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 2esf_1_B DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKMLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEMPQER RLDTLCELNV DATA SEQUENCE MEQVYNLGHS TIMQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.015 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 D N 2.822 123.215 120.400 -0.012 0.000 2.440 3 D HA 0.237 4.877 4.640 -0.000 0.000 0.258 3 D C 1.199 177.491 176.300 -0.013 0.000 1.092 3 D CA -0.702 53.291 54.000 -0.011 0.000 1.016 3 D CB 1.082 41.877 40.800 -0.008 0.000 1.141 3 D HN 0.150 nan 8.370 nan 0.000 0.552 4 I N 0.700 121.262 120.570 -0.012 0.000 2.151 4 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 4 I C 1.611 177.723 176.117 -0.009 0.000 1.080 4 I CA 1.476 62.769 61.300 -0.013 0.000 1.339 4 I CB -0.905 37.088 38.000 -0.011 0.000 1.039 4 I HN 0.453 nan 8.210 nan 0.000 0.409 5 D N 0.048 120.444 120.400 -0.005 0.000 2.221 5 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 5 D C 2.055 178.355 176.300 -0.000 0.000 0.982 5 D CA 1.391 55.390 54.000 -0.001 0.000 0.857 5 D CB -0.044 40.755 40.800 -0.000 0.000 0.934 5 D HN 0.355 nan 8.370 nan 0.000 0.475 6 T N 1.223 115.775 114.554 -0.004 0.000 2.737 6 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 6 T C 2.278 176.974 174.700 -0.006 0.000 1.038 6 T CA 0.454 62.552 62.100 -0.004 0.000 1.144 6 T CB -0.205 68.659 68.868 -0.008 0.000 0.866 6 T HN 0.134 nan 8.240 nan 0.000 0.434 7 L N 0.452 121.667 121.223 -0.014 0.000 2.042 7 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 7 L C 2.466 179.329 176.870 -0.011 0.000 1.076 7 L CA 1.339 56.165 54.840 -0.023 0.000 0.749 7 L CB -0.682 41.357 42.059 -0.033 0.000 0.893 7 L HN 0.282 nan 8.230 nan 0.000 0.432 8 I N -0.829 119.741 120.570 -0.000 0.000 2.394 8 I HA -0.235 3.934 4.170 -0.000 0.000 0.251 8 I C 2.558 178.693 176.117 0.030 0.000 1.136 8 I CA 0.912 62.220 61.300 0.015 0.000 1.425 8 I CB -0.205 37.803 38.000 0.013 0.000 1.079 8 I HN 0.186 nan 8.210 nan 0.000 0.425 9 S N 0.900 116.614 115.700 0.024 0.000 2.355 9 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 9 S C 1.768 176.399 174.600 0.051 0.000 1.031 9 S CA 1.163 59.383 58.200 0.033 0.000 0.993 9 S CB -0.374 62.839 63.200 0.022 0.000 0.859 9 S HN 0.463 nan 8.310 nan 0.000 0.453 10 N N 2.131 120.855 118.700 0.039 0.000 2.069 10 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 10 N C 1.642 177.225 175.510 0.121 0.000 1.031 10 N CA 0.932 54.015 53.050 0.055 0.000 0.852 10 N CB -0.803 37.684 38.487 0.001 0.000 1.018 10 N HN 0.480 nan 8.380 nan 0.000 0.423 11 N N 1.381 120.139 118.700 0.096 0.000 2.069 11 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 11 N C 1.663 177.349 175.510 0.294 0.000 1.031 11 N CA 1.526 54.694 53.050 0.197 0.000 0.852 11 N CB -0.038 38.514 38.487 0.108 0.000 1.018 11 N HN 0.155 nan 8.380 nan 0.000 0.423 12 A N 1.971 124.891 122.820 0.166 0.000 1.873 12 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 12 A C 2.533 180.192 177.584 0.126 0.000 1.193 12 A CA 1.464 53.577 52.037 0.126 0.000 0.629 12 A CB -0.922 18.123 19.000 0.074 0.000 0.826 12 A HN 0.376 nan 8.150 nan 0.000 0.447 13 L N -2.661 118.637 121.223 0.125 0.000 2.017 13 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 13 L C 2.586 179.534 176.870 0.130 0.000 1.073 13 L CA 1.818 56.718 54.840 0.101 0.000 0.745 13 L CB -0.859 41.253 42.059 0.089 0.000 0.894 13 L HN 0.764 nan 8.230 nan 0.000 0.432 14 W N 1.070 122.374 121.300 0.006 0.000 2.318 14 W HA -0.294 4.366 4.660 -0.000 0.000 0.313 14 W C 2.944 179.485 176.519 0.036 0.000 1.221 14 W CA 2.026 59.370 57.345 -0.001 0.000 1.266 14 W CB -0.329 29.125 29.460 -0.010 0.000 1.150 14 W HN 0.080 nan 8.180 nan 0.000 0.496 15 S N 0.172 115.867 115.700 -0.008 0.000 2.368 15 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 15 S C 2.087 176.601 174.600 -0.143 0.000 1.029 15 S CA 1.714 59.774 58.200 -0.233 0.000 0.988 15 S CB -0.691 62.549 63.200 0.067 0.000 0.838 15 S HN 0.411 nan 8.310 nan 0.000 0.462 16 K N 0.887 121.253 120.400 -0.057 0.000 2.026 16 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 16 K C 2.466 179.028 176.600 -0.063 0.000 1.048 16 K CA 1.853 58.115 56.287 -0.042 0.000 0.929 16 K CB -0.399 32.094 32.500 -0.012 0.000 0.713 16 K HN 0.686 nan 8.250 nan 0.000 0.439 17 M N 0.089 119.633 119.600 -0.092 0.000 2.080 17 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 17 M C 1.981 178.195 176.300 -0.142 0.000 1.068 17 M CA 1.727 56.965 55.300 -0.103 0.000 1.109 17 M CB -0.656 31.883 32.600 -0.102 0.000 1.342 17 M HN 0.075 nan 8.290 nan 0.000 0.405 18 L N 0.602 121.668 121.223 -0.262 0.000 1.989 18 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 18 L C 2.730 179.599 176.870 -0.001 0.000 1.071 18 L CA 1.356 56.033 54.840 -0.271 0.000 0.749 18 L CB -0.734 40.977 42.059 -0.580 0.000 0.890 18 L HN 0.253 nan 8.230 nan 0.000 0.431 19 V N -0.089 119.924 119.914 0.164 0.000 2.313 19 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 19 V C 2.273 178.414 176.094 0.079 0.000 1.070 19 V CA 2.144 64.560 62.300 0.193 0.000 1.057 19 V CB -0.520 31.325 31.823 0.036 0.000 0.653 19 V HN 0.501 nan 8.190 nan 0.000 0.450 20 E N -0.594 119.616 120.200 0.016 0.000 2.021 20 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 20 E C 2.275 178.869 176.600 -0.011 0.000 0.971 20 E CA 0.777 57.177 56.400 -0.000 0.000 0.825 20 E CB -0.273 29.419 29.700 -0.014 0.000 0.788 20 E HN 0.648 nan 8.360 nan 0.000 0.460 21 E N 0.904 121.082 120.200 -0.037 0.000 2.026 21 E HA -0.240 4.110 4.350 -0.000 0.000 0.206 21 E C 0.236 176.808 176.600 -0.047 0.000 1.028 21 E CA 1.595 57.966 56.400 -0.049 0.000 0.845 21 E CB 0.053 29.707 29.700 -0.076 0.000 0.772 21 E HN -0.013 nan 8.360 nan 0.000 0.462 22 D N -0.716 119.638 120.400 -0.077 0.000 2.434 22 D HA 0.206 4.846 4.640 -0.000 0.000 0.275 22 D C -2.179 174.093 176.300 -0.047 0.000 1.172 22 D CA -2.186 51.773 54.000 -0.068 0.000 0.916 22 D CB 1.360 42.097 40.800 -0.103 0.000 1.041 22 D HN -0.040 nan 8.370 nan 0.000 0.501 23 P HA 0.025 nan 4.420 nan 0.000 0.222 23 P C 1.501 178.855 177.300 0.091 0.000 1.147 23 P CA 0.625 63.802 63.100 0.129 0.000 0.790 23 P CB 0.343 32.108 31.700 0.108 0.000 0.780 24 G N -0.753 108.066 108.800 0.032 0.000 2.462 24 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 24 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 24 G C 1.323 176.218 174.900 -0.008 0.000 1.121 24 G CA 0.191 45.303 45.100 0.020 0.000 0.758 24 G HN 0.185 nan 8.290 nan 0.000 0.559 25 F N 1.320 121.116 119.950 -0.256 0.000 2.065 25 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 25 F C 2.217 177.822 175.800 -0.324 0.000 1.112 25 F CA 1.392 59.165 58.000 -0.378 0.000 1.212 25 F CB -0.410 38.178 39.000 -0.686 0.000 0.975 25 F HN 0.176 nan 8.300 nan 0.000 0.476 26 F N 0.415 120.359 119.950 -0.010 0.000 2.407 26 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 26 F C 2.256 177.997 175.800 -0.098 0.000 1.097 26 F CA 0.938 58.880 58.000 -0.096 0.000 1.422 26 F CB -0.544 38.462 39.000 0.010 0.000 1.067 26 F HN 0.063 nan 8.300 nan 0.000 0.539 27 E N 0.785 121.020 120.200 0.059 0.000 2.076 27 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 27 E C 1.998 178.582 176.600 -0.026 0.000 0.979 27 E CA 0.838 57.256 56.400 0.030 0.000 0.807 27 E CB -0.112 29.606 29.700 0.030 0.000 0.761 27 E HN 0.423 nan 8.360 nan 0.000 0.454 28 K N 0.875 121.227 120.400 -0.080 0.000 2.032 28 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 28 K C 2.265 178.797 176.600 -0.114 0.000 1.048 28 K CA 1.077 57.307 56.287 -0.096 0.000 0.927 28 K CB -0.210 32.212 32.500 -0.131 0.000 0.712 28 K HN 0.082 nan 8.250 nan 0.000 0.441 29 L N 0.673 121.779 121.223 -0.195 0.000 2.017 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 29 L C 2.654 179.499 176.870 -0.041 0.000 1.073 29 L CA 1.176 55.927 54.840 -0.148 0.000 0.745 29 L CB -0.634 41.303 42.059 -0.203 0.000 0.894 29 L HN 0.244 nan 8.230 nan 0.000 0.432 30 A N -0.838 121.976 122.820 -0.011 0.000 1.978 30 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 30 A C 1.334 178.922 177.584 0.007 0.000 1.170 30 A CA 0.991 53.036 52.037 0.014 0.000 0.636 30 A CB -0.517 18.500 19.000 0.028 0.000 0.810 30 A HN 0.474 nan 8.150 nan 0.000 0.448 31 Q N 0.530 120.329 119.800 -0.003 0.000 2.359 31 Q HA 0.371 4.711 4.340 -0.000 0.000 0.249 31 Q C -0.029 175.974 176.000 0.005 0.000 1.181 31 Q CA -0.191 55.612 55.803 0.001 0.000 0.897 31 Q CB 0.230 28.966 28.738 -0.003 0.000 1.424 31 Q HN 0.485 nan 8.270 nan 0.000 0.478 32 A N 4.192 127.018 122.820 0.011 0.000 2.517 32 A HA -0.085 4.235 4.320 -0.000 0.000 0.284 32 A C 0.086 177.678 177.584 0.013 0.000 1.195 32 A CA 0.507 52.553 52.037 0.016 0.000 0.873 32 A CB -0.152 18.857 19.000 0.016 0.000 1.055 32 A HN 0.716 nan 8.150 nan 0.000 0.538 33 Q N 2.897 122.708 119.800 0.019 0.000 2.401 33 Q HA 0.231 4.571 4.340 -0.000 0.000 0.260 33 Q C -0.702 175.316 176.000 0.031 0.000 1.034 33 Q CA -0.580 55.236 55.803 0.022 0.000 0.737 33 Q CB 0.678 29.431 28.738 0.026 0.000 1.227 33 Q HN 0.722 nan 8.270 nan 0.000 0.488 34 K N 3.668 124.074 120.400 0.011 0.000 2.569 34 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 34 K C -2.266 174.354 176.600 0.034 0.000 0.984 34 K CA -0.560 55.726 56.287 -0.002 0.000 1.064 34 K CB -0.180 32.289 32.500 -0.051 0.000 0.866 34 K HN 0.395 nan 8.250 nan 0.000 0.492 35 P HA 0.028 nan 4.420 nan 0.000 0.269 35 P C -0.022 177.342 177.300 0.107 0.000 1.215 35 P CA -0.172 63.016 63.100 0.145 0.000 0.780 35 P CB 0.660 32.489 31.700 0.214 0.000 0.898 36 R N 0.758 121.377 120.500 0.198 0.000 2.373 36 R HA 0.224 4.564 4.340 -0.000 0.000 0.221 36 R C -0.443 175.759 176.300 -0.163 0.000 0.893 36 R CA 0.209 56.299 56.100 -0.017 0.000 1.049 36 R CB 0.303 30.559 30.300 -0.074 0.000 1.119 36 R HN 0.338 nan 8.270 nan 0.000 0.535 37 F N 0.563 120.619 119.950 0.178 0.000 2.563 37 F HA 0.384 4.911 4.527 -0.000 0.000 0.316 37 F C -0.618 175.333 175.800 0.252 0.000 1.076 37 F CA -1.420 56.713 58.000 0.222 0.000 0.921 37 F CB 1.650 40.792 39.000 0.236 0.000 1.209 37 F HN -0.252 nan 8.300 nan 0.000 0.462 38 L N 3.870 125.344 121.223 0.417 0.000 2.305 38 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 38 L C -1.537 175.549 176.870 0.359 0.000 1.013 38 L CA -0.764 54.311 54.840 0.392 0.000 0.819 38 L CB 1.039 43.276 42.059 0.297 0.000 1.227 38 L HN 0.714 nan 8.230 nan 0.000 0.417 39 W N 8.084 129.486 121.300 0.170 0.000 2.429 39 W HA 0.490 5.150 4.660 -0.000 0.000 0.314 39 W C -1.425 175.154 176.519 0.100 0.000 1.062 39 W CA -0.937 56.467 57.345 0.099 0.000 1.211 39 W CB 1.494 30.994 29.460 0.066 0.000 1.305 39 W HN 0.440 nan 8.180 nan 0.000 0.476 40 I N 7.118 127.645 120.570 -0.072 0.000 2.428 40 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 40 I C 0.675 176.769 176.117 -0.040 0.000 1.040 40 I CA -0.273 61.065 61.300 0.064 0.000 1.171 40 I CB 0.648 38.687 38.000 0.066 0.000 1.312 40 I HN 0.405 nan 8.210 nan 0.000 0.470 41 G N 3.869 112.792 108.800 0.206 0.000 2.932 41 G HA2 0.437 4.397 3.960 -0.000 0.000 0.283 41 G HA3 0.437 4.397 3.960 -0.000 0.000 0.283 41 G C -1.104 173.902 174.900 0.175 0.000 1.336 41 G CA -0.477 44.783 45.100 0.267 0.000 1.056 41 G HN 0.545 nan 8.290 nan 0.000 0.522 42 C N -0.487 118.925 119.300 0.187 0.000 2.534 42 C HA 0.512 4.972 4.460 -0.000 0.000 0.385 42 C C 2.242 177.270 174.990 0.064 0.000 1.264 42 C CA -0.028 59.075 59.018 0.141 0.000 2.342 42 C CB 0.815 28.703 27.740 0.246 0.000 2.564 42 C HN 0.681 nan 8.230 nan 0.000 0.603 43 S N 1.937 117.653 115.700 0.026 0.000 2.419 43 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 43 S C 1.428 176.019 174.600 -0.015 0.000 1.016 43 S CA 1.425 59.611 58.200 -0.024 0.000 0.974 43 S CB -0.293 62.874 63.200 -0.056 0.000 0.786 43 S HN 0.834 nan 8.310 nan 0.000 0.492 44 D N 1.186 121.596 120.400 0.018 0.000 2.158 44 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 44 D C 1.035 177.294 176.300 -0.068 0.000 0.995 44 D CA 0.929 54.927 54.000 -0.003 0.000 0.846 44 D CB -0.398 40.444 40.800 0.070 0.000 0.941 44 D HN 0.303 nan 8.370 nan 0.000 0.456 45 S N -0.038 115.608 115.700 -0.091 0.000 3.427 45 S HA -0.263 4.207 4.470 -0.000 0.000 0.373 45 S C 1.285 175.843 174.600 -0.071 0.000 0.973 45 S CA 0.142 58.300 58.200 -0.070 0.000 1.218 45 S CB -0.578 62.589 63.200 -0.055 0.000 0.912 45 S HN 0.188 nan 8.310 nan 0.000 0.483 46 R N -0.152 120.281 120.500 -0.113 0.000 2.117 46 R HA -0.055 4.285 4.340 -0.000 0.000 0.243 46 R C 0.801 177.117 176.300 0.027 0.000 1.143 46 R CA 1.534 57.620 56.100 -0.025 0.000 0.968 46 R CB -0.434 29.858 30.300 -0.013 0.000 0.863 46 R HN 0.466 nan 8.270 nan 0.000 0.444 47 V N 3.328 123.275 119.914 0.055 0.000 2.488 47 V HA 0.206 4.326 4.120 -0.000 0.000 0.293 47 V C -2.306 173.702 176.094 -0.143 0.000 1.027 47 V CA -1.931 60.328 62.300 -0.068 0.000 0.862 47 V CB 2.386 34.100 31.823 -0.181 0.000 1.008 47 V HN 0.060 nan 8.190 nan 0.000 0.428 48 P HA 0.035 nan 4.420 nan 0.000 0.264 48 P C 0.820 177.901 177.300 -0.366 0.000 1.183 48 P CA 0.227 63.190 63.100 -0.229 0.000 0.763 48 P CB 1.189 32.776 31.700 -0.187 0.000 0.807 49 A N 3.791 126.254 122.820 -0.596 0.000 2.032 49 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 49 A C 1.993 179.197 177.584 -0.635 0.000 1.165 49 A CA 1.745 53.166 52.037 -1.027 0.000 0.645 49 A CB -0.868 16.875 19.000 -2.095 0.000 0.807 49 A HN 0.518 nan 8.150 nan 0.000 0.453 50 E N -0.285 119.664 120.200 -0.417 0.000 2.077 50 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 50 E C 2.316 178.790 176.600 -0.211 0.000 0.989 50 E CA 1.076 57.321 56.400 -0.260 0.000 0.800 50 E CB -0.172 29.424 29.700 -0.172 0.000 0.746 50 E HN 0.410 nan 8.360 nan 0.000 0.452 51 R N 0.186 120.560 120.500 -0.211 0.000 2.062 51 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 51 R C 2.515 178.709 176.300 -0.176 0.000 1.136 51 R CA 0.947 56.947 56.100 -0.166 0.000 0.948 51 R CB -0.985 29.220 30.300 -0.158 0.000 0.845 51 R HN 0.253 nan 8.270 nan 0.000 0.430 52 L N 0.497 121.578 121.223 -0.237 0.000 1.997 52 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 52 L C 2.542 179.339 176.870 -0.122 0.000 1.074 52 L CA 2.265 56.980 54.840 -0.209 0.000 0.763 52 L CB -0.900 41.003 42.059 -0.261 0.000 0.890 52 L HN 0.385 nan 8.230 nan 0.000 0.434 53 T N -3.988 110.483 114.554 -0.139 0.000 3.067 53 T HA 0.191 4.541 4.350 -0.000 0.000 0.257 53 T C 1.375 176.018 174.700 -0.095 0.000 1.105 53 T CA 0.446 62.501 62.100 -0.076 0.000 1.104 53 T CB 0.365 69.178 68.868 -0.091 0.000 0.925 53 T HN 0.510 nan 8.240 nan 0.000 0.498 54 G N 1.410 110.143 108.800 -0.111 0.000 2.198 54 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 54 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 54 G C -0.181 174.673 174.900 -0.076 0.000 1.042 54 G CA 0.188 45.239 45.100 -0.082 0.000 0.791 54 G HN 0.639 nan 8.290 nan 0.000 0.502 55 L N -0.126 121.035 121.223 -0.103 0.000 2.360 55 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 55 L C 0.645 177.491 176.870 -0.039 0.000 1.057 55 L CA -1.150 53.640 54.840 -0.083 0.000 0.803 55 L CB 0.875 42.853 42.059 -0.135 0.000 1.207 55 L HN 0.072 nan 8.230 nan 0.000 0.445 56 E N 2.292 122.492 120.200 0.001 0.000 2.345 56 E HA 0.275 4.625 