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 3g2v_1_A DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.292 177.300 -0.013 0.000 1.155 7 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 7 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 8 E N 0.328 120.524 120.200 -0.006 0.000 2.418 8 E HA 0.423 4.782 4.350 0.015 0.000 0.261 8 E C 0.376 176.975 176.600 -0.003 0.000 1.070 8 E CA -0.120 56.281 56.400 0.001 0.000 0.931 8 E CB 0.339 30.047 29.700 0.013 0.000 0.954 8 E HN 0.576 nan 8.360 nan 0.000 0.439 9 T N -0.136 114.421 114.554 0.005 0.000 2.882 9 T HA 0.080 4.439 4.350 0.015 0.000 0.287 9 T C 1.105 175.819 174.700 0.024 0.000 1.014 9 T CA -0.882 61.220 62.100 0.002 0.000 1.049 9 T CB 0.631 69.504 68.868 0.009 0.000 1.001 9 T HN 0.224 nan 8.240 nan 0.000 0.525 10 L N 1.252 122.475 121.223 0.001 0.000 2.051 10 L HA -0.111 4.238 4.340 0.015 0.000 0.214 10 L C 2.605 179.597 176.870 0.204 0.000 1.076 10 L CA 1.862 56.733 54.840 0.050 0.000 0.758 10 L CB -1.506 40.528 42.059 -0.041 0.000 0.890 10 L HN 0.821 nan 8.230 nan 0.000 0.433 11 E N -0.966 119.306 120.200 0.120 0.000 2.058 11 E HA -0.197 4.162 4.350 0.015 0.000 0.194 11 E C 2.265 178.915 176.600 0.083 0.000 0.997 11 E CA 1.510 57.972 56.400 0.103 0.000 0.801 11 E CB -0.473 29.262 29.700 0.059 0.000 0.746 11 E HN 0.524 nan 8.360 nan 0.000 0.450 12 A N 1.029 123.888 122.820 0.064 0.000 1.902 12 A HA -0.206 4.123 4.320 0.015 0.000 0.217 12 A C 1.983 179.601 177.584 0.057 0.000 1.181 12 A CA 1.459 53.523 52.037 0.046 0.000 0.623 12 A CB -0.314 18.705 19.000 0.032 0.000 0.818 12 A HN -0.001 nan 8.150 nan 0.000 0.443 13 R N -0.689 119.874 120.500 0.105 0.000 2.070 13 R HA -0.064 4.285 4.340 0.015 0.000 0.233 13 R C 1.932 178.275 176.300 0.072 0.000 1.137 13 R CA 1.368 57.546 56.100 0.130 0.000 0.945 13 R CB -1.507 28.953 30.300 0.267 0.000 0.845 13 R HN 0.538 nan 8.270 nan 0.000 0.430 14 I N 1.932 122.557 120.570 0.093 0.000 2.394 14 I HA -0.192 3.987 4.170 0.015 0.000 0.251 14 I C 1.280 177.322 176.117 -0.124 0.000 1.136 14 I CA 1.221 62.418 61.300 -0.172 0.000 1.425 14 I CB -0.422 37.432 38.000 -0.242 0.000 1.079 14 I HN 0.069 nan 8.210 nan 0.000 0.425 15 N N 0.408 119.085 118.700 -0.039 0.000 2.142 15 N HA -0.126 4.623 4.740 0.015 0.000 0.186 15 N C 2.035 177.509 175.510 -0.060 0.000 1.023 15 N CA 1.094 54.120 53.050 -0.039 0.000 0.852 15 N CB -0.327 38.158 38.487 -0.003 0.000 0.998 15 N HN 0.363 nan 8.380 nan 0.000 0.424 16 R N 0.493 120.964 120.500 -0.049 0.000 2.075 16 R HA 0.079 4.428 4.340 0.015 0.000 0.232 16 R C 2.030 178.261 176.300 -0.115 0.000 1.126 16 R CA 1.191 57.255 56.100 -0.060 0.000 0.963 16 R CB -0.229 30.052 30.300 -0.031 0.000 0.858 16 R HN 0.172 nan 8.270 nan 0.000 0.435 17 A N 0.089 122.822 122.820 -0.145 0.000 2.019 17 A HA -0.121 4.208 4.320 0.015 0.000 0.219 17 A C 1.788 179.186 177.584 -0.310 0.000 1.164 17 A CA 1.885 53.786 52.037 -0.226 0.000 0.644 17 A CB -0.294 18.560 19.000 -0.244 0.000 0.805 17 A HN 0.505 nan 8.150 nan 0.000 0.449 18 T N -3.510 110.876 114.554 -0.280 0.000 3.132 18 T HA 0.149 4.508 4.350 0.015 0.000 0.274 18 T C 0.322 174.846 174.700 -0.293 0.000 1.011 18 T CA -0.311 61.586 62.100 -0.339 0.000 0.899 18 T CB -0.483 68.220 68.868 -0.276 0.000 1.089 18 T HN 0.224 nan 8.240 nan 0.000 0.543 19 N N 3.947 122.521 118.700 -0.210 0.000 2.414 19 N HA 0.062 4.811 4.740 0.015 0.000 0.268 19 N C -1.520 173.923 175.510 -0.111 0.000 1.286 19 N CA -1.450 51.528 53.050 -0.120 0.000 