210 nan 0.000 0.409 208 T N -0.022 114.627 114.554 0.159 0.000 2.777 208 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 208 T C 1.913 176.675 174.700 0.103 0.000 1.040 208 T CA 0.905 63.077 62.100 0.120 0.000 1.141 208 T CB -0.263 68.659 68.868 0.092 0.000 0.868 208 T HN 0.271 nan 8.240 nan 0.000 0.444 209 K N 1.237 121.694 120.400 0.096 0.000 1.978 209 K HA -0.141 4.179 4.320 -0.000 0.000 0.214 209 K C 2.470 179.120 176.600 0.083 0.000 1.049 209 K CA 1.711 58.044 56.287 0.075 0.000 0.939 209 K CB -0.268 32.270 32.500 0.063 0.000 0.721 209 K HN 0.204 nan 8.250 nan 0.000 0.441 210 K N 1.417 121.880 120.400 0.104 0.000 2.160 210 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 210 K C 1.963 178.656 176.600 0.154 0.000 1.047 210 K CA 0.990 57.351 56.287 0.123 0.000 0.930 210 K CB -0.144 32.452 32.500 0.160 0.000 0.720 210 K HN 0.089 nan 8.250 nan 0.000 0.450 211 L N 0.294 121.614 121.223 0.161 0.000 2.056 211 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 211 L C 1.868 178.789 176.870 0.087 0.000 1.078 211 L CA 1.310 56.239 54.840 0.149 0.000 0.749 211 L CB -0.448 41.701 42.059 0.150 0.000 0.901 211 L HN 0.270 nan 8.230 nan 0.000 0.433 212 D N -0.231 120.211 120.400 0.069 0.000 2.097 212 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 212 D C 1.905 178.224 176.300 0.032 0.000 0.989 212 D CA 1.243 55.268 54.000 0.041 0.000 0.827 212 D CB -0.056 40.766 40.800 0.037 0.000 0.966 212 D HN 0.379 nan 8.370 nan 0.000 0.456 213 E N 0.710 120.934 120.200 0.039 0.000 2.021 213 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 213 E C 2.333 178.941 176.600 0.013 0.000 1.015 213 E CA 1.018 57.433 56.400 0.025 0.000 0.824 213 E CB -0.246 29.473 29.700 0.032 0.000 0.762 213 E HN 0.208 nan 8.360 nan 0.000 0.454 214 I N 0.893 121.480 120.570 0.029 0.000 2.399 214 I HA -0.323 3.847 4.170 -0.000 0.000 0.254 214 I C 2.804 178.904 176.117 -0.029 0.000 1.146 214 I CA 1.404 62.701 61.300 -0.004 0.000 1.412 214 I CB -0.333 37.685 38.000 0.031 0.000 1.076 214 I HN 0.378 nan 8.210 nan 0.000 0.432 215 Q N 1.171 120.967 119.800 -0.007 0.000 2.096 215 Q HA -0.181 4.159 4.340 -0.000 0.000 0.197 215 Q C 2.161 178.150 176.000 -0.018 0.000 0.964 215 Q CA 1.147 56.941 55.803 -0.015 0.000 0.838 215 Q CB 0.167 28.903 28.738 -0.003 0.000 0.906 215 Q HN 0.437 nan 8.270 nan 0.000 0.444 216 K N 0.448 120.841 120.400 -0.011 0.000 2.002 216 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 216 K C 1.939 178.526 176.600 -0.020 0.000 1.048 216 K CA 1.496 57.776 56.287 -0.012 0.000 0.930 216 K CB -0.211 32.286 32.500 -0.005 0.000 0.714 216 K HN 0.271 nan 8.250 nan 0.000 0.438 217 I N 1.945 122.497 120.570 -0.029 0.000 3.102 217 I HA -0.218 3.952 4.170 -0.000 0.000 0.278 217 I C 0.501 176.588 176.117 -0.050 0.000 1.316 217 I CA 0.299 61.574 61.300 -0.042 0.000 1.425 217 I CB -0.808 37.154 38.000 -0.063 0.000 1.073 217 I HN 0.361 nan 8.210 nan 0.000 0.503 218 N N 1.960 120.634 118.700 -0.043 0.000 2.716 218 N HA -0.207 4.532 4.740 -0.000 0.000 0.250 218 N C -0.130 175.347 175.510 -0.056 0.000 1.033 218 N CA 0.426 53.452 53.050 -0.041 0.000 0.727 218 N CB -0.818 37.654 38.487 -0.026 0.000 0.950 218 N HN 0.385 nan 8.380 nan 0.000 0.541 219 L N 0.650 121.813 121.223 -0.099 0.000 2.455 219 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 219 L C 1.109 177.935 176.870 -0.073 0.000 1.174 219 L CA 0.037 54.782 54.840 -0.158 0.000 0.869 219 L CB 0.542 42.397 42.059 -0.341 0.000 1.130 219 L HN 0.294 nan 8.230 nan 0.000 0.474 220 A N 6.852 129.686 122.820 0.023 0.000 2.269 220 A HA 0.534 4.854 4.320 -0.000 0.000 0.302 220 A C -0.254 177.398 177.584 0.113 0.000 1.266 220 A CA -0.381 51.688 52.037 0.053 0.000 0.894 220 A CB -0.102 18.936 19.000 0.063 0.000 1.147 220 A HN 0.662 nan 8.150 nan 0.000 0.537 221 I N 3.521 124.108 120.570 0.028 0.000 2.371 221 I HA 0.206 4.376 4.170 -0.000 0.000 0.282 221 I C 0.868 176.968 176.117 -0.028 0.000 1.031 221 I CA -0.180 61.132 61.300 0.021 0.000 1.180 221 I CB 1.531 39.484 38.000 -0.079 0.000 1.336 221 I HN 0.814 nan 8.210 nan 0.000 0.467 222 K N 2.646 123.036 120.400 -0.018 0.000 2.211 222 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 222 K C 0.505 177.080 176.600 -0.042 0.000 1.052 222 K CA 0.832 57.096 56.287 -0.039 0.000 0.973 222 K CB 0.436 32.909 32.500 -0.045 0.000 0.766 222 K HN 0.738 nan 8.250 nan 0.000 0.466 223 T N -1.636 112.889 114.554 -0.047 0.000 2.993 223 T HA 0.493 4.843 4.350 -0.000 0.000 0.312 223 T C -0.728 173.939 174.700 -0.054 0.000 1.115 223 T CA -0.888 61.196 62.100 -0.026 0.000 1.027 223 T CB 1.364 70.222 68.868 -0.017 0.000 1.116 223 T HN -0.082 nan 8.240 nan 0.000 0.464 224 I N 2.516 123.078 120.570 -0.013 0.000 2.378 224 I HA 0.646 4.816 4.170 -0.000 0.000 0.291 224 I C 0.156 176.284 176.117 0.019 0.000 0.992 224 I CA -1.271 59.992 61.300 -0.062 0.000 1.154 224 I CB 1.810 39.708 38.000 -0.170 0.000 1.315 224 I HN 0.964 nan 8.210 nan 0.000 0.448 225 A N 9.021 131.778 122.820 -0.104 0.000 2.536 225 A HA 0.619 4.939 4.320 -0.000 0.000 0.329 225 A C -2.513 175.058 177.584 -0.023 0.000 1.321 225 A CA -1.473 50.482 52.037 -0.136 0.000 0.804 225 A CB 0.079 18.744 19.000 -0.559 0.000 1.126 225 A HN 0.381 nan 8.150 nan 0.000 0.480 226 P HA 0.105 nan 4.420 nan 0.000 0.275 226 P C 0.851 178.208 177.300 0.095 0.000 1.266 226 P CA -0.041 63.114 63.100 0.091 0.000 0.793 226 P CB 0.953 32.724 31.700 0.117 0.000 1.074 227 S N -2.178 113.502 115.700 -0.034 0.000 2.562 227 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 227 S C 0.577 174.971 174.600 -0.342 0.000 0.975 227 S CA 0.255 58.339 58.200 -0.193 0.000 0.918 227 S CB -0.660 62.186 63.200 -0.590 0.000 0.772 227 S HN 0.476 nan 8.310 nan 0.000 0.531 228 H N 0.569 119.572 119.070 -0.110 0.000 2.667 228 H HA 0.559 5.115 4.556 -0.000 0.000 0.353 228 H C 0.971 176.069 175.328 -0.384 0.000 1.072 228 H CA 0.033 55.891 56.048 -0.318 0.000 1.214 228 H CB 1.280 30.662 29.762 -0.632 0.000 1.600 228 H HN 0.397 nan 8.280 nan 0.000 0.527 229 G N 2.037 110.670 108.800 -0.279 0.000 2.562 229 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.250 229 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.250 229 G C -0.203 174.443 174.900 -0.424 0.000 1.269 229 G CA -0.388 44.494 45.100 -0.364 0.000 0.919 229 G HN 0.502 nan 8.290 nan 0.000 0.574 230 I N 0.837 121.106 120.570 -0.502 0.000 2.813 230 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 230 I C 1.123 176.824 176.117 -0.694 0.000 1.196 230 I CA 0.154 61.084 61.300 -0.618 0.000 1.421 230 I CB 0.506 38.116 38.000 -0.651 0.000 1.365 230 I HN 0.425 nan 8.210 nan 0.000 0.591 231 I N 6.139 126.342 120.570 -0.611 0.000 2.315 231 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 231 I C -0.849 175.103 176.117 -0.276 0.000 1.006 231 I CA -0.495 60.568 61.300 -0.395 0.000 1.265 231 I CB 0.565 38.396 38.000 -0.282 0.000 1.387 231 I HN 0.513 nan 