4.350 -0.000 0.000 0.259 56 E C -2.263 174.363 176.600 0.043 0.000 1.117 56 E CA -1.804 54.621 56.400 0.042 0.000 0.913 56 E CB 0.300 30.032 29.700 0.053 0.000 1.057 56 E HN 0.291 nan 8.360 nan 0.000 0.432 57 P HA 0.048 nan 4.420 nan 0.000 0.271 57 P C 0.565 177.894 177.300 0.047 0.000 1.216 57 P CA 0.441 63.583 63.100 0.069 0.000 0.776 57 P CB 0.658 32.439 31.700 0.135 0.000 0.881 58 G N 2.679 111.520 108.800 0.068 0.000 2.194 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 58 G C 0.760 175.728 174.900 0.114 0.000 0.987 58 G CA 0.058 45.209 45.100 0.085 0.000 0.635 58 G HN 0.563 nan 8.290 nan 0.000 0.520 59 E N -0.531 119.735 120.200 0.111 0.000 2.400 59 E HA 0.330 4.680 4.350 -0.000 0.000 0.195 59 E C 0.712 177.450 176.600 0.230 0.000 1.012 59 E CA 0.164 56.658 56.400 0.158 0.000 0.875 59 E CB 0.420 30.186 29.700 0.111 0.000 0.859 59 E HN 0.473 nan 8.360 nan 0.000 0.498 60 L N 1.037 122.374 121.223 0.189 0.000 2.365 60 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 60 L C -0.864 176.192 176.870 0.310 0.000 1.000 60 L CA -0.977 54.010 54.840 0.246 0.000 0.819 60 L CB 1.522 43.651 42.059 0.116 0.000 1.284 60 L HN -0.060 nan 8.230 nan 0.000 0.418 61 F N 3.404 123.473 119.950 0.198 0.000 2.420 61 F HA 0.625 5.151 4.527 -0.000 0.000 0.342 61 F C -0.350 175.577 175.800 0.212 0.000 1.113 61 F CA -0.555 57.554 58.000 0.182 0.000 1.059 61 F CB 1.398 40.510 39.000 0.187 0.000 1.128 61 F HN -0.007 nan 8.300 nan 0.000 0.475 62 V N 5.029 124.856 119.914 -0.146 0.000 2.769 62 V HA 0.405 4.525 4.120 -0.000 0.000 0.312 62 V C -1.332 174.742 176.094 -0.033 0.000 1.061 62 V CA -0.856 61.447 62.300 0.004 0.000 0.931 62 V CB 1.909 33.733 31.823 0.001 0.000 1.010 62 V HN 0.777 nan 8.190 nan 0.000 0.433 63 H N 3.238 122.323 119.070 0.025 0.000 2.759 63 H HA 0.732 5.288 4.556 -0.000 0.000 0.354 63 H C -0.815 174.562 175.328 0.082 0.000 1.074 63 H CA -0.624 55.430 56.048 0.011 0.000 1.226 63 H CB 1.473 31.252 29.762 0.028 0.000 1.648 63 H HN 0.618 nan 8.280 nan 0.000 0.529 64 R N 3.497 123.631 120.500 -0.609 0.000 2.621 64 R HA 0.376 4.716 4.340 -0.000 0.000 0.284 64 R C -1.101 174.914 176.300 -0.476 0.000 0.998 64 R CA -1.030 54.840 56.100 -0.383 0.000 0.895 64 R CB 1.661 31.874 30.300 -0.145 0.000 1.195 64 R HN 0.898 nan 8.270 nan 0.000 0.450 65 N N -1.152 117.410 118.700 -0.230 0.000 2.853 65 N HA 0.227 4.967 4.740 -0.000 0.000 0.258 65 N C -1.235 174.289 175.510 0.023 0.000 1.444 65 N CA -0.880 52.100 53.050 -0.116 0.000 0.837 65 N CB 1.005 39.543 38.487 0.085 0.000 1.489 65 N HN 0.114 nan 8.380 nan 0.000 0.529 66 V N 0.513 120.418 119.914 -0.015 0.000 2.485 66 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 66 V C 1.129 177.420 176.094 0.328 0.000 1.022 66 V CA 0.612 62.973 62.300 0.102 0.000 1.067 66 V CB -0.512 31.297 31.823 -0.023 0.000 0.967 66 V HN 1.235 nan 8.190 nan 0.000 0.479 67 A N 5.260 128.210 122.820 0.217 0.000 2.905 67 A HA -0.197 4.123 4.320 -0.000 0.000 0.260 67 A C 0.874 178.565 177.584 0.177 0.000 1.398 67 A CA 0.634 52.781 52.037 0.183 0.000 0.840 67 A CB -2.210 16.896 19.000 0.177 0.000 1.059 67 A HN 1.996 nan 8.150 nan 0.000 0.647 68 N N -1.511 117.306 118.700 0.194 0.000 2.666 68 N HA -0.200 4.540 4.740 -0.000 0.000 0.274 68 N C -0.271 175.323 175.510 0.140 0.000 1.043 68 N CA 1.512 54.661 53.050 0.164 0.000 0.782 68 N CB -1.560 36.997 38.487 0.117 0.000 0.912 68 N HN 0.880 nan 8.380 nan 0.000 0.556 69 L N 0.132 121.468 121.223 0.188 0.000 2.360 69 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 69 L C 0.705 177.586 176.870 0.018 0.000 1.057 69 L CA -1.121 53.735 54.840 0.026 0.000 0.803 69 L CB 1.800 43.736 42.059 -0.205 0.000 1.207 69 L HN 0.061 nan 8.230 nan 0.000 0.445 70 V N 4.026 123.885 119.914 -0.092 0.000 2.313 70 V HA 0.291 4.411 4.120 -0.000 0.000 0.262 70 V C 0.257 176.216 176.094 -0.225 0.000 1.011 70 V CA -0.301 61.943 62.300 -0.093 0.000 0.858 70 V CB 0.823 32.614 31.823 -0.053 0.000 1.104 70 V HN 0.498 nan 8.190 nan 0.000 0.456 71 I N 2.918 123.287 120.570 -0.335 0.000 2.588 71 I HA 0.138 4.308 4.170 -0.000 0.000 0.283 71 I C 1.884 177.841 176.117 -0.267 0.000 1.119 71 I CA -0.280 60.719 61.300 -0.501 0.000 1.419 71 I CB 0.586 38.161 38.000 -0.707 0.000 1.394 71 I HN 0.558 nan 8.210 nan 0.000 0.562 72 H N 3.468 122.423 119.070 -0.192 0.000 2.362 72 H HA -0.156 4.400 4.556 -0.000 0.000 0.294 72 H C 1.729 177.001 175.328 -0.094 0.000 1.113 72 H CA 2.181 58.158 56.048 -0.118 0.000 1.253 72 H CB -0.427 29.281 29.762 -0.090 0.000 1.363 72 H HN 0.707 nan 8.280 nan 0.000 0.494 73 T N -1.506 113.070 114.554 0.036 0.000 3.215 73 T HA 0.106 4.455 4.350 -0.000 0.000 0.271 73 T C 0.064 174.770 174.700 0.009 0.000 1.012 73 T CA -0.366 61.746 62.100 0.020 0.000 0.899 73 T CB -0.110 68.780 68.868 0.037 0.000 1.089 73 T HN 0.028 nan 8.240 nan 0.000 0.552 74 D N 1.427 121.818 120.400 -0.015 0.000 2.393 74 D HA 0.182 4.822 4.640 -0.000 0.000 0.232 74 D C 1.097 177.419 176.300 0.037 0.000 1.192 74 D CA -0.770 53.256 54.000 0.043 0.000 0.882 74 D CB 0.680 41.522 40.800 0.070 0.000 1.038 74 D HN 0.025 nan 8.370 nan 0.000 0.499 75 L N 4.625 125.874 121.223 0.043 0.000 2.275 75 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 75 L C 1.727 178.605 176.870 0.012 0.000 1.119 75 L CA 1.242 56.095 54.840 0.022 0.000 0.790 75 L CB -0.885 41.188 42.059 0.024 0.000 0.919 75 L HN 0.527 nan 8.230 nan 0.000 0.443 76 N N -0.715 118.007 118.700 0.036 0.000 2.022 76 N HA -0.256 4.484 4.740 -0.000 0.000 0.194 76 N C 2.123 177.574 175.510 -0.098 0.000 1.057 76 N CA 2.018 55.079 53.050 0.020 0.000 0.849 76 N CB -0.815 37.733 38.487 0.102 0.000 1.044 76 N HN 0.526 nan 8.380 nan 0.000 0.424 77 C N 1.009 120.211 119.300 -0.164 0.000 2.429 77 C HA 0.045 4.504 4.460 -0.000 0.000 0.277 77 C C 2.982 177.848 174.990 -0.207 0.000 1.262 77 C CA 0.355 59.116 59.018 -0.428 0.000 1.733 77 C CB -1.430 26.169 27.740 -0.235 0.000 2.010 77 C HN 0.514 nan 8.230 nan 0.000 0.483 78 L N 0.632 121.798 121.223 -0.095 0.000 2.131 78 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 78 L C 2.784 179.636 176.870 -0.030 0.000 1.092 78 L CA 1.772 56.579 54.840 -0.056 0.000 0.759 78 L CB -0.560 41.478 42.059 -0.034 0.000 0.903 78 L HN 0.344 nan 8.230 nan 0.000 0.435 79 S N -0.781 114.906 115.700 -0.021 0.000 2.387 79 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 79 S C 2.024 176.670 174.600 0.077 0.000 1.026 79 S CA 0.837 59.050 58.200 0.021 0.000 0.972 79 S CB -0.026 63.180 63.200 0.009 0.000 0.814 79 S HN 0.149 nan 8.310 nan 0.000 0.477 80 V N 1.513 121.452 119.914 0.042 0.000 2.261 80 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 80 V C 2.332 178.574 176.094 0.247 0.000 1.047 80 V CA 1.432 63.838 62.300 0.176 0.000 1.015 80 V CB -0.793 31.029 31.823 -0.003 0.000 0.642 80 V HN 0.319 nan 8.190 nan 0.000 0.446 81 V N -0.118 119.847 119.914 0.084 0.000 2.255 81 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 81 V C 2.561 178.675 176.094 0.033 0.000 1.051 81 V CA 2.421 64.750 62.300 0.049 0.000 1.018 81 V CB -0.762 31.042 31.823 -0.032 0.000 0.641 81 V HN 0.571 nan 8.190 nan 0.000 0.445 82 Q N -0.883 118.933 119.800 0.026 0.000 2.096 82 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 82 Q C 2.215 178.237 176.000 0.035 0.000 0.982 82 Q CA 2.409 58.216 55.803 0.006 0.000 0.850 82 Q CB -0.400 28.346 28.738 0.013 0.000 0.901 82 Q HN 0.766 nan 8.270 nan 0.000 0.422 83 Y N 0.488 120.772 120.300 -0.027 0.000 2.145 83 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 83 Y C 2.207 178.007 175.900 -0.167 0.000 1.145 83 Y CA 1.908 59.971 58.100 -0.062 0.000 1.148 83 Y CB -0.568 37.899 