0.896 19 N CB 1.481 39.930 38.487 -0.064 0.000 1.093 19 N HN 0.146 nan 8.380 nan 0.000 0.480 20 P HA -0.065 nan 4.420 nan 0.000 0.239 20 P C 1.213 178.659 177.300 0.244 0.000 1.184 20 P CA 0.685 63.861 63.100 0.126 0.000 0.760 20 P CB 0.326 32.090 31.700 0.106 0.000 0.884 21 L N -1.219 120.084 121.223 0.134 0.000 2.492 21 L HA 0.043 4.392 4.340 0.015 0.000 0.223 21 L C 0.689 177.658 176.870 0.164 0.000 1.132 21 L CA 0.095 55.010 54.840 0.125 0.000 0.850 21 L CB -0.778 41.320 42.059 0.065 0.000 0.966 21 L HN -0.101 nan 8.230 nan 0.000 0.454 22 N N 1.287 120.116 118.700 0.215 0.000 2.411 22 N HA -0.046 4.703 4.740 0.015 0.000 0.261 22 N C 0.914 176.633 175.510 0.348 0.000 1.248 22 N CA 0.351 53.542 53.050 0.236 0.000 0.885 22 N CB 0.698 39.280 38.487 0.157 0.000 1.062 22 N HN 0.070 nan 8.380 nan 0.000 0.471 23 K N 1.225 121.726 120.400 0.170 0.000 2.366 23 K HA -0.020 4.309 4.320 0.015 0.000 0.198 23 K C 0.479 177.137 176.600 0.097 0.000 1.044 23 K CA 0.806 57.145 56.287 0.086 0.000 0.973 23 K CB 0.296 32.819 32.500 0.040 0.000 0.767 23 K HN 0.770 nan 8.250 nan 0.000 0.475 24 E N -0.363 119.948 120.200 0.185 0.000 2.439 24 E HA 0.182 4.541 4.350 0.015 0.000 0.279 24 E C -0.972 175.722 176.600 0.157 0.000 1.077 24 E CA -0.711 55.802 56.400 0.188 0.000 0.849 24 E CB 0.595 30.358 29.700 0.106 0.000 1.408 24 E HN -0.157 nan 8.360 nan 0.000 0.457 25 L N 1.266 122.520 121.223 0.052 0.000 2.499 25 L HA 0.125 4.474 4.340 0.015 0.000 0.273 25 L C 0.127 176.749 176.870 -0.415 0.000 1.195 25 L CA 0.091 54.756 54.840 -0.292 0.000 0.882 25 L CB -0.023 41.714 42.059 -0.537 0.000 1.133 25 L HN 0.526 nan 8.230 nan 0.000 0.483 26 D N 2.491 122.635 120.400 -0.426 0.000 2.485 26 D HA 0.100 4.749 4.640 0.015 0.000 0.221 26 D C 0.513 176.634 176.300 -0.299 0.000 1.112 26 D CA -0.275 53.569 54.000 -0.259 0.000 0.911 26 D CB 0.450 41.159 40.800 -0.152 0.000 1.019 26 D HN 0.314 nan 8.370 nan 0.000 0.516 27 W N 2.999 124.312 121.300 0.020 0.000 2.388 27 W HA -0.074 4.592 4.660 0.010 0.000 0.294 27 W C 2.387 178.917 176.519 0.018 0.000 1.212 27 W CA 0.743 58.099 57.345 0.019 0.000 1.271 27 W CB -0.149 29.325 29.460 0.024 0.000 1.126 27 W HN 0.533 nan 8.180 nan 0.000 0.535 28 A N 0.010 122.949 122.820 0.199 0.000 1.892 28 A HA -0.267 4.062 4.320 0.015 0.000 0.218 28 A C 2.019 179.657 177.584 0.090 0.000 1.188 28 A CA 2.572 54.685 52.037 0.126 0.000 0.631 28 A CB -1.128 17.922 19.000 0.084 0.000 0.822 28 A HN 0.217 nan 8.150 nan 0.000 0.447 29 S N -0.555 115.172 115.700 0.044 0.000 2.377 29 S HA 0.002 4.481 4.470 0.015 0.000 0.223 29 S C 1.814 176.438 174.600 0.041 0.000 1.030 29 S CA 1.104 59.319 58.200 0.026 0.000 0.970 29 S CB -0.452 62.730 63.200 -0.029 0.000 0.830 29 S HN 0.525 nan 8.310 nan 0.000 0.473 30 I N 2.429 122.994 120.570 -0.008 0.000 2.099 30 I HA -0.241 3.939 4.170 0.015 0.000 0.239 30 I C 2.133 178.348 176.117 0.164 0.000 1.066 30 I CA 1.114 62.423 61.300 0.016 0.000 1.324 30 I CB -0.457 37.485 38.000 -0.096 0.000 1.037 30 I HN 0.228 nan 8.210 nan 0.000 0.401 31 N N 0.983 119.816 118.700 0.222 0.000 2.309 31 N HA -0.091 4.658 4.740 0.015 0.000 0.182 31 N C 1.845 177.423 175.510 0.113 0.000 1.018 31 N CA 1.405 54.565 53.050 0.182 0.000 0.876 31 N CB -0.515 38.087 38.487 0.191 0.000 0.972 31 N HN 0.458 nan 8.380 nan 0.000 0.434 32 G N -0.074 108.793 108.800 0.112 0.000 2.422 32 G HA2 -0.226 3.743 3.960 0.015 0.000 0.218 32 G HA3 -0.226 3.743 3.960 0.015 0.000 0.218 32 G C 1.400 176.344 174.900 0.073 