8.210 nan 0.000 0.475 232 W N 7.052 128.339 121.300 -0.023 0.000 2.510 232 W HA 0.236 4.896 4.660 -0.000 0.000 0.388 232 W C 1.568 178.087 176.519 0.001 0.000 1.092 232 W CA -0.448 56.883 57.345 -0.024 0.000 1.562 232 W CB -0.009 29.392 29.460 -0.098 0.000 1.603 232 W HN 0.524 nan 8.180 nan 0.000 0.396 233 R N 2.376 123.005 120.500 0.214 0.000 2.167 233 R HA 0.018 4.358 4.340 -0.000 0.000 0.201 233 R C 1.719 178.045 176.300 0.043 0.000 1.024 233 R CA 0.733 56.901 56.100 0.113 0.000 1.053 233 R CB 0.059 30.394 30.300 0.059 0.000 0.987 233 R HN 0.411 nan 8.270 nan 0.000 0.493 234 K N -0.032 120.411 120.400 0.072 0.000 2.056 234 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 234 K C 0.118 176.747 176.600 0.048 0.000 1.035 234 K CA 1.021 57.331 56.287 0.038 0.000 0.955 234 K CB 0.212 32.734 32.500 0.037 0.000 0.769 234 K HN -0.045 nan 8.250 nan 0.000 0.447 235 D N 1.372 121.829 120.400 0.095 0.000 2.736 235 D HA 0.158 4.798 4.640 -0.000 0.000 0.293 235 D C -1.934 174.374 176.300 0.013 0.000 1.241 235 D CA -1.996 52.032 54.000 0.047 0.000 0.965 235 D CB 1.201 42.027 40.800 0.044 0.000 0.992 235 D HN 0.133 nan 8.370 nan 0.000 0.510 236 P HA -0.064 nan 4.420 nan 0.000 0.225 236 P C 1.393 178.513 177.300 -0.299 0.000 1.148 236 P CA 0.488 63.490 63.100 -0.164 0.000 0.779 236 P CB 0.322 31.947 31.700 -0.125 0.000 0.780 237 G N 0.573 109.257 108.800 -0.193 0.000 2.422 237 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 237 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 237 G C 1.831 176.599 174.900 -0.221 0.000 1.140 237 G CA 0.127 45.114 45.100 -0.189 0.000 0.775 237 G HN 0.134 nan 8.290 nan 0.000 0.545 238 R N -0.106 120.264 120.500 -0.217 0.000 2.094 238 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 238 R C 2.404 178.492 176.300 -0.353 0.000 1.137 238 R CA 1.192 57.157 56.100 -0.225 0.000 0.943 238 R CB -0.943 29.270 30.300 -0.146 0.000 0.850 238 R HN 0.439 nan 8.270 nan 0.000 0.433 239 I N 1.024 121.238 120.570 -0.594 0.000 2.493 239 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 239 I C 2.061 177.965 176.117 -0.355 0.000 1.160 239 I CA 0.964 61.860 61.300 -0.673 0.000 1.445 239 I CB -0.061 37.087 38.000 -1.421 0.000 1.086 239 I HN 0.094 nan 8.210 nan 0.000 0.433 240 I N -0.107 120.275 120.570 -0.314 0.000 2.333 240 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 240 I C 2.204 178.262 176.117 -0.098 0.000 1.106 240 I CA 1.005 62.245 61.300 -0.099 0.000 1.411 240 I CB -0.386 37.508 38.000 -0.176 0.000 1.082 240 I HN 0.221 nan 8.210 nan 0.000 0.420 241 E N 1.299 121.390 120.200 -0.183 0.000 2.072 241 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 241 E C 2.367 178.777 176.600 -0.317 0.000 0.985 241 E CA 1.270 57.556 56.400 -0.190 0.000 0.801 241 E CB -0.219 29.377 29.700 -0.174 0.000 0.750 241 E HN 0.477 nan 8.360 nan 0.000 0.452 242 A N 1.031 123.573 122.820 -0.463 0.000 1.892 242 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 242 A C 1.966 178.814 177.584 -1.227 0.000 1.188 242 A CA 1.533 52.986 52.037 -0.974 0.000 0.631 242 A CB -0.925 17.452 19.000 -1.040 0.000 0.822 242 A HN 0.259 nan 8.150 nan 0.000 0.447 243 Y N -0.098 119.714 120.300 -0.813 0.000 2.224 243 Y HA -0.092 4.458 4.550 -0.000 0.000 0.289 243 Y C 2.914 178.635 175.900 -0.299 0.000 1.146 243 Y CA 0.455 58.285 58.100 -0.450 0.000 1.182 243 Y CB -0.789 37.591 38.460 -0.133 0.000 0.983 243 Y HN 0.353 nan 8.280 nan 0.000 0.524 244 A N 0.115 122.874 122.820 -0.102 0.000 1.858 244 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 244 A C 2.396 179.903 177.584 -0.128 0.000 1.190 244 A CA 1.826 53.823 52.037 -0.066 0.000 0.617 244 A CB -0.614 18.348 19.000 -0.063 0.000 0.827 244 A HN 0.376 nan 8.150 nan 0.000 0.443 245 R N -1.403 118.945 120.500 -0.252 0.000 2.088 245 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 245 R C 2.097 178.327 176.300 -0.115 0.000 1.136 245 R CA 1.772 57.747 56.100 -0.209 0.000 0.926 245 R CB -0.488 29.634 30.300 -0.297 0.000 0.837 245 R HN 0.760 nan 8.270 nan 0.000 0.429 246 W N 0.144 121.282 121.300 -0.270 0.000 2.331 246 W HA -0.110 4.550 4.660 -0.000 0.000 0.291 246 W C 2.282 178.636 176.519 -0.275 0.000 1.214 246 W CA 0.796 57.894 57.345 -0.411 0.000 1.228 246 W CB -0.955 27.918 29.460 -0.978 0.000 1.135 246 W HN 0.270 nan 8.180 nan 0.000 0.537 247 A N -0.186 122.629 122.820 -0.009 0.000 1.970 247 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 247 A C 1.995 179.634 177.584 0.092 0.000 1.170 247 A CA 1.623 53.736 52.037 0.127 0.000 0.645 247 A CB -0.690 18.399 19.000 0.148 0.000 0.816 247 A HN 0.346 nan 8.150 nan 0.000 0.447 248 E N -0.922 119.306 120.200 0.046 0.000 2.007 248 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 248 E C 1.245 177.875 176.600 0.050 0.000 0.999 248 E CA 1.380 57.804 56.400 0.040 0.000 0.811 248 E CB -0.240 29.469 29.700 0.016 0.000 0.762 248 E HN 0.759 nan 8.360 nan 0.000 0.450 249 G N -0.065 108.766 108.800 0.053 0.000 2.143 249 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.175 249 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.175 249 G C 0.695 175.622 174.900 0.045 0.000 1.004 249 G CA 0.395 45.529 45.100 0.057 0.000 0.671 249 G HN 0.187 nan 8.290 nan 0.000 0.512 250 Q N 0.219 120.042 119.800 0.039 0.000 2.170 250 Q HA 0.207 4.547 4.340 -0.000 0.000 0.203 250 Q C 2.034 178.056 176.000 0.037 0.000 0.976 250 Q CA 2.006 57.828 55.803 0.031 0.000 0.858 250 Q CB -0.609 28.143 28.738 0.023 0.000 0.907 250 Q HN 1.938 nan 8.270 nan 0.000 0.433 251 G N 0.957 109.788 108.800 0.051 0.000 2.697 251 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.240 251 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.240 251 G C -0.566 174.362 174.900 0.047 0.000 1.346 251 G CA 0.127 45.259 45.100 0.054 0.000 0.887 251 G HN 0.242 nan 8.290 nan 0.000 0.569 252 K N -0.645 119.781 120.400 0.043 0.000 2.395 252 K HA 0.718 5.038 4.320 -0.000 0.000 0.245 252 K C 0.199 176.817 176.600 0.029 0.000 1.017 252 K CA -0.391 55.918 56.287 0.037 0.000 0.852 252 K CB 2.087 34.613 32.500 0.044 0.000 1.311 252 K HN 1.163 nan 8.250 nan 0.000 0.452 253 A N 2.247 125.080 122.820 0.023 0.000 2.981 253 A HA 0.078 4.398 4.320 -0.000 0.000 0.280 253 A C -0.254 177.341 177.584 0.018 0.000 1.743 253 A CA 0.499 52.545 52.037 0.016 0.000 1.430 253 A CB -0.761 18.246 19.000 0.011 0.000 1.085 253 A HN 0.572 nan 8.150 nan 0.000 0.597 254 K N 1.169 121.583 120.400 0.023 0.000 2.543 254 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 254 K C -1.268 175.352 176.600 0.034 0.000 0.934 254 K CA -0.394 55.910 56.287 0.028 0.000 0.810 254 K CB 1.806 34.328 32.500 0.037 0.000 1.315 254 K HN 0.537 nan 8.250 nan 0.000 0.433 255 A N 2.722 125.563 122.820 0.036 0.000 2.380 255 A HA 0.722 5.042 4.320 -0.000 0.000 0.315 255 A C -1.302 176.329 177.584 0.080 0.000 1.101 255 A CA -0.724 51.342 52.037 0.049 0.000 0.771 255 A CB 1.895 