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 1a7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GAGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSMG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PKEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.848 177.300 -0.753 0.000 1.155 1 P CA 0.000 62.712 63.100 -0.647 0.000 0.800 1 P CB 0.000 31.178 31.700 -0.869 0.000 0.726 2 F N 0.143 120.173 119.950 0.134 0.000 2.599 2 F HA 0.652 5.179 4.527 0.000 0.000 0.311 2 F C -0.270 175.645 175.800 0.192 0.000 1.076 2 F CA -0.606 57.517 58.000 0.205 0.000 0.937 2 F CB 1.770 40.855 39.000 0.142 0.000 1.282 2 F HN 0.044 nan 8.300 nan 0.000 0.460 3 I N 1.387 122.119 120.570 0.271 0.000 2.465 3 I HA 0.325 4.495 4.170 0.000 0.000 0.291 3 I C -0.546 175.620 176.117 0.082 0.000 1.014 3 I CA -0.505 60.826 61.300 0.051 0.000 1.093 3 I CB 2.228 40.106 38.000 -0.204 0.000 1.267 3 I HN 0.508 nan 8.210 nan 0.000 0.431 4 T N 5.525 120.109 114.554 0.050 0.000 2.832 4 T HA 0.185 4.535 4.350 0.000 0.000 0.296 4 T C 0.929 175.631 174.700 0.003 0.000 0.968 4 T CA -0.409 61.711 62.100 0.034 0.000 1.107 4 T CB 1.232 70.114 68.868 0.022 0.000 0.916 4 T HN 0.553 nan 8.240 nan 0.000 0.517 5 V N 0.150 120.069 119.914 0.009 0.000 3.556 5 V HA 0.722 4.842 4.120 0.000 0.000 0.287 5 V C 0.679 176.772 176.094 -0.002 0.000 1.422 5 V CA 0.506 62.803 62.300 -0.005 0.000 1.038 5 V CB -0.233 31.590 31.823 -0.000 0.000 0.850 5 V HN 1.039 nan 8.190 nan 0.000 0.437 6 G N 0.027 108.826 108.800 -0.001 0.000 2.321 6 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 6 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 6 G C -2.111 172.782 174.900 -0.012 0.000 1.287 6 G CA -0.281 44.814 45.100 -0.008 0.000 0.846 6 G HN 0.386 nan 8.290 nan 0.000 0.508 7 Q N -0.296 119.493 119.800 -0.018 0.000 2.375 7 Q HA 0.650 4.990 4.340 0.000 0.000 0.271 7 Q C -1.156 174.826 176.000 -0.030 0.000 1.074 7 Q CA -0.607 55.184 55.803 -0.021 0.000 0.808 7 Q CB 2.067 30.795 28.738 -0.018 0.000 1.327 7 Q HN 0.584 nan 8.270 nan 0.000 0.441 8 E N 3.925 124.106 120.200 -0.031 0.000 2.220 8 E HA 0.336 4.686 4.350 0.000 0.000 0.256 8 E C -0.547 176.032 176.600 -0.034 0.000 0.881 8 E CA -0.424 55.952 56.400 -0.041 0.000 0.766 8 E CB 0.412 30.083 29.700 -0.049 0.000 1.187 8 E HN 0.822 nan 8.360 nan 0.000 0.419 9 N N 1.447 120.128 118.700 -0.031 0.000 1.188 9 N HA -0.323 4.417 4.740 0.000 0.000 0.128 9 N C 0.786 176.284 175.510 -0.019 0.000 0.759 9 N CA 2.115 55.151 53.050 -0.024 0.000 0.905 9 N CB -1.431 37.041 38.487 -0.024 0.000 1.156 9 N HN 0.579 nan 8.380 nan 0.000 0.553 10 S N -0.725 114.966 115.700 -0.016 0.000 2.603 10 S HA 0.197 4.667 4.470 0.000 0.000 0.220 10 S C 0.634 175.224 174.600 -0.016 0.000 0.967 10 S CA 0.917 59.108 58.200 -0.014 0.000 0.920 10 S CB -0.696 62.498 63.200 -0.011 0.000 0.773 10 S HN 0.881 nan 8.310 nan 0.000 0.529 11 T N 0.018 114.560 114.554 -0.020 0.000 2.912 11 T HA 0.685 5.035 4.350 0.000 0.000 0.288 11 T C -0.111 174.575 174.700 -0.024 0.000 1.030 11 T CA -0.455 61.632 62.100 -0.023 0.000 1.020 11 T CB 1.698 70.551 68.868 -0.024 0.000 1.056 11 T HN 0.286 nan 8.240 nan 0.000 0.480 12 S N 1.262 116.945 115.700 -0.028 0.000 2.652 12 S HA 0.624 5.094 4.470 0.000 0.000 0.270 12 S C -0.116 174.471 174.600 -0.021 0.000 1.243 12 S CA -1.026 57.160 58.200 -0.023 0.000 0.999 12 S CB 0.052 63.238 63.200 -0.023 0.000 0.973 12 S HN 0.719 nan 8.310 nan 0.000 0.544 13 I N 2.078 122.644 120.570 -0.007 0.000 2.328 13 I HA 0.347 4.517 4.170 0.000 0.000 0.287 13 I C -0.825 175.316 176.117 0.039 0.000 1.012 13 I CA -0.501 60.806 61.300 0.012 0.000 1.195 13 I CB 0.908 38.912 38.000 0.008 0.000 1.350 13 I HN 0.556 nan 8.210 nan 0.000 0.464 14 D N 7.518 127.952 120.400 0.058 0.000 2.256 14 D HA 0.534 5.174 4.640 0.000 0.000 0.246 14 D C -0.386 176.089 176.300 0.292 0.000 1.042 14 D CA -0.303 53.776 54.000 0.133 0.000 0.841 14 D CB 2.671 43.479 40.800 0.013 0.000 1.223 14 D HN 0.263 nan 8.370 nan 0.000 0.470 15 L N 1.890 123.313 121.223 0.334 0.000 2.309 15 L HA 0.323 4.663 4.340 0.000 0.000 0.282 15 L C -0.241 176.925 176.870 0.493 0.000 1.036 15 L CA -1.127 53.950 54.840 0.394 0.000 0.806 15 L CB 0.993 43.207 42.059 0.257 0.000 1.220 15 L HN 0.355 nan 8.230 nan 0.000 0.429 16 Y N 4.234 124.736 120.300 0.338 0.000 2.359 16 Y HA 0.300 4.851 4.550 0.000 0.000 0.330 16 Y C -0.539 175.441 175.900 0.133 0.000 1.143 16 Y CA -0.173 57.910 58.100 -0.029 0.000 1.318 16 Y CB 0.429 38.847 38.460 -0.070 0.000 1.234 16 Y HN 0.428 nan 8.280 nan 0.000 0.522 17 Y N 1.949 121.732 120.300 -0.862 0.000 2.625 17 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 17 Y C -1.714 173.773 175.900 -0.689 0.000 1.123 17 Y CA -1.604 56.200 58.100 -0.495 0.000 1.046 17 Y CB 1.272 39.610 38.460 -0.203 0.000 1.299 17 Y HN 0.603 nan 8.280 nan 0.000 0.464 18 E N 0.690 120.588 120.200 -0.503 0.000 2.343 18 E HA 0.389 4.740 4.350 0.000 0.000 0.270 18 E C -2.045 174.260 176.600 -0.492 0.000 0.895 18 E CA -1.074 54.947 56.400 -0.632 0.000 0.767 18 E CB 2.371 31.868 29.700 -0.338 0.000 1.248 18 E HN 0.615 nan 8.360 nan 0.000 0.440 19 D N 1.303 121.290 120.400 -0.687 0.000 2.478 19 D HA 0.210 4.850 4.640 0.000 0.000 0.240 19 D C -1.560 174.511 176.300 -0.382 0.000 1.364 19 D CA -0.372 53.424 54.000 -0.340 0.000 0.987 19 D CB 0.452 41.188 40.800 -0.107 0.000 1.328 19 D HN 0.384 nan 8.370 nan 0.000 0.584 20 H N 1.579 120.652 119.070 0.004 0.000 2.747 20 H HA 0.715 5.271 4.556 0.000 0.000 0.371 20 H C 0.977 176.314 175.328 0.016 0.000 1.161 20 H CA 0.183 56.234 56.048 0.005 0.000 1.167 20 H CB 1.904 31.674 29.762 0.013 0.000 1.732 20 H HN 0.723 nan 8.280 nan 0.000 0.544 21 G N 0.226 109.115 108.800 0.148 0.000 2.660 21 G HA2 0.286 4.246 3.960 0.000 0.000 0.215 21 G HA3 0.286 4.246 3.960 0.000 0.000 0.215 21 G C -1.092 173.839 174.900 0.051 0.000 1.345 21 G CA -0.061 45.090 45.100 0.085 0.000 0.877 21 G HN 1.038 nan 8.290 nan 0.000 0.549 22 A N -1.385 121.452 122.820 0.029 0.000 2.604 22 A HA 1.259 5.580 4.320 0.000 0.000 0.295 22 A C 0.849 178.422 177.584 -0.018 0.000 1.067 22 A CA 1.298 53.339 52.037 0.007 0.000 0.683 22 A CB 1.078 20.076 19.000 -0.004 0.000 1.281 22 A HN 3.241 nan 8.150 nan 0.000 0.407 23 G N -0.214 108.573 108.800 -0.022 0.000 2.306 23 G HA2 0.304 4.264 3.960 0.000 0.000 0.262 23 G HA3 0.304 4.264 3.960 0.000 0.000 0.262 23 G C -0.267 174.631 174.900 -0.004 0.000 1.263 23 G CA -0.083 44.983 45.100 -0.057 0.000 1.088 23 G HN 1.304 nan 8.290 nan 0.000 0.489 24 Q N 1.249 121.055 119.800 0.009 0.000 2.300 24 Q HA 0.387 4.727 4.340 0.000 0.000 0.280 24 Q C -2.017 174.071 176.000 0.147 0.000 1.033 24 Q CA -0.873 54.986 55.803 0.093 0.000 0.903 24 Q CB 0.690 29.524 28.738 0.161 0.000 1.195 24 Q HN 0.341 nan 8.270 nan 0.000 0.386 25 P HA 0.106 nan 4.420 nan 0.000 0.286 25 P C -1.296 176.013 177.300 0.015 0.000 1.269 25 P CA -0.162 62.964 63.100 0.043 0.000 0.787 25 P CB 1.082 32.786 31.700 0.006 0.000 0.920 26 V N 4.664 124.569 119.914 -0.016 0.000 2.444 26 V HA 0.254 4.374 4.120 0.000 0.000 0.294 26 V C 0.060 176.079 176.094 -0.125 0.000 1.022 26 V CA -0.736 61.504 62.300 -0.100 0.000 0.850 26 V CB 2.203 33.922 31.823 -0.172 0.000 0.992 26 V HN 0.229 nan 8.190 nan 0.000 0.426 27 V N 6.692 126.521 119.914 -0.141 0.000 2.347 27 V HA 0.465 4.586 4.120 0.000 0.000 0.280 27 V C -0.146 175.804 176.094 -0.240 0.000 1.021 27 V CA -0.426 61.796 62.300 -0.131 0.000 0.847 27 V CB 1.489 33.264 31.823 -0.079 0.000 0.990 27 V HN 0.628 nan 8.190 nan 0.000 0.444 28 L N 6.476 127.477 121.223 -0.370 0.000 2.282 28 L HA 0.615 4.955 4.340 0.000 0.000 0.288 28 L C -0.563 176.085 176.870 -0.369 0.000 1.033 28 L CA -0.351 54.019 54.840 -0.784 0.000 0.807 28 L CB 1.545 42.660 42.059 -1.574 0.000 1.209 28 L HN 0.487 nan 8.230 nan 0.000 0.423 29 I N 2.667 123.223 120.570 -0.022 0.000 2.382 29 I HA 0.222 4.392 4.170 0.000 0.000 0.285 29 I C 0.139 176.521 176.117 0.443 0.000 1.007 29 I CA -0.733 60.626 61.300 0.098 0.000 1.142 29 I CB 1.146 39.160 38.000 0.024 0.000 1.289 29 I HN 0.666 nan 8.210 nan 0.000 0.453 30 H N 4.260 123.575 119.070 0.409 0.000 2.581 30 H HA 0.713 5.269 4.556 0.000 0.000 0.369 30 H C 0.383 175.835 175.328 0.208 0.000 1.351 30 H CA -0.481 55.758 56.048 0.317 0.000 1.434 30 H CB 0.551 30.390 29.762 0.129 0.000 1.558 30 H HN 0.539 nan 8.280 nan 0.000 0.608 31 G N -0.855 108.218 108.800 0.455 0.000 2.601 31 G HA2 0.352 4.312 3.960 0.000 0.000 0.317 31 G HA3 0.352 4.312 3.960 0.000 0.000 0.317 31 G C -1.409 173.709 174.900 0.364 0.000 1.246 31 G CA -1.010 44.308 45.100 0.364 0.000 1.012 31 G HN 0.634 nan 8.290 nan 0.000 0.494 32 F N 1.157 121.191 119.950 0.140 0.000 2.389 32 F HA 0.547 5.074 4.527 0.000 0.000 0.337 32 F C -1.701 174.231 175.800 0.221 0.000 1.112 32 F CA -2.186 55.854 58.000 0.066 0.000 1.192 32 F CB 2.101 41.243 39.000 0.237 0.000 1.185 32 F HN 0.144 nan 8.300 nan 0.000 0.552 33 P HA 0.250 nan 4.420 nan 0.000 0.223 33 P C -0.644 176.528 177.300 -0.213 0.000 1.878 33 P CA 0.195 62.833 63.100 -0.769 0.000 1.038 33 P CB 0.327 31.252 31.700 -1.292 0.000 1.774 34 L N -0.358 120.818 121.223 -0.078 0.000 2.884 34 L HA 0.660 5.000 4.340 0.000 0.000 0.199 34 L C 1.107 177.771 176.870 -0.343 0.000 1.828 34 L CA -0.523 54.252 54.840 -0.108 0.000 2.124 34 L CB 0.141 42.179 42.059 -0.036 0.000 2.736 34 L HN 0.126 nan 8.230 nan 0.000 0.592 35 S N -2.212 113.173 115.700 -0.525 0.000 2.790 35 S HA 0.345 4.815 4.470 0.000 0.000 0.292 35 S C 0.416 174.709 174.600 -0.512 0.000 1.197 35 S CA -0.125 57.572 58.200 -0.840 0.000 0.851 35 S CB 0.784 63.768 63.200 -0.361 0.000 1.217 35 S HN 0.641 nan 8.310 