0.000 1.140 32 G CA 0.078 45.222 45.100 0.073 0.000 0.775 32 G HN 0.282 nan 8.290 nan 0.000 0.545 33 F N 1.343 121.268 119.950 -0.042 0.000 2.075 33 F HA -0.173 4.390 4.527 0.059 0.000 0.297 33 F C 2.808 178.534 175.800 -0.123 0.000 1.113 33 F CA 1.753 59.708 58.000 -0.074 0.000 1.218 33 F CB -0.389 38.566 39.000 -0.074 0.000 0.984 33 F HN 0.209 nan 8.300 nan 0.000 0.472 34 c N 0.618 119.237 118.600 0.031 0.000 2.413 34 c HA -0.191 4.388 4.570 0.015 0.000 0.276 34 c C 2.640 176.606 174.090 -0.207 0.000 1.248 34 c CA 1.272 57.504 56.329 -0.161 0.000 1.742 34 c CB -1.343 41.129 42.510 -0.063 0.000 2.017 34 c HN 0.531 nan 8.230 nan 0.000 0.481 35 E N 0.218 120.351 120.200 -0.111 0.000 2.085 35 E HA -0.288 4.071 4.350 0.015 0.000 0.194 35 E C 2.200 178.716 176.600 -0.140 0.000 0.994 35 E CA 1.508 57.848 56.400 -0.099 0.000 0.801 35 E CB -0.227 29.445 29.700 -0.047 0.000 0.743 35 E HN 0.572 nan 8.360 nan 0.000 0.453 36 Q N 0.720 120.411 119.800 -0.183 0.000 2.096 36 Q HA -0.111 4.238 4.340 0.015 0.000 0.197 36 Q C 2.215 178.064 176.000 -0.251 0.000 0.964 36 Q CA 0.913 56.603 55.803 -0.189 0.000 0.838 36 Q CB -0.133 28.499 28.738 -0.177 0.000 0.906 36 Q HN 0.301 nan 8.270 nan 0.000 0.444 37 L N -0.152 120.824 121.223 -0.412 0.000 2.131 37 L HA -0.025 4.324 4.340 0.015 0.000 0.210 37 L C 1.744 178.474 176.870 -0.233 0.000 1.092 37 L CA 2.383 56.989 54.840 -0.389 0.000 0.759 37 L CB -1.340 40.352 42.059 -0.610 0.000 0.903 37 L HN 0.181 nan 8.230 nan 0.000 0.435 38 N N -0.141 118.427 118.700 -0.221 0.000 2.381 38 N HA -0.228 4.521 4.740 0.015 0.000 0.182 38 N C 1.845 177.309 175.510 -0.078 0.000 1.025 38 N CA 1.168 54.133 53.050 -0.143 0.000 0.888 38 N CB -0.052 38.350 38.487 -0.141 0.000 0.965 38 N HN 0.727 nan 8.380 nan 0.000 0.438 39 E N -0.382 119.773 120.200 -0.075 0.000 2.086 39 E HA -0.051 4.308 4.350 0.015 0.000 0.190 39 E C -0.813 175.805 176.600 0.030 0.000 0.975 39 E CA 0.746 57.129 56.400 -0.028 0.000 0.813 39 E CB 0.048 29.718 29.700 -0.049 0.000 0.768 39 E HN 0.541 nan 8.360 nan 0.000 0.457 40 D N -0.691 119.719 120.400 0.016 0.000 2.168 40 D HA 0.123 4.772 4.640 0.015 0.000 0.246 40 D C 0.216 176.627 176.300 0.185 0.000 1.050 40 D CA -0.600 53.437 54.000 0.063 0.000 0.857 40 D CB 0.700 41.488 40.800 -0.020 0.000 1.169 40 D HN -0.098 nan 8.370 nan 0.000 0.453 41 F N 0.669 120.587 119.950 -0.053 0.000 2.085 41 F HA -0.167 4.351 4.527 -0.015 0.000 0.299 41 F C 2.095 177.867 175.800 -0.046 0.000 1.096 41 F CA 1.376 59.348 58.000 -0.046 0.000 1.227 41 F CB -0.574 38.404 39.000 -0.036 0.000 0.983 41 F HN 0.442 nan 8.300 nan 0.000 0.482 42 E N -0.399 119.899 120.200 0.163 0.000 2.463 42 E HA 0.185 4.545 4.350 0.015 0.000 0.193 42 E C 2.153 178.768 176.600 0.025 0.000 1.041 42 E CA 0.412 56.856 56.400 0.074 0.000 0.879 42 E CB -0.446 29.288 29.700 0.056 0.000 0.997 42 E HN 0.252 nan 8.360 nan 0.000 0.478 43 G N 1.712 110.516 108.800 0.007 0.000 2.491 43 G HA2 -0.222 3.748 3.960 0.015 0.000 0.218 43 G HA3 -0.222 3.748 3.960 0.015 0.000 0.218 43 G C -0.795 174.076 174.900 -0.048 0.000 1.180 43 G CA 0.639 45.703 45.100 -0.059 0.000 0.774 43 G HN 0.322 nan 8.290 nan 0.000 0.562 44 P HA -0.033 nan 4.420 nan 0.000 0.216 44 P C -1.171 176.171 177.300 0.071 0.000 1.153 44 P CA 1.882 65.033 63.100 0.084 0.000 0.848 44 P CB -0.716 31.035 31.700 0.086 0.000 0.787 45 P HA -0.093 nan 4.420 nan 0.000 0.221 45 P C 1.612 178.942 177.300 0.049 0.000 1.150 45 P CA 0.888 64.000 63.100 0.020 0.000 0.800 45 