20.915 19.000 0.033 0.000 1.287 255 A HN 0.364 nan 8.150 nan 0.000 0.436 256 V N 2.545 122.525 119.914 0.110 0.000 2.487 256 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 256 V C -0.609 175.606 176.094 0.201 0.000 1.028 256 V CA -0.138 62.271 62.300 0.181 0.000 0.860 256 V CB 1.362 33.307 31.823 0.203 0.000 0.991 256 V HN 0.711 nan 8.190 nan 0.000 0.427 257 I N 4.382 125.101 120.570 0.248 0.000 2.355 257 I HA 0.735 4.905 4.170 -0.000 0.000 0.288 257 I C 0.261 176.612 176.117 0.391 0.000 0.999 257 I CA -0.372 61.107 61.300 0.299 0.000 1.163 257 I CB 1.684 39.843 38.000 0.265 0.000 1.316 257 I HN 0.676 nan 8.210 nan 0.000 0.454 258 A N 6.977 129.992 122.820 0.326 0.000 2.342 258 A HA 0.909 5.229 4.320 -0.000 0.000 0.323 258 A C -1.064 176.662 177.584 0.236 0.000 1.125 258 A CA -0.327 51.858 52.037 0.247 0.000 0.785 258 A CB 1.141 20.193 19.000 0.086 0.000 1.221 258 A HN 0.781 nan 8.150 nan 0.000 0.463 259 Y N -0.583 119.743 120.300 0.044 0.000 2.952 259 Y HA 0.797 5.347 4.550 -0.000 0.000 0.346 259 Y C -1.661 174.232 175.900 -0.011 0.000 1.388 259 Y CA -0.985 57.096 58.100 -0.032 0.000 1.097 259 Y CB 0.717 39.191 38.460 0.023 0.000 1.732 259 Y HN 0.588 nan 8.280 nan 0.000 0.431 260 D N -0.506 119.846 120.400 -0.080 0.000 2.728 260 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 260 D C -1.791 174.604 176.300 0.159 0.000 1.225 260 D CA 0.096 54.010 54.000 -0.143 0.000 0.748 260 D CB 2.657 43.344 40.800 -0.188 0.000 1.326 260 D HN 0.901 nan 8.370 nan 0.000 0.426 261 T N 0.116 114.737 114.554 0.112 0.000 2.812 261 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 261 T C 0.327 174.987 174.700 -0.066 0.000 1.159 261 T CA -0.273 61.879 62.100 0.087 0.000 1.008 261 T CB 1.587 70.566 68.868 0.185 0.000 1.289 261 T HN 0.356 nan 8.240 nan 0.000 0.514 262 M N -0.058 119.455 119.600 -0.146 0.000 2.800 262 M HA 0.343 4.823 4.480 -0.000 0.000 0.257 262 M C 0.244 176.070 176.300 -0.790 0.000 1.309 262 M CA 0.511 55.508 55.300 -0.504 0.000 1.202 262 M CB 0.705 33.003 32.600 -0.503 0.000 1.273 262 M HN 0.618 nan 8.290 nan 0.000 0.528 263 W N 0.553 121.911 121.300 0.098 0.000 2.300 263 W HA 0.504 5.164 4.660 -0.000 0.000 0.366 263 W C 0.103 176.678 176.519 0.093 0.000 0.913 263 W CA -0.415 56.986 57.345 0.093 0.000 2.200 263 W CB 0.324 29.846 29.460 0.104 0.000 1.182 263 W HN 0.043 nan 8.180 nan 0.000 0.586 264 L N -1.522 119.829 121.223 0.214 0.000 5.198 264 L HA -0.459 3.881 4.340 -0.000 0.000 0.414 264 L C 1.853 178.817 176.870 0.156 0.000 0.922 264 L CA 1.137 56.083 54.840 0.176 0.000 1.585 264 L CB -1.892 40.267 42.059 0.167 0.000 1.671 264 L HN -0.003 nan 8.230 nan 0.000 0.621 265 S N -0.442 115.367 115.700 0.182 0.000 2.359 265 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 265 S C 1.731 176.402 174.600 0.118 0.000 1.035 265 S CA 2.251 60.538 58.200 0.144 0.000 1.018 265 S CB -0.287 63.009 63.200 0.160 0.000 0.876 265 S HN 0.606 nan 8.310 nan 0.000 0.448 266 T N 1.557 116.196 114.554 0.142 0.000 2.788 266 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 266 T C 1.774 176.513 174.700 0.065 0.000 1.044 266 T CA 1.301 63.504 62.100 0.170 0.000 1.139 266 T CB -0.254 68.730 68.868 0.195 0.000 0.867 266 T HN 0.542 nan 8.240 nan 0.000 0.454 267 E N 0.904 121.105 120.200 0.003 0.000 2.110 267 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 267 E C 2.061 178.599 176.600 -0.104 0.000 0.988 267 E CA 0.879 57.166 56.400 -0.187 0.000 0.804 267 E CB 0.119 29.844 29.700 0.042 0.000 0.745 267 E HN 0.251 nan 8.360 nan 0.000 0.458 268 K N 0.173 120.577 120.400 0.007 0.000 2.026 268 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 268 K C 2.197 178.786 176.600 -0.019 0.000 1.048 268 K CA 1.387 57.695 56.287 0.034 0.000 0.929 268 K CB -0.393 32.135 32.500 0.048 0.000 0.713 268 K HN 0.329 nan 8.250 nan 0.000 0.439 269 M N 0.555 120.128 119.600 -0.045 0.000 2.149 269 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 269 M C 2.402 178.503 176.300 -0.333 0.000 1.064 269 M CA 1.579 56.791 55.300 -0.148 0.000 1.102 269 M CB -0.465 32.088 32.600 -0.078 0.000 1.369 269 M HN 0.176 nan 8.290 nan 0.000 0.408 270 A N -0.825 121.824 122.820 -0.285 0.000 1.873 270 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 270 A C 1.887 179.381 177.584 -0.152 0.000 1.186 270 A CA 1.767 53.607 52.037 -0.329 0.000 0.616 270 A CB -1.223 17.526 19.000 -0.418 0.000 0.823 270 A HN 0.611 nan 8.150 nan 0.000 0.442 271 H N -0.542 118.413 119.070 -0.191 0.000 2.319 271 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 271 H C 2.346 177.623 175.328 -0.085 0.000 1.092 271 H CA 1.093 57.077 56.048 -0.107 0.000 1.302 271 H CB -0.003 29.720 29.762 -0.066 0.000 1.373 271 H HN 0.468 nan 8.280 nan 0.000 0.497 272 A N 1.194 123.960 122.820 -0.089 0.000 1.865 272 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 272 A C 2.567 180.089 177.584 -0.103 0.000 1.191 272 A CA 1.618 53.585 52.037 -0.115 0.000 0.623 272 A CB -1.032 17.912 19.000 -0.093 0.000 0.826 272 A HN 0.444 nan 8.150 nan 0.000 0.444 273 L N -1.331 119.782 121.223 -0.184 0.000 2.013 273 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 273 L C 2.871 179.650 176.870 -0.152 0.000 1.073 273 L CA 2.099 56.809 54.840 -0.217 0.000 0.753 273 L CB -0.451 41.398 42.059 -0.350 0.000 0.890 273 L HN 0.611 nan 8.230 nan 0.000 0.432 274 M N -0.294 119.256 119.600 -0.083 0.000 2.086 274 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 274 M C 1.794 178.074 176.300 -0.033 0.000 1.067 274 M CA 1.953 57.238 55.300 -0.025 0.000 1.116 274 M CB -0.187 32.442 32.600 0.049 0.000 1.348 274 M HN 0.185 nan 8.290 nan 0.000 0.407 275 D N 0.197 120.592 120.400 -0.008 0.000 2.092 275 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 275 D C 1.901 178.109 176.300 -0.155 0.000 0.994 275 D CA 1.814 55.821 54.000 0.011 0.000 0.828 275 D CB -0.847 39.997 40.800 0.074 0.000 0.963 275 D HN 0.602 nan 8.370 nan 0.000 0.450 276 G N 0.885 109.406 108.800 -0.465 0.000 2.459 276 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 276 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 276 G C 1.856 176.473 174.900 -0.472 0.000 1.183 276 G CA 0.596 45.075 45.100 -1.035 0.000 0.776 276 G HN 0.251 nan 8.290 nan 0.000 0.552 277 L N 0.158 121.218 121.223 -0.272 0.000 1.997 277 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 277 L C 3.099 179.905 176.870 -0.106 0.000 1.074 277 L CA 1.196 55.944 54.840 -0.152 0.000 0.763 277 L CB -0.625 41.378 42.059 -0.093 0.000 0.890 277 L HN 0.143 nan 8.230 nan 0.000 0.434 278 V N -0.121 119.745 119.914 -0.079 0.000 2.287 278 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 278 V C 2.691 178.764 176.094 -0.035 0.000 1.053 278 V CA 1.842 64.121 62.300 -0.035 0.000 1.027 278 V CB -1.185 30.636 31.823 -0.004 0.000 0.646 278 V HN 0.532 nan 8.190 nan 0.000 0.447 279 A N 0.558 123.345 122.820 -0.055 0.000 2.076 279 