nan 0.000 0.526 36 G N -0.408 108.262 108.800 -0.217 0.000 2.448 36 G HA2 -0.091 3.870 3.960 0.000 0.000 0.219 36 G HA3 -0.091 3.870 3.960 0.000 0.000 0.219 36 G C 0.962 176.038 174.900 0.293 0.000 1.127 36 G CA 0.828 46.044 45.100 0.194 0.000 0.766 36 G HN 0.890 nan 8.290 nan 0.000 0.552 37 H N 0.411 119.556 119.070 0.125 0.000 2.545 37 H HA -0.033 4.523 4.556 0.000 0.000 0.282 37 H C 2.723 178.111 175.328 0.100 0.000 1.020 37 H CA 0.634 56.754 56.048 0.121 0.000 1.243 37 H CB 0.350 30.142 29.762 0.048 0.000 1.377 37 H HN 0.539 nan 8.280 nan 0.000 0.581 38 S N -0.181 115.593 115.700 0.123 0.000 2.474 38 S HA -0.170 4.301 4.470 0.000 0.000 0.235 38 S C 1.173 175.759 174.600 -0.024 0.000 0.997 38 S CA 0.419 58.611 58.200 -0.013 0.000 0.949 38 S CB -0.385 62.717 63.200 -0.164 0.000 0.766 38 S HN 0.475 nan 8.310 nan 0.000 0.517 39 W N 3.059 124.419 121.300 0.099 0.000 3.405 39 W HA 0.252 4.913 4.660 0.001 0.000 0.300 39 W C 1.968 178.543 176.519 0.093 0.000 1.286 39 W CA -0.206 57.183 57.345 0.073 0.000 1.762 39 W CB -0.146 29.357 29.460 0.072 0.000 1.087 39 W HN 0.573 nan 8.180 nan 0.000 0.703 40 E N 0.719 121.107 120.200 0.312 0.000 2.130 40 E HA -0.266 4.084 4.350 0.000 0.000 0.196 40 E C 1.713 178.400 176.600 0.146 0.000 0.998 40 E CA 1.225 57.758 56.400 0.222 0.000 0.806 40 E CB -0.501 29.316 29.700 0.195 0.000 0.738 40 E HN 0.376 nan 8.360 nan 0.000 0.459 41 R N 0.210 120.773 120.500 0.105 0.000 2.148 41 R HA -0.065 4.276 4.340 0.000 0.000 0.223 41 R C 2.257 178.579 176.300 0.036 0.000 1.088 41 R CA 1.440 57.526 56.100 -0.024 0.000 0.985 41 R CB -0.069 30.115 30.300 -0.192 0.000 0.880 41 R HN 0.204 nan 8.270 nan 0.000 0.451 42 Q N -0.058 119.824 119.800 0.137 0.000 2.096 42 Q HA 0.026 4.366 4.340 0.000 0.000 0.197 42 Q C 2.118 178.182 176.000 0.107 0.000 0.964 42 Q CA 1.362 57.256 55.803 0.150 0.000 0.838 42 Q CB 0.006 28.927 28.738 0.305 0.000 0.906 42 Q HN 0.104 nan 8.270 nan 0.000 0.444 43 S N 0.751 116.537 115.700 0.144 0.000 2.359 43 S HA -0.213 4.257 4.470 0.000 0.000 0.224 43 S C 2.003 176.644 174.600 0.069 0.000 1.035 43 S CA 1.146 59.408 58.200 0.104 0.000 1.018 43 S CB -0.539 62.752 63.200 0.151 0.000 0.876 43 S HN 0.532 nan 8.310 nan 0.000 0.448 44 A N 1.458 124.309 122.820 0.052 0.000 1.902 44 A HA 0.075 4.395 4.320 0.000 0.000 0.217 44 A C 2.342 179.941 177.584 0.025 0.000 1.181 44 A CA 1.779 53.828 52.037 0.021 0.000 0.623 44 A CB -1.027 17.972 19.000 -0.001 0.000 0.818 44 A HN 0.531 nan 8.150 nan 0.000 0.443 45 A N -0.532 122.306 122.820 0.029 0.000 1.929 45 A HA 0.070 4.390 4.320 0.000 0.000 0.216 45 A C 2.137 179.761 177.584 0.067 0.000 1.176 45 A CA 1.317 53.374 52.037 0.033 0.000 0.628 45 A CB -0.493 18.520 19.000 0.022 0.000 0.816 45 A HN 0.458 nan 8.150 nan 0.000 0.444 46 L N -0.703 120.563 121.223 0.071 0.000 2.109 46 L HA -0.110 4.230 4.340 0.000 0.000 0.207 46 L C 2.476 179.462 176.870 0.193 0.000 1.086 46 L CA 0.745 55.662 54.840 0.128 0.000 0.760 46 L CB -0.420 41.657 42.059 0.031 0.000 0.910 46 L HN 0.357 nan 8.230 nan 0.000 0.437 47 L N -0.619 120.670 121.223 0.111 0.000 2.056 47 L HA -0.203 4.137 4.340 0.000 0.000 0.207 47 L C 2.136 179.043 176.870 0.061 0.000 1.078 47 L CA 0.994 55.885 54.840 0.085 0.000 0.749 47 L CB -0.522 41.565 42.059 0.046 0.000 0.901 47 L HN 0.252 nan 8.230 nan 0.000 0.433 48 D N 0.181 120.612 120.400 0.051 0.000 2.218 48 D HA -0.117 4.523 4.640 0.000 0.000 0.204 48 D C 2.024 178.347 176.300 0.038 0.000 0.976 48 D CA 1.322 55.341 54.000 0.031 0.000 0.853 48 D CB 0.137 40.950 40.800 0.022 0.000 0.939 48 D HN 0.296 nan 8.370 nan 0.000 0.481 49 A N -0.387 122.485 122.820 0.087 0.000 2.238 49 A HA 0.390 4.710 4.320 0.000 0.000 0.208 49 A C 1.532 179.085 177.584 -0.052 0.000 1.177 49 A CA 0.994 53.084 52.037 0.090 0.000 0.804 49 A CB -0.082 19.070 19.000 0.252 0.000 0.823 49 A HN 0.227 nan 8.150 nan 0.000 0.482 50 G N -1.960 106.805 108.800 -0.058 0.000 2.203 50 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 50 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 50 G C -0.321 174.352 174.900 -0.378 0.000 1.058 50 G CA 0.091 45.074 45.100 -0.194 0.000 0.781 50 G HN 0.395 nan 8.290 nan 0.000 0.496 51 Y N -1.021 119.275 120.300 -0.007 0.000 2.567 51 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 51 Y C 0.783 176.682 175.900 -0.001 0.000 1.106 51 Y CA -1.161 56.933 58.100 -0.011 0.000 1.157 51 Y CB 1.220 39.669 38.460 -0.018 0.000 1.277 51 Y HN 0.220 nan 8.280 nan 0.000 0.490 52 R N 1.284 121.885 120.500 0.167 0.000 2.265 52 R HA 0.642 4.982 4.340 0.000 0.000 0.319 52 R C -1.960 174.393 176.300 0.089 0.000 1.006 52 R CA -0.373 55.786 56.100 0.099 0.000 0.880 52 R CB 0.569 30.904 30.300 0.059 0.000 1.077 52 R HN 0.546 nan 8.270 nan 0.000 0.454 53 V N 6.913 126.877 119.914 0.083 0.000 2.417 53 V HA 0.410 4.530 4.120 0.000 0.000 0.291 53 V C -0.212 175.892 176.094 0.018 0.000 1.024 53 V CA -0.712 61.614 62.300 0.043 0.000 0.861 53 V CB 1.581 33.451 31.823 0.078 0.000 0.985 53 V HN 0.694 nan 8.190 nan 0.000 0.436 54 I N 4.598 125.158 120.570 -0.015 0.000 2.406 54 I HA 0.584 4.754 4.170 0.000 0.000 0.290 54 I C 0.317 176.447 176.117 0.022 0.000 0.999 54 I CA 0.135 61.443 61.300 0.013 0.000 1.124 54 I CB 2.317 40.332 38.000 0.025 0.000 1.289 54 I HN 0.792 nan 8.210 nan 0.000 0.441 55 T N 2.851 117.451 114.554 0.076 0.000 2.908 55 T HA 0.800 5.150 4.350 0.000 0.000 0.290 55 T C -0.860 173.990 174.700 0.252 0.000 1.034 55 T CA -0.773 61.392 62.100 0.109 0.000 1.010 55 T CB 1.779 70.731 68.868 0.141 0.000 1.068 55 T HN 0.482 nan 8.240 nan 0.000 0.481 56 Y N -1.359 119.041 120.300 0.166 0.000 2.597 56 Y HA 0.741 5.291 4.550 0.001 0.000 0.340 56 Y C -1.722 174.366 175.900 0.314 0.000 1.097 56 Y CA -1.433 56.784 58.100 0.194 0.000 1.037 56 Y CB 0.942 39.478 38.460 0.127 0.000 1.305 56 Y HN 0.452 nan 8.280 nan 0.000 0.463 57 D N 2.330 122.970 120.400 0.400 0.000 2.232 57 D HA 0.254 4.894 4.640 0.000 0.000 0.242 57 D C -0.365 176.232 176.300 0.496 0.000 1.093 57 D CA -0.493 53.733 54.000 0.377 0.000 0.845 57 D CB 1.565 42.547 40.800 0.304 0.000 1.124 57 D HN 0.672 nan 8.370 nan 0.000 0.467 58 R N 1.841 122.658 120.500 0.527 0.000 2.734 58 R HA 0.047 4.387 4.340 0.000 0.000 0.266 58 R C 0.353 176.949 176.300 0.493 0.000 1.044 58 R CA -0.561 55.754 56.100 0.358 0.000 1.128 58 R CB 0.656 30.937 30.300 -0.031 0.000 1.010 58 R HN 0.487 nan 8.270 nan 0.000 0.461 59 R N 2.068 122.802 120.500 0.389 0.000 2.583 59 R HA 0.075 4.416 4.340 0.000 0.000 0.274 59 R C 0.668 177.239 176.300 0.452 0.000 0.998 59 R CA 0.531 56.838 56.100 0.345 0.000 1.081 59 R CB 0.060 30.483 30.300 0.205 0.000 0.940 59 R HN 0.889 nan 8.270 nan 0.000 0.413 60 G N 1.226 110.177 108.800 0.252 0.000 2.176 60 G HA2 -0.283 3.677 3.960 0.000 0.000 0.253 60 G HA3 -0.283 3.677 3.960 0.000 0.000 0.253 60 G C -0.346 174.239 174.900 -0.524 0.000 0.979 60 G CA 0.201 45.272 45.100 -0.049 0.000 0.641 60 G HN 0.551 nan 8.290 nan 0.000 0.530 61 F N -0.157 119.903 119.950 0.184 0.000 2.593 61 F HA 0.643 5.170 4.527 0.000 0.000 0.320 61 F C 1.304 177.132 175.800 0.047 0.000 1.060 61 F CA 0.341 58.404 58.000 0.106 0.000 0.940 61 F CB 1.546 40.665 39.000 0.199 0.000 1.268 61 F HN 0.837 nan 8.300 nan 0.000 0.475 62 G N 1.556 110.423 108.800 0.111 0.000 2.611 62 G HA2 -0.322 3.638 3.960 0.000 0.000 0.301 62 G HA3 -0.322 3.638 3.960 0.000 0.000 0.301 62 G C 0.444 175.332 174.900 -0.020 0.000 1.233 62 G CA 0.465 45.552 45.100 -0.023 0.000 0.993 62 G HN 0.661 nan 8.290 nan 0.000 0.553 63 Q N 0.507 120.266 119.800 -0.067 0.000 2.280 63 Q HA 0.381 4.722 4.340 0.000 0.000 0.201 63 Q C 0.994 177.156 176.000 0.271 0.000 0.890 63 Q CA 0.207 56.004 55.803 -0.010 0.000 0.947 63 Q CB 0.411 28.905 28.738 -0.406 0.000 1.081 63 Q HN 0.382 nan 8.270 nan 0.000 0.502 64 S N 0.306 116.180 115.700 0.291 0.000 2.614 64 S HA 0.210 4.680 4.470 0.000 0.000 0.265 64 S C 0.324 175.056 174.600 0.221 0.000 1.303 64 S CA -0.538 57.878 58.200 0.360 0.000 1.000 64 S CB 1.211 64.621 63.200 0.350 0.000 0.935 64 S HN 0.160 nan 8.310 nan 0.000 0.551 65 S N 1.222 117.029 115.700 0.179 0.000 2.580 65 S HA 0.067 4.537 4.470 0.000 0.000 0.266 65 S C 0.120 174.773 174.600 0.088 0.000 1.354 65 S CA -0.192 58.062 58.200 0.088 0.000 1.008 65 S CB 0.126 63.358 63.200 0.052 0.000 0.898 65 S HN 0.599 nan 8.310 nan 0.000 0.555 66 Q N 1.556 121.385 119.800 0.048 0.000 2.849 66 Q HA 0.265 4.605 4.340 0.000 0.000 0.289 66 Q C -2.278 173.732 176.000 0.017 0.000 1.012 66 Q CA -1.559 54.264 55.803 0.034 0.000 0.899 66 Q CB 0.703 29.439 28.738 -0.004 0.000 1.235 66 Q HN 0.467 nan 8.270 nan 0.000 0.457 67 P HA 0.027 nan 4.420 nan 0.000 0.273 67 P C 0.326 177.596 177.300 -0.050 0.000 1.250 67 P CA -0.027 63.060 63.100 -0.021 0.000 0.793 67 P CB 0.876 32.554 31.700 -0.038 0.000 1.011 68 T N -4.157 110.230 114.554 -0.279 0.000 3.248 68 T HA 0.284 4.634 4.350 0.000 0.000 0.271 68 T C 0.255 174.629 174.700 -0.543 0.000 1.005 68 T CA -0.331 61.255 62.100 -0.856 0.000 0.902 68 T CB -1.050 67.084 68.868 -1.223 0.000 1.102 68 T HN 0.615 nan 8.240 nan 0.000 0.548 69 T N -2.947 111.520 114.554 -0.144 0.000 2.900 69 T HA 0.644 4.994 4.350 0.000 0.000 0.303 69 T C 0.737 175.288 174.700 -0.249 0.000 1.142 69 T CA -0.242 61.790 62.100 -0.113 0.000 1.007 69 T CB 1.380 70.173 68.868 -0.124 0.000 1.156 69 T HN 0.879 nan 8.240 nan 0.000 0.490 70 G N 0.372 109.043 108.800 -0.216 0.000 2.132 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.228 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.228 70 G C -0.359 174.196 174.900 -0.575 0.000 1.000 70 G CA -0.283 44.609 45.100 -0.346 0.000 0.693 70 G