P CB -0.258 31.450 31.700 0.013 0.000 0.787 46 L N 0.409 121.660 121.223 0.046 0.000 2.044 46 L HA 0.073 4.422 4.340 0.015 0.000 0.205 46 L C 2.498 179.438 176.870 0.116 0.000 1.075 46 L CA 1.830 56.708 54.840 0.062 0.000 0.747 46 L CB -1.634 40.442 42.059 0.030 0.000 0.903 46 L HN -0.110 nan 8.230 nan 0.000 0.435 47 A N -1.612 121.271 122.820 0.104 0.000 1.917 47 A HA -0.281 4.048 4.320 0.015 0.000 0.219 47 A C 2.407 180.196 177.584 0.342 0.000 1.182 47 A CA 2.564 54.752 52.037 0.250 0.000 0.633 47 A CB -1.325 17.721 19.000 0.076 0.000 0.819 47 A HN 0.496 nan 8.150 nan 0.000 0.448 48 T N -1.677 112.994 114.554 0.195 0.000 2.857 48 T HA -0.050 4.309 4.350 0.015 0.000 0.266 48 T C 2.119 176.968 174.700 0.247 0.000 1.048 48 T CA 1.372 63.496 62.100 0.041 0.000 1.139 48 T CB -0.167 68.575 68.868 -0.210 0.000 0.874 48 T HN 0.508 nan 8.240 nan 0.000 0.455 49 R N 0.229 120.853 120.500 0.207 0.000 2.081 49 R HA 0.080 4.429 4.340 0.015 0.000 0.235 49 R C 2.353 178.784 176.300 0.219 0.000 1.131 49 R CA 1.156 57.378 56.100 0.204 0.000 0.960 49 R CB -0.283 30.096 30.300 0.131 0.000 0.856 49 R HN 0.365 nan 8.270 nan 0.000 0.436 50 L N 0.089 121.445 121.223 0.221 0.000 2.056 50 L HA -0.172 4.177 4.340 0.015 0.000 0.207 50 L C 2.289 179.286 176.870 0.213 0.000 1.078 50 L CA 1.142 56.109 54.840 0.212 0.000 0.749 50 L CB -0.500 41.701 42.059 0.237 0.000 0.901 50 L HN 0.218 nan 8.230 nan 0.000 0.433 51 L N -0.051 121.320 121.223 0.247 0.000 2.046 51 L HA -0.205 4.144 4.340 0.015 0.000 0.208 51 L C 2.926 179.963 176.870 0.279 0.000 1.077 51 L CA 1.213 56.187 54.840 0.224 0.000 0.747 51 L CB -0.682 41.555 42.059 0.296 0.000 0.896 51 L HN 0.250 nan 8.230 nan 0.000 0.432 52 A N -1.133 121.921 122.820 0.390 0.000 1.908 52 A HA -0.288 4.041 4.320 0.015 0.000 0.218 52 A C 2.281 179.951 177.584 0.144 0.000 1.181 52 A CA 1.758 53.943 52.037 0.247 0.000 0.627 52 A CB -0.931 18.206 19.000 0.228 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.445 53 H N -0.140 118.984 119.070 0.089 0.000 2.321 53 H HA -0.093 4.471 4.556 0.012 0.000 0.300 53 H C 1.661 177.007 175.328 0.029 0.000 1.087 53 H CA 1.791 57.868 56.048 0.048 0.000 1.319 53 H CB 0.055 29.845 29.762 0.048 0.000 1.379 53 H HN 0.242 nan 8.280 nan 0.000 0.501 54 K N 0.837 121.232 120.400 -0.008 0.000 2.063 54 K HA -0.104 4.225 4.320 0.015 0.000 0.208 54 K C 2.446 178.988 176.600 -0.097 0.000 1.048 54 K CA 0.807 57.042 56.287 -0.087 0.000 0.928 54 K CB -0.530 31.935 32.500 -0.057 0.000 0.713 54 K HN 0.425 nan 8.250 nan 0.000 0.442 55 I N 1.254 121.805 120.570 -0.032 0.000 2.361 55 I HA -0.249 3.930 4.170 0.015 0.000 0.251 55 I C 1.708 177.797 176.117 -0.046 0.000 1.133 55 I CA 1.160 62.451 61.300 -0.015 0.000 1.413 55 I CB -0.139 37.887 38.000 0.044 0.000 1.073 55 I HN 0.200 nan 8.210 nan 0.000 0.424 56 Q N 0.004 119.755 119.800 -0.081 0.000 2.322 56 Q HA 0.086 4.435 4.340 0.015 0.000 0.203 56 Q C 0.723 176.649 176.000 -0.124 0.000 0.923 56 Q CA -0.181 55.570 55.803 -0.087 0.000 0.949 56 Q CB 0.267 28.961 28.738 -0.074 0.000 1.039 56 Q HN 0.240 nan 8.270 nan 0.000 0.496 57 S N 1.964 117.575 115.700 -0.148 0.000 2.549 57 S HA 0.063 4.542 4.470 0.015 0.000 0.286 57 S C -1.426 173.138 174.600 -0.060 0.000 1.314 57 S CA -1.319 56.802 58.200 -0.132 0.000 1.062 57 S CB 0.669 63.794 63.200 -0.125 0.000 0.865 57 S HN 0.131 nan 8.310 nan 0.000 0.498 58 P HA -0.021 nan 4.420 nan 0.000 0.233 58 P C -0.353 176.950 177.300 0.005 0.000 1.167 58 P CA 0.620 63.714 63.100 -0.011 0.000 0.770 58 P CB 0.043 31.740 31.700 -0.005 0.000 0.837 59 Q N 0.626 120.428 119.800 0.003 0.000 2.389 59 Q HA 0.074 4.423 4.340 0.015 0.000 0.244 59 Q C 1.192 177.223 176.000 0.051 0.000 1.056 59 Q CA -0.121 55.701 55.803 0.031 0.000 0.908 59 Q CB 0.929 29.684 28.738 0.029 0.000 1.273 59 Q HN 0.270 nan 8.270 nan 0.000 0.471 60 E N 4.003 124.250 120.200 0.079 0.000 2.118 60 E HA -0.225 4.134 4.350 0.015 0.000 0.195 60 E C 1.080 177.790 176.600 0.182 0.000 0.992 60 E CA 1.136 57.598 56.400 0.102 0.000 0.804 60 E CB 0.125 29.884 29.700 0.097 0.000 0.741 60 E HN 0.839 nan 8.360 nan 0.000 0.458 61 W N 1.467 122.752 121.300 -0.026 0.000 2.467 61 W HA -0.138 4.535 4.660 0.022 0.000 0.275 61 W C 1.872 178.367 176.519 -0.040 0.000 1.239 61 W CA 1.040 58.366 57.345 -0.031 0.000 1.266 61 W CB 0.150 29.592 29.460 -0.030 0.000 1.112 61 W HN 0.193 nan 8.180 nan 0.000 0.576 62 E N 0.687 120.857 120.200 -0.050 0.000 2.051 62 E HA -0.213 4.147 4.350 0.015 0.000 0.192 62 E C 2.330 178.822 176.600 -0.180 0.000 0.991 62 E CA 1.741 58.032 56.400 -0.183 0.000 0.799 62 E CB -0.368 29.275 29.700 -0.095 0.000 0.748 62 E HN 0.166 nan 8.360 nan 0.000 0.449 63 A N 1.176 123.944 122.820 -0.086 0.000 1.902 63 A HA -0.149 4.180 4.320 0.015 0.000 0.217 63 A C 2.141 179.689 177.584 -0.061 0.000 1.181 63 A CA 1.143 53.142 52.037 -0.063 0.000 0.623 63 A CB -0.480 18.506 19.000 -0.023 0.000 0.818 63 A HN 0.327 nan 8.150 nan 0.000 0.443 64 I N 0.016 120.566 120.570 -0.033 0.000 2.226 64 I HA -0.255 3.924 4.170 0.015 0.000 0.245 64 I C 2.571 178.594 176.117 -0.158 0.000 1.100 64 I CA 1.575 62.873 61.300 -0.004 0.000 1.374 64 I CB -1.515 36.603 38.000 0.196 0.000 1.057 64 I HN 0.488 nan 8.210 nan 0.000 0.413 65 Q N 0.186 119.728 119.800 -0.429 0.000 2.119 65 Q HA -0.114 4.235 4.340 0.015 0.000 0.201 65 Q C 2.408 178.215 176.000 -0.321 0.000 0.972 65 Q CA 1.608 57.083 55.803 -0.547 0.000 0.847 65 Q CB -0.134 28.091 28.738 -0.855 0.000 0.903 65 Q HN 0.534 nan 8.270 nan 0.000 0.433 66 A N 0.894 123.569 122.820 -0.243 0.000 1.908 66 A HA -0.176 4.153 4.320 0.015 0.000 0.218 66 A C 2.029 179.585 177.584 -0.047 0.000 1.181 66 A CA 1.153 53.097 52.037 -0.155 0.000 0.627 66 A CB -0.671 18.269 19.000 -0.100 0.000 0.818 66 A HN 0.300 nan 8.150 nan 0.000 0.445 67 L N -0.846 120.374 121.223 -0.006 0.000 2.141 67 L HA -0.140 4.209 4.340 0.015 0.000 0.209 67 L C 2.737 179.663 176.870 0.094 0.000 1.094 67 L CA 1.599 56.489 54.840 0.083 0.000 0.763 67 L CB -0.708 41.394 42.059 0.071 0.000 0.908 67 L HN 0.346 nan 8.230 nan 0.000 0.437 68 T N -0.612 113.952 114.554 0.018 0.000 2.777 68 T HA -0.140 4.219 4.350 0.015 0.000 0.266 68 T C 2.029 176.759 174.700 0.051 0.000 1.040 68 T CA 1.298 63.419 62.100 0.036 0.000 1.141 68 T CB -0.162 68.673 68.868 -0.054 0.000 0.868 68 T HN 0.056 nan 8.240 nan 0.000 0.444 69 V N 1.809 121.696 119.914 -0.045 0.000 2.282 69 V HA -0.163 3.966 4.120 0.015 0.000 0.249 69 V C 2.424 178.587 176.094 0.116 0.000 1.057 69 V CA 1.571 63.852 62.300 -0.031 0.000 1.032 69 V CB -0.820 30.855 31.823 -0.247 0.000 0.645 69 V HN 0.332 nan 8.190 nan 0.000 0.447 70 L N 0.384 121.713 121.223 0.177 0.000 2.012 70 L HA -0.198 4.151 4.340 0.015 0.000 0.210 70 L C 2.475 179.602 176.870 0.427 0.000 1.073 70 L CA 2.469 57.519 54.840 0.350 0.000 0.748 70 L CB -0.812 41.495 42.059 0.413 0.000 0.891 70 L HN 0.485 nan 8.230 nan 0.000 0.431 71 E N -1.363 119.066 120.200 0.382 0.000 2.085 71 E HA -0.236 4.123 4.350 0.015 0.000 