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 279 A C 2.119 179.678 177.584 -0.041 0.000 1.160 279 A CA 1.676 53.701 52.037 -0.020 0.000 0.653 279 A CB -0.830 18.178 19.000 0.012 0.000 0.801 279 A HN 0.607 nan 8.150 nan 0.000 0.455 280 G N -1.862 106.890 108.800 -0.080 0.000 3.233 280 G HA2 0.394 4.354 3.960 -0.000 0.000 0.227 280 G HA3 0.394 4.354 3.960 -0.000 0.000 0.227 280 G C 1.018 175.898 174.900 -0.033 0.000 1.175 280 G CA 0.415 45.479 45.100 -0.061 0.000 0.781 280 G HN 1.546 nan 8.290 nan 0.000 0.542 281 G N -1.193 107.594 108.800 -0.023 0.000 2.198 281 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 281 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 281 G C 0.188 175.083 174.900 -0.009 0.000 1.042 281 G CA 0.117 45.211 45.100 -0.010 0.000 0.791 281 G HN 0.541 nan 8.290 nan 0.000 0.502 282 C N -0.249 119.042 119.300 -0.015 0.000 2.435 282 C HA 0.700 5.160 4.460 -0.000 0.000 0.333 282 C C 0.663 175.651 174.990 -0.003 0.000 1.202 282 C CA -0.826 58.187 59.018 -0.008 0.000 1.830 282 C CB 1.740 29.472 27.740 -0.015 0.000 2.326 282 C HN 0.643 nan 8.230 nan 0.000 0.507 283 E N 1.285 121.489 120.200 0.006 0.000 2.301 283 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 283 E C -1.329 175.276 176.600 0.008 0.000 1.030 283 E CA -0.147 56.258 56.400 0.008 0.000 0.852 283 E CB 0.871 30.581 29.700 0.016 0.000 1.060 283 E HN 0.509 nan 8.360 nan 0.000 0.401 284 V N 4.221 124.135 119.914 -0.000 0.000 2.789 284 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 284 V C -0.617 175.459 176.094 -0.030 0.000 1.073 284 V CA -1.003 61.297 62.300 -0.000 0.000 0.921 284 V CB 2.032 33.854 31.823 -0.003 0.000 1.009 284 V HN 0.593 nan 8.190 nan 0.000 0.426 285 K N 4.120 124.502 120.400 -0.030 0.000 2.450 285 K HA 0.527 4.847 4.320 -0.000 0.000 0.257 285 K C -1.400 175.072 176.600 -0.213 0.000 0.953 285 K CA -0.516 55.664 56.287 -0.179 0.000 0.844 285 K CB 2.342 34.803 32.500 -0.066 0.000 1.103 285 K HN 0.453 nan 8.250 nan 0.000 0.429 286 L N 4.554 125.582 121.223 -0.325 0.000 2.272 286 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 286 L C -1.374 175.327 176.870 -0.280 0.000 1.032 286 L CA -0.546 54.223 54.840 -0.117 0.000 0.810 286 L CB 0.289 42.337 42.059 -0.018 0.000 1.205 286 L HN 0.457 nan 8.230 nan 0.000 0.422 287 F N 4.350 124.374 119.950 0.122 0.000 2.496 287 F HA 0.334 4.861 4.527 -0.000 0.000 0.341 287 F C 0.373 176.089 175.800 -0.141 0.000 1.134 287 F CA -0.712 57.294 58.000 0.011 0.000 0.968 287 F CB 1.434 40.428 39.000 -0.011 0.000 1.205 287 F HN 0.341 nan 8.300 nan 0.000 0.436 288 K N 4.999 125.359 120.400 -0.067 0.000 2.262 288 K HA 0.269 4.589 4.320 -0.000 0.000 0.288 288 K C 0.961 177.430 176.600 -0.219 0.000 1.090 288 K CA -0.131 55.895 56.287 -0.435 0.000 0.918 288 K CB 0.372 32.685 32.500 -0.311 0.000 1.139 288 K HN 0.818 nan 8.250 nan 0.000 0.462 289 L N 2.386 123.465 121.223 -0.240 0.000 2.103 289 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 289 L C 2.172 178.973 176.870 -0.114 0.000 1.080 289 L CA 1.869 56.622 54.840 -0.145 0.000 0.764 289 L CB -0.690 41.278 42.059 -0.152 0.000 0.890 289 L HN 0.700 nan 8.230 nan 0.000 0.435 290 S N -0.685 114.936 115.700 -0.131 0.000 2.555 290 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 290 S C 1.083 175.646 174.600 -0.062 0.000 0.978 290 S CA 0.563 58.708 58.200 -0.092 0.000 0.934 290 S CB -0.131 63.010 63.200 -0.098 0.000 0.766 290 S HN 0.374 nan 8.310 nan 0.000 0.533 291 V N -2.639 117.243 119.914 -0.053 0.000 2.967 291 V HA 0.591 4.711 4.120 -0.000 0.000 0.364 291 V C -0.388 175.712 176.094 0.011 0.000 1.373 291 V CA -0.536 61.751 62.300 -0.021 0.000 1.193 291 V CB -0.229 31.581 31.823 -0.022 0.000 1.236 291 V HN 0.237 nan 8.190 nan 0.000 0.582 292 S N 0.652 116.358 115.700 0.010 0.000 2.549 292 S HA 0.575 5.045 4.470 -0.000 0.000 0.280 292 S C -1.249 173.347 174.600 -0.008 0.000 1.109 292 S CA -0.431 57.796 58.200 0.046 0.000 0.905 292 S CB 2.194 65.464 63.200 0.118 0.000 1.081 292 S HN 0.537 nan 8.310 nan 0.000 0.477 293 D N 1.100 121.500 120.400 -0.000 0.000 2.336 293 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 293 D C 1.215 177.435 176.300 -0.132 0.000 1.213 293 D CA -0.235 53.757 54.000 -0.014 0.000 0.870 293 D CB 0.585 41.434 40.800 0.081 0.000 1.076 293 D HN 0.495 nan 8.370 nan 0.000 0.483 294 R N 3.605 124.026 120.500 -0.132 0.000 2.117 294 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 294 R C 1.090 177.248 176.300 -0.238 0.000 1.143 294 R CA 1.450 57.437 56.100 -0.187 0.000 0.968 294 R CB 0.031 30.251 30.300 -0.134 0.000 0.863 294 R HN 0.489 nan 8.270 nan 0.000 0.444 295 N N 0.719 119.271 118.700 -0.248 0.000 2.142 295 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 295 N C 1.090 176.412 175.510 -0.314 0.000 1.023 295 N CA 1.427 54.262 53.050 -0.359 0.000 0.852 295 N CB -0.337 37.803 38.487 -0.579 0.000 0.998 295 N HN 0.331 nan 8.380 nan 0.000 0.424 296 D N 0.776 121.036 120.400 -0.233 0.000 2.219 296 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 296 D C 2.034 178.161 176.300 -0.287 0.000 0.970 296 D CA 0.366 54.272 54.000 -0.157 0.000 0.851 296 D CB 0.101 40.899 40.800 -0.003 0.000 0.943 296 D HN 0.024 nan 8.370 nan 0.000 0.488 297 V N 1.103 120.732 119.914 -0.475 0.000 2.244 297 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 297 V C 2.468 178.315 176.094 -0.411 0.000 1.042 297 V CA 1.068 62.909 62.300 -0.766 0.000 1.006 297 V CB -0.284 31.107 31.823 -0.719 0.000 0.641 297 V HN 0.058 nan 8.190 nan 0.000 0.446 298 I N 0.154 120.549 120.570 -0.291 0.000 2.194 298 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 298 I C 2.451 178.467 176.117 -0.169 0.000 1.093 298 I CA 1.799 62.978 61.300 -0.201 0.000 1.355 298 I CB -0.585 37.305 38.000 -0.183 0.000 1.046 298 I HN 0.269 nan 8.210 nan 0.000 0.413 299 K N 0.429 120.723 120.400 -0.177 0.000 2.113 299 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 299 K C 1.956 178.491 176.600 -0.109 0.000 1.047 299 K CA 1.556 57.756 56.287 -0.145 0.000 0.928 299 K CB -0.010 32.422 32.500 -0.115 0.000 0.716 299 K HN 0.236 nan 8.250 nan 0.000 0.446 300 E N 0.613 120.772 120.200 -0.068 0.000 2.150 300 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 300 E C 2.013 178.617 176.600 0.007 0.000 0.985 300 E CA 0.894 57.308 56.400 0.023 0.000 0.814 300 E CB -0.079 29.725 29.700 0.172 0.000 0.752 300 E HN 0.479 nan 8.360 nan 0.000 0.466 301 I N 0.686 121.233 120.570 -0.038 0.000 2.315 301 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 301 I C 2.421 178.516 176.117 -0.036 0.000 1.117 301 I CA 0.258 61.541 61.300 -0.027 0.000 1.404 301 I CB -0.215 37.754 38.000 -0.051 0.000 1.071 301 I HN 0.090 nan 8.210 nan 0.000 0.419 302 L N 1.086 122.263 121.223 -0.076 0.000 1.991 302 L HA -0.339 4.001 4.340 -0.000 0.000 0.221 302 L C 2.155 178.995 176.870 -0.050 0.000 1.079 302 L CA 2.196 56.981 54.840 -0.091 0.000 0.778 