HN 0.848 nan 8.290 nan 0.000 0.515 71 Y N 2.488 122.718 120.300 -0.116 0.000 2.714 71 Y HA 0.466 5.016 4.550 0.000 0.000 0.333 71 Y C 0.683 176.280 175.900 -0.506 0.000 1.220 71 Y CA -0.388 57.595 58.100 -0.195 0.000 1.513 71 Y CB 0.328 38.860 38.460 0.119 0.000 1.435 71 Y HN 0.445 nan 8.280 nan 0.000 0.489 72 D N -0.886 118.902 120.400 -1.019 0.000 2.663 72 D HA 0.015 4.656 4.640 0.000 0.000 0.233 72 D C -0.427 175.307 176.300 -0.944 0.000 1.240 72 D CA -0.686 52.903 54.000 -0.685 0.000 0.774 72 D CB 0.554 41.163 40.800 -0.318 0.000 1.443 72 D HN 0.144 nan 8.370 nan 0.000 0.441 73 Y N 0.602 120.740 120.300 -0.270 0.000 2.509 73 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 73 Y C 1.907 177.846 175.900 0.066 0.000 1.133 73 Y CA 1.110 59.229 58.100 0.032 0.000 1.283 73 Y CB 0.003 38.620 38.460 0.263 0.000 1.001 73 Y HN 0.378 nan 8.280 nan 0.000 0.555 74 D N -1.092 119.359 120.400 0.086 0.000 2.144 74 D HA -0.123 4.518 4.640 0.000 0.000 0.200 74 D C 1.995 178.352 176.300 0.095 0.000 0.978 74 D CA 1.647 55.714 54.000 0.111 0.000 0.833 74 D CB -0.276 40.549 40.800 0.042 0.000 0.961 74 D HN 0.262 nan 8.370 nan 0.000 0.470 75 T N 0.852 115.370 114.554 -0.061 0.000 2.777 75 T HA -0.092 4.258 4.350 0.000 0.000 0.266 75 T C 1.699 176.467 174.700 0.113 0.000 1.040 75 T CA 0.533 62.610 62.100 -0.038 0.000 1.141 75 T CB -0.245 68.507 68.868 -0.192 0.000 0.868 75 T HN 0.028 nan 8.240 nan 0.000 0.444 76 F N 1.879 121.868 119.950 0.065 0.000 2.171 76 F HA 0.083 4.610 4.527 0.000 0.000 0.300 76 F C 2.648 178.564 175.800 0.195 0.000 1.090 76 F CA 0.124 58.187 58.000 0.106 0.000 1.293 76 F CB -1.355 37.675 39.000 0.050 0.000 1.013 76 F HN 0.164 nan 8.300 nan 0.000 0.486 77 A N -0.277 122.812 122.820 0.449 0.000 1.968 77 A HA 0.126 4.446 4.320 0.000 0.000 0.217 77 A C 2.425 180.179 177.584 0.285 0.000 1.169 77 A CA 1.300 53.590 52.037 0.423 0.000 0.638 77 A CB -1.052 18.261 19.000 0.522 0.000 0.812 77 A HN 0.260 nan 8.150 nan 0.000 0.446 78 A N 0.234 123.208 122.820 0.255 0.000 1.930 78 A HA -0.137 4.183 4.320 0.000 0.000 0.217 78 A C 1.728 179.337 177.584 0.042 0.000 1.175 78 A CA 1.778 53.907 52.037 0.153 0.000 0.627 78 A CB -0.488 18.610 19.000 0.164 0.000 0.815 78 A HN 0.424 nan 8.150 nan 0.000 0.443 79 D N -0.311 120.134 120.400 0.076 0.000 2.097 79 D HA -0.144 4.497 4.640 0.000 0.000 0.195 79 D C 1.846 178.060 176.300 -0.144 0.000 0.989 79 D CA 1.350 55.350 54.000 -0.000 0.000 0.827 79 D CB -0.464 40.393 40.800 0.095 0.000 0.966 79 D HN 0.347 nan 8.370 nan 0.000 0.456 80 L N 1.262 122.427 121.223 -0.097 0.000 2.017 80 L HA -0.175 4.165 4.340 0.000 0.000 0.208 80 L C 1.751 178.432 176.870 -0.314 0.000 1.073 80 L CA 1.747 56.439 54.840 -0.248 0.000 0.745 80 L CB -0.934 41.066 42.059 -0.098 0.000 0.894 80 L HN -0.068 nan 8.230 nan 0.000 0.432 81 N N -1.419 117.140 118.700 -0.235 0.000 2.149 81 N HA -0.204 4.536 4.740 0.000 0.000 0.188 81 N C 1.667 177.057 175.510 -0.200 0.000 1.019 81 N CA 2.058 54.955 53.050 -0.255 0.000 0.857 81 N CB -0.268 37.911 38.487 -0.514 0.000 0.997 81 N HN 0.438 nan 8.380 nan 0.000 0.426 82 T N -0.589 113.859 114.554 -0.177 0.000 2.821 82 T HA -0.059 4.291 4.350 0.000 0.000 0.267 82 T C 1.887 176.456 174.700 -0.219 0.000 1.046 82 T CA 1.159 63.167 62.100 -0.154 0.000 1.139 82 T CB -0.298 68.499 68.868 -0.119 0.000 0.871 82 T HN 0.038 nan 8.240 nan 0.000 0.454 83 V N 1.592 121.317 119.914 -0.315 0.000 2.295 83 V HA -0.122 3.998 4.120 0.000 0.000 0.246 83 V C 2.464 178.372 176.094 -0.311 0.000 1.049 83 V CA 1.502 63.563 62.300 -0.398 0.000 1.024 83 V CB -0.644 30.833 31.823 -0.576 0.000 0.648 83 V HN 0.451 nan 8.190 nan 0.000 0.447 84 L N -0.494 120.564 121.223 -0.276 0.000 2.056 84 L HA -0.154 4.186 4.340 0.000 0.000 0.207 84 L C 2.584 179.373 176.870 -0.135 0.000 1.078 84 L CA 1.612 56.328 54.840 -0.207 0.000 0.749 84 L CB -0.625 41.300 42.059 -0.224 0.000 0.901 84 L HN 0.392 nan 8.230 nan 0.000 0.433 85 E N -0.502 119.627 120.200 -0.118 0.000 2.107 85 E HA -0.143 4.207 4.350 0.000 0.000 0.191 85 E C 2.118 178.669 176.600 -0.082 0.000 0.982 85 E CA 1.504 57.861 56.400 -0.071 0.000 0.809 85 E CB -0.048 29.622 29.700 -0.049 0.000 0.756 85 E HN 0.419 nan 8.360 nan 0.000 0.459 86 T N 1.607 116.089 114.554 -0.121 0.000 2.746 86 T HA -0.089 4.261 4.350 0.000 0.000 0.267 86 T C 1.830 176.463 174.700 -0.111 0.000 1.039 86 T CA 0.861 62.889 62.100 -0.120 0.000 1.142 86 T CB -0.061 68.703 68.868 -0.173 0.000 0.866 86 T HN 0.097 nan 8.240 nan 0.000 0.444 87 L N 0.636 121.774 121.223 -0.141 0.000 2.554 87 L HA 0.146 4.486 4.340 0.000 0.000 0.226 87 L C 0.727 177.559 176.870 -0.063 0.000 1.137 87 L CA 0.126 54.905 54.840 -0.102 0.000 0.863 87 L CB -0.343 41.639 42.059 -0.129 0.000 0.985 87 L HN 0.215 nan 8.230 nan 0.000 0.451 88 D N 1.092 121.456 120.400 -0.060 0.000 2.699 88 D HA -0.189 4.451 4.640 0.000 0.000 0.239 88 D C -0.155 176.126 176.300 -0.031 0.000 1.136 88 D CA 0.454 54.433 54.000 -0.036 0.000 0.668 88 D CB -1.005 39.781 40.800 -0.022 0.000 1.060 88 D HN 0.136 nan 8.370 nan 0.000 0.429 89 L N 0.541 121.736 121.223 -0.046 0.000 2.380 89 L HA 0.277 4.618 4.340 0.000 0.000 0.273 89 L C 1.112 177.972 176.870 -0.016 0.000 1.138 89 L CA 0.194 55.013 54.840 -0.036 0.000 0.832 89 L CB 0.838 42.862 42.059 -0.058 0.000 1.124 89 L HN 0.133 nan 8.230 nan 0.000 0.454 90 Q N 1.303 121.100 119.800 -0.006 0.000 2.397 90 Q HA 0.219 4.559 4.340 0.000 0.000 0.275 90 Q C -0.708 175.297 176.000 0.009 0.000 1.090 90 Q CA -0.898 54.909 55.803 0.007 0.000 0.809 90 Q CB 2.177 30.919 28.738 0.008 0.000 1.362 90 Q HN 0.546 nan 8.270 nan 0.000 0.431 91 D N 0.208 120.618 120.400 0.016 0.000 2.751 91 D HA -0.192 4.448 4.640 0.000 0.000 0.233 91 D C -1.181 175.126 176.300 0.012 0.000 1.149 91 D CA 1.052 55.062 54.000 0.015 0.000 0.682 91 D CB -0.579 40.228 40.800 0.012 0.000 1.068 91 D HN 0.645 nan 8.370 nan 0.000 0.429 92 A N -0.637 122.186 122.820 0.006 0.000 2.302 92 A HA 0.661 4.981 4.320 0.000 0.000 0.285 92 A C 0.171 177.746 177.584 -0.016 0.000 1.105 92 A CA -0.426 51.605 52.037 -0.011 0.000 0.816 92 A CB 1.414 20.393 19.000 -0.035 0.000 1.067 92 A HN 0.212 nan 8.150 nan 0.000 0.489 93 V N 2.506 122.398 119.914 -0.037 0.000 2.435 93 V HA 0.322 4.443 4.120 0.000 0.000 0.290 93 V C -0.216 175.831 176.094 -0.079 0.000 1.030 93 V CA -0.239 62.032 62.300 -0.048 0.000 0.881 93 V CB 1.147 32.926 31.823 -0.073 0.000 0.983 93 V HN 0.690 nan 8.190 nan 0.000 0.445 94 L N 5.587 126.764 121.223 -0.077 0.000 2.272 94 L HA 0.609 4.950 4.340 0.000 0.000 0.289 94 L C -0.667 176.111 176.870 -0.154 0.000 1.032 94 L CA -0.622 54.148 54.840 -0.117 0.000 0.810 94 L CB 1.673 43.669 42.059 -0.104 0.000 1.205 94 L HN 0.346 nan 8.230 nan 0.000 0.422 95 V N 2.355 122.164 119.914 -0.175 0.000 2.409 95 V HA 0.646 4.766 4.120 0.000 0.000 0.291 95 V C 0.460 176.521 176.094 -0.055 0.000 1.020 95 V CA -0.480 61.722 62.300 -0.163 0.000 0.848 95 V CB 1.559 33.238 31.823 -0.241 0.000 0.990 95 V HN 0.870 nan 8.190 nan 0.000 0.430 96 G N 2.972 111.789 108.800 0.029 0.000 2.432 96 G HA2 0.704 4.665 3.960 0.000 0.000 0.331 96 G HA3 0.704 4.665 3.960 0.000 0.000 0.331 96 G C -1.633 173.506 174.900 0.398 0.000 1.170 96 G CA -0.524 44.702 45.100 0.210 0.000 0.943 96 G HN 0.534 nan 8.290 nan 0.000 0.483 97 F N 2.206 122.328 119.950 0.287 0.000 2.493 97 F HA 0.594 5.121 4.527 0.000 0.000 0.329 97 F C 0.821 176.635 175.800 0.024 0.000 1.126 97 F CA 0.251 58.305 58.000 0.090 0.000 0.937 97 F CB 1.995 40.906 39.000 -0.148 0.000 1.146 97 F HN 0.847 nan 8.300 nan 0.000 0.442 98 S N 4.380 119.558 115.700 -0.870 0.000 4.137 98 S HA -0.401 4.070 4.470 0.000 0.000 0.550 98 S C 1.634 176.107 174.600 -0.212 0.000 1.887 98 S CA 1.977 59.802 58.200 -0.625 0.000 4.230 98 S CB -1.240 61.391 63.200 -0.948 0.000 0.378 98 S HN 0.911 nan 8.310 nan 0.000 0.490 99 M N 1.061 120.600 119.600 -0.101 0.000 2.143 99 M HA -0.151 4.329 4.480 0.000 0.000 0.258 99 M C 2.204 178.599 176.300 0.159 0.000 1.071 99 M CA 2.073 57.433 55.300 0.099 0.000 1.088 99 M CB -0.978 31.698 32.600 0.127 0.000 1.360 99 M HN 0.748 nan 8.290 nan 0.000 0.404 100 G N -0.397 108.448 108.800 0.075 0.000 2.462 100 G HA2 -0.252 3.709 3.960 0.000 0.000 0.220 100 G HA3 -0.252 3.709 3.960 0.000 0.000 0.220 100 G C 1.404 176.380 174.900 0.127 0.000 1.121 100 G CA 1.529 46.695 45.100 0.110 0.000 0.758 100 G HN 0.590 nan 8.290 nan 0.000 0.559 101 T N -1.609 113.001 114.554 0.094 0.000 3.007 101 T HA 0.103 4.453 4.350 0.000 0.000 0.270 101 T C 2.326 176.982 174.700 -0.073 0.000 1.107 101 T CA 1.444 63.626 62.100 0.138 0.000 1.118 101 T CB -0.202 68.796 68.868 0.217 0.000 0.889 101 T HN 0.196 nan 8.240 nan 0.000 0.506 102 G N 1.156 109.819 108.800 -0.228 0.000 2.394 102 G HA2 -0.066 3.894 3.960 0.000 0.000 0.215 102 G HA3 -0.066 3.894 3.960 0.000 0.000 0.215 102 G C 1.469 176.329 174.900 -0.065 0.000 1.165 102 G CA 0.512 45.186 45.100 -0.710 0.000 0.784 102 G HN 0.517 nan 8.290 nan 0.000 0.535 103 E N 0.029 120.438 120.200 0.347 0.000 2.085 103 E HA -0.091 4.259 4.350 0.000 0.000 0.194 103 E C 2.745 179.523 176.600 0.296 0.000 0.994 103 E CA 0.937 57.589 56.400 0.420 0.000 0.801 103 E CB -0.250 29.658 29.700 0.347 0.000 0.743 103 E HN 0.246 nan 8.360 nan 0.000 0.453 104 V N 0.708 120.736 119.914 0.190 0.000 2.343 104 V HA -0.290 3.831 4.120 0.000 0.000 0.247 104 V C 2.180 178.450 176.094 0.293 0.000 1.051 104 V CA 1.882 64.285 62.300 0.172 0.000 1.036 104 V CB -0.794 31.000 31.823 -0.048 0.000 0.654 104 V HN 0.378 nan 8.190 nan 0.000 0.451 105 A N 0.237 123.230 122.820 0.289 0.000 1.898 105 A HA -0.212 4.108 4.320 0.000 0.000 0.216 105 A C 