38.460 0.013 0.000 0.981 83 Y HN 0.185 nan 8.280 nan 0.000 0.507 84 A N -0.617 122.157 122.820 -0.077 0.000 1.883 84 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 84 A C 2.324 179.771 177.584 -0.229 0.000 1.186 84 A CA 2.353 54.238 52.037 -0.254 0.000 0.624 84 A CB -1.347 17.672 19.000 0.030 0.000 0.822 84 A HN 0.328 nan 8.150 nan 0.000 0.444 85 V N 0.494 120.318 119.914 -0.150 0.000 2.255 85 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 85 V C 2.091 178.079 176.094 -0.178 0.000 1.038 85 V CA 2.242 64.445 62.300 -0.162 0.000 1.008 85 V CB -0.831 30.895 31.823 -0.161 0.000 0.645 85 V HN 0.495 nan 8.190 nan 0.000 0.449 86 D N -0.368 119.932 120.400 -0.166 0.000 2.234 86 D HA -0.049 4.590 4.640 -0.000 0.000 0.205 86 D C 1.909 178.088 176.300 -0.201 0.000 0.962 86 D CA 0.968 54.876 54.000 -0.154 0.000 0.855 86 D CB 0.154 40.888 40.800 -0.111 0.000 0.951 86 D HN 0.370 nan 8.370 nan 0.000 0.500 87 V N 0.151 119.874 119.914 -0.318 0.000 2.627 87 V HA 0.049 4.169 4.120 -0.000 0.000 0.239 87 V C 2.286 178.109 176.094 -0.451 0.000 1.077 87 V CA 0.386 62.430 62.300 -0.426 0.000 1.103 87 V CB -0.029 31.370 31.823 -0.706 0.000 0.802 87 V HN 0.081 nan 8.190 nan 0.000 0.482 88 L N -0.399 120.490 121.223 -0.557 0.000 2.418 88 L HA 0.170 4.510 4.340 -0.000 0.000 0.218 88 L C 0.689 177.398 176.870 -0.268 0.000 1.125 88 L CA 0.515 55.099 54.840 -0.426 0.000 0.835 88 L CB -0.422 41.321 42.059 -0.527 0.000 0.953 88 L HN 0.429 nan 8.230 nan 0.000 0.454 89 E N 0.690 120.741 120.200 -0.248 0.000 2.320 89 E HA -0.168 4.182 4.350 -0.000 0.000 0.234 89 E C 0.012 176.514 176.600 -0.164 0.000 1.183 89 E CA 0.181 56.472 56.400 -0.181 0.000 0.713 89 E CB -1.478 28.133 29.700 -0.148 0.000 1.226 89 E HN 0.384 nan 8.360 nan 0.000 0.382 90 V N -2.098 117.719 119.914 -0.161 0.000 2.872 90 V HA -0.031 4.089 4.120 -0.000 0.000 0.307 90 V C 1.273 177.257 176.094 -0.184 0.000 1.072 90 V CA 0.442 62.660 62.300 -0.137 0.000 1.148 90 V CB 1.192 32.981 31.823 -0.056 0.000 0.954 90 V HN 0.277 nan 8.190 nan 0.000 0.490 91 E N 1.157 121.192 120.200 -0.276 0.000 2.340 91 E HA 0.142 4.492 4.350 -0.000 0.000 0.194 91 E C -0.008 176.219 176.600 -0.621 0.000 0.996 91 E CA 0.427 56.572 56.400 -0.425 0.000 0.869 91 E CB 0.190 29.604 29.700 -0.478 0.000 0.835 91 E HN 0.836 nan 8.360 nan 0.000 0.493 92 H N -0.505 118.466 119.070 -0.165 0.000 2.768 92 H HA 0.455 5.011 4.556 -0.000 0.000 0.371 92 H C -0.652 174.721 175.328 0.075 0.000 1.151 92 H CA -0.594 55.456 56.048 0.003 0.000 1.165 92 H CB 1.873 31.675 29.762 0.068 0.000 1.722 92 H HN -0.085 nan 8.280 nan 0.000 0.543 93 I N 3.847 124.540 120.570 0.206 0.000 2.478 93 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 93 I C -0.408 175.738 176.117 0.049 0.000 1.042 93 I CA -0.434 60.933 61.300 0.111 0.000 1.067 93 I CB 1.909 39.917 38.000 0.013 0.000 1.233 93 I HN 0.269 nan 8.210 nan 0.000 0.431 94 I N 6.860 127.376 120.570 -0.089 0.000 2.406 94 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 94 I C -0.431 175.359 176.117 -0.544 0.000 0.999 94 I CA -0.542 60.490 61.300 -0.446 0.000 1.124 94 I CB 2.083 39.569 38.000 -0.856 0.000 1.289 94 I HN 0.360 nan 8.210 nan 0.000 0.441 95 I N 5.851 126.154 120.570 -0.445 0.000 2.330 95 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 95 I C -0.542 175.371 176.117 -0.340 0.000 1.025 95 I CA -0.348 60.760 61.300 -0.320 0.000 1.197 95 I CB 1.392 39.315 38.000 -0.129 0.000 1.358 95 I HN 0.558 nan 8.210 nan 0.000 0.467 96 C N 5.944 124.988 119.300 -0.426 0.000 2.298 96 C HA 0.829 5.289 4.460 -0.000 0.000 0.323 96 C C 0.766 175.793 174.990 0.061 0.000 1.284 96 C CA -0.100 58.817 59.018 -0.169 0.000 1.577 96 C CB 0.018 27.586 27.740 -0.286 0.000 2.249 96 C HN 0.936 nan 8.230 nan 0.000 0.497 97 G N 3.097 111.935 108.800 0.063 0.000 2.601 97 G HA2 0.766 4.726 3.960 -0.000 0.000 0.317 97 G HA3 0.766 4.726 3.960 -0.000 0.000 0.317 97 G C -1.285 173.562 174.900 -0.089 0.000 1.246 97 G CA -0.439 44.672 45.100 0.018 0.000 1.012 97 G HN 1.052 nan 8.290 nan 0.000 0.494 98 H N -2.821 115.998 119.070 -0.419 0.000 3.026 98 H HA 0.458 5.014 4.556 -0.000 0.000 0.352 98 H C -1.710 173.315 175.328 -0.504 0.000 1.090 98 H CA -1.120 54.505 56.048 -0.705 0.000 1.268 98 H CB 0.554 29.793 29.762 -0.873 0.000 1.816 98 H HN 0.457 nan 8.280 nan 0.000 0.518 99 Y N 2.128 122.281 120.300 -0.244 0.000 2.620 99 Y HA 0.308 4.858 4.550 -0.000 0.000 0.330 99 Y C 1.749 177.537 175.900 -0.187 0.000 1.186 99 Y CA 1.445 59.441 58.100 -0.174 0.000 1.467 99 Y CB 0.799 39.221 38.460 -0.064 0.000 1.262 99 Y HN 1.195 nan 8.280 nan 0.000 0.550 100 G N 0.548 109.322 108.800 -0.043 0.000 2.176 100 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.232 100 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.232 100 G C 0.249 175.069 174.900 -0.133 0.000 0.986 100 G CA -0.490 44.585 45.100 -0.042 0.000 0.643 100 G HN 0.945 nan 8.290 nan 0.000 0.522 101 C N 2.194 121.254 119.300 -0.399 0.000 2.437 101 C HA 0.440 4.900 4.460 -0.000 0.000 0.399 101 C C 2.371 177.294 174.990 -0.111 0.000 1.478 101 C CA 1.162 59.933 59.018 -0.412 0.000 1.538 101 C CB -0.310 27.083 27.740 -0.578 0.000 2.506 101 C HN 1.159 nan 8.230 nan 0.000 0.603 102 G N 4.524 113.320 108.800 -0.007 0.000 2.471 102 G HA2 0.031 3.991 3.960 -0.000 0.000 0.219 102 G HA3 0.031 3.991 3.960 -0.000 0.000 0.219 102 G C 1.471 176.375 174.900 0.006 0.000 1.125 102 G CA 0.931 46.035 45.100 0.006 0.000 0.775 102 G HN 1.084 nan 8.290 nan 0.000 0.548 103 G N 0.517 109.330 108.800 0.022 0.000 2.394 103 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 103 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 103 G C 1.749 176.662 174.900 0.022 0.000 1.176 103 G CA 1.072 46.201 45.100 0.048 0.000 0.786 103 G HN 0.273 nan 8.290 nan 0.000 0.533 104 V N 0.690 120.597 119.914 -0.011 0.000 2.287 104 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 104 V C 2.764 178.821 176.094 -0.062 0.000 1.053 104 V CA 2.388 64.672 62.300 -0.026 0.000 1.027 104 V CB -0.588 31.207 31.823 -0.046 0.000 0.646 104 V HN 0.499 nan 8.190 nan 0.000 0.447 105 Q N -0.067 119.695 119.800 -0.063 0.000 2.020 105 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 105 Q C 2.277 178.221 176.000 -0.094 0.000 0.982 105 Q CA 2.075 57.828 55.803 -0.082 0.000 0.838 105 Q CB -0.340 28.367 28.738 -0.051 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.423 106 A N 0.615 123.402 122.820 -0.054 0.000 1.972 106 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 106 A C 2.234 179.784 177.584 -0.058 0.000 1.169 106 A CA 1.609 53.620 52.037 -0.044 0.000 0.635 106 A CB -0.883 18.112 19.000 -0.010 0.000 0.810 106 A HN 0.574 nan 8.150 nan 0.000 0.446 107 A N -0.071 122.714 122.820 -0.058 0.000 1.902 107 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 107 A C 2.210 179.703 177.584 -0.153 0.000 1.181 107 A CA 2.169 54.170 52.037 -0.060 0.000 0.623 107 A CB -1.062 17.925 19.000 -0.023 0.000 0.818 107 A HN 1.160 nan 8.150 nan 0.000 0.443 108 V N -2.898 116.838 119.914 -0.298 0.000 3.406 108 V HA 0.083 4.203 4.120 -0.000 0.000 0.263 108 V C 1.003 176.892 176.094 -0.341 0.000 1.172 108 V CA 1.451 63.419 62.300 -0.554 0.000 1.140 108 V CB -0.575 30.606 31.823 -1.071 0.000 0.784 108 V HN 0.579 nan 8.190 nan 0.000 0.467 109 E N 0.582 120.662 120.200 -0.201 0.000 2.558 109 E HA 0.226 4.576 4.350 -0.000 0.000 0.205 109 E C -0.472 176.088 176.600 -0.066 0.000 1.006 109 E CA -0.408 55.921 56.400 -0.118 0.000 0.961 109 E CB -0.117 29.525 29.700 -0.097 0.000 1.044 109 E HN 0.508 nan 8.360 nan 0.000 0.465 110 N N 3.124 121.787 118.700 -0.060 0.000 3.054 110 N HA -0.158 