0.194 71 E C 1.852 178.655 176.600 0.339 0.000 0.994 71 E CA 1.949 58.589 56.400 0.399 0.000 0.801 71 E CB -0.096 29.767 29.700 0.272 0.000 0.743 71 E HN 0.608 nan 8.360 nan 0.000 0.453 72 T N -0.072 114.649 114.554 0.278 0.000 2.737 72 T HA -0.155 4.204 4.350 0.015 0.000 0.265 72 T C 2.023 176.844 174.700 0.200 0.000 1.038 72 T CA 1.345 63.596 62.100 0.252 0.000 1.144 72 T CB -0.403 68.645 68.868 0.300 0.000 0.866 72 T HN 0.350 nan 8.240 nan 0.000 0.434 73 c N 1.426 120.126 118.600 0.168 0.000 2.446 73 c HA 0.125 4.704 4.570 0.015 0.000 0.279 73 c C 2.793 176.997 174.090 0.190 0.000 1.366 73 c CA 0.105 56.442 56.329 0.014 0.000 1.763 73 c CB -1.100 41.199 42.510 -0.353 0.000 1.929 73 c HN 0.466 nan 8.230 nan 0.000 0.509 74 M N 1.134 120.972 119.600 0.396 0.000 2.159 74 M HA -0.110 4.379 4.480 0.015 0.000 0.263 74 M C 2.113 178.639 176.300 0.378 0.000 1.063 74 M CA 1.576 57.114 55.300 0.395 0.000 1.110 74 M CB -1.024 31.668 32.600 0.153 0.000 1.374 74 M HN 0.448 nan 8.290 nan 0.000 0.411 75 K N -0.184 120.385 120.400 0.282 0.000 2.103 75 K HA -0.061 4.269 4.320 0.015 0.000 0.204 75 K C 2.146 178.848 176.600 0.170 0.000 1.052 75 K CA 1.663 58.078 56.287 0.213 0.000 0.945 75 K CB 0.059 32.662 32.500 0.172 0.000 0.722 75 K HN 0.382 nan 8.250 nan 0.000 0.443 76 S N -0.345 115.434 115.700 0.131 0.000 2.427 76 S HA 0.038 4.518 4.470 0.015 0.000 0.224 76 S C 1.413 176.019 174.600 0.010 0.000 1.047 76 S CA -0.211 58.023 58.200 0.057 0.000 0.953 76 S CB -0.157 63.062 63.200 0.031 0.000 0.824 76 S HN 0.122 nan 8.310 nan 0.000 0.502 77 C N 1.361 120.645 119.300 -0.027 0.000 2.517 77 C HA 0.814 5.283 4.460 0.015 0.000 0.357 77 C C 1.083 175.894 174.990 -0.298 0.000 1.485 77 C CA 0.428 59.358 59.018 -0.147 0.000 2.148 77 C CB 0.074 27.680 27.740 -0.224 0.000 2.019 77 C HN 1.024 nan 8.230 nan 0.000 0.576 78 G N 1.071 109.655 108.800 -0.361 0.000 3.444 78 G HA2 -0.046 3.924 3.960 0.015 0.000 0.685 78 G HA3 -0.046 3.924 3.960 0.015 0.000 0.685 78 G C -0.490 174.123 174.900 -0.478 0.000 1.145 78 G CA 0.141 44.843 45.100 -0.663 0.000 0.973 78 G HN 0.928 nan 8.290 nan 0.000 0.525 79 K N 1.234 121.497 120.400 -0.228 0.000 2.367 79 K HA 0.241 4.571 4.320 0.015 0.000 0.198 79 K C 2.490 179.015 176.600 -0.126 0.000 1.132 79 K CA 0.342 56.561 56.287 -0.114 0.000 0.941 79 K CB 0.151 32.615 32.500 -0.061 0.000 1.052 79 K HN 0.421 nan 8.250 nan 0.000 0.507 80 R N -0.148 120.275 120.500 -0.127 0.000 2.083 80 R HA -0.118 4.231 4.340 0.015 0.000 0.237 80 R C 2.135 178.387 176.300 -0.080 0.000 1.137 80 R CA 1.828 57.869 56.100 -0.099 0.000 0.951 80 R CB -0.428 29.818 30.300 -0.091 0.000 0.851 80 R HN 0.154 nan 8.270 nan 0.000 0.434 81 F N 1.011 120.810 119.950 -0.252 0.000 2.113 81 F HA -0.156 4.314 4.527 -0.095 0.000 0.297 81 F C 2.027 177.700 175.800 -0.211 0.000 1.103 81 F CA 1.629 59.479 58.000 -0.250 0.000 1.248 81 F CB -0.469 38.367 39.000 -0.272 0.000 0.999 81 F HN 0.088 nan 8.300 nan 0.000 0.475 82 H N -0.947 117.977 119.070 -0.244 0.000 2.353 82 H HA -0.197 4.375 4.556 0.026 0.000 0.298 82 H C 1.746 176.852 175.328 -0.369 0.000 1.103 82 H CA 1.124 56.952 56.048 -0.366 0.000 1.293 82 H CB -0.133 29.499 29.762 -0.216 0.000 1.372 82 H HN 0.214 nan 8.280 nan 0.000 0.501 83 D N 0.235 120.547 120.400 -0.146 0.000 2.144 83 D HA -0.114 4.535 4.640 0.015 0.000 0.199 83 D C 2.112 178.285 176.300 -0.211 0.000 0.984 83 D CA 0.814 54.719 54.000 -0.157 0.000 0.834 83 D CB -0.049 40.682 40.800 -0.115 0.000 0.955 83 D HN 