2.310 180.045 177.584 0.251 0.000 1.181 105 A CA 1.987 54.178 52.037 0.256 0.000 0.620 105 A CB -0.488 18.504 19.000 -0.014 0.000 0.819 105 A HN 0.448 nan 8.150 nan 0.000 0.442 106 R N -1.320 119.349 120.500 0.283 0.000 2.075 106 R HA -0.124 4.216 4.340 0.000 0.000 0.232 106 R C 1.909 178.412 176.300 0.339 0.000 1.126 106 R CA 1.907 58.203 56.100 0.327 0.000 0.963 106 R CB -1.101 29.446 30.300 0.411 0.000 0.858 106 R HN 0.598 nan 8.270 nan 0.000 0.435 107 Y N -0.119 120.359 120.300 0.297 0.000 2.097 107 Y HA -0.192 4.359 4.550 0.000 0.000 0.282 107 Y C 1.927 178.016 175.900 0.316 0.000 1.152 107 Y CA 2.103 60.407 58.100 0.340 0.000 1.136 107 Y CB -0.421 38.150 38.460 0.185 0.000 0.975 107 Y HN -0.091 nan 8.280 nan 0.000 0.498 108 V N -0.584 119.495 119.914 0.275 0.000 2.343 108 V HA -0.306 3.814 4.120 0.000 0.000 0.247 108 V C 2.666 178.797 176.094 0.060 0.000 1.051 108 V CA 2.101 64.495 62.300 0.157 0.000 1.036 108 V CB -1.030 30.943 31.823 0.251 0.000 0.654 108 V HN 0.558 nan 8.190 nan 0.000 0.451 109 S N -0.686 115.072 115.700 0.096 0.000 2.348 109 S HA -0.199 4.272 4.470 0.000 0.000 0.221 109 S C 2.223 176.802 174.600 -0.036 0.000 1.033 109 S CA 2.282 60.510 58.200 0.047 0.000 1.010 109 S CB -0.229 63.020 63.200 0.081 0.000 0.891 109 S HN 0.610 nan 8.310 nan 0.000 0.442 110 S N -0.394 115.259 115.700 -0.078 0.000 2.348 110 S HA 0.089 4.559 4.470 0.000 0.000 0.219 110 S C 1.576 175.919 174.600 -0.429 0.000 1.033 110 S CA 1.156 59.190 58.200 -0.277 0.000 0.974 110 S CB -0.447 62.523 63.200 -0.383 0.000 0.868 110 S HN 0.712 nan 8.310 nan 0.000 0.459 111 Y N 1.350 121.457 120.300 -0.322 0.000 2.510 111 Y HA 0.365 4.916 4.550 0.000 0.000 0.273 111 Y C 1.575 177.305 175.900 -0.283 0.000 1.119 111 Y CA 0.233 58.106 58.100 -0.377 0.000 1.286 111 Y CB -0.235 37.778 38.460 -0.744 0.000 1.061 111 Y HN 0.407 nan 8.280 nan 0.000 0.542 112 G N 0.182 108.913 108.800 -0.115 0.000 2.757 112 G HA2 -0.202 3.758 3.960 0.000 0.000 0.638 112 G HA3 -0.202 3.758 3.960 0.000 0.000 0.638 112 G C 0.221 175.140 174.900 0.031 0.000 1.344 112 G CA -0.211 44.875 45.100 -0.023 0.000 0.855 112 G HN 0.374 nan 8.290 nan 0.000 0.537 113 T N -2.671 111.927 114.554 0.074 0.000 3.269 113 T HA 0.665 5.016 4.350 0.000 0.000 0.269 113 T C 1.860 176.621 174.700 0.102 0.000 0.993 113 T CA 0.985 63.157 62.100 0.119 0.000 0.909 113 T CB 0.790 69.726 68.868 0.114 0.000 1.115 113 T HN 2.023 nan 8.240 nan 0.000 0.543 114 A N 2.442 125.316 122.820 0.090 0.000 1.940 114 A HA -0.045 4.275 4.320 0.000 0.000 0.219 114 A C 2.390 180.022 177.584 0.079 0.000 1.176 114 A CA 0.952 53.033 52.037 0.074 0.000 0.631 114 A CB -0.367 18.672 19.000 0.065 0.000 0.814 114 A HN 0.544 nan 8.150 nan 0.000 0.446 115 R N -1.244 119.321 120.500 0.109 0.000 2.334 115 R HA 0.243 4.583 4.340 0.000 0.000 0.216 115 R C -0.620 175.725 176.300 0.075 0.000 0.905 115 R CA -0.076 56.075 56.100 0.085 0.000 1.064 115 R CB 0.361 30.719 30.300 0.096 0.000 1.046 115 R HN 0.308 nan 8.270 nan 0.000 0.508 116 I N 0.039 120.667 120.570 0.097 0.000 2.378 116 I HA 0.243 4.413 4.170 0.000 0.000 0.291 116 I C 0.872 177.027 176.117 0.064 0.000 0.992 116 I CA -0.460 60.891 61.300 0.085 0.000 1.154 116 I CB 1.409 39.495 38.000 0.143 0.000 1.315 116 I HN -0.038 nan 8.210 nan 0.000 0.448 117 A N 6.655 129.498 122.820 0.038 0.000 1.924 117 A HA 0.217 4.537 4.320 0.000 0.000 0.211 117 A C 0.811 178.411 177.584 0.028 0.000 1.198 117 A CA 0.883 52.933 52.037 0.023 0.000 0.657 117 A CB 0.374 19.373 19.000 -0.002 0.000 0.852 117 A HN 0.693 nan 8.150 nan 0.000 0.454 118 K N -1.224 119.196 120.400 0.033 0.000 2.533 118 K HA 0.548 4.868 4.320 0.000 0.000 0.272 118 K C -1.569 175.104 176.600 0.121 0.000 0.985 118 K CA -0.539 55.800 56.287 0.086 0.000 0.876 118 K CB 2.688 35.174 32.500 -0.023 0.000 1.452 118 K HN 0.250 nan 8.250 nan 0.000 0.439 119 V N -2.217 117.808 119.914 0.185 0.000 2.962 119 V HA 0.976 5.096 4.120 0.000 0.000 0.313 119 V C -1.285 174.750 176.094 -0.099 0.000 1.099 119 V CA -0.852 61.436 62.300 -0.021 0.000 0.971 119 V CB 1.669 33.406 31.823 -0.143 0.000 1.028 119 V HN 0.879 nan 8.190 nan 0.000 0.430 120 A N 2.938 125.564 122.820 -0.323 0.000 2.398 120 A HA 0.908 5.229 4.320 0.000 0.000 0.301 120 A C -1.451 175.899 177.584 -0.390 0.000 1.041 120 A CA -0.387 51.464 52.037 -0.310 0.000 0.711 120 A CB 1.364 20.276 19.000 -0.146 0.000 1.240 120 A HN 0.881 nan 8.150 nan 0.000 0.420 121 F N 2.567 122.523 119.950 0.009 0.000 2.382 121 F HA 0.478 5.005 4.527 0.000 0.000 0.361 121 F C -0.148 175.696 175.800 0.074 0.000 1.109 121 F CA -0.367 57.690 58.000 0.095 0.000 1.031 121 F CB 1.529 40.660 39.000 0.217 0.000 1.234 121 F HN 0.345 nan 8.300 nan 0.000 0.445 122 L N 3.547 124.912 121.223 0.236 0.000 2.296 122 L HA 0.638 4.979 4.340 0.000 0.000 0.286 122 L C 0.607 177.477 176.870 0.001 0.000 1.023 122 L CA -1.247 53.689 54.840 0.160 0.000 0.812 122 L CB 1.542 43.772 42.059 0.285 0.000 1.223 122 L HN 0.829 nan 8.230 nan 0.000 0.421 123 A N 2.602 125.311 122.820 -0.185 0.000 2.519 123 A HA -0.153 4.168 4.320 0.000 0.000 0.297 123 A C 0.566 178.025 177.584 -0.207 0.000 1.472 123 A CA 0.457 52.162 52.037 -0.554 0.000 0.739 123 A CB -1.957 16.536 19.000 -0.846 0.000 1.096 123 A HN 0.680 nan 8.150 nan 0.000 0.414 124 S N -0.433 115.361 115.700 0.157 0.000 2.593 124 S HA 0.486 4.956 4.470 0.000 0.000 0.269 124 S C 1.587 176.243 174.600 0.093 0.000 1.334 124 S CA 0.006 58.300 58.200 0.156 0.000 1.015 124 S CB 0.885 64.253 63.200 0.280 0.000 0.912 124 S HN 0.516 nan 8.310 nan 0.000 0.541 125 L N 0.227 121.426 121.223 -0.039 0.000 2.249 125 L HA 0.120 4.460 4.340 0.000 0.000 0.207 125 L C 0.735 177.586 176.870 -0.033 0.000 1.090 125 L CA 0.624 55.457 54.840 -0.010 0.000 0.802 125 L CB -0.257 41.809 42.059 0.012 0.000 0.947 125 L HN 0.554 nan 8.230 nan 0.000 0.453 126 E N 0.396 120.424 120.200 -0.287 0.000 2.418 126 E HA -0.042 4.308 4.350 0.000 0.000 0.261 126 E C -1.670 174.774 176.600 -0.259 0.000 1.070 126 E CA -0.789 55.333 56.400 -0.462 0.000 0.931 126 E CB 0.336 29.174 29.700 -1.438 0.000 0.954 126 E HN -0.039 nan 8.360 nan 0.000 0.439 127 P HA 0.107 nan 4.420 nan 0.000 0.228 127 P C -0.640 176.793 177.300 0.222 0.000 1.166 127 P CA 0.390 63.446 63.100 -0.074 0.000 0.812 127 P CB 0.557 32.249 31.700 -0.014 0.000 0.857 128 F N -0.301 119.668 119.950 0.032 0.000 3.127 128 F HA 0.209 4.736 4.527 0.000 0.000 0.356 128 F C 0.002 175.844 175.800 0.070 0.000 1.208 128 F CA -1.178 56.853 58.000 0.051 0.000 1.250 128 F CB -0.055 38.949 39.000 0.007 0.000 1.581 128 F HN -0.354 nan 8.300 nan 0.000 0.691 129 L N 3.554 124.849 121.223 0.120 0.000 2.376 129 L HA 0.037 4.377 4.340 0.000 0.000 0.219 129 L C 0.554 177.358 176.870 -0.109 0.000 1.133 129 L CA 0.463 55.333 54.840 0.050 0.000 0.816 129 L CB -0.017 42.187 42.059 0.241 0.000 0.933 129 L HN 0.441 nan 8.230 nan 0.000 0.449 130 L N 1.167 122.099 121.223 -0.485 0.000 2.360 130 L HA 0.060 4.400 4.340 0.000 0.000 0.276 130 L C 0.446 177.012 176.870 -0.505 0.000 1.121 130 L CA 0.368 54.925 54.840 -0.472 0.000 0.845 130 L CB 0.566 42.280 42.059 -0.574 0.000 1.143 130 L HN -0.091 nan 8.230 nan 0.000 0.452 131 K N 3.531 123.798 120.400 -0.222 0.000 2.310 131 K HA 0.361 4.681 4.320 0.000 0.000 0.290 131 K C -0.222 176.290 176.600 -0.147 0.000 1.077 131 K CA 0.016 56.198 56.287 -0.175 0.000 0.922 131 K CB 0.233 32.669 32.500 -0.107 0.000 1.057 131 K HN 0.851 nan 8.250 nan 0.000 0.479 132 T N -0.253 114.220 114.554 -0.135 0.000 2.724 132 T HA 0.277 4.627 4.350 0.000 0.000 0.274 132 T C 0.426 175.114 174.700 -0.021 0.000 0.984 132 T CA -0.597 61.469 62.100 -0.056 0.000 1.024 132 T CB 0.972 69.840 68.868 0.000 0.000 1.320 132 T HN 0.445 nan 8.240 nan 0.000 0.555 133 D N 0.745 121.148 120.400 0.005 0.000 2.123 133 D HA -0.038 4.602 4.640 0.000 0.000 0.200 133 D C 1.572 177.885 176.300 0.021 0.000 0.976 133 D CA 1.191 55.196 54.000 0.009 0.000 0.831 133 D CB -0.064 40.742 40.800 0.011 0.000 0.974 133 D HN 0.797 nan 8.370 nan 0.000 0.469 134 D N -0.293 120.135 120.400 0.046 0.000 2.349 134 D HA -0.080 4.560 4.640 0.000 0.000 0.224 134 D C -0.082 176.268 176.300 0.083 0.000 1.029 134 D CA 0.248 54.285 54.000 0.062 0.000 0.879 134 D CB -0.189 40.654 40.800 0.072 0.000 0.906 134 D HN 0.058 nan 8.370 nan 0.000 0.528 135 N N 0.458 119.193 118.700 0.059 0.000 2.716 135 N HA 0.167 4.907 4.740 0.000 0.000 0.245 135 N C -2.184 173.306 175.510 -0.033 0.000 1.495 135 N CA -1.283 51.790 53.050 0.038 0.000 0.759 135 N CB 1.454 39.975 38.487 0.057 0.000 1.261 135 N HN -0.235 nan 8.380 nan 0.000 0.515 136 P HA -0.057 nan 4.420 nan 0.000 0.225 136 P C 0.068 177.344 177.300 -0.041 0.000 1.148 136 P CA 0.998 64.078 63.100 -0.032 0.000 0.779 136 P CB 0.452 32.141 31.700 -0.018 0.000 0.780 137 D N -0.097 120.283 120.400 -0.033 0.000 2.355 137 D HA 0.036 4.677 4.640 0.000 0.000 0.218 137 D C 1.405 177.672 176.300 -0.055 0.000 1.004 137 D CA 0.353 54.333 54.000 -0.033 0.000 0.880 137 D CB -0.190 40.605 40.800 -0.009 0.000 0.911 137 D HN 0.138 nan 8.370 nan 0.000 0.528 138 G N 0.203 108.943 108.800 -0.100 0.000 2.630 138 G HA2 0.215 4.175 3.960 0.000 0.000 0.236 138 G HA3 0.215 4.175 3.960 0.000 0.000 0.236 138 G C 1.040 175.884 174.900 -0.092 0.000 1.248 138 G CA 0.195 45.209 45.100 -0.143 0.000 0.844 138 G HN 0.119 nan 8.290 nan 0.000 0.588 139 A N 0.589 123.375 122.820 -0.056 0.000 2.021 139 A HA 0.649 4.969 4.320 0.000 0.000 0.216 139 A C 1.313 178.798 177.584 -0.165 0.000 1.163 139 A CA 1.813 53.801 52.037 -0.083 0.000 0.676 139 A CB -0.141 18.837 19.000 -0.036 0.000 0.818 139 A HN 2.063 nan 8.150 nan 0.000 0.453 140 