4.582 4.740 -0.000 0.000 0.305 110 N C -2.022 173.477 175.510 -0.017 0.000 1.084 110 N CA 0.443 53.476 53.050 -0.028 0.000 0.842 110 N CB -0.334 38.145 38.487 -0.013 0.000 0.953 110 N HN 0.303 nan 8.380 nan 0.000 0.625 111 P HA -0.002 nan 4.420 nan 0.000 0.252 111 P C -0.335 176.963 177.300 -0.004 0.000 1.265 111 P CA 0.188 63.282 63.100 -0.011 0.000 0.775 111 P CB 0.162 31.854 31.700 -0.012 0.000 1.128 112 E N -1.163 119.037 120.200 -0.002 0.000 2.271 112 E HA -0.178 4.172 4.350 -0.000 0.000 0.223 112 E C 0.202 176.803 176.600 0.002 0.000 1.223 112 E CA -0.202 56.199 56.400 0.002 0.000 0.704 112 E CB -1.617 28.084 29.700 0.001 0.000 1.194 112 E HN 0.354 nan 8.360 nan 0.000 0.375 113 L N -0.656 120.570 121.223 0.004 0.000 2.554 113 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 113 L C 1.471 178.345 176.870 0.005 0.000 1.137 113 L CA 0.712 55.555 54.840 0.004 0.000 0.863 113 L CB -0.249 41.814 42.059 0.006 0.000 0.985 113 L HN 0.618 nan 8.230 nan 0.000 0.451 114 G N 0.066 108.871 108.800 0.008 0.000 2.443 114 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.209 114 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.209 114 G C 0.138 175.048 174.900 0.017 0.000 1.176 114 G CA -0.103 45.003 45.100 0.009 0.000 1.074 114 G HN -0.061 nan 8.290 nan 0.000 0.577 115 L N 0.445 121.676 121.223 0.015 0.000 2.051 115 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 115 L C 2.749 179.648 176.870 0.048 0.000 1.076 115 L CA 3.193 58.048 54.840 0.025 0.000 0.758 115 L CB -0.738 41.327 42.059 0.010 0.000 0.890 115 L HN 0.888 nan 8.230 nan 0.000 0.433 116 I N -0.100 120.490 120.570 0.035 0.000 2.399 116 I HA -0.340 3.830 4.170 -0.000 0.000 0.254 116 I C 2.048 178.241 176.117 0.128 0.000 1.146 116 I CA 1.626 62.964 61.300 0.064 0.000 1.412 116 I CB -0.657 37.356 38.000 0.022 0.000 1.076 116 I HN 0.444 nan 8.210 nan 0.000 0.432 117 N N 0.508 119.257 118.700 0.082 0.000 2.149 117 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 117 N C 1.571 177.130 175.510 0.083 0.000 1.019 117 N CA 1.370 54.462 53.050 0.071 0.000 0.857 117 N CB -0.232 38.275 38.487 0.033 0.000 0.997 117 N HN 0.463 nan 8.380 nan 0.000 0.426 118 N N 0.159 118.917 118.700 0.097 0.000 2.120 118 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 118 N C 1.365 176.956 175.510 0.135 0.000 1.024 118 N CA 0.818 53.916 53.050 0.081 0.000 0.852 118 N CB -0.371 38.172 38.487 0.094 0.000 1.003 118 N HN 0.501 nan 8.380 nan 0.000 0.424 119 W N 2.148 123.473 121.300 0.042 0.000 2.363 119 W HA -0.031 4.629 4.660 -0.000 0.000 0.296 119 W C 1.421 178.013 176.519 0.121 0.000 1.212 119 W CA 0.646 58.063 57.345 0.121 0.000 1.260 119 W CB -0.075 29.436 29.460 0.085 0.000 1.131 119 W HN 0.026 nan 8.180 nan 0.000 0.530 120 L N 0.516 121.884 121.223 0.242 0.000 2.395 120 L HA -0.150 4.190 4.340 -0.000 0.000 0.218 120 L C 2.350 179.230 176.870 0.016 0.000 1.130 120 L CA 0.201 55.116 54.840 0.126 0.000 0.826 120 L CB -0.763 41.369 42.059 0.123 0.000 0.941 120 L HN -0.088 nan 8.230 nan 0.000 0.451 121 L N -0.716 120.469 121.223 -0.063 0.000 2.261 121 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 121 L C 2.555 179.311 176.870 -0.190 0.000 1.114 121 L CA 0.767 55.520 54.840 -0.145 0.000 0.777 121 L CB -0.716 41.212 42.059 -0.218 0.000 0.910 121 L HN 0.411 nan 8.230 nan 0.000 0.440 122 H N -0.446 118.568 119.070 -0.094 0.000 2.457 122 H HA -0.027 4.529 4.556 -0.000 0.000 0.294 122 H C 2.294 177.593 175.328 -0.048 0.000 1.064 122 H CA 1.277 57.252 56.048 -0.123 0.000 1.330 122 H CB 0.282 29.882 29.762 -0.270 0.000 1.395 122 H HN 0.407 nan 8.280 nan 0.000 0.541 123 I N 0.093 120.715 120.570 0.085 0.000 2.480 123 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 123 I C 2.792 179.017 176.117 0.180 0.000 1.124 123 I CA 0.409 61.779 61.300 0.117 0.000 1.444 123 I CB -0.080 37.974 38.000 0.090 0.000 1.098 123 I HN 0.030 nan 8.210 nan 0.000 0.428 124 R N 1.326 121.909 120.500 0.139 0.000 2.105 124 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 124 R C 1.715 178.208 176.300 0.320 0.000 1.135 124 R CA 2.002 58.243 56.100 0.235 0.000 0.967 124 R CB -0.223 30.137 30.300 0.100 0.000 0.861 124 R HN 0.277 nan 8.270 nan 0.000 0.442 125 D N 0.582 121.068 120.400 0.143 0.000 2.149 125 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 125 D C 1.922 178.360 176.300 0.230 0.000 0.990 125 D CA 1.473 55.543 54.000 0.118 0.000 0.839 125 D CB -0.139 40.694 40.800 0.055 0.000 0.948 125 D HN 0.394 nan 8.370 nan 0.000 0.460 126 I N 0.064 120.792 120.570 0.264 0.000 2.252 126 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 126 I C 2.564 178.925 176.117 0.407 0.000 1.102 126 I CA 0.588 62.078 61.300 0.317 0.000 1.385 126 I CB -0.256 37.925 38.000 0.301 0.000 1.064 126 I HN 0.187 nan 8.210 nan 0.000 0.414 127 W N 2.034 123.474 121.300 0.234 0.000 2.321 127 W HA -0.295 4.365 4.660 -0.000 0.000 0.306 127 W C 2.106 178.714 176.519 0.148 0.000 1.217 127 W CA 1.679 59.135 57.345 0.185 0.000 1.257 127 W CB -0.382 29.186 29.460 0.180 0.000 1.145 127 W HN 0.072 nan 8.180 nan 0.000 0.509 128 F N 1.014 121.052 119.950 0.147 0.000 2.163 128 F HA -0.076 4.451 4.527 0.000 0.000 0.297 128 F C 2.603 178.355 175.800 -0.080 0.000 1.094 128 F CA 2.023 60.022 58.000 -0.001 0.000 1.290 128 F CB -1.192 37.853 39.000 0.075 0.000 1.017 128 F HN -0.215 nan 8.300 nan 0.000 0.483 129 K N -0.303 120.166 120.400 0.115 0.000 2.074 129 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 129 K C 0.761 177.161 176.600 -0.334 0.000 1.048 129 K CA 1.708 57.916 56.287 -0.132 0.000 0.926 129 K CB -0.265 32.103 32.500 -0.220 0.000 0.713 129 K HN 0.325 nan 8.250 nan 0.000 0.444 130 H N 0.130 119.167 119.070 -0.055 0.000 2.524 130 H HA 0.101 4.657 4.556 -0.000 0.000 0.297 130 H C 1.431 176.611 175.328 -0.247 0.000 1.115 130 H CA 0.467 56.441 56.048 -0.122 0.000 1.027 130 H CB 0.584 30.286 29.762 -0.099 0.000 1.591 130 H HN 0.328 nan 8.280 nan 0.000 0.543 131 S N -0.217 115.352 115.700 -0.219 0.000 2.387 131 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 131 S C 2.104 176.549 174.600 -0.258 0.000 1.035 131 S CA 1.510 59.498 58.200 -0.354 0.000 1.014 131 S CB -0.082 62.934 63.200 -0.307 0.000 0.836 131 S HN 0.213 nan 8.310 nan 0.000 0.466 132 S N 1.956 117.564 115.700 -0.154 0.000 2.345 132 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 132 S C 1.754 176.291 174.600 -0.105 0.000 1.031 132 S CA 0.953 59.085 58.200 -0.114 0.000 0.984 132 S CB -0.664 62.492 63.200 -0.074 0.000 0.874 132 S HN 0.425 nan 8.310 nan 0.000 0.451 133 L N 2.013 123.188 121.223 -0.079 0.000 2.042 133 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 133 L C 1.833 178.637 176.870 -0.110 0.000 1.076 133 L CA 1.727 56.526 54.840 -0.068 0.000 0.749 133 L CB -0.686 41.354 42.059 -0.031 0.000 0.893 133 L HN 0.293 nan 8.230 nan 0.000 0.432 134 L N -1.235 119.878 121.223 -0.184 0.000 2.240 134 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 134 L C 2.403 179.134 176.870 -0.233 0.000 1.106 134 L CA 0.750 55.434 54.840 -0.259 0.000 0.793 134 L CB -1.038 40.697 42.059 -0.540 0.000 0.927 134 L HN 0.421 nan 8.230 nan 0.000 0.446 135 G N -0.272 108.396 108.800 -0.219 0.000 2.448 135 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 135 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 135 G C 1.153 175.995 174.900 -0.096 0.000 1.135 135 G CA 0.091 45.096 45.100 -0.159 0.000 0.784 135 G HN 0.395 nan 8.290 nan 0.000 0.543 136 E N -0.581 119.567 120.200 -0.086 0.000 2.394 136 E HA 0.274 4.624 4.350 -0.000 0.000 0.191 136 E C 0.048 176.620 176.600 -0.048 0.000 1.044 136 E CA -0.460 55.906 56.400 -0.057 0.000 0.939 136 E CB 0.323 29.993 29.700 -0.051 0.000 1.089 136 E HN 0.251 nan 8.360 nan 0.000 0.456 137 M N 1.586 121.154 119.600 -0.053 0.000 2.478 137 M HA 0.250 4.730 4.480 -0.000 0.000 0.327 137 M C -2.335 173.955 176.300 -0.017 0.000 1.187 137 M CA -2.759 52.520 55.300 -0.035 0.000 1.022 137 M CB 1.136 33.712 32.600 -0.039 0.000 1.629 137 M HN -0.275 nan 8.290 nan 0.000 0.461 138 P HA 0.006 nan 4.420 nan 0.000 0.225 138 P C -0.056 177.254 177.300 0.015 0.000 1.768 138 P CA 0.248 63.348 63.100 0.001 0.000 0.943 138 P CB 0.047 31.745 31.700 -0.003 0.000 1.936 139 Q N 1.921 121.737 119.800 0.026 0.000 1.901 139 Q HA -0.342 3.998 4.340 -0.000 0.000 0.222 139 Q C 0.837 176.875 176.000 0.063 0.000 2.805 139 Q CA 3.049 58.884 55.803 0.053 0.000 0.387 139 Q CB -1.436 27.329 28.738 0.044 0.000 0.556 139 Q HN 0.339 nan 8.270 nan 0.000 0.493 140 E N 0.111 120.336 120.200 0.042 0.000 2.526 140 E HA -0.119 4.231 4.350 -0.000 0.000 0.205 140 E C 1.455 178.078 176.600 0.038 0.000 1.104 140 E CA 1.121 57.544 56.400 0.038 0.000 0.899 140 E CB -0.138 29.575 29.700 0.022 0.000 0.838 140 E HN 0.342 nan 8.360 nan 0.000 0.564 141 R N 0.098 120.623 120.500 0.043 0.000 2.509 141 R HA 0.209 4.549 4.340 -0.000 0.000 0.297 141 R C 1.286 177.627 176.300 0.068 0.000 0.951 141 R CA -0.099 56.022 56.100 0.037 0.000 1.103 141 R CB 0.335 30.641 30.300 0.011 0.000 1.283 141 R HN 0.012 nan 8.270 nan 0.000 0.534 142 R N 0.157 120.722 120.500 0.109 0.000 2.057 142 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 142 R C 2.038 178.485 176.300 0.245 0.000 1.136 142 R CA 1.245 57.454 56.100 0.181 0.000 0.952 142 R CB -0.233 30.239 30.300 0.286 0.000 0.848 142 R HN 0.148 nan 8.270 nan 0.000 0.430 143 L N 0.943 122.287 121.223 0.202 0.000 2.079 143 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 143 L C 1.636 178.595 176.870 0.148 0.000 1.081 143 L CA 1.180 56.109 54.840 0.150 0.000 0.752 143 L CB -0.492 41.608 42.059 0.068 0.000 0.896 143 L HN 0.224 nan 8.230 nan 0.000 0.433 144 D N -0.862 119.634 120.400 0.160 0.000 2.183 144 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 144 D C 2.163 178.612 176.300 0.248 0.000 0.969 144 D CA 1.393 55.549 54.000 0.261 0.000 0.842 144 D CB -0.082 40.812 40.800 0.158 0.000 0.957 144 D HN 0.275 nan 8.370 nan 0.000 0.484 145 T N 1.493 116.141 114.554 0.156 0.000 2.701 145 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 145 T C 1.954 176.714 174.700 0.099 0.000 1.040 145 T CA 0.464 62.629 62.100 0.108 0.000 1.147 145 T CB -0.399 68.502 68.868 0.054 0.000 0.865 145 T HN 0.028 nan 8.240 nan 0.000 0.426 146 L N 1.396 122.710 121.223 0.152 0.000 2.043 146 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 146 L C 2.704 179.637 176.870 0.105 0.000 1.075 146 L CA 1.558 56.506 54.840 0.179 0.000 0.752 146 L CB -1.202 41.052 42.059 0.326 0.000 0.891 146 L HN 0.484 nan 8.230 nan 0.000 0.432 147 C N 0.021 119.369 119.300 0.080 0.000 2.401 147 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 147 C C 2.599 177.575 174.990 -0.023 0.000 1.233 147 C CA 1.628 60.640 59.018 -0.011 0.000 1.753 147 C CB -0.971 26.721 27.740 -0.079 0.000 2.029 147 C HN 0.700 nan 8.230 nan 0.000 0.478 148 E N 0.156 120.374 120.200 0.031 0.000 2.107 148 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 148 E C 2.200 178.813 176.600 0.022 0.000 0.982 148 E CA 1.082 57.504 56.400 0.038 0.000 0.809 148 E CB -0.242 29.522 29.700 0.105 0.000 0.756 148 E HN 0.660 nan 8.360 nan 0.000 0.459 149 L N 1.355 122.574 121.223 -0.006 0.000 2.046 149 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 149 L C 2.464 179.356 176.870 0.036 0.000 1.077 149 L CA 1.163 55.965 54.840 -0.064 0.000 0.747 149 L CB -0.473 41.485 42.059 -0.167 0.000 0.896 149 L HN 0.178 nan 8.230 nan 0.000 0.432 150 N N 0.045 118.782 118.700 0.062 0.000 2.043 150 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 150 N C 1.717 177.270 175.510 0.071 0.000 1.037 150 N CA 1.668 54.765 53.050 0.080 0.000 0.851 150 N CB -0.265 38.260 38.487 0.063 0.000 1.027 150 N HN 0.022 nan 8.380 nan 0.000 0.422 151 V N 0.979 120.923 119.914 0.050 0.000 2.282 151 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 151 V C 2.365 178.515 176.094 0.093 0.000 1.057 151 V CA 2.041 64.373 62.300 0.052 0.000 1.032 151 V CB -0.567 31.280 31.823 0.040 0.000 0.645 151 V HN 0.410 nan 8.190 nan 0.000 0.447 152 M N -0.901 118.769 119.600 0.117 0.000 2.117 152 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 152 M C 2.284 178.749 176.300 0.276 0.000 1.065 152 M CA 1.660 57.071 55.300 0.186 0.000 1.114 152 M CB -0.574 32.111 32.600 0.141 0.000 1.361 152 M HN 0.271 nan 8.290 nan 0.000 0.408 153 E N 0.365 120.714 120.200 0.247 0.000 2.077 153 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 153 E C 2.138 178.847 176.600 0.182 0.000 0.989 153 E CA 1.104 57.665 56.400 0.268 0.000 0.800 153 E CB -0.365 29.467 29.700 0.220 0.000 0.746 153 E HN 0.521 nan 8.360 nan 0.000 0.452 154 Q N 0.280 120.144 119.800 0.105 0.000 2.167 154 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 154 Q C 2.457 178.490 176.000 0.055 0.000 0.970 154 Q CA 0.588 56.415 55.803 0.039 0.000 0.855 154 Q CB -0.583 28.163 28.738 0.015 0.000 0.911 154 Q HN 0.173 nan 8.270 nan 0.000 0.438 155 V N 0.362 120.336 119.914 0.100 0.000 2.427 155 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 155 V C 2.040 178.207 176.094 0.121 0.000 1.051 155 V CA 1.592 63.950 62.300 0.097 0.000 1.048 155 V CB -0.732 31.172 31.823 0.134 0.000 0.666 155 V HN 0.235 nan 8.190 nan 0.000 0.456 156 Y N 2.102 122.400 120.300 -0.003 0.000 2.145 156 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 156 Y C 2.542 178.435 175.900 -0.012 0.000 1.145 156 Y CA 1.795 59.826 58.100 -0.115 0.000 1.148 156 Y CB -0.504 37.742 38.460 -0.358 0.000 0.981 156 Y HN 0.306 nan 8.280 nan 0.000 0.507 157 N N 0.292 119.023 118.700 0.051 0.000 2.104 157 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 157 N C 1.902 177.406 175.510 -0.010 0.000 1.024 157 N CA 1.482 54.556 53.050 0.040 0.000 0.853 157 N CB -0.832 37.624 38.487 -0.052 0.000 1.008 157 N HN 0.411 nan 8.380 nan 0.000 0.424 158 L N 0.972 122.168 121.223 -0.046 0.000 2.017 158 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 158 L C 2.103 178.873 176.870 -0.166 0.000 1.073 158 L CA 1.881 56.667 54.840 -0.090 0.000 0.745 158 L CB -1.151 40.862 42.059 -0.076 0.000 0.894 158 L HN 0.159 nan 8.230 nan 0.000 0.432 159 G N -1.918 106.785 108.800 -0.162 0.000 2.450 159 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 159 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 159 G C 1.371 176.106 174.900 -0.274 0.000 1.130 159 G CA 0.830 45.818 45.100 -0.186 0.000 0.760 159 G HN 0.569 nan 8.290 nan 0.000 0.557 160 H N 0.576 119.530 119.070 -0.194 0.000 2.551 160 H HA 0.124 4.680 4.556 -0.000 0.000 0.266 160 H C 1.584 176.812 175.328 -0.166 0.000 0.977 160 H CA 0.547 56.469 56.048 -0.209 0.000 1.163 160 H CB -0.078 29.477 29.762 -0.345 0.000 1.381 160 H HN 0.418 nan 8.280 nan 0.000 0.581 161 S N 0.724 116.385 115.700 -0.065 0.000 2.572 161 S HA -0.027 4.443 4.470 -0.000 0.000 0.279 161 S C 1.813 176.352 174.600 -0.101 0.000 1.341 161 S CA 0.130 58.284 58.200 -0.077 0.000 1.043 161 S CB 1.309 64.451 63.200 -0.098 0.000 0.887 161 S HN 0.414 nan 8.310 nan 0.000 0.516 162 T N 1.241 115.747 114.554 -0.080 0.000 2.803 162 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 162 T C 1.664 176.301 174.700 -0.105 0.000 1.052 162 T CA 1.441 63.496 62.100 -0.075 0.000 1.136 162 T CB -0.904 67.929 68.868 -0.058 0.000 0.864 162 T HN 0.648 nan 8.240 nan 0.000 0.467 163 I