302 L CB -0.842 41.085 42.059 -0.221 0.000 0.893 302 L HN 0.239 nan 8.230 nan 0.000 0.437 303 D N -0.316 120.055 120.400 -0.049 0.000 2.144 303 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 303 D C 0.918 177.238 176.300 0.034 0.000 0.978 303 D CA 0.883 54.894 54.000 0.019 0.000 0.833 303 D CB -0.088 40.730 40.800 0.030 0.000 0.961 303 D HN 0.491 nan 8.370 nan 0.000 0.470 304 A N 0.235 123.071 122.820 0.026 0.000 2.466 304 A HA 0.162 4.482 4.320 -0.000 0.000 0.238 304 A C 1.147 178.748 177.584 0.029 0.000 1.074 304 A CA 0.024 52.081 52.037 0.034 0.000 0.774 304 A CB 0.371 19.397 19.000 0.043 0.000 1.015 304 A HN 0.192 nan 8.150 nan 0.000 0.498 305 R N 0.423 120.941 120.500 0.029 0.000 2.335 305 R HA 0.344 4.684 4.340 -0.000 0.000 0.210 305 R C 0.190 176.504 176.300 0.023 0.000 0.892 305 R CA 0.769 56.884 56.100 0.024 0.000 1.048 305 R CB 0.474 30.787 30.300 0.022 0.000 1.067 305 R HN 0.716 nan 8.270 nan 0.000 0.524 306 A N 0.857 123.695 122.820 0.029 0.000 2.393 306 A HA 0.613 4.933 4.320 -0.000 0.000 0.306 306 A C -0.990 176.622 177.584 0.047 0.000 1.050 306 A CA -0.516 51.541 52.037 0.033 0.000 0.724 306 A CB 1.948 20.964 19.000 0.028 0.000 1.248 306 A HN -0.031 nan 8.150 nan 0.000 0.424 307 V N 3.933 123.877 119.914 0.050 0.000 2.409 307 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 307 V C -0.700 175.448 176.094 0.089 0.000 1.017 307 V CA -0.343 61.995 62.300 0.063 0.000 0.841 307 V CB 1.260 33.104 31.823 0.035 0.000 1.003 307 V HN 0.753 nan 8.190 nan 0.000 0.426 308 L N 5.591 126.899 121.223 0.142 0.000 2.313 308 L HA 0.715 5.055 4.340 -0.000 0.000 0.283 308 L C -0.657 176.354 176.870 0.235 0.000 1.013 308 L CA -0.666 54.314 54.840 0.234 0.000 0.816 308 L CB 1.872 44.115 42.059 0.307 0.000 1.236 308 L HN 0.332 nan 8.230 nan 0.000 0.419 309 V N 1.990 121.968 119.914 0.107 0.000 2.483 309 V HA 0.764 4.884 4.120 -0.000 0.000 0.297 309 V C 0.332 176.099 176.094 -0.545 0.000 1.027 309 V CA -0.439 61.801 62.300 -0.100 0.000 0.855 309 V CB 1.954 33.731 31.823 -0.078 0.000 0.995 309 V HN 0.937 nan 8.190 nan 0.000 0.424 310 G N 2.102 110.385 108.800 -0.861 0.000 2.533 310 G HA2 0.766 4.726 3.960 -0.000 0.000 0.304 310 G HA3 0.766 4.726 3.960 -0.000 0.000 0.304 310 G C -1.017 173.614 174.900 -0.449 0.000 1.263 310 G CA -0.602 43.705 45.100 -1.321 0.000 0.964 310 G HN 0.865 nan 8.290 nan 0.000 0.479 311 S N 0.523 116.043 115.700 -0.301 0.000 2.558 311 S HA 0.727 5.197 4.470 -0.000 0.000 0.277 311 S C -3.078 171.490 174.600 -0.054 0.000 1.143 311 S CA -0.711 57.423 58.200 -0.110 0.000 0.865 311 S CB 2.159 65.293 63.200 -0.110 0.000 1.102 311 S HN 0.352 nan 8.310 nan 0.000 0.454 312 P HA 0.389 nan 4.420 nan 0.000 0.282 312 P C -0.894 176.384 177.300 -0.036 0.000 1.287 312 P CA -0.312 62.792 63.100 0.008 0.000 0.792 312 P CB 0.572 32.291 31.700 0.032 0.000 1.163 313 T N -1.074 113.442 114.554 -0.064 0.000 2.792 313 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 313 T C -0.702 173.912 174.700 -0.144 0.000 0.990 313 T CA -0.783 61.248 62.100 -0.114 0.000 0.960 313 T CB -0.161 68.613 68.868 -0.157 0.000 0.939 313 T HN 0.355 nan 8.240 nan 0.000 0.439 314 I N 4.222 124.730 120.570 -0.103 0.000 2.509 314 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 314 I C -0.263 175.818 176.117 -0.059 0.000 1.020 314 I CA -0.657 60.600 61.300 -0.071 0.000 1.088 314 I CB 1.133 39.119 38.000 -0.022 0.000 1.267 314 I HN 0.870 nan 8.210 nan 0.000 0.430 315 N N 6.624 125.307 118.700 -0.028 0.000 2.716 315 N HA -0.249 4.491 4.740 -0.000 0.000 0.250 315 N C 0.002 175.497 175.510 -0.025 0.000 1.033 315 N CA 1.222 54.278 53.050 0.010 0.000 0.727 315 N CB -1.133 37.369 38.487 0.026 0.000 0.950 315 N HN 0.864 nan 8.380 nan 0.000 0.541 316 N N -1.786 116.864 118.700 -0.084 0.000 2.778 316 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 316 N C -0.208 175.252 175.510 -0.082 0.000 1.069 316 N CA 1.717 54.710 53.050 -0.094 0.000 0.831 316 N CB -0.525 37.936 38.487 -0.043 0.000 1.142 316 N HN 0.654 nan 8.380 nan 0.000 0.573 317 D N -0.066 120.290 120.400 -0.075 0.000 2.723 317 D HA 0.570 5.210 4.640 -0.000 0.000 0.247 317 D C 0.289 176.545 176.300 -0.072 0.000 1.134 317 D CA -0.488 53.474 54.000 -0.064 0.000 1.099 317 D CB 1.655 42.428 40.800 -0.045 0.000 1.287 317 D HN 0.064 nan 8.370 nan 0.000 0.634 318 I N -1.182 119.349 120.570 -0.064 0.000 2.924 318 I HA 0.410 4.580 4.170 -0.000 0.000 0.316 318 I C -0.384 175.698 176.117 -0.059 0.000 1.014 318 I CA -0.928 60.332 61.300 -0.068 0.000 1.106 318 I CB 1.055 39.012 38.000 -0.071 0.000 1.311 318 I HN 0.100 nan 8.210 nan 0.000 0.502 319 L N 4.098 125.285 121.223 -0.062 0.000 2.418 319 L HA 0.284 4.624 4.340 -0.000 0.000 0.274 319 L C -1.699 175.135 176.870 -0.059 0.000 1.135 319 L CA -1.562 53.244 54.840 -0.058 0.000 0.870 319 L CB 0.183 42.205 42.059 -0.062 0.000 1.154 319 L HN 0.461 nan 8.230 nan 0.000 0.462 320 P HA -0.187 nan 4.420 nan 0.000 0.219 320 P C 1.442 178.707 177.300 -0.058 0.000 1.144 320 P CA 0.947 64.017 63.100 -0.050 0.000 0.806 320 P CB 0.145 31.820 31.700 -0.042 0.000 0.771 321 V N -1.618 118.257 119.914 -0.066 0.000 2.970 321 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 321 V C 2.069 178.114 176.094 -0.083 0.000 1.100 321 V CA 1.355 63.610 62.300 -0.075 0.000 1.122 321 V CB -0.896 30.876 31.823 -0.085 0.000 0.721 321 V HN 0.024 nan 8.190 nan 0.000 0.483 322 V N -0.693 119.173 119.914 -0.081 0.000 3.506 322 V HA -0.032 4.088 4.120 -0.000 0.000 0.263 322 V C 2.320 178.368 176.094 -0.077 0.000 1.203 322 V CA 1.138 63.387 62.300 -0.085 0.000 1.133 322 V CB 0.181 31.950 31.823 -0.090 0.000 0.802 322 V HN 0.520 nan 8.190 nan 0.000 0.459 323 S N 1.115 116.774 115.700 -0.068 0.000 2.353 323 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 323 S C -0.083 174.480 174.600 -0.062 0.000 1.035 323 S CA 1.989 60.152 58.200 -0.061 0.000 1.025 323 S CB -1.310 61.858 63.200 -0.053 0.000 0.902 323 S HN 0.476 nan 8.310 nan 0.000 0.440 324 P HA -0.135 nan 4.420 nan 0.000 0.215 324 P C 1.705 178.960 177.300 -0.074 0.000 1.163 324 P CA 0.910 63.971 63.100 -0.065 0.000 0.894 324 P CB -0.135 31.525 31.700 -0.066 0.000 0.791 325 L N -1.189 119.984 121.223 -0.084 0.000 2.013 325 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 325 L C 2.278 179.101 176.870 -0.080 0.000 1.073 325 L CA 1.808 56.592 54.840 -0.092 0.000 0.753 325 L CB -0.743 41.258 42.059 -0.097 0.000 0.890 325 L HN -0.008 nan 8.230 nan 0.000 0.432 326 L N -0.686 120.494 121.223 -0.071 0.000 2.005 326 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 326 L C 2.016 178.850 176.870 -0.059 0.000 1.072 326 L CA 1.339 56.141 54.840 -0.063 0.000 0.744 326 L CB -0.691 41.332 42.059 -0.061 0.000 0.895 326 L HN 0.251 nan 8.230 nan 0.000 0.433 327 D N -0.613 119.753 120.400 -0.057 0.000 2.392 327 D HA -0.147 4.493 4.640 -0.000 0.000 0.228 327 D C 1.356 177.621 176.300 -0.057 