A N -1.336 121.423 122.820 -0.101 0.000 2.597 140 A HA 0.634 4.954 4.320 0.000 0.000 0.292 140 A C -3.240 174.355 177.584 0.018 0.000 1.057 140 A CA -1.173 50.760 52.037 -0.174 0.000 0.674 140 A CB 0.700 19.333 19.000 -0.611 0.000 1.278 140 A HN 0.002 nan 8.150 nan 0.000 0.416 141 P HA 0.261 nan 4.420 nan 0.000 0.278 141 P C 0.374 177.743 177.300 0.114 0.000 1.266 141 P CA -0.277 62.837 63.100 0.023 0.000 0.807 141 P CB 1.073 32.771 31.700 -0.004 0.000 1.094 142 K N 0.670 121.074 120.400 0.008 0.000 2.113 142 K HA -0.198 4.123 4.320 0.000 0.000 0.208 142 K C 1.772 178.418 176.600 0.077 0.000 1.047 142 K CA 1.764 58.026 56.287 -0.042 0.000 0.928 142 K CB -0.153 32.261 32.500 -0.144 0.000 0.716 142 K HN 0.379 nan 8.250 nan 0.000 0.446 143 E N 0.161 120.395 120.200 0.056 0.000 2.209 143 E HA -0.235 4.115 4.350 0.000 0.000 0.196 143 E C 1.923 178.551 176.600 0.047 0.000 0.993 143 E CA 1.036 57.461 56.400 0.042 0.000 0.819 143 E CB -0.622 29.095 29.700 0.028 0.000 0.745 143 E HN 0.452 nan 8.360 nan 0.000 0.477 144 F N 1.221 121.111 119.950 -0.100 0.000 2.146 144 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 144 F C 1.912 177.552 175.800 -0.266 0.000 1.096 144 F CA 1.206 59.071 58.000 -0.225 0.000 1.275 144 F CB -0.243 38.524 39.000 -0.388 0.000 1.008 144 F HN -0.167 nan 8.300 nan 0.000 0.480 145 F N 0.712 120.667 119.950 0.008 0.000 2.259 145 F HA -0.107 4.420 4.527 0.001 0.000 0.298 145 F C 2.240 177.958 175.800 -0.137 0.000 1.088 145 F CA 1.160 59.123 58.000 -0.063 0.000 1.358 145 F CB -0.845 38.259 39.000 0.174 0.000 1.040 145 F HN -0.065 nan 8.300 nan 0.000 0.505 146 D N 0.046 120.487 120.400 0.068 0.000 2.178 146 D HA -0.123 4.517 4.640 0.000 0.000 0.201 146 D C 2.502 178.741 176.300 -0.103 0.000 0.980 146 D CA 1.379 55.371 54.000 -0.015 0.000 0.842 146 D CB -0.786 40.010 40.800 -0.008 0.000 0.948 146 D HN 0.343 nan 8.370 nan 0.000 0.472 147 G N 0.714 109.420 108.800 -0.157 0.000 2.402 147 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 147 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 147 G C 1.800 176.565 174.900 -0.226 0.000 1.162 147 G CA 0.219 45.206 45.100 -0.188 0.000 0.777 147 G HN 0.266 nan 8.290 nan 0.000 0.539 148 I N 0.416 120.800 120.570 -0.310 0.000 2.252 148 I HA -0.143 4.028 4.170 0.000 0.000 0.245 148 I C 2.761 178.664 176.117 -0.358 0.000 1.102 148 I CA 0.410 61.538 61.300 -0.286 0.000 1.385 148 I CB -0.293 37.535 38.000 -0.286 0.000 1.064 148 I HN 0.007 nan 8.210 nan 0.000 0.414 149 V N 1.229 120.956 119.914 -0.311 0.000 2.332 149 V HA -0.340 3.780 4.120 0.000 0.000 0.248 149 V C 2.753 178.678 176.094 -0.282 0.000 1.055 149 V CA 2.130 64.237 62.300 -0.322 0.000 1.038 149 V CB -1.110 30.569 31.823 -0.241 0.000 0.651 149 V HN 0.519 nan 8.190 nan 0.000 0.450 150 A N -0.145 122.551 122.820 -0.206 0.000 1.933 150 A HA -0.100 4.220 4.320 0.000 0.000 0.218 150 A C 2.410 179.893 177.584 -0.169 0.000 1.175 150 A CA 2.080 54.020 52.037 -0.161 0.000 0.628 150 A CB -0.725 18.209 19.000 -0.111 0.000 0.814 150 A HN 0.585 nan 8.150 nan 0.000 0.444 151 A N -0.641 122.070 122.820 -0.182 0.000 1.930 151 A HA 0.049 4.369 4.320 0.000 0.000 0.217 151 A C 2.202 179.628 177.584 -0.263 0.000 1.175 151 A CA 1.687 53.648 52.037 -0.126 0.000 0.627 151 A CB -0.786 18.223 19.000 0.015 0.000 0.815 151 A HN 0.375 nan 8.150 nan 0.000 0.443 152 V N 0.265 119.856 119.914 -0.538 0.000 2.358 152 V HA -0.235 3.886 4.120 0.000 0.000 0.246 152 V C 2.312 178.178 176.094 -0.380 0.000 1.047 152 V CA 2.207 64.105 62.300 -0.670 0.000 1.035 152 V CB -0.655 30.697 31.823 -0.784 0.000 0.658 152 V HN 0.535 nan 8.190 nan 0.000 0.452 153 K N 0.458 120.685 120.400 -0.289 0.000 2.283 153 K HA -0.034 4.286 4.320 0.000 0.000 0.202 153 K C 2.193 178.712 176.600 -0.136 0.000 1.048 153 K CA 1.242 57.413 56.287 -0.192 0.000 0.948 153 K CB -0.285 32.118 32.500 -0.162 0.000 0.742 153 K HN 0.485 nan 8.250 nan 0.000 0.458 154 A N 1.206 123.951 122.820 -0.125 0.000 1.929 154 A HA -0.100 4.220 4.320 0.000 0.000 0.216 154 A C 0.546 178.102 177.584 -0.047 0.000 1.176 154 A CA 1.172 53.169 52.037 -0.068 0.000 0.628 154 A CB 0.240 19.214 19.000 -0.044 0.000 0.816 154 A HN 0.284 nan 8.150 nan 0.000 0.444 155 D N -2.041 118.316 120.400 -0.072 0.000 2.329 155 D HA 0.024 4.664 4.640 0.000 0.000 0.217 155 D C 0.788 177.014 176.300 -0.122 0.000 1.317 155 D CA -0.100 53.881 54.000 -0.031 0.000 0.928 155 D CB -0.040 40.798 40.800 0.063 0.000 1.544 155 D HN 0.337 nan 8.370 nan 0.000 0.499 156 R N 1.554 121.837 120.500 -0.362 0.000 2.115 156 R HA -0.131 4.209 4.340 0.000 0.000 0.230 156 R C 0.740 176.576 176.300 -0.774 0.000 1.111 156 R CA 1.027 56.727 56.100 -0.666 0.000 0.976 156 R CB -0.485 29.356 30.300 -0.765 0.000 0.870 156 R HN 0.288 nan 8.270 nan 0.000 0.445 157 Y N 1.578 121.824 120.300 -0.090 0.000 2.145 157 Y HA -0.017 4.533 4.550 0.000 0.000 0.286 157 Y C 2.902 179.031 175.900 0.382 0.000 1.145 157 Y CA 1.193 59.434 58.100 0.235 0.000 1.148 157 Y CB -0.625 38.068 38.460 0.387 0.000 0.981 157 Y HN 0.221 nan 8.280 nan 0.000 0.507 158 A N -0.377 122.656 122.820 0.356 0.000 1.969 158 A HA -0.168 4.152 4.320 0.000 0.000 0.218 158 A C 2.117 179.830 177.584 0.216 0.000 1.169 158 A CA 1.162 53.367 52.037 0.281 0.000 0.635 158 A CB -1.332 17.781 19.000 0.188 0.000 0.810 158 A HN 0.517 nan 8.150 nan 0.000 0.445 159 F N -0.102 119.828 119.950 -0.033 0.000 2.126 159 F HA -0.244 4.283 4.527 0.001 0.000 0.299 159 F C 1.980 177.803 175.800 0.039 0.000 1.096 159 F CA 1.799 59.755 58.000 -0.074 0.000 1.255 159 F CB -0.389 38.455 39.000 -0.260 0.000 0.997 159 F HN 0.306 nan 8.300 nan 0.000 0.479 160 Y N 0.840 121.223 120.300 0.138 0.000 2.224 160 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 160 Y C 2.704 178.721 175.900 0.196 0.000 1.146 160 Y CA 1.521 59.626 58.100 0.009 0.000 1.182 160 Y CB -1.697 36.829 38.460 0.110 0.000 0.983 160 Y HN 0.045 nan 8.280 nan 0.000 0.524 161 T N -0.465 114.389 114.554 0.500 0.000 2.622 161 T HA -0.210 4.140 4.350 0.000 0.000 0.266 161 T C 2.343 177.176 174.700 0.222 0.000 1.047 161 T CA 1.757 64.095 62.100 0.396 0.000 1.159 161 T CB -1.062 67.962 68.868 0.259 0.000 0.863 161 T HN 0.565 nan 8.240 nan 0.000 0.422 162 G N 0.421 109.269 108.800 0.079 0.000 2.440 162 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 162 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 162 G C 1.391 176.272 174.900 -0.032 0.000 1.154 162 G CA 0.569 45.678 45.100 0.014 0.000 0.767 162 G HN 0.462 nan 8.290 nan 0.000 0.552 163 F N 0.682 120.405 119.950 -0.379 0.000 2.126 163 F HA 0.008 4.536 4.527 0.000 0.000 0.299 163 F C 2.159 177.872 175.800 -0.145 0.000 1.096 163 F CA 1.240 59.009 58.000 -0.385 0.000 1.255 163 F CB -0.138 38.423 39.000 -0.731 0.000 0.997 163 F HN 0.109 nan 8.300 nan 0.000 0.479 164 F N 0.381 120.415 119.950 0.140 0.000 2.325 164 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 164 F C 2.395 178.296 175.800 0.169 0.000 1.090 164 F CA 0.867 58.933 58.000 0.109 0.000 1.392 164 F CB -1.269 37.865 39.000 0.224 0.000 1.053 164 F HN 0.048 nan 8.300 nan 0.000 0.521 165 N N 0.471 119.338 118.700 0.277 0.000 2.069 165 N HA -0.190 4.550 4.740 0.000 0.000 0.191 165 N C 1.272 176.875 175.510 0.154 0.000 1.031 165 N CA 1.815 54.986 53.050 0.202 0.000 0.852 165 N CB -0.168 38.393 38.487 0.124 0.000 1.018 165 N HN 0.221 nan 8.380 nan 0.000 0.423 166 D N -0.434 119.999 120.400 0.055 0.000 2.289 166 D HA -0.058 4.582 4.640 0.000 0.000 0.207 166 D C 1.577 177.866 176.300 -0.019 0.000 0.966 166 D CA 0.115 54.115 54.000 0.001 0.000 0.868 166 D CB -0.292 40.470 40.800 -0.062 0.000 0.943 166 D HN 0.230 nan 8.370 nan 0.000 0.514 167 F N 0.302 120.090 119.950 -0.272 0.000 2.146 167 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 167 F C 1.345 177.063 175.800 -0.137 0.000 1.096 167 F CA 1.311 59.133 58.000 -0.296 0.000 1.275 167 F CB -0.012 38.726 39.000 -0.436 0.000 1.008 167 F HN -0.097 nan 8.300 nan 0.000 0.480 168 Y N 0.020 120.550 120.300 0.384 0.000 2.458 168 Y HA 0.234 4.784 4.550 0.000 0.000 0.256 168 Y C 0.379 176.376 175.900 0.162 0.000 1.159 168 Y CA -0.492 57.770 58.100 0.270 0.000 1.261 168 Y CB -0.779 37.849 38.460 0.280 0.000 1.119 168 Y HN -0.036 nan 8.280 nan 0.000 0.524 169 N N 0.423 119.270 118.700 0.245 0.000 2.696 169 N HA -0.210 4.530 4.740 0.000 0.000 0.256 169 N C 0.555 176.169 175.510 0.175 0.000 1.031 169 N CA 0.534 53.685 53.050 0.167 0.000 0.730 169 N CB -1.441 37.128 38.487 0.136 0.000 0.894 169 N HN 0.404 nan 8.380 nan 0.000 0.544 170 L N -0.173 121.163 121.223 0.189 0.000 2.275 170 L HA -0.154 4.187 4.340 0.000 0.000 0.215 170 L C 2.147 179.075 176.870 0.097 0.000 1.119 170 L CA 1.385 56.314 54.840 0.148 0.000 0.790 170 L CB -0.254 41.894 42.059 0.149 0.000 0.919 170 L HN 0.409 nan 8.230 nan 0.000 0.443 171 D N 0.611 121.064 120.400 0.088 0.000 2.218 171 D HA -0.270 4.370 4.640 0.000 0.000 0.204 171 D C 1.505 177.841 176.300 0.060 0.000 0.976 171 D CA 1.680 55.719 54.000 0.064 0.000 0.853 171 D CB -0.063 40.771 40.800 0.058 0.000 0.939 171 D HN 0.675 nan 8.370 nan 0.000 0.481 172 E N -0.551 119.693 120.200 0.072 0.000 2.372 172 E HA 0.035 4.385 4.350 0.000 0.000 0.201 172 E C 1.211 177.852 176.600 0.068 0.000 0.938 172 E CA -0.143 56.297 56.400 0.067 0.000 0.944 172 E CB -0.086 29.658 29.700 0.073 0.000 0.937 172 E HN 0.013 nan 8.360 nan 0.000 0.495 173 N N 0.828 119.580 118.700 0.086 0.000 2.322 173 N HA 0.091 4.831 4.740 0.000 0.000 0.181 173 N C 0.252 175.790 175.510 0.047 0.000 1.088 173 N CA -0.118 52.977 53.050 0.076 0.000 0.885 173 N CB 0.561 39.121 38.487 0.122 0.000 1.013 173 N HN 0.143 nan 8.380 