0.386 nan 8.370 nan 0.000 0.465 84 E N 0.282 120.316 120.200 -0.277 0.000 2.072 84 E HA -0.057 4.302 4.350 0.015 0.000 0.190 84 E C 2.426 178.804 176.600 -0.370 0.000 0.982 84 E CA 0.248 56.478 56.400 -0.283 0.000 0.803 84 E CB -0.309 29.220 29.700 -0.284 0.000 0.755 84 E HN 0.131 nan 8.360 nan 0.000 0.453 85 V N 0.754 120.283 119.914 -0.642 0.000 2.490 85 V HA -0.156 3.974 4.120 0.015 0.000 0.250 85 V C 2.073 178.028 176.094 -0.230 0.000 1.061 85 V CA 1.815 63.722 62.300 -0.656 0.000 1.064 85 V CB -0.719 30.495 31.823 -1.015 0.000 0.670 85 V HN 0.285 nan 8.190 nan 0.000 0.461 86 G N -0.195 108.446 108.800 -0.266 0.000 3.210 86 G HA2 0.044 4.013 3.960 0.015 0.000 0.220 86 G HA3 0.044 4.013 3.960 0.015 0.000 0.220 86 G C 0.497 175.263 174.900 -0.224 0.000 1.200 86 G CA -0.239 44.745 45.100 -0.194 0.000 0.834 86 G HN 0.418 nan 8.290 nan 0.000 0.524 87 K N -0.374 119.923 120.400 -0.172 0.000 2.098 87 K HA 0.373 4.702 4.320 0.015 0.000 0.258 87 K C 0.198 176.725 176.600 -0.121 0.000 0.973 87 K CA -0.974 55.191 56.287 -0.204 0.000 0.898 87 K CB 1.192 33.636 32.500 -0.092 0.000 1.057 87 K HN -0.067 nan 8.250 nan 0.000 0.447 88 F N 1.181 121.158 119.950 0.045 0.000 2.269 88 F HA -0.072 4.468 4.527 0.021 0.000 0.301 88 F C 2.378 178.196 175.800 0.030 0.000 1.082 88 F CA 0.945 58.966 58.000 0.034 0.000 1.360 88 F CB -0.447 38.564 39.000 0.017 0.000 1.041 88 F HN 0.591 nan 8.300 nan 0.000 0.512 89 R N -0.675 119.932 120.500 0.178 0.000 2.091 89 R HA -0.232 4.117 4.340 0.015 0.000 0.238 89 R C 2.211 178.605 176.300 0.156 0.000 1.136 89 R CA 1.780 57.961 56.100 0.135 0.000 0.959 89 R CB -0.525 29.838 30.300 0.105 0.000 0.856 89 R HN 0.293 nan 8.270 nan 0.000 0.437 90 F N -0.089 119.874 119.950 0.022 0.000 2.220 90 F HA -0.016 4.543 4.527 0.052 0.000 0.290 90 F C 1.701 177.539 175.800 0.063 0.000 1.080 90 F CA 0.532 58.546 58.000 0.023 0.000 1.318 90 F CB -0.256 38.724 39.000 -0.034 0.000 1.063 90 F HN -0.061 nan 8.300 nan 0.000 0.498 91 L N 1.125 122.406 121.223 0.098 0.000 2.127 91 L HA -0.247 4.103 4.340 0.015 0.000 0.211 91 L C 2.000 178.868 176.870 -0.003 0.000 1.089 91 L CA 1.427 56.313 54.840 0.077 0.000 0.757 91 L CB -1.729 40.479 42.059 0.248 0.000 0.899 91 L HN 0.197 nan 8.230 nan 0.000 0.434 92 N N -0.337 118.376 118.700 0.021 0.000 2.223 92 N HA -0.166 4.584 4.740 0.015 0.000 0.185 92 N C 1.653 177.077 175.510 -0.144 0.000 1.016 92 N CA 0.852 53.869 53.050 -0.055 0.000 0.863 92 N CB -0.041 38.420 38.487 -0.043 0.000 0.983 92 N HN 0.376 nan 8.380 nan 0.000 0.429 93 E N 0.611 120.690 120.200 -0.201 0.000 2.152 93 E HA -0.019 4.340 4.350 0.015 0.000 0.192 93 E C 2.175 178.642 176.600 -0.222 0.000 0.983 93 E CA 0.302 56.567 56.400 -0.225 0.000 0.818 93 E CB -0.181 29.354 29.700 -0.275 0.000 0.758 93 E HN 0.420 nan 8.360 nan 0.000 0.467 94 L N 0.320 121.383 121.223 -0.267 0.000 2.072 94 L HA -0.075 4.274 4.340 0.015 0.000 0.205 94 L C 2.544 179.387 176.870 -0.046 0.000 1.079 94 L CA 0.739 55.498 54.840 -0.135 0.000 0.752 94 L CB -0.428 41.582 42.059 -0.083 0.000 0.906 94 L HN 0.054 nan 8.230 nan 0.000 0.436 95 I N 0.104 120.651 120.570 -0.038 0.000 2.264 95 I HA -0.317 3.862 4.170 0.015 0.000 0.248 95 I C 2.543 178.669 176.117 0.014 0.000 1.111 95 I CA 1.415 62.716 61.300 0.001 0.000 1.382 95 I CB -0.265 37.727 38.000 -0.013 0.000 1.060 95 I HN 0.224 nan 8.210 nan 0.000 0.418 96 K N 0.187 120.543 120.400 -0.074 0.000 2.063 96 K HA -0.168 4.161 4.320 0.015 0.000 0.208 96 K C 2.019 178.664 176.600 