0.000 1.003 327 D CA 0.871 54.840 54.000 -0.053 0.000 0.917 327 D CB 0.095 40.866 40.800 -0.047 0.000 0.890 327 D HN 0.349 nan 8.370 nan 0.000 0.532 328 D N -0.484 119.877 120.400 -0.066 0.000 2.338 328 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 328 D C 2.186 178.437 176.300 -0.082 0.000 0.967 328 D CA 0.194 54.150 54.000 -0.074 0.000 0.896 328 D CB 0.262 41.013 40.800 -0.082 0.000 1.028 328 D HN 0.036 nan 8.370 nan 0.000 0.493 329 L N -0.152 121.024 121.223 -0.078 0.000 2.093 329 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 329 L C 2.449 179.276 176.870 -0.071 0.000 1.085 329 L CA 0.452 55.246 54.840 -0.077 0.000 0.755 329 L CB -0.273 41.747 42.059 -0.065 0.000 0.904 329 L HN 0.006 nan 8.230 nan 0.000 0.435 330 V N 0.289 120.166 119.914 -0.062 0.000 2.255 330 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 330 V C 2.560 178.616 176.094 -0.064 0.000 1.051 330 V CA 2.266 64.532 62.300 -0.055 0.000 1.018 330 V CB -1.150 30.644 31.823 -0.048 0.000 0.641 330 V HN 0.591 nan 8.190 nan 0.000 0.445 331 G N -0.920 107.837 108.800 -0.071 0.000 2.408 331 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 331 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 331 G C 1.472 176.297 174.900 -0.125 0.000 1.150 331 G CA 0.532 45.583 45.100 -0.081 0.000 0.776 331 G HN 0.485 nan 8.290 nan 0.000 0.542 332 L N -0.437 120.706 121.223 -0.135 0.000 2.552 332 L HA 0.170 4.510 4.340 -0.000 0.000 0.227 332 L C 0.786 177.551 176.870 -0.175 0.000 1.146 332 L CA -0.195 54.533 54.840 -0.186 0.000 0.858 332 L CB -0.144 41.817 42.059 -0.162 0.000 0.969 332 L HN 0.169 nan 8.230 nan 0.000 0.451 333 R N -0.193 120.234 120.500 -0.123 0.000 2.884 333 R HA -0.163 4.177 4.340 -0.000 0.000 0.251 333 R C -2.214 174.038 176.300 -0.079 0.000 0.870 333 R CA -0.497 55.547 56.100 -0.092 0.000 0.647 333 R CB -1.605 28.640 30.300 -0.091 0.000 1.415 333 R HN 0.185 nan 8.270 nan 0.000 0.513 334 P HA -0.056 nan 4.420 nan 0.000 0.269 334 P C -0.350 176.938 177.300 -0.020 0.000 1.211 334 P CA 0.178 63.254 63.100 -0.040 0.000 0.781 334 P CB 0.575 32.255 31.700 -0.033 0.000 0.877 335 K N 2.579 122.980 120.400 0.001 0.000 2.358 335 K HA 0.285 4.605 4.320 -0.000 0.000 0.260 335 K C -0.420 176.191 176.600 0.019 0.000 0.956 335 K CA -0.554 55.742 56.287 0.014 0.000 0.834 335 K CB 0.172 32.691 32.500 0.032 0.000 1.102 335 K HN 0.442 nan 8.250 nan 0.000 0.431 336 N N 3.146 121.856 118.700 0.015 0.000 2.726 336 N HA -0.141 4.599 4.740 -0.000 0.000 0.253 336 N C -1.801 173.718 175.510 0.015 0.000 1.059 336 N CA 0.863 53.923 53.050 0.016 0.000 0.701 336 N CB -0.320 38.180 38.487 0.022 0.000 0.899 336 N HN 0.562 nan 8.380 nan 0.000 0.548 337 K N 0.382 120.788 120.400 0.011 0.000 2.324 337 K HA 0.554 4.874 4.320 -0.000 0.000 0.253 337 K C -0.440 176.167 176.600 0.012 0.000 0.932 337 K CA -0.826 55.468 56.287 0.011 0.000 0.799 337 K CB 2.169 34.673 32.500 0.007 0.000 1.154 337 K HN 0.033 nan 8.250 nan 0.000 0.425 338 V N 1.185 121.108 119.914 0.015 0.000 2.532 338 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 338 V C 0.656 176.763 176.094 0.023 0.000 1.041 338 V CA -0.500 61.809 62.300 0.016 0.000 0.926 338 V CB 1.682 33.514 31.823 0.014 0.000 0.992 338 V HN 0.952 nan 8.190 nan 0.000 0.457 339 G N 2.510 111.326 108.800 0.025 0.000 2.766 339 G HA2 0.780 4.740 3.960 -0.000 0.000 0.288 339 G HA3 0.780 4.740 3.960 -0.000 0.000 0.288 339 G C -2.005 172.926 174.900 0.051 0.000 1.408 339 G CA -0.632 44.491 45.100 0.039 0.000 0.852 339 G HN 0.685 nan 8.290 nan 0.000 0.487 340 L N -0.651 120.621 121.223 0.081 0.000 2.591 340 L HA 0.823 5.163 4.340 -0.000 0.000 0.257 340 L C -0.596 176.376 176.870 0.170 0.000 0.935 340 L CA -0.407 54.502 54.840 0.115 0.000 0.873 340 L CB 1.770 43.902 42.059 0.122 0.000 1.397 340 L HN 1.226 nan 8.230 nan 0.000 0.414 341 A N 3.034 125.948 122.820 0.157 0.000 2.354 341 A HA 1.001 5.321 4.320 -0.000 0.000 0.321 341 A C -1.194 176.538 177.584 0.248 0.000 1.125 341 A CA -0.204 51.896 52.037 0.105 0.000 0.799 341 A CB 1.136 20.143 19.000 0.012 0.000 1.293 341 A HN 1.189 nan 8.150 nan 0.000 0.452 342 F N -1.717 118.246 119.950 0.022 0.000 2.926 342 F HA 0.858 5.385 4.527 -0.000 0.000 0.321 342 F C -0.025 175.797 175.800 0.037 0.000 1.168 342 F CA -0.282 57.734 58.000 0.026 0.000 0.890 342 F CB 0.736 39.748 39.000 0.020 0.000 1.357 342 F HN 1.701 nan 8.300 nan 0.000 0.468 343 G N -0.241 108.740 108.800 0.302 0.000 2.356 343 G HA2 0.632 4.592 3.960 -0.000 0.000 0.300 343 G HA3 0.632 4.592 3.960 -0.000 0.000 0.300 343 G C -2.258 172.751 174.900 0.182 0.000 1.331 343 G CA -0.158 45.044 45.100 0.171 0.000 0.905 343 G HN 1.763 nan 8.290 nan 0.000 0.587 344 A N -0.968 121.929 122.820 0.129 0.000 2.387 344 A HA 1.098 5.418 4.320 -0.000 0.000 0.303 344 A C -0.824 176.800 177.584 0.066 0.000 1.145 344 A CA -0.318 51.759 52.037 0.066 0.000 0.801 344 A CB 1.472 20.482 19.000 0.015 0.000 1.342 344 A HN 2.209 nan 8.150 nan 0.000 0.440 345 Y N -3.508 116.672 120.300 -0.200 0.000 2.638 345 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 345 Y C 0.640 176.138 175.900 -0.670 0.000 1.155 345 Y CA -0.494 57.373 58.100 -0.389 0.000 1.046 345 Y CB 1.141 39.378 38.460 -0.371 0.000 1.303 345 Y HN 0.678 nan 8.280 nan 0.000 0.460 346 G N -0.694 107.588 108.800 -0.863 0.000 2.656 346 G HA2 0.230 4.190 3.960 -0.000 0.000 0.211 346 G HA3 0.230 4.190 3.960 -0.000 0.000 0.211 346 G C 0.101 174.653 174.900 -0.581 0.000 1.137 346 G CA 0.540 44.670 45.100 -1.616 0.000 0.802 346 G HN 1.019 nan 8.290 nan 0.000 0.527 347 W N -2.535 118.612 121.300 -0.256 0.000 5.084 347 W HA 0.344 5.004 4.660 0.000 0.000 0.162 347 W C 1.906 178.454 176.519 0.049 0.000 3.346 347 W CA 0.615 57.936 57.345 -0.040 0.000 1.743 347 W CB -0.273 29.180 29.460 -0.012 0.000 1.473 347 W HN -0.026 nan 8.180 nan 0.000 0.885 348 G N 1.019 109.786 108.800 -0.055 0.000 2.425 348 G HA2 0.350 4.310 3.960 -0.000 0.000 0.213 348 G HA3 0.350 4.310 3.960 -0.000 0.000 0.213 348 G C 1.047 175.768 174.900 -0.298 0.000 1.201 348 G CA 2.075 47.136 45.100 -0.066 0.000 0.799 348 G HN 1.305 nan 8.290 nan 0.000 0.534 349 G N -1.971 106.582 108.800 -0.411 0.000 2.627 349 G HA2 0.416 4.376 3.960 -0.000 0.000 0.214 349 G HA3 0.416 4.376 3.960 -0.000 0.000 0.214 349 G C 0.696 175.425 174.900 -0.285 0.000 1.331 349 G CA 0.576 45.419 45.100 -0.428 0.000 0.891 349 G HN 1.914 nan 8.290 nan 0.000 0.539 350 G N -3.020 105.636 108.800 -0.240 0.000 2.370 350 G HA2 0.374 4.334 3.960 -0.000 0.000 0.174 350 G HA3 0.374 4.334 3.960 -0.000 0.000 0.174 350 G C 1.165 175.990 174.900 -0.125 0.000 1.002 350 G CA 1.283 46.287 45.100 -0.160 0.000 0.730 350 G HN 2.293 nan 8.290 nan 0.000 0.497 351 A N -0.078 122.665 122.820 -0.129 0.000 1.997 351 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 351 A C 1.963 179.494 177.584 -0.089 0.000 1.178 351 A CA 2.103 54.081 52.037 -0.099 0.000 