nan 0.000 0.472 174 L N 1.173 122.422 121.223 0.043 0.000 2.534 174 L HA 0.245 4.585 4.340 0.000 0.000 0.271 174 L C 1.254 178.128 176.870 0.007 0.000 1.178 174 L CA 0.992 55.840 54.840 0.013 0.000 0.907 174 L CB -0.126 41.943 42.059 0.017 0.000 1.164 174 L HN 0.468 nan 8.230 nan 0.000 0.482 175 G N 1.927 110.725 108.800 -0.003 0.000 2.213 175 G HA2 -0.352 3.608 3.960 0.000 0.000 0.236 175 G HA3 -0.352 3.608 3.960 0.000 0.000 0.236 175 G C 0.661 175.562 174.900 0.002 0.000 0.991 175 G CA 0.962 46.060 45.100 -0.002 0.000 0.629 175 G HN 0.968 nan 8.290 nan 0.000 0.517 176 T N -3.008 111.549 114.554 0.005 0.000 3.221 176 T HA 0.318 4.668 4.350 0.000 0.000 0.250 176 T C 1.877 176.572 174.700 -0.008 0.000 0.988 176 T CA 0.837 62.935 62.100 -0.002 0.000 1.163 176 T CB 0.151 69.017 68.868 -0.003 0.000 1.098 176 T HN 0.223 nan 8.240 nan 0.000 0.422 177 R N 0.166 120.666 120.500 -0.000 0.000 2.265 177 R HA 0.572 4.912 4.340 0.000 0.000 0.194 177 R C -0.041 176.315 176.300 0.093 0.000 0.931 177 R CA 0.124 56.219 56.100 -0.008 0.000 1.032 177 R CB 0.537 30.807 30.300 -0.049 0.000 0.980 177 R HN 0.417 nan 8.270 nan 0.000 0.497 178 I N 0.734 121.350 120.570 0.076 0.000 2.656 178 I HA 0.165 4.335 4.170 0.000 0.000 0.292 178 I C -0.737 175.363 176.117 -0.028 0.000 1.144 178 I CA -0.705 60.632 61.300 0.060 0.000 1.038 178 I CB 2.050 39.958 38.000 -0.154 0.000 1.244 178 I HN -0.002 nan 8.210 nan 0.000 0.420 179 S N 3.899 119.575 115.700 -0.040 0.000 2.632 179 S HA 0.352 4.822 4.470 0.000 0.000 0.271 179 S C 0.781 175.299 174.600 -0.136 0.000 1.260 179 S CA -0.446 57.716 58.200 -0.063 0.000 1.010 179 S CB 1.729 64.915 63.200 -0.024 0.000 0.965 179 S HN 0.792 nan 8.310 nan 0.000 0.534 180 E N 0.820 120.961 120.200 -0.098 0.000 2.130 180 E HA -0.210 4.140 4.350 0.000 0.000 0.196 180 E C 1.670 178.184 176.600 -0.142 0.000 0.998 180 E CA 1.766 58.101 56.400 -0.108 0.000 0.806 180 E CB -0.120 29.535 29.700 -0.075 0.000 0.738 180 E HN 0.794 nan 8.360 nan 0.000 0.459 181 E N 0.078 120.200 120.200 -0.129 0.000 2.106 181 E HA -0.146 4.204 4.350 0.000 0.000 0.192 181 E C 1.825 178.292 176.600 -0.220 0.000 0.984 181 E CA 1.096 57.414 56.400 -0.136 0.000 0.806 181 E CB -0.111 29.534 29.700 -0.093 0.000 0.750 181 E HN 0.281 nan 8.360 nan 0.000 0.458 182 A N 0.450 123.081 122.820 -0.315 0.000 1.969 182 A HA -0.121 4.199 4.320 0.000 0.000 0.218 182 A C 2.402 179.637 177.584 -0.581 0.000 1.169 182 A CA 1.087 52.775 52.037 -0.583 0.000 0.635 182 A CB -0.507 17.937 19.000 -0.926 0.000 0.810 182 A HN 0.147 nan 8.150 nan 0.000 0.445 183 V N 0.070 119.705 119.914 -0.466 0.000 2.358 183 V HA -0.231 3.890 4.120 0.000 0.000 0.246 183 V C 2.605 178.541 176.094 -0.264 0.000 1.047 183 V CA 2.133 64.196 62.300 -0.395 0.000 1.035 183 V CB -0.817 30.864 31.823 -0.237 0.000 0.658 183 V HN 0.678 nan 8.190 nan 0.000 0.452 184 R N 0.718 121.110 120.500 -0.179 0.000 2.091 184 R HA -0.251 4.089 4.340 0.000 0.000 0.238 184 R C 2.194 178.468 176.300 -0.043 0.000 1.136 184 R CA 2.323 58.376 56.100 -0.078 0.000 0.959 184 R CB -0.420 29.826 30.300 -0.091 0.000 0.856 184 R HN 0.619 nan 8.270 nan 0.000 0.437 185 N N -0.134 118.476 118.700 -0.149 0.000 2.120 185 N HA -0.117 4.623 4.740 0.000 0.000 0.188 185 N C 1.501 176.903 175.510 -0.179 0.000 1.024 185 N CA 2.040 55.003 53.050 -0.145 0.000 0.852 185 N CB -0.091 38.270 38.487 -0.209 0.000 1.003 185 N HN 0.090 nan 8.380 nan 0.000 0.424 186 S N -0.900 114.606 115.700 -0.323 0.000 2.368 186 S HA -0.118 4.352 4.470 0.000 0.000 0.225 186 S C 1.387 175.771 174.600 -0.360 0.000 1.030 186 S CA 1.016 58.938 58.200 -0.463 0.000 0.999 186 S CB -0.567 62.098 63.200 -0.892 0.000 0.844 186 S HN 0.596 nan 8.310 nan 0.000 0.459 187 W N 3.001 124.070 121.300 -0.385 0.000 2.358 187 W HA -0.111 4.550 4.660 0.002 0.000 0.303 187 W C 1.806 178.308 176.519 -0.029 0.000 1.208 187 W CA 1.215 58.538 57.345 -0.036 0.000 1.274 187 W CB -0.366 29.131 29.460 0.060 0.000 1.138 187 W HN 0.204 nan 8.180 nan 0.000 0.515 188 N N -0.435 118.401 118.700 0.227 0.000 2.120 188 N HA -0.149 4.591 4.740 0.000 0.000 0.188 188 N C 1.623 177.054 175.510 -0.131 0.000 1.024 188 N CA 2.309 55.416 53.050 0.096 0.000 0.852 188 N CB -1.063 37.502 38.487 0.129 0.000 1.003 188 N HN 0.119 nan 8.380 nan 0.000 0.424 189 T N 0.988 115.460 114.554 -0.136 0.000 2.720 189 T HA -0.085 4.266 4.350 0.000 0.000 0.268 189 T C 1.953 176.506 174.700 -0.245 0.000 1.037 189 T CA 1.441 63.448 62.100 -0.154 0.000 1.144 189 T CB -0.368 68.421 68.868 -0.131 0.000 0.864 189 T HN 0.339 nan 8.240 nan 0.000 0.444 190 A N 1.424 124.006 122.820 -0.397 0.000 1.902 190 A HA 0.155 4.475 4.320 0.000 0.000 0.217 190 A C 2.589 179.713 177.584 -0.767 0.000 1.181 190 A CA 1.783 53.379 52.037 -0.736 0.000 0.623 190 A CB -1.012 17.225 19.000 -1.271 0.000 0.818 190 A HN 0.515 nan 8.150 nan 0.000 0.443 191 A N 0.058 122.457 122.820 -0.702 0.000 2.119 191 A HA 0.027 4.347 4.320 0.000 0.000 0.217 191 A C 2.328 179.861 177.584 -0.085 0.000 1.153 191 A CA 1.841 53.690 52.037 -0.314 0.000 0.692 191 A CB -0.695 17.969 19.000 -0.560 0.000 0.799 191 A HN 0.968 nan 8.150 nan 0.000 0.458 192 S N -0.443 115.178 115.700 -0.132 0.000 2.496 192 S HA 0.262 4.732 4.470 0.000 0.000 0.224 192 S C 1.196 175.763 174.600 -0.055 0.000 0.996 192 S CA 0.403 58.571 58.200 -0.053 0.000 0.927 192 S CB -0.651 62.516 63.200 -0.055 0.000 0.774 192 S HN 0.636 nan 8.310 nan 0.000 0.524 193 G N 0.587 109.320 108.800 -0.110 0.000 2.606 193 G HA2 0.480 4.440 3.960 0.000 0.000 0.252 193 G HA3 0.480 4.440 3.960 0.000 0.000 0.252 193 G C 0.329 175.138 174.900 -0.151 0.000 1.206 193 G CA -0.318 44.680 45.100 -0.170 0.000 0.861 193 G HN 0.535 nan 8.290 nan 0.000 0.561 194 G N -0.791 107.867 108.800 -0.238 0.000 2.441 194 G HA2 0.339 4.299 3.960 0.000 0.000 0.243 194 G HA3 0.339 4.299 3.960 0.000 0.000 0.243 194 G C 0.732 175.532 174.900 -0.167 0.000 1.281 194 G CA 0.140 45.144 45.100 -0.160 0.000 0.854 194 G HN 0.726 nan 8.290 nan 0.000 0.560 195 F N 1.643 121.556 119.950 -0.062 0.000 2.186 195 F HA 0.056 4.583 4.527 0.000 0.000 0.299 195 F C 1.844 177.577 175.800 -0.112 0.000 1.090 195 F CA 0.752 58.697 58.000 -0.092 0.000 1.307 195 F CB -0.433 38.539 39.000 -0.047 0.000 1.019 195 F HN 0.389 nan 8.300 nan 0.000 0.489 196 F N 1.615 120.827 119.950 -1.232 0.000 2.128 196 F HA 0.106 4.633 4.527 0.000 0.000 0.295 196 F C 2.481 177.872 175.800 -0.682 0.000 1.100 196 F CA 1.234 58.688 58.000 -0.910 0.000 1.260 196 F CB -0.806 37.628 39.000 -0.943 0.000 1.009 196 F HN 0.065 nan 8.300 nan 0.000 0.476 197 A N 0.351 122.851 122.820 -0.533 0.000 1.940 197 A HA -0.106 4.214 4.320 0.000 0.000 0.219 197 A C 2.378 179.747 177.584 -0.358 0.000 1.176 197 A CA 1.703 53.281 52.037 -0.766 0.000 0.631 197 A CB -1.523 17.061 19.000 -0.694 0.000 0.814 197 A HN 0.476 nan 8.150 nan 0.000 0.446 198 A N -0.330 122.340 122.820 -0.250 0.000 1.908 198 A HA 0.133 4.453 4.320 0.000 0.000 0.218 198 A C 2.381 179.916 177.584 -0.083 0.000 1.181 198 A CA 2.155 54.222 52.037 0.050 0.000 0.627 198 A CB -0.770 18.222 19.000 -0.013 0.000 0.818 198 A HN 1.104 nan 8.150 nan 0.000 0.445 199 A N -1.230 121.394 122.820 -0.327 0.000 2.132 199 A HA 0.515 4.835 4.320 0.000 0.000 0.213 199 A C 2.201 179.500 177.584 -0.476 0.000 1.154 199 A CA 1.218 53.001 52.037 -0.422 0.000 0.753 199 A CB -0.449 18.290 19.000 -0.437 0.000 0.826 199 A HN 0.885 nan 8.150 nan 0.000 0.469 200 A N -0.247 122.251 122.820 -0.535 0.000 2.021 200 A HA 0.415 4.735 4.320 0.000 0.000 0.216 200 A C 2.321 179.737 177.584 -0.281 0.000 1.163 200 A CA 1.272 53.042 52.037 -0.445 0.000 0.676 200 A CB -0.637 18.069 19.000 -0.491 0.000 0.818 200 A HN 0.816 nan 8.150 nan 0.000 0.453 201 A N 0.863 123.560 122.820 -0.205 0.000 1.902 201 A HA -0.034 4.286 4.320 0.000 0.000 0.217 201 A C 0.097 177.283 177.584 -0.664 0.000 1.181 201 A CA 1.835 53.815 52.037 -0.096 0.000 0.623 201 A CB -1.611 17.562 19.000 0.288 0.000 0.818 201 A HN 0.425 nan 8.150 nan 0.000 0.443 202 P HA -0.149 nan 4.420 nan 0.000 0.219 202 P C 1.641 178.383 177.300 -0.930 0.000 1.146 202 P CA 1.964 63.978 63.100 -1.810 0.000 0.808 202 P CB -0.356 30.593 31.700 -1.252 0.000 0.779 203 T N -4.180 110.038 114.554 -0.560 0.000 2.962 203 T HA -0.123 4.227 4.350 0.000 0.000 0.270 203 T C 1.674 175.978 174.700 -0.659 0.000 1.088 203 T CA 1.792 63.612 62.100 -0.467 0.000 1.127 203 T CB -1.612 67.095 68.868 -0.268 0.000 0.883 203 T HN 0.204 nan 8.240 nan 0.000 0.493 204 T N -2.744 111.593 114.554 -0.362 0.000 3.067 204 T HA 0.010 4.360 4.350 0.000 0.000 0.261 204 T C 1.467 176.286 174.700 0.198 0.000 1.110 204 T CA -0.095 61.964 62.100 -0.069 0.000 1.113 204 T CB -0.587 68.378 68.868 0.162 0.000 0.917 204 T HN 0.418 nan 8.240 nan 0.000 0.499 205 W N 2.541 123.805 121.300 -0.060 0.000 2.392 205 W HA 0.075 4.735 4.660 -0.000 0.000 0.279 205 W C 1.488 178.012 176.519 0.008 0.000 1.225 205 W CA -0.181 57.212 57.345 0.080 0.000 1.233 205 W CB -1.232 28.305 29.460 0.127 0.000 1.122 205 W HN 0.647 nan 8.180 nan 0.000 0.561 206 Y N -0.966 119.332 120.300 -0.003 0.000 2.583 206 Y HA 0.498 5.048 4.550 0.000 0.000 0.294 206 Y C 0.626 176.586 175.900 0.100 0.000 1.170 206 Y CA -0.917 57.132 58.100 -0.085 0.000 1.265 206 Y CB -1.499 36.678 38.460 -0.472 0.000 1.119 206 Y HN -0.399 nan 8.280 nan 0.000 0.522 207 T N 2.043 116.572 114.554 -0.043 0.000 2.946 207 T HA -0.092 4.258 4.350 0.000 0.000 0.311 207 T C -0.243 174.156 174.700 -0.501 0.000 1.063 207 T CA 0.218 62.134 62.100 -0.307 0.000 1.139 207 T CB 0.244 68.815 68.868 -0.494 0.000 0.994 207 T HN 0.375 nan 8.240 nan 0.000 0.547 208 D N 1.272 121.277 