N 0.464 120.959 120.570 -0.124 0.000 2.127 163 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 163 I C 2.901 178.870 176.117 -0.246 0.000 1.075 163 I CA 1.425 62.634 61.300 -0.152 0.000 1.334 163 I CB -0.459 37.458 38.000 -0.139 0.000 1.040 163 I HN 0.189 nan 8.210 nan 0.000 0.405 164 M N -0.164 119.228 119.600 -0.346 0.000 2.123 164 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 164 M C 2.409 178.362 176.300 -0.578 0.000 1.069 164 M CA 1.602 56.508 55.300 -0.656 0.000 1.133 164 M CB -1.091 31.012 32.600 -0.827 0.000 1.356 164 M HN 0.267 nan 8.290 nan 0.000 0.415 165 Q N -0.048 119.597 119.800 -0.257 0.000 2.061 165 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 165 Q C 2.240 178.236 176.000 -0.005 0.000 0.984 165 Q CA 1.773 57.565 55.803 -0.019 0.000 0.846 165 Q CB -0.636 28.111 28.738 0.014 0.000 0.902 165 Q HN 0.478 nan 8.270 nan 0.000 0.421 166 S N 1.113 116.771 115.700 -0.070 0.000 2.348 166 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 166 S C 2.075 176.648 174.600 -0.045 0.000 1.033 166 S CA 1.141 59.314 58.200 -0.046 0.000 1.010 166 S CB -0.373 62.789 63.200 -0.064 0.000 0.891 166 S HN 0.535 nan 8.310 nan 0.000 0.442 167 A N 1.456 124.200 122.820 -0.126 0.000 1.883 167 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 167 A C 1.914 179.508 177.584 0.016 0.000 1.186 167 A CA 1.545 53.509 52.037 -0.122 0.000 0.624 167 A CB -0.995 17.846 19.000 -0.264 0.000 0.822 167 A HN 0.635 nan 8.150 nan 0.000 0.444 168 W N 0.103 121.369 121.300 -0.057 0.000 2.363 168 W HA -0.091 4.569 4.660 0.000 0.000 0.296 168 W C 2.311 178.805 176.519 -0.042 0.000 1.212 168 W CA 1.321 58.634 57.345 -0.053 0.000 1.260 168 W CB -0.764 28.662 29.460 -0.057 0.000 1.131 168 W HN 0.470 nan 8.180 nan 0.000 0.530 169 K N 0.735 121.249 120.400 0.189 0.000 2.097 169 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 169 K C 1.955 178.592 176.600 0.061 0.000 1.049 169 K CA 1.252 57.597 56.287 0.098 0.000 0.933 169 K CB -0.174 32.364 32.500 0.064 0.000 0.717 169 K HN -0.002 nan 8.250 nan 0.000 0.442 170 R N -0.691 119.839 120.500 0.049 0.000 2.316 170 R HA -0.015 4.325 4.340 -0.000 0.000 0.202 170 R C 0.928 177.246 176.300 0.030 0.000 1.029 170 R CA 0.743 56.856 56.100 0.023 0.000 1.018 170 R CB 0.002 30.302 30.300 0.001 0.000 0.888 170 R HN 0.506 nan 8.270 nan 0.000 0.471 171 G N 1.631 110.467 108.800 0.060 0.000 2.137 171 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.237 171 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.237 171 G C -0.124 174.806 174.900 0.051 0.000 1.002 171 G CA 0.090 45.221 45.100 0.051 0.000 0.702 171 G HN 0.436 nan 8.290 nan 0.000 0.515 172 Q N -0.256 119.585 119.800 0.069 0.000 2.293 172 Q HA 0.522 4.862 4.340 -0.000 0.000 0.251 172 Q C -0.105 175.946 176.000 0.085 0.000 0.930 172 Q CA -0.515 55.311 55.803 0.039 0.000 0.893 172 Q CB 0.398 29.132 28.738 -0.007 0.000 1.215 172 Q HN 0.087 nan 8.270 nan 0.000 0.425 173 K N 2.507 122.923 120.400 0.025 0.000 2.262 173 K HA 0.313 4.633 4.320 -0.000 0.000 0.288 173 K C -1.389 175.202 176.600 -0.016 0.000 1.090 173 K CA -0.012 56.285 56.287 0.017 0.000 0.918 173 K CB 0.925 33.407 32.500 -0.031 0.000 1.139 173 K HN 0.288 nan 8.250 nan 0.000 0.462 174 V N 2.199 122.170 119.914 0.095 0.000 2.733 174 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 174 V C -0.553 175.650 176.094 0.181 0.000 1.084 174 V CA -0.936 61.387 62.300 0.038 0.000 0.905 174 V CB 2.471 34.276 31.823 -0.029 0.000 1.010 174 V HN 0.662 nan 8.190 nan 0.000 0.424 175 T N 5.617 120.177 114.554 0.010 0.000 2.824 175 T HA 0.702 5.052 4.350 -0.000 0.000 0.282 175 T C -0.360 174.257 174.700 -0.138 0.000 0.993 175 T CA -0.290 61.821 62.100 0.018 0.000 0.967 175 T CB 1.464 70.380 68.868 0.080 0.000 0.960 175 T HN 0.725 nan 8.240 nan 0.000 0.441 176 I N 0.726 121.193 120.570 -0.172 0.000 2.441 176 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 176 I C -0.658 175.213 176.117 -0.411 0.000 0.994 176 I CA -0.829 60.340 61.300 -0.218 0.000 1.144 176 I CB 1.448 39.440 38.000 -0.014 0.000 1.314 176 I HN 0.565 nan 8.210 nan 0.000 0.445 177 H N 3.762 122.804 119.070 -0.047 0.000 2.731 177 H HA 0.610 5.166 4.556 -0.000 0.000 0.368 177 H C -0.500 174.716 175.328 -0.187 0.000 1.168 177 H CA -0.976 55.009 56.048 -0.105 0.000 1.181 177 H CB 2.403 31.974 29.762 -0.319 0.000 1.743 177 H HN 0.941 nan 8.280 nan 0.000 0.547 178 G N 1.437 110.313 108.800 0.127 0.000 2.728 178 G HA2 0.357 4.316 3.960 -0.000 0.000 0.296 178 G HA3 0.357 4.316 3.960 -0.000 0.000 0.296 178 G C -1.370 173.760 174.900 0.382 0.000 1.401 178 G CA -0.387 44.791 45.100 0.130 0.000 1.007 178 G HN 0.300 nan 8.290 nan 0.000 0.527 179 W N 0.799 122.105 121.300 0.010 0.000 2.869 179 W HA 0.880 5.540 4.660 0.000 0.000 0.345 179 W C 0.179 176.707 176.519 0.015 0.000 1.191 179 W CA -1.484 55.878 57.345 0.028 0.000 1.104 179 W CB 2.108 31.580 29.460 0.019 0.000 1.471 179 W HN 0.821 nan 8.180 nan 0.000 0.612 180 A N 0.708 123.717 122.820 0.315 0.000 2.608 180 A HA 0.793 5.113 4.320 -0.000 0.000 0.292 180 A C -2.157 175.579 177.584 0.253 0.000 1.066 180 A CA -0.699 51.396 52.037 0.096 0.000 0.676 180 A CB 1.460 20.345 19.000 -0.191 0.000 1.277 180 A HN 0.935 nan 8.150 nan 0.000 0.413 181 Y N -1.397 118.949 120.300 0.076 0.000 2.656 181 Y HA 0.822 5.372 4.550 -0.000 0.000 0.334 181 Y C -0.128 175.982 175.900 0.350 0.000 1.179 181 Y CA -0.618 57.633 58.100 0.252 0.000 1.050 181 Y CB 0.661 39.241 38.460 0.199 0.000 1.308 181 Y HN 1.399 nan 8.280 nan 0.000 0.456 182 G N 0.557 109.652 108.800 0.492 0.000 2.498 182 G HA2 0.507 4.466 3.960 -0.000 0.000 0.312 182 G HA3 0.507 4.466 3.960 -0.000 0.000 0.312 182 G C -0.844 174.221 174.900 0.275 0.000 1.230 182 G CA -0.919 44.380 45.100 0.332 0.000 0.968 182 G HN 1.015 nan 8.290 nan 0.000 0.481 183 I N -1.248 119.343 120.570 0.036 0.000 3.780 183 I HA 0.319 4.489 4.170 -0.000 0.000 0.312 183 I C 0.595 176.609 176.117 -0.170 0.000 1.377 183 I CA -0.482 60.808 61.300 -0.018 0.000 1.224 183 I CB -0.684 37.282 38.000 -0.056 0.000 1.110 183 I HN 0.390 nan 8.210 nan 0.000 0.418 184 H N 0.817 119.968 119.070 0.137 0.000 3.058 184 H HA 0.256 4.812 4.556 -0.000 0.000 0.258 184 H C 0.542 175.914 175.328 0.074 0.000 1.015 184 H CA 0.980 57.078 56.048 0.084 0.000 1.210 184 H CB 0.706 30.504 29.762 0.060 0.000 1.481 184 H HN 0.599 nan 8.280 nan 0.000 0.492 185 D N -1.827 118.690 120.400 0.194 0.000 2.345 185 D HA 0.045 4.685 4.640 -0.000 0.000 0.290 185 D C 1.459 177.825 176.300 0.110 0.000 1.107 185 D CA 0.704 54.782 54.000 0.130 0.000 0.836 185 D CB 0.368 41.239 40.800 0.117 0.000 1.406 185 D HN 0.212 nan 8.370 nan 0.000 0.532 186 G N 1.614 110.514 108.800 0.167 0.000 2.258 186 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.274 186 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.274 186 G C -0.161 174.779 174.900 0.066 0.000 1.021 186 G CA 0.592 45.762 45.100 0.118 0.000 0.798 186 G HN 0.414 nan 8.290 nan 0.000 0.507 187 L N 0.408 121.715 121.223 0.139 0.000 2.276 187 L HA 0.655 4.995 4.340 -0.000 0.000 0.286 187 L C 0.596 177.553 176.870 0.145 0.000 1.061 187 L CA -0.756 54.137 54.840 0.088 0.000 0.807 187 L CB 1.032 43.131 42.059 0.067 0.000 1.177 187 L HN 0.154 nan 8.230 nan 0.000 0.429 188 L N 5.982 127.232 121.223 0.046 0.000 2.360 188 L HA 0.377 4.717 4.340 -0.000 0.000 0.276 188 L C 0.237 177.061 176.870 -0.077 0.000 1.121 188 L CA -0.130 54.722 54.840 0.020 0.000 0.845 188 L CB 0.236 42.193 42.059 -0.170 0.000 1.143 188 L HN 0.540 nan 8.230 nan 0.000 0.452 189 R N 1.971 122.485 120.500 0.024 0.000 2.265 189 R HA 0.186 4.526 4.340 -0.000 0.000 0.328 