0.698 351 A CB -0.130 18.814 19.000 -0.092 0.000 0.842 351 A HN 0.457 nan 8.150 nan 0.000 0.458 352 Q N 1.212 120.957 119.800 -0.092 0.000 2.170 352 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 352 Q C 1.891 177.853 176.000 -0.063 0.000 0.976 352 Q CA 2.251 58.012 55.803 -0.069 0.000 0.858 352 Q CB -0.353 28.346 28.738 -0.064 0.000 0.907 352 Q HN 0.789 nan 8.270 nan 0.000 0.433 353 K N -0.641 119.714 120.400 -0.075 0.000 2.031 353 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 353 K C 1.961 178.529 176.600 -0.053 0.000 1.049 353 K CA 1.516 57.767 56.287 -0.060 0.000 0.939 353 K CB -0.479 31.982 32.500 -0.065 0.000 0.717 353 K HN 0.211 nan 8.250 nan 0.000 0.438 354 I N 1.692 122.226 120.570 -0.060 0.000 2.226 354 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 354 I C 2.504 178.588 176.117 -0.055 0.000 1.100 354 I CA 1.162 62.429 61.300 -0.055 0.000 1.374 354 I CB -0.331 37.634 38.000 -0.059 0.000 1.057 354 I HN 0.174 nan 8.210 nan 0.000 0.413 355 L N 0.368 121.553 121.223 -0.062 0.000 2.012 355 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 355 L C 2.503 179.346 176.870 -0.046 0.000 1.073 355 L CA 1.777 56.578 54.840 -0.064 0.000 0.748 355 L CB -0.623 41.387 42.059 -0.081 0.000 0.891 355 L HN 0.292 nan 8.230 nan 0.000 0.431 356 E N -0.216 119.962 120.200 -0.037 0.000 2.150 356 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 356 E C 1.993 178.578 176.600 -0.025 0.000 0.985 356 E CA 1.211 57.597 56.400 -0.024 0.000 0.814 356 E CB 0.042 29.731 29.700 -0.018 0.000 0.752 356 E HN 0.623 nan 8.360 nan 0.000 0.466 357 E N 1.163 121.345 120.200 -0.030 0.000 2.028 357 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 357 E C 2.085 178.668 176.600 -0.029 0.000 0.988 357 E CA 0.698 57.081 56.400 -0.028 0.000 0.799 357 E CB -0.149 29.532 29.700 -0.031 0.000 0.755 357 E HN 0.015 nan 8.360 nan 0.000 0.447 358 R N 0.605 121.085 120.500 -0.034 0.000 2.081 358 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 358 R C 2.596 178.876 176.300 -0.033 0.000 1.131 358 R CA 1.133 57.211 56.100 -0.036 0.000 0.960 358 R CB -0.672 29.603 30.300 -0.043 0.000 0.856 358 R HN 0.335 nan 8.270 nan 0.000 0.436 359 L N 0.709 121.914 121.223 -0.030 0.000 2.083 359 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 359 L C 2.349 179.208 176.870 -0.018 0.000 1.083 359 L CA 1.529 56.356 54.840 -0.023 0.000 0.752 359 L CB -0.226 41.824 42.059 -0.015 0.000 0.899 359 L HN 0.113 nan 8.230 nan 0.000 0.433 360 K N -0.287 120.102 120.400 -0.017 0.000 2.031 360 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 360 K C 2.157 178.747 176.600 -0.017 0.000 1.049 360 K CA 1.215 57.493 56.287 -0.014 0.000 0.939 360 K CB -0.324 32.168 32.500 -0.013 0.000 0.717 360 K HN 0.246 nan 8.250 nan 0.000 0.438 361 A N 1.054 123.861 122.820 -0.021 0.000 1.986 361 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 361 A C 2.146 179.714 177.584 -0.027 0.000 1.171 361 A CA 2.004 54.027 52.037 -0.023 0.000 0.640 361 A CB -0.733 18.251 19.000 -0.027 0.000 0.811 361 A HN 0.339 nan 8.150 nan 0.000 0.451 362 A N -1.941 120.862 122.820 -0.029 0.000 2.238 362 A HA 0.295 4.615 4.320 -0.000 0.000 0.208 362 A C 0.850 178.418 177.584 -0.027 0.000 1.177 362 A CA 0.757 52.774 52.037 -0.034 0.000 0.804 362 A CB -0.099 18.879 19.000 -0.038 0.000 0.823 362 A HN 0.312 nan 8.150 nan 0.000 0.482 363 K N -1.183 119.205 120.400 -0.020 0.000 3.167 363 K HA -0.155 4.165 4.320 -0.000 0.000 0.272 363 K C -0.483 176.111 176.600 -0.009 0.000 1.137 363 K CA 0.770 57.049 56.287 -0.013 0.000 0.800 363 K CB -2.585 29.907 32.500 -0.014 0.000 1.253 363 K HN 0.617 nan 8.250 nan 0.000 0.497 364 I N 1.158 121.723 120.570 -0.009 0.000 2.331 364 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 364 I C 0.986 177.103 176.117 0.001 0.000 0.998 364 I CA -0.484 60.814 61.300 -0.003 0.000 1.267 364 I CB 1.325 39.324 38.000 -0.003 0.000 1.386 364 I HN 0.040 nan 8.210 nan 0.000 0.476 365 E N 7.386 127.588 120.200 0.005 0.000 2.180 365 E HA 0.242 4.592 4.350 -0.000 0.000 0.283 365 E C -0.873 175.734 176.600 0.010 0.000 1.061 365 E CA -0.610 55.793 56.400 0.006 0.000 0.861 365 E CB 0.811 30.515 29.700 0.006 0.000 1.056 365 E HN 0.507 nan 8.360 nan 0.000 0.407 366 L N 6.280 127.509 121.223 0.010 0.000 2.433 366 L HA 0.032 4.372 4.340 -0.000 0.000 0.275 366 L C 1.594 178.473 176.870 0.015 0.000 1.128 366 L CA -0.309 54.541 54.840 0.016 0.000 0.875 366 L CB 0.317 42.385 42.059 0.014 0.000 1.171 366 L HN 0.717 nan 8.230 nan 0.000 0.463 367 I N 3.579 124.159 120.570 0.018 0.000 2.700 367 I HA -0.082 4.088 4.170 -0.000 0.000 0.261 367 I C 0.887 177.011 176.117 0.012 0.000 1.219 367 I CA 0.781 62.089 61.300 0.013 0.000 1.463 367 I CB -0.038 37.969 38.000 0.011 0.000 1.092 367 I HN 0.674 nan 8.210 nan 0.000 0.452 368 A N -0.474 122.356 122.820 0.017 0.000 2.562 368 A HA 0.382 4.702 4.320 -0.000 0.000 0.297 368 A C 0.633 178.229 177.584 0.020 0.000 1.100 368 A CA -0.353 51.694 52.037 0.017 0.000 0.914 368 A CB 0.133 19.143 19.000 0.017 0.000 1.490 368 A HN 0.124 nan 8.150 nan 0.000 0.391 369 E N 2.320 122.528 120.200 0.014 0.000 2.020 369 E HA -0.127 4.223 4.350 -0.000 0.000 0.229 369 E C -1.683 174.925 176.600 0.013 0.000 1.022 369 E CA 2.182 58.588 56.400 0.010 0.000 0.903 369 E CB -0.806 28.897 29.700 0.004 0.000 0.812 369 E HN 0.516 nan 8.360 nan 0.000 0.529 370 P HA 0.125 nan 4.420 nan 0.000 0.259 370 P C -0.590 176.726 177.300 0.027 0.000 1.211 370 P CA 0.701 63.807 63.100 0.010 0.000 0.810 370 P CB 1.027 32.730 31.700 0.005 0.000 0.815 371 G N 4.989 113.814 108.800 0.041 0.000 2.562 371 G HA2 0.351 4.311 3.960 -0.000 0.000 0.275 371 G HA3 0.351 4.311 3.960 -0.000 0.000 0.275 371 G C -2.500 172.454 174.900 0.089 0.000 1.196 371 G CA -1.621 43.523 45.100 0.073 0.000 0.908 371 G HN 0.247 nan 8.290 nan 0.000 0.524 372 P HA 0.131 nan 4.420 nan 0.000 0.259 372 P C 0.190 177.582 177.300 0.154 0.000 1.211 372 P CA 0.368 63.529 63.100 0.101 0.000 0.810 372 P CB 0.261 31.993 31.700 0.052 0.000 0.815 373 T N 0.335 114.980 114.554 0.152 0.000 2.942 373 T HA 0.738 5.088 4.350 -0.000 0.000 0.289 373 T C -0.546 174.266 174.700 0.187 0.000 1.044 373 T CA -0.855 61.384 62.100 0.231 0.000 1.023 373 T CB 1.322 70.386 68.868 0.327 0.000 1.123 373 T HN 0.022 nan 8.240 nan 0.000 0.512 374 V N 1.187 121.167 119.914 0.111 0.000 2.888 374 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 374 V C -0.863 174.904 176.094 -0.544 0.000 1.114 374 V CA -0.903 61.340 62.300 -0.095 0.000 0.940 374 V CB 2.165 33.975 31.823 -0.022 0.000 1.021 374 V HN 1.049 nan 8.190 nan 0.000 0.426 375 Q N 2.778 122.224 119.800 -0.589 0.000 2.331 375 Q HA 0.308 4.648 4.340 -0.000 0.000 0.257 375 Q C -0.056 175.766 176.000 -0.297 0.000 0.957 375 Q CA 0.042 55.304 55.803 -0.901 0.000 0.923 375 Q CB 0.730 29.069 28.738 -0.665 0.000 1.212 375 Q HN 0.788 nan 8.270 nan 0.000 0.443 376 W N 1.474 