120.400 -0.657 0.000 2.316 208 D HA 0.161 4.801 4.640 0.000 0.000 0.245 208 D C -0.289 175.567 176.300 -0.739 0.000 1.171 208 D CA -0.575 52.884 54.000 -0.901 0.000 0.856 208 D CB 0.178 40.243 40.800 -1.224 0.000 1.090 208 D HN 0.398 nan 8.370 nan 0.000 0.476 209 F N 2.385 122.203 119.950 -0.221 0.000 2.639 209 F HA 0.298 4.825 4.527 0.000 0.000 0.300 209 F C 2.071 177.764 175.800 -0.178 0.000 1.109 209 F CA -0.404 57.480 58.000 -0.194 0.000 1.335 209 F CB 0.191 39.054 39.000 -0.227 0.000 1.014 209 F HN 0.248 nan 8.300 nan 0.000 0.537 210 R N 0.403 120.857 120.500 -0.076 0.000 2.120 210 R HA -0.089 4.251 4.340 0.000 0.000 0.234 210 R C 2.280 178.560 176.300 -0.033 0.000 1.123 210 R CA 1.232 57.306 56.100 -0.044 0.000 0.975 210 R CB -0.358 29.908 30.300 -0.058 0.000 0.866 210 R HN 0.288 nan 8.270 nan 0.000 0.446 211 A N 0.798 123.584 122.820 -0.057 0.000 2.119 211 A HA -0.082 4.238 4.320 0.000 0.000 0.216 211 A C 1.145 178.731 177.584 0.002 0.000 1.152 211 A CA 1.026 53.042 52.037 -0.035 0.000 0.708 211 A CB 0.041 19.004 19.000 -0.061 0.000 0.805 211 A HN 0.138 nan 8.150 nan 0.000 0.460 212 D N 0.009 120.430 120.400 0.035 0.000 2.213 212 D HA 0.010 4.650 4.640 0.000 0.000 0.205 212 D C 1.812 178.161 176.300 0.081 0.000 0.961 212 D CA 0.591 54.638 54.000 0.077 0.000 0.853 212 D CB -0.147 40.747 40.800 0.158 0.000 0.967 212 D HN 0.499 nan 8.370 nan 0.000 0.496 213 I N 1.681 122.287 120.570 0.061 0.000 2.208 213 I HA -0.205 3.965 4.170 0.000 0.000 0.245 213 I C -0.651 175.525 176.117 0.099 0.000 1.097 213 I CA 1.150 62.500 61.300 0.084 0.000 1.363 213 I CB -1.431 36.608 38.000 0.066 0.000 1.051 213 I HN -0.017 nan 8.210 nan 0.000 0.413 214 P HA -0.124 nan 4.420 nan 0.000 0.225 214 P C 1.014 178.352 177.300 0.064 0.000 1.148 214 P CA 1.116 64.252 63.100 0.059 0.000 0.779 214 P CB -0.137 31.584 31.700 0.035 0.000 0.780 215 R N -0.688 119.854 120.500 0.071 0.000 2.299 215 R HA 0.157 4.497 4.340 0.000 0.000 0.197 215 R C 0.781 177.143 176.300 0.104 0.000 0.971 215 R CA 0.019 56.161 56.100 0.071 0.000 1.030 215 R CB -0.687 29.647 30.300 0.057 0.000 0.932 215 R HN 0.310 nan 8.270 nan 0.000 0.477 216 I N 4.248 124.901 120.570 0.138 0.000 2.483 216 I HA -0.071 4.099 4.170 0.000 0.000 0.291 216 I C 0.434 176.636 176.117 0.142 0.000 1.112 216 I CA 0.219 61.626 61.300 0.179 0.000 1.350 216 I CB 0.396 38.550 38.000 0.255 0.000 1.419 216 I HN 0.035 nan 8.210 nan 0.000 0.523 217 D N 6.070 126.545 120.400 0.124 0.000 2.538 217 D HA 0.126 4.766 4.640 0.000 0.000 0.231 217 D C -0.040 176.321 176.300 0.101 0.000 1.229 217 D CA -0.113 53.947 54.000 0.099 0.000 0.828 217 D CB 0.041 40.886 40.800 0.076 0.000 1.035 217 D HN 0.237 nan 8.370 nan 0.000 0.495 218 V N -4.009 115.980 119.914 0.126 0.000 3.074 218 V HA 0.742 4.863 4.120 0.000 0.000 0.314 218 V C -2.814 173.375 176.094 0.157 0.000 1.117 218 V CA -2.529 59.844 62.300 0.122 0.000 1.014 218 V CB 1.158 33.052 31.823 0.118 0.000 1.057 218 V HN -0.283 nan 8.190 nan 0.000 0.438 219 P HA 0.474 nan 4.420 nan 0.000 0.265 219 P C -0.578 176.953 177.300 0.385 0.000 1.193 219 P CA 0.536 63.780 63.100 0.239 0.000 0.765 219 P CB 0.512 32.321 31.700 0.182 0.000 0.823 220 A N 2.940 125.965 122.820 0.341 0.000 2.435 220 A HA 0.726 5.046 4.320 0.000 0.000 0.304 220 A C -1.543 175.953 177.584 -0.146 0.000 1.064 220 A CA -0.643 51.518 52.037 0.207 0.000 0.727 220 A CB 1.205 20.356 19.000 0.253 0.000 1.284 220 A HN 0.520 nan 8.150 nan 0.000 0.415 221 L N 1.816 122.722 121.223 -0.529 0.000 2.362 221 L HA 0.798 5.138 4.340 0.000 0.000 0.275 221 L C -1.343 175.396 176.870 -0.218 0.000 0.998 221 L CA -0.287 54.149 54.840 -0.672 0.000 0.820 221 L CB 1.239 42.498 42.059 -1.334 0.000 1.270 221 L HN 0.580 nan 8.230 nan 0.000 0.415 222 I N 6.191 126.664 120.570 -0.161 0.000 2.418 222 I HA 0.458 4.628 4.170 0.000 0.000 0.287 222 I C -1.039 174.987 176.117 -0.152 0.000 1.008 222 I CA -0.488 60.770 61.300 -0.071 0.000 1.104 222 I CB 1.845 39.770 38.000 -0.126 0.000 1.264 222 I HN 0.561 nan 8.210 nan 0.000 0.438 223 L N 6.738 127.919 121.223 -0.070 0.000 2.386 223 L HA 0.627 4.967 4.340 0.000 0.000 0.271 223 L C -1.521 175.332 176.870 -0.029 0.000 0.993 223 L CA -0.362 54.397 54.840 -0.134 0.000 0.819 223 L CB 2.084 44.080 42.059 -0.105 0.000 1.294 223 L HN 0.622 nan 8.230 nan 0.000 0.414 224 H N 1.814 120.771 119.070 -0.188 0.000 3.046 224 H HA 0.605 5.161 4.556 0.000 0.000 0.363 224 H C -0.465 174.786 175.328 -0.129 0.000 1.203 224 H CA -0.064 55.919 56.048 -0.109 0.000 1.169 224 H CB 2.122 31.849 29.762 -0.060 0.000 1.851 224 H HN 0.763 nan 8.280 nan 0.000 0.546 225 G N 0.409 109.179 108.800 -0.050 0.000 2.395 225 G HA2 0.265 4.225 3.960 0.000 0.000 0.283 225 G HA3 0.265 4.225 3.960 0.000 0.000 0.283 225 G C 1.004 175.940 174.900 0.060 0.000 1.178 225 G CA 0.079 45.140 45.100 -0.065 0.000 0.837 225 G HN 0.756 nan 8.290 nan 0.000 0.518 226 T N -0.677 113.876 114.554 -0.002 0.000 3.035 226 T HA 0.027 4.378 4.350 0.000 0.000 0.268 226 T C 1.856 176.572 174.700 0.026 0.000 1.109 226 T CA 1.061 63.176 62.100 0.025 0.000 1.119 226 T CB 0.219 69.089 68.868 0.004 0.000 0.900 226 T HN 0.553 nan 8.240 nan 0.000 0.503 227 G N 1.005 109.809 108.800 0.007 0.000 3.448 227 G HA2 0.143 4.103 3.960 0.000 0.000 0.261 227 G HA3 0.143 4.103 3.960 0.000 0.000 0.261 227 G C -0.116 174.800 174.900 0.026 0.000 1.173 227 G CA -0.444 44.667 45.100 0.018 0.000 0.835 227 G HN 0.425 nan 8.290 nan 0.000 0.534 228 D N 0.546 120.975 120.400 0.049 0.000 2.358 228 D HA 0.128 4.768 4.640 0.000 0.000 0.258 228 D C 1.282 177.597 176.300 0.025 0.000 1.223 228 D CA -0.129 53.903 54.000 0.053 0.000 0.886 228 D CB 0.752 41.635 40.800 0.137 0.000 1.120 228 D HN 0.171 nan 8.370 nan 0.000 0.482 229 R N 1.886 122.375 120.500 -0.019 0.000 2.254 229 R HA 0.043 4.383 4.340 0.000 0.000 0.195 229 R C 1.558 177.812 176.300 -0.076 0.000 0.957 229 R CA 0.389 56.469 56.100 -0.033 0.000 1.024 229 R CB 0.440 30.726 30.300 -0.023 0.000 0.952 229 R HN 0.382 nan 8.270 nan 0.000 0.484 230 T N 0.672 115.116 114.554 -0.182 0.000 2.901 230 T HA 0.161 4.511 4.350 0.000 0.000 0.252 230 T C 0.686 175.257 174.700 -0.215 0.000 1.035 230 T CA 0.680 62.600 62.100 -0.300 0.000 1.142 230 T CB 0.266 68.660 68.868 -0.790 0.000 0.869 230 T HN 0.010 nan 8.240 nan 0.000 0.442 231 L N 2.526 123.644 121.223 -0.176 0.000 2.384 231 L HA 0.383 4.723 4.340 0.000 0.000 0.261 231 L C -2.836 174.114 176.870 0.134 0.000 1.024 231 L CA -2.275 52.571 54.840 0.011 0.000 0.899 231 L CB 1.494 43.597 42.059 0.073 0.000 1.243 231 L HN -0.103 nan 8.230 nan 0.000 0.449 232 P HA -0.006 nan 4.420 nan 0.000 0.261 232 P C 1.071 178.346 177.300 -0.041 0.000 1.183 232 P CA 0.383 63.489 63.100 0.009 0.000 0.761 232 P CB 0.987 32.667 31.700 -0.033 0.000 0.785 233 I N 3.747 124.277 120.570 -0.068 0.000 2.361 233 I HA -0.242 3.928 4.170 0.000 0.000 0.251 233 I C 1.878 177.905 176.117 -0.150 0.000 1.133 233 I CA 1.405 62.551 61.300 -0.258 0.000 1.413 233 I CB 0.024 37.952 38.000 -0.120 0.000 1.073 233 I HN 0.384 nan 8.210 nan 0.000 0.424 234 E N 0.340 120.499 120.200 -0.068 0.000 2.338 234 E HA -0.220 4.131 4.350 0.000 0.000 0.197 234 E C 0.872 177.448 176.600 -0.041 0.000 1.007 234 E CA 1.298 57.673 56.400 -0.042 0.000 0.849 234 E CB -0.804 28.880 29.700 -0.028 0.000 0.774 234 E HN 0.646 nan 8.360 nan 0.000 0.506 235 N N 0.082 118.752 118.700 -0.050 0.000 2.220 235 N HA 0.028 4.768 4.740 0.000 0.000 0.195 235 N C 0.946 176.446 175.510 -0.016 0.000 1.123 235 N CA 0.817 53.849 53.050 -0.031 0.000 0.874 235 N CB 0.902 39.370 38.487 -0.031 0.000 0.995 235 N HN 0.353 nan 8.380 nan 0.000 0.498 236 T N -2.946 111.578 114.554 -0.050 0.000 3.409 236 T HA 0.396 4.746 4.350 0.000 0.000 0.188 236 T C 1.975 176.688 174.700 0.022 0.000 0.929 236 T CA 0.320 62.407 62.100 -0.021 0.000 1.184 236 T CB -0.742 68.113 68.868 -0.022 0.000 1.570 236 T HN -0.084 nan 8.240 nan 0.000 0.367 237 A N 1.820 124.576 122.820 -0.107 0.000 1.908 237 A HA -0.090 4.230 4.320 0.000 0.000 0.218 237 A C 2.529 180.208 177.584 0.159 0.000 1.181 237 A CA 1.801 53.901 52.037 0.105 0.000 0.627 237 A CB -0.894 18.116 19.000 0.017 0.000 0.818 237 A HN 0.570 nan 8.150 nan 0.000 0.445 238 R N -0.575 119.960 120.500 0.059 0.000 2.115 238 R HA -0.096 4.245 4.340 0.000 0.000 0.230 238 R C 2.084 178.389 176.300 0.008 0.000 1.111 238 R CA 1.563 57.678 56.100 0.026 0.000 0.976 238 R CB -0.505 29.808 30.300 0.022 0.000 0.870 238 R HN 0.633 nan 8.270 nan 0.000 0.445 239 V N -2.394 117.545 119.914 0.042 0.000 2.649 239 V HA -0.067 4.053 4.120 0.000 0.000 0.248 239 V C 1.963 178.130 176.094 0.121 0.000 1.054 239 V CA 0.973 63.302 62.300 0.048 0.000 1.073 239 V CB -0.769 31.077 31.823 0.038 0.000 0.699 239 V HN 0.069 nan 8.190 nan 0.000 0.463 240 F N 2.047 121.976 119.950 -0.034 0.000 2.171 240 F HA -0.100 4.427 4.527 0.000 0.000 0.300 240 F C 2.459 178.243 175.800 -0.027 0.000 1.090 240 F CA 2.034 60.007 58.000 -0.046 0.000 1.293 240 F CB -1.155 37.805 39.000 -0.067 0.000 1.013 240 F HN 0.431 nan 8.300 nan 0.000 0.486 241 H N 0.275 119.268 119.070 -0.129 0.000 2.387 241 H HA -0.174 4.383 4.556 0.000 0.000 0.299 241 H C 2.432 177.632 175.328 -0.214 0.000 1.090 241 H CA 1.527 57.369 56.048 -0.344 0.000 1.332 241 H CB -0.036 29.265 29.762 -0.768 0.000 1.386 241 H HN 0.298 nan 8.280 nan 0.000 0.516 242 K N 0.492 120.780 120.400 -0.187 0.000 2.148 242 K HA -0.062 4.258 4.320 0.000 0.000 0.204 242 K C 2.099 178.637 176.600 -0.103 0.000 1.050 242 K CA 1.008 57.176 56.287 -0.199 0.000 0.942 242 K CB -0.068 32.361 32.500 -0.117 0.000 0.724 242 K HN 0.265 nan 8.250 nan 0.000 0.446 243 A N 0.709 