189 R C -0.813 175.460 176.300 -0.045 0.000 0.969 189 R CA -0.898 55.207 56.100 0.010 0.000 0.832 189 R CB 1.407 31.799 30.300 0.153 0.000 1.139 189 R HN 0.456 nan 8.270 nan 0.000 0.457 190 D N 4.048 124.358 120.400 -0.150 0.000 2.358 190 D HA -0.008 4.632 4.640 -0.000 0.000 0.258 190 D C 0.830 177.209 176.300 0.132 0.000 1.223 190 D CA -0.046 53.929 54.000 -0.041 0.000 0.886 190 D CB 0.963 41.731 40.800 -0.052 0.000 1.120 190 D HN 0.504 nan 8.370 nan 0.000 0.482 191 L N 2.759 124.125 121.223 0.238 0.000 2.675 191 L HA -0.007 4.333 4.340 -0.000 0.000 0.238 191 L C 0.677 177.643 176.870 0.159 0.000 1.155 191 L CA 0.147 55.096 54.840 0.181 0.000 0.881 191 L CB -0.650 41.517 42.059 0.181 0.000 1.008 191 L HN 0.557 nan 8.230 nan 0.000 0.443 192 D N 0.362 120.871 120.400 0.182 0.000 2.705 192 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 192 D C 0.337 176.730 176.300 0.156 0.000 1.137 192 D CA 0.849 54.944 54.000 0.157 0.000 0.677 192 D CB -0.603 40.260 40.800 0.106 0.000 1.049 192 D HN 0.212 nan 8.370 nan 0.000 0.427 193 V N -1.952 118.076 119.914 0.190 0.000 3.017 193 V HA 0.382 4.502 4.120 -0.000 0.000 0.354 193 V C 0.796 176.994 176.094 0.173 0.000 1.389 193 V CA -0.036 62.373 62.300 0.182 0.000 1.163 193 V CB 0.495 32.436 31.823 0.196 0.000 1.178 193 V HN 0.212 nan 8.190 nan 0.000 0.547 194 T N 3.109 117.769 114.554 0.177 0.000 2.902 194 T HA 0.603 4.953 4.350 -0.000 0.000 0.301 194 T C 0.304 175.043 174.700 0.065 0.000 1.012 194 T CA 1.053 63.227 62.100 0.125 0.000 1.151 194 T CB 1.009 70.006 68.868 0.215 0.000 0.946 194 T HN 1.005 nan 8.240 nan 0.000 0.542 195 A N 2.444 125.275 122.820 0.018 0.000 2.393 195 A HA 0.682 5.002 4.320 -0.000 0.000 0.306 195 A C 0.908 178.442 177.584 -0.083 0.000 1.050 195 A CA -0.706 51.314 52.037 -0.028 0.000 0.724 195 A CB 1.343 20.365 19.000 0.037 0.000 1.248 195 A HN 0.835 nan 8.150 nan 0.000 0.424 196 T N -1.793 112.587 114.554 -0.291 0.000 3.040 196 T HA 0.343 4.692 4.350 -0.000 0.000 0.266 196 T C 0.184 174.255 174.700 -1.048 0.000 1.005 196 T CA 0.497 62.386 62.100 -0.352 0.000 0.906 196 T CB -0.690 68.067 68.868 -0.184 0.000 1.082 196 T HN 1.071 nan 8.240 nan 0.000 0.531 197 N N -0.428 117.381 118.700 -1.484 0.000 3.339 197 N HA 0.400 5.139 4.740 -0.000 0.000 0.275 197 N C 0.123 174.895 175.510 -1.231 0.000 1.514 197 N CA -1.079 50.911 53.050 -1.766 0.000 0.879 197 N CB 0.788 38.815 38.487 -0.767 0.000 1.557 197 N HN -0.199 nan 8.380 nan 0.000 0.524 198 R N -0.322 119.839 120.500 -0.565 0.000 2.081 198 R HA -0.016 4.323 4.340 -0.000 0.000 0.235 198 R C 1.021 177.240 176.300 -0.135 0.000 1.131 198 R CA 1.866 57.863 56.100 -0.172 0.000 0.960 198 R CB -0.405 29.904 30.300 0.016 0.000 0.856 198 R HN 0.640 nan 8.270 nan 0.000 0.436 199 E N -0.333 119.783 120.200 -0.141 0.000 2.017 199 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 199 E C 2.061 178.626 176.600 -0.059 0.000 0.997 199 E CA 1.919 58.279 56.400 -0.067 0.000 0.804 199 E CB -0.724 28.938 29.700 -0.065 0.000 0.757 199 E HN 0.172 nan 8.360 nan 0.000 0.448 200 T N 1.650 116.129 114.554 -0.126 0.000 2.721 200 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 200 T C 1.766 176.449 174.700 -0.027 0.000 1.038 200 T CA 1.304 63.354 62.100 -0.083 0.000 1.145 200 T CB -0.390 68.385 68.868 -0.154 0.000 0.858 200 T HN 0.035 nan 8.240 nan 0.000 0.459 201 L N 1.353 122.523 121.223 -0.087 0.000 1.970 201 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 201 L C 2.398 179.371 176.870 0.172 0.000 1.071 201 L CA 1.981 56.836 54.840 0.024 0.000 0.751 201 L CB -0.756 41.277 42.059 -0.045 0.000 0.889 201 L HN 0.051 nan 8.230 nan 0.000 0.432 202 E N -0.634 119.662 120.200 0.160 0.000 2.085 202 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 202 E C 2.173 178.903 176.600 0.217 0.000 0.994 202 E CA 1.664 58.220 56.400 0.260 0.000 0.801 202 E CB -0.135 29.684 29.700 0.198 0.000 0.743 202 E HN 0.695 nan 8.360 nan 0.000 0.453 203 Q N -0.612 119.280 119.800 0.153 0.000 1.969 203 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 203 Q C 2.340 178.457 176.000 0.194 0.000 0.978 203 Q CA 1.227 57.125 55.803 0.158 0.000 0.830 203 Q CB -0.289 28.564 28.738 0.192 0.000 0.896 203 Q HN -0.018 nan 8.270 nan 0.000 0.431 204 R N 0.453 121.074 120.500 0.202 0.000 2.139 204 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 204 R C 1.994 178.402 176.300 0.181 0.000 1.145 204 R CA 1.426 57.643 56.100 0.196 0.000 0.976 204 R CB -0.760 29.630 30.300 0.150 0.000 0.866 204 R HN 0.401 nan 8.270 nan 0.000 0.449 205 Y N 0.607 120.945 120.300 0.063 0.000 2.089 205 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 205 Y C 1.903 177.763 175.900 -0.067 0.000 1.139 205 Y CA 2.133 60.234 58.100 0.002 0.000 1.123 205 Y CB -0.267 38.168 38.460 -0.041 0.000 0.980 205 Y HN 0.004 nan 8.280 nan 0.000 0.493 206 R N -1.020 119.317 120.500 -0.272 0.000 2.075 206 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 206 R C 1.693 177.795 176.300 -0.330 0.000 1.126 206 R CA 1.392 57.240 56.100 -0.419 0.000 0.963 206 R CB -0.577 29.512 30.300 -0.353 0.000 0.858 206 R HN 0.437 nan 8.270 nan 0.000 0.435 207 H N -0.703 118.324 119.070 -0.072 0.000 2.556 207 H HA 0.096 4.652 4.556 -0.000 0.000 0.273 207 H C 1.510 176.813 175.328 -0.043 0.000 1.030 207 H CA 0.855 56.877 56.048 -0.042 0.000 1.156 207 H CB 0.278 30.037 29.762 -0.005 0.000 1.326 207 H HN 0.420 nan 8.280 nan 0.000 0.609 208 G N -0.214 108.578 108.800 -0.014 0.000 2.768 208 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.201 208 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.201 208 G C 1.544 176.393 174.900 -0.086 0.000 1.089 208 G CA -0.115 44.976 45.100 -0.014 0.000 0.787 208 G HN 0.118 nan 8.290 nan 0.000 0.547 209 I N 2.913 123.358 120.570 -0.207 0.000 2.333 209 I HA -0.088 4.082 4.170 -0.000 0.000 0.246 209 I C 3.110 179.150 176.117 -0.128 0.000 1.106 209 I CA 1.676 62.847 61.300 -0.215 0.000 1.411 209 I CB -0.987 36.814 38.000 -0.332 0.000 1.082 209 I HN 0.307 nan 8.210 nan 0.000 0.420 210 S N 1.665 117.297 115.700 -0.112 0.000 2.374 210 S HA -0.244 4.226 4.470 -0.000 0.000 0.227 210 S C 1.786 176.373 174.600 -0.021 0.000 1.037 210 S CA 1.654 59.822 58.200 -0.053 0.000 1.024 210 S CB -0.912 62.276 63.200 -0.019 0.000 0.861 210 S HN 0.370 nan 8.310 nan 0.000 0.456 211 N N 2.341 121.037 118.700 -0.007 0.000 2.011 211 N HA -0.074 4.666 4.740 -0.000 0.000 0.199 211 N C 1.727 177.230 175.510 -0.012 0.000 1.047 211 N CA 2.073 55.125 53.050 0.002 0.000 0.863 211 N CB -0.812 37.682 38.487 0.012 0.000 1.056 211 N HN 0.417 nan 8.380 nan 0.000 0.427 212 L N 0.264 121.471 121.223 -0.026 0.000 2.042 212 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 212 L C 2.075 178.923 176.870 -0.035 0.000 1.076 212 L CA 1.195 56.016 54.840 -0.032 0.000 0.749 212 L CB -0.420 41.608 42.059 -0.051 0.000 0.893 212 L HN 0.221 nan 8.230 nan 0.000 0.432 213 K N 0.233 120.608 120.400 -0.041 0.000 2.555 213 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 213 K C 1.168 177.753 176.600 -0.024 0.000 1.032 213 K CA 0.467 56.734 56.287 -0.034 0.000 1.004 213 K CB 0.266 32.746 32.500 -0.033 0.000 0.804 213 K HN 0.325 nan 8.250 nan 0.000 0.496 214 L N -0.476 120.736 121.223 -0.019 0.000 3.386 214 L HA 0.227 4.566 4.340 -0.000 0.000 0.307 214 L C -0.439 176.426 176.870 -0.009 0.000 1.235 214 L CA -0.183 54.651 54.840 -0.012 0.000 1.056 214 L CB 0.697 42.754 42.059 -0.005 0.000 1.453 214 L HN -0.079 nan 8.230 nan 0.000 0.615 215 K N 0.000 120.393 120.400 -0.012 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 215 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543