122.635 121.300 -0.232 0.000 1.673 376 W HA -0.406 4.254 4.660 -0.000 0.000 0.287 376 W C -0.244 176.250 176.519 -0.041 0.000 1.857 376 W CA 0.701 58.000 57.345 -0.076 0.000 2.204 376 W CB -1.253 28.181 29.460 -0.044 0.000 0.958 376 W HN 0.448 nan 8.180 nan 0.000 0.446 377 V N 0.798 120.855 119.914 0.239 0.000 2.823 377 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 377 V C -2.248 173.890 176.094 0.073 0.000 1.072 377 V CA -1.739 60.640 62.300 0.132 0.000 0.937 377 V CB 1.691 33.577 31.823 0.105 0.000 1.013 377 V HN -0.248 nan 8.190 nan 0.000 0.430 378 P HA 0.387 nan 4.420 nan 0.000 0.276 378 P C -0.346 176.970 177.300 0.026 0.000 1.235 378 P CA -0.211 62.907 63.100 0.031 0.000 0.772 378 P CB 0.601 32.317 31.700 0.026 0.000 0.871 379 R N 1.506 122.018 120.500 0.020 0.000 2.584 379 R HA 0.354 4.694 4.340 -0.000 0.000 0.253 379 R C 2.030 178.332 176.300 0.004 0.000 1.251 379 R CA -0.269 55.840 56.100 0.016 0.000 1.129 379 R CB -0.342 29.969 30.300 0.018 0.000 1.239 379 R HN 0.492 nan 8.270 nan 0.000 0.595 380 G N 0.443 109.243 108.800 -0.000 0.000 2.459 380 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 380 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 380 G C 0.950 175.841 174.900 -0.015 0.000 1.183 380 G CA 0.598 45.691 45.100 -0.011 0.000 0.776 380 G HN 0.437 nan 8.290 nan 0.000 0.552 381 E N 0.844 121.040 120.200 -0.007 0.000 2.358 381 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 381 E C 2.023 178.623 176.600 -0.000 0.000 1.010 381 E CA 0.253 56.649 56.400 -0.006 0.000 0.856 381 E CB -0.136 29.564 29.700 0.000 0.000 0.795 381 E HN 0.378 nan 8.360 nan 0.000 0.504 382 D N 0.776 121.178 120.400 0.003 0.000 2.084 382 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 382 D C 2.120 178.417 176.300 -0.004 0.000 0.990 382 D CA 0.817 54.820 54.000 0.006 0.000 0.826 382 D CB -0.108 40.698 40.800 0.010 0.000 0.971 382 D HN 0.208 nan 8.370 nan 0.000 0.453 383 L N 0.518 121.734 121.223 -0.012 0.000 2.141 383 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 383 L C 2.544 179.411 176.870 -0.004 0.000 1.094 383 L CA 0.705 55.531 54.840 -0.023 0.000 0.763 383 L CB -0.348 41.688 42.059 -0.038 0.000 0.908 383 L HN 0.014 nan 8.230 nan 0.000 0.437 384 Q N 0.930 120.724 119.800 -0.009 0.000 2.079 384 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 384 Q C 2.247 178.282 176.000 0.058 0.000 0.974 384 Q CA 1.607 57.411 55.803 0.002 0.000 0.840 384 Q CB -0.201 28.517 28.738 -0.033 0.000 0.898 384 Q HN 0.256 nan 8.270 nan 0.000 0.430 385 R N -1.014 119.504 120.500 0.029 0.000 2.096 385 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 385 R C 2.085 178.397 176.300 0.019 0.000 1.127 385 R CA 1.525 57.642 56.100 0.028 0.000 0.968 385 R CB -0.511 29.799 30.300 0.016 0.000 0.861 385 R HN 0.429 nan 8.270 nan 0.000 0.440 386 C N -0.325 118.975 119.300 -0.001 0.000 2.453 386 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 386 C C 2.389 177.356 174.990 -0.038 0.000 1.262 386 C CA 0.573 59.557 59.018 -0.057 0.000 1.718 386 C CB -1.093 26.583 27.740 -0.107 0.000 2.031 386 C HN 0.600 nan 8.230 nan 0.000 0.480 387 Y N 2.192 122.431 120.300 -0.102 0.000 2.128 387 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 387 Y C 2.461 178.321 175.900 -0.067 0.000 1.154 387 Y CA 2.013 60.058 58.100 -0.092 0.000 1.149 387 Y CB -0.330 38.078 38.460 -0.086 0.000 0.976 387 Y HN 0.258 nan 8.280 nan 0.000 0.505 388 E N 0.600 120.899 120.200 0.164 0.000 2.097 388 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 388 E C 2.353 178.924 176.600 -0.048 0.000 1.000 388 E CA 1.501 57.948 56.400 0.079 0.000 0.804 388 E CB -0.616 29.139 29.700 0.091 0.000 0.740 388 E HN 0.583 nan 8.360 nan 0.000 0.454 389 L N -0.088 121.100 121.223 -0.058 0.000 2.056 389 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 389 L C 2.415 179.219 176.870 -0.111 0.000 1.078 389 L CA 1.357 56.155 54.840 -0.070 0.000 0.749 389 L CB -0.632 41.390 42.059 -0.061 0.000 0.901 389 L HN 0.206 nan 8.230 nan 0.000 0.433 390 G N -0.857 107.840 108.800 -0.173 0.000 2.471 390 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 390 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 390 G C 1.675 176.445 174.900 -0.216 0.000 1.125 390 G CA 0.348 45.334 45.100 -0.190 0.000 0.775 390 G HN 0.153 nan 8.290 nan 0.000 0.548 391 R N 0.728 121.061 120.500 -0.278 0.000 2.073 391 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 391 R C 2.373 178.603 176.300 -0.116 0.000 1.120 391 R CA 1.592 57.547 56.100 -0.242 0.000 0.967 391 R CB -0.459 29.694 30.300 -0.246 0.000 0.862 391 R HN 0.386 nan 8.270 nan 0.000 0.436 392 K N 0.017 120.366 120.400 -0.085 0.000 1.985 392 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 392 K C 2.024 178.598 176.600 -0.043 0.000 1.047 392 K CA 1.850 58.109 56.287 -0.046 0.000 0.932 392 K CB -0.299 32.182 32.500 -0.031 0.000 0.716 392 K HN 0.124 nan 8.250 nan 0.000 0.439 393 I N 1.398 121.940 120.570 -0.047 0.000 2.113 393 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 393 I C 2.533 178.630 176.117 -0.034 0.000 1.064 393 I CA 1.567 62.847 61.300 -0.033 0.000 1.320 393 I CB -0.515 37.465 38.000 -0.033 0.000 1.028 393 I HN 0.365 nan 8.210 nan 0.000 0.406 394 A N 0.560 123.348 122.820 -0.053 0.000 1.958 394 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 394 A C 2.486 180.052 177.584 -0.031 0.000 1.178 394 A CA 2.273 54.282 52.037 -0.046 0.000 0.642 394 A CB -0.920 18.038 19.000 -0.070 0.000 0.816 394 A HN 0.519 nan 8.150 nan 0.000 0.453 395 A N -0.732 122.069 122.820 -0.032 0.000 1.969 395 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 395 A C 2.214 179.791 177.584 -0.012 0.000 1.169 395 A CA 1.653 53.678 52.037 -0.020 0.000 0.635 395 A CB -0.394 18.594 19.000 -0.019 0.000 0.810 395 A HN 0.568 nan 8.150 nan 0.000 0.445 396 R N -0.577 119.916 120.500 -0.011 0.000 2.153 396 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 396 R C 1.389 177.688 176.300 -0.001 0.000 1.072 396 R CA 1.043 57.140 56.100 -0.005 0.000 0.990 396 R CB -0.133 30.165 30.300 -0.003 0.000 0.889 396 R HN 0.400 nan 8.270 nan 0.000 0.452 397 I N 1.173 121.741 120.570 -0.003 0.000 2.761 397 I HA -0.016 4.154 4.170 -0.000 0.000 0.261 397 I C 2.165 178.283 176.117 0.002 0.000 1.198 397 I CA 1.034 62.335 61.300 0.001 0.000 1.482 397 I CB -1.400 36.601 38.000 0.001 0.000 1.100 397 I HN 0.271 nan 8.210 nan 0.000 0.445 398 A N 0.816 123.635 122.820 -0.002 0.000 2.042 398 A HA -0.437 3.883 4.320 -0.000 0.000 0.322 398 A C 0.975 178.561 177.584 0.002 0.000 4.743 398 A CA 2.661 54.697 52.037 -0.001 0.000 1.021 398 A CB -1.426 17.574 19.000 -0.000 0.000 0.497 398 A HN 0.639 nan 8.150 nan 0.000 0.441 399 D N 0.000 120.403 120.400 0.005 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.004 54.000 0.007 0.000 0.868 399 D CB 0.000 40.806 40.800 0.009 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683