123.528 122.820 -0.002 0.000 2.067 243 A HA 0.056 4.376 4.320 0.000 0.000 0.217 243 A C 0.980 178.594 177.584 0.050 0.000 1.156 243 A CA 0.425 52.491 52.037 0.047 0.000 0.683 243 A CB 0.122 19.194 19.000 0.120 0.000 0.808 243 A HN 0.321 nan 8.150 nan 0.000 0.455 244 L N 0.319 121.553 121.223 0.018 0.000 2.502 244 L HA 0.384 4.724 4.340 0.000 0.000 0.249 244 L C -2.117 174.726 176.870 -0.046 0.000 1.446 244 L CA -1.435 53.406 54.840 0.001 0.000 0.887 244 L CB 1.597 43.657 42.059 0.001 0.000 1.126 244 L HN -0.059 nan 8.230 nan 0.000 0.509 245 P HA -0.108 nan 4.420 nan 0.000 0.226 245 P C 1.032 178.321 177.300 -0.018 0.000 1.153 245 P CA 1.167 64.176 63.100 -0.152 0.000 0.777 245 P CB 0.290 31.886 31.700 -0.174 0.000 0.794 246 S N -1.063 114.649 115.700 0.020 0.000 2.522 246 S HA 0.208 4.678 4.470 0.000 0.000 0.227 246 S C 1.198 175.850 174.600 0.087 0.000 0.986 246 S CA -0.091 58.143 58.200 0.056 0.000 0.929 246 S CB -0.839 62.395 63.200 0.058 0.000 0.769 246 S HN 0.187 nan 8.310 nan 0.000 0.529 247 A N 1.664 124.533 122.820 0.081 0.000 2.445 247 A HA 0.373 4.693 4.320 0.000 0.000 0.242 247 A C 0.232 177.861 177.584 0.075 0.000 1.075 247 A CA -0.425 51.651 52.037 0.064 0.000 0.777 247 A CB -0.017 18.969 19.000 -0.024 0.000 1.013 247 A HN 0.606 nan 8.150 nan 0.000 0.493 248 E N 0.431 120.650 120.200 0.032 0.000 2.344 248 E HA 0.250 4.600 4.350 0.000 0.000 0.270 248 E C -1.455 175.118 176.600 -0.046 0.000 1.021 248 E CA 0.069 56.477 56.400 0.014 0.000 0.887 248 E CB 0.317 30.022 29.700 0.009 0.000 0.997 248 E HN 0.539 nan 8.360 nan 0.000 0.429 249 Y N 4.348 124.513 120.300 -0.225 0.000 2.331 249 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 249 Y C -1.537 174.228 175.900 -0.226 0.000 0.960 249 Y CA -0.775 57.113 58.100 -0.353 0.000 1.130 249 Y CB 1.227 39.202 38.460 -0.809 0.000 1.164 249 Y HN 0.285 nan 8.280 nan 0.000 0.458 250 V N 6.416 125.932 119.914 -0.663 0.000 2.483 250 V HA 0.356 4.476 4.120 0.000 0.000 0.297 250 V C -0.857 174.904 176.094 -0.555 0.000 1.027 250 V CA -0.934 61.088 62.300 -0.464 0.000 0.855 250 V CB 1.677 33.350 31.823 -0.249 0.000 0.995 250 V HN 0.725 nan 8.190 nan 0.000 0.424 251 E N 3.333 123.285 120.200 -0.412 0.000 2.156 251 E HA 0.495 4.846 4.350 0.000 0.000 0.279 251 E C -1.145 175.362 176.600 -0.155 0.000 0.965 251 E CA -0.634 55.604 56.400 -0.271 0.000 0.789 251 E CB 2.558 32.158 29.700 -0.166 0.000 1.098 251 E HN 0.438 nan 8.360 nan 0.000 0.397 252 V N 3.379 123.211 119.914 -0.137 0.000 2.318 252 V HA 0.071 4.192 4.120 0.000 0.000 0.271 252 V C 0.161 176.173 176.094 -0.136 0.000 1.030 252 V CA -0.626 61.593 62.300 -0.135 0.000 0.844 252 V CB 0.816 32.532 31.823 -0.180 0.000 1.015 252 V HN 0.638 nan 8.190 nan 0.000 0.460 253 E N 3.883 124.035 120.200 -0.080 0.000 2.415 253 E HA 0.389 4.739 4.350 0.000 0.000 0.263 253 E C 1.296 177.860 176.600 -0.059 0.000 0.995 253 E CA 1.311 57.681 56.400 -0.050 0.000 0.915 253 E CB 0.552 30.244 29.700 -0.012 0.000 0.951 253 E HN 0.923 nan 8.360 nan 0.000 0.449 254 G N 2.603 111.376 108.800 -0.045 0.000 2.184 254 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 254 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 254 G C 0.403 175.259 174.900 -0.074 0.000 0.975 254 G CA 0.272 45.363 45.100 -0.015 0.000 0.642 254 G HN 0.914 nan 8.290 nan 0.000 0.536 255 A N 1.129 123.780 122.820 -0.283 0.000 2.322 255 A HA 0.789 5.109 4.320 0.000 0.000 0.269 255 A C -0.918 176.577 177.584 -0.150 0.000 1.094 255 A CA -0.496 51.251 52.037 -0.483 0.000 0.807 255 A CB 1.086 19.515 19.000 -0.951 0.000 1.047 255 A HN 0.283 nan 8.150 nan 0.000 0.487 256 P HA 0.180 nan 4.420 nan 0.000 0.317 256 P C 0.296 177.559 177.300 -0.061 0.000 1.307 256 P CA -0.070 63.033 63.100 0.005 0.000 0.749 256 P CB 0.595 32.353 31.700 0.096 0.000 1.377 257 H N -0.547 118.380 119.070 -0.238 0.000 2.357 257 H HA 0.020 4.576 4.556 0.000 0.000 0.301 257 H C 1.555 176.629 175.328 -0.424 0.000 1.082 257 H CA 2.215 58.022 56.048 -0.402 0.000 1.342 257 H CB -0.984 28.429 29.762 -0.582 0.000 1.389 257 H HN 0.496 nan 8.280 nan 0.000 0.511 258 G N 1.071 109.517 108.800 -0.590 0.000 3.471 258 G HA2 0.122 4.082 3.960 0.000 0.000 0.254 258 G HA3 0.122 4.082 3.960 0.000 0.000 0.254 258 G C 1.237 176.164 174.900 0.045 0.000 1.199 258 G CA 0.176 45.012 45.100 -0.440 0.000 1.683 258 G HN 0.601 nan 8.290 nan 0.000 0.625 259 L N -2.225 118.971 121.223 -0.045 0.000 2.552 259 L HA 0.278 4.618 4.340 0.000 0.000 0.227 259 L C 1.911 178.795 176.870 0.024 0.000 1.146 259 L CA 0.308 55.185 54.840 0.062 0.000 0.858 259 L CB -0.238 41.799 42.059 -0.037 0.000 0.969 259 L HN 0.180 nan 8.230 nan 0.000 0.451 260 L N -0.947 120.187 121.223 -0.150 0.000 2.131 260 L HA -0.157 4.183 4.340 0.000 0.000 0.210 260 L C 2.509 179.392 176.870 0.021 0.000 1.092 260 L CA 1.650 56.391 54.840 -0.166 0.000 0.759 260 L CB -0.567 41.203 42.059 -0.481 0.000 0.903 260 L HN 0.598 nan 8.230 nan 0.000 0.435 261 W N 1.035 122.315 121.300 -0.033 0.000 2.633 261 W HA -0.127 4.533 4.660 0.000 0.000 0.295 261 W C 2.640 179.158 176.519 -0.001 0.000 1.133 261 W CA 1.648 58.990 57.345 -0.005 0.000 1.490 261 W CB -0.232 29.237 29.460 0.015 0.000 1.127 261 W HN 0.252 nan 8.180 nan 0.000 0.538 262 T N -1.754 112.985 114.554 0.308 0.000 2.833 262 T HA -0.214 4.136 4.350 0.000 0.000 0.269 262 T C 0.576 175.191 174.700 -0.141 0.000 1.054 262 T CA 1.449 63.632 62.100 0.138 0.000 1.135 262 T CB -0.619 68.418 68.868 0.282 0.000 0.869 262 T HN 0.173 nan 8.240 nan 0.000 0.466 263 H N -0.127 118.933 119.070 -0.017 0.000 2.562 263 H HA 0.752 5.308 4.556 0.000 0.000 0.249 263 H C 1.623 176.908 175.328 -0.071 0.000 1.195 263 H CA -0.128 55.894 56.048 -0.043 0.000 0.938 263 H CB 0.110 29.859 29.762 -0.021 0.000 1.891 263 H HN 0.385 nan 8.280 nan 0.000 0.595 264 A N 0.543 123.324 122.820 -0.065 0.000 1.917 264 A HA -0.214 4.106 4.320 0.000 0.000 0.219 264 A C 2.172 179.720 177.584 -0.059 0.000 1.182 264 A CA 1.664 53.645 52.037 -0.093 0.000 0.633 264 A CB 0.007 18.869 19.000 -0.230 0.000 0.819 264 A HN 0.363 nan 8.150 nan 0.000 0.448 265 E N -0.117 120.038 120.200 -0.074 0.000 2.058 265 E HA -0.206 4.144 4.350 0.000 0.000 0.194 265 E C 1.974 178.569 176.600 -0.008 0.000 0.997 265 E CA 1.704 58.076 56.400 -0.046 0.000 0.801 265 E CB -0.354 29.312 29.700 -0.057 0.000 0.746 265 E HN 0.746 nan 8.360 nan 0.000 0.450 266 E N 0.210 120.422 120.200 0.020 0.000 2.072 266 E HA -0.106 4.244 4.350 0.000 0.000 0.191 266 E C 2.230 178.842 176.600 0.019 0.000 0.985 266 E CA 0.697 57.115 56.400 0.031 0.000 0.801 266 E CB -0.184 29.557 29.700 0.068 0.000 0.750 266 E HN 0.010 nan 8.360 nan 0.000 0.452 267 V N 1.668 121.598 119.914 0.026 0.000 2.358 267 V HA -0.251 3.869 4.120 0.000 0.000 0.246 267 V C 1.665 177.776 176.094 0.028 0.000 1.047 267 V CA 1.775 64.089 62.300 0.024 0.000 1.035 267 V CB -0.510 31.333 31.823 0.033 0.000 0.658 267 V HN 0.282 nan 8.190 nan 0.000 0.452 268 N N 0.056 118.769 118.700 0.021 0.000 2.120 268 N HA -0.130 4.610 4.740 0.000 0.000 0.188 268 N C 1.917 177.441 175.510 0.023 0.000 1.024 268 N CA 1.888 54.951 53.050 0.022 0.000 0.852 268 N CB -0.718 37.773 38.487 0.007 0.000 1.003 268 N HN 0.434 nan 8.380 nan 0.000 0.424 269 T N 0.926 115.490 114.554 0.017 0.000 2.708 269 T HA -0.067 4.283 4.350 0.000 0.000 0.266 269 T C 1.957 176.676 174.700 0.032 0.000 1.037 269 T CA 1.467 63.580 62.100 0.022 0.000 1.146 269 T CB -0.366 68.510 68.868 0.014 0.000 0.865 269 T HN 0.346 nan 8.240 nan 0.000 0.435 270 A N 1.000 123.835 122.820 0.025 0.000 1.902 270 A HA 0.013 4.333 4.320 0.000 0.000 0.217 270 A C 2.239 179.864 177.584 0.069 0.000 1.181 270 A CA 1.193 53.247 52.037 0.029 0.000 0.623 270 A CB -0.786 18.207 19.000 -0.010 0.000 0.818 270 A HN 0.389 nan 8.150 nan 0.000 0.443 271 L N -0.259 120.999 121.223 0.058 0.000 2.027 271 L HA -0.068 4.272 4.340 0.000 0.000 0.206 271 L C 2.316 179.235 176.870 0.082 0.000 1.074 271 L CA 1.615 56.507 54.840 0.086 0.000 0.745 271 L CB -0.443 41.643 42.059 0.045 0.000 0.898 271 L HN 0.401 nan 8.230 nan 0.000 0.433 272 L N -0.944 120.306 121.223 0.045 0.000 2.141 272 L HA -0.158 4.182 4.340 0.000 0.000 0.209 272 L C 2.601 179.513 176.870 0.071 0.000 1.094 272 L CA 1.018 55.883 54.840 0.043 0.000 0.763 272 L CB -0.833 41.261 42.059 0.060 0.000 0.908 272 L HN 0.361 nan 8.230 nan 0.000 0.437 273 A N -0.188 122.683 122.820 0.085 0.000 1.930 273 A HA -0.250 4.070 4.320 0.000 0.000 0.217 273 A C 2.140 179.794 177.584 0.115 0.000 1.175 273 A CA 1.322 53.412 52.037 0.088 0.000 0.627 273 A CB -0.702 18.348 19.000 0.084 0.000 0.815 273 A HN 0.402 nan 8.150 nan 0.000 0.443 274 F N 0.681 120.629 119.950 -0.004 0.000 2.146 274 F HA -0.086 4.441 4.527 0.000 0.000 0.298 274 F C 1.806 177.603 175.800 -0.005 0.000 1.096 274 F CA 1.542 59.538 58.000 -0.006 0.000 1.275 274 F CB -0.344 38.645 39.000 -0.017 0.000 1.008 274 F HN 0.125 nan 8.300 nan 0.000 0.480 275 L N -0.066 121.060 121.223 -0.163 0.000 2.141 275 L HA -0.143 4.197 4.340 0.000 0.000 0.209 275 L C 2.654 179.469 176.870 -0.092 0.000 1.094 275 L CA 1.030 55.728 54.840 -0.238 0.000 0.763 275 L CB -1.064 40.861 42.059 -0.223 0.000 0.908 275 L HN 0.259 nan 8.230 nan 0.000 0.437 276 A N -0.487 122.324 122.820 -0.015 0.000 2.067 276 A HA -0.053 4.267 4.320 0.000 0.000 0.217 276 A C 1.362 178.929 177.584 -0.029 0.000 1.156 276 A CA 0.508 52.557 52.037 0.021 0.000 0.683 276 A CB -0.139 18.888 19.000 0.045 0.000 0.808 276 A HN 0.211 nan 8.150 nan 0.000 0.455 277 K N 0.000 120.353 120.400 -0.078 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 277 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543