0.075 0.000 1.048 96 K CA 1.421 57.690 56.287 -0.029 0.000 0.928 96 K CB -0.208 32.225 32.500 -0.110 0.000 0.713 96 K HN 0.180 nan 8.250 nan 0.000 0.442 97 V N 0.930 120.858 119.914 0.022 0.000 2.453 97 V HA -0.160 3.970 4.120 0.015 0.000 0.247 97 V C 2.145 178.263 176.094 0.040 0.000 1.048 97 V CA 1.643 63.958 62.300 0.025 0.000 1.049 97 V CB -0.063 31.759 31.823 -0.001 0.000 0.672 97 V HN 0.250 nan 8.190 nan 0.000 0.457 98 V N -2.737 117.204 119.914 0.045 0.000 3.406 98 V HA 0.194 4.323 4.120 0.015 0.000 0.263 98 V C 1.044 177.168 176.094 0.049 0.000 1.172 98 V CA 0.754 63.080 62.300 0.042 0.000 1.140 98 V CB 0.172 32.018 31.823 0.039 0.000 0.784 98 V HN 0.345 nan 8.190 nan 0.000 0.467 99 S N 1.570 117.323 115.700 0.089 0.000 2.442 99 S HA 0.510 4.989 4.470 0.015 0.000 0.297 99 S C -1.158 173.460 174.600 0.030 0.000 1.131 99 S CA -1.307 56.945 58.200 0.087 0.000 1.092 99 S CB 1.582 64.903 63.200 0.200 0.000 0.998 99 S HN 0.255 nan 8.310 nan 0.000 0.478 100 P HA -0.133 nan 4.420 nan 0.000 0.217 100 P C 0.749 177.963 177.300 -0.144 0.000 1.148 100 P CA 1.264 64.326 63.100 -0.063 0.000 0.828 100 P CB 0.080 31.745 31.700 -0.059 0.000 0.783 101 K N -1.798 118.439 120.400 -0.271 0.000 2.209 101 K HA -0.133 4.196 4.320 0.015 0.000 0.204 101 K C 1.587 177.775 176.600 -0.688 0.000 1.048 101 K CA 1.350 57.307 56.287 -0.550 0.000 0.940 101 K CB -0.289 31.703 32.500 -0.846 0.000 0.729 101 K HN 0.305 nan 8.250 nan 0.000 0.451 102 Y N -0.787 119.506 120.300 -0.012 0.000 2.845 102 Y HA 0.162 4.724 4.550 0.019 0.000 0.144 102 Y C 1.692 177.587 175.900 -0.009 0.000 0.890 102 Y CA -0.533 57.561 58.100 -0.010 0.000 1.725 102 Y CB 0.062 38.515 38.460 -0.012 0.000 1.172 102 Y HN -0.265 nan 8.280 nan 0.000 0.385 103 L N 0.093 121.422 121.223 0.176 0.000 2.585 103 L HA 0.235 4.584 4.340 0.015 0.000 0.226 103 L C 2.211 179.110 176.870 0.048 0.000 1.113 103 L CA 0.558 55.448 54.840 0.083 0.000 0.876 103 L CB -0.511 41.587 42.059 0.065 0.000 1.072 103 L HN 0.583 nan 8.230 nan 0.000 0.468 104 G N 0.095 108.924 108.800 0.049 0.000 2.469 104 G HA2 -0.273 3.696 3.960 0.015 0.000 0.220 104 G HA3 -0.273 3.696 3.960 0.015 0.000 0.220 104 G C 1.686 176.592 174.900 0.010 0.000 1.136 104 G CA 1.106 46.222 45.100 0.026 0.000 0.759 104 G HN 0.329 nan 8.290 nan 0.000 0.562 105 S N 0.355 116.055 115.700 0.002 0.000 2.400 105 S HA -0.131 4.348 4.470 0.015 0.000 0.232 105 S C 2.127 176.727 174.600 0.001 0.000 1.025 105 S CA 1.576 59.774 58.200 -0.004 0.000 0.993 105 S CB -0.147 63.046 63.200 -0.012 0.000 0.808 105 S HN 0.787 nan 8.310 nan 0.000 0.478 106 R N 0.285 120.789 120.500 0.007 0.000 2.472 106 R HA 0.255 4.604 4.340 0.015 0.000 0.279 106 R C -0.506 175.800 176.300 0.010 0.000 0.953 106 R CA -0.090 56.015 56.100 0.008 0.000 1.088 106 R CB 0.058 30.363 30.300 0.009 0.000 1.197 106 R HN -0.009 nan 8.270 nan 0.000 0.536 107 T N 1.813 116.374 114.554 0.012 0.000 2.829 107 T HA 0.216 4.575 4.350 0.015 0.000 0.282 107 T C 0.051 174.759 174.700 0.014 0.000 0.990 107 T CA -0.478 61.630 62.100 0.014 0.000 1.028 107 T CB 1.696 70.573 68.868 0.016 0.000 0.951 107 T HN 0.373 nan 8.240 nan 0.000 0.460 108 S N 2.286 117.996 115.700 0.017 0.000 2.573 108 S HA 0.077 4.557 4.470 0.015 0.000 0.277 108 S C 1.181 175.791 174.600 0.017 0.000 1.346 108 S CA -0.416 57.795 58.200 0.017 0.000 1.034 108 S CB 0.678 63.892 63.200 0.023 0.000 0.879 108 S HN 0.646 nan 8.310 nan 0.000 0.528 109 E N 1.362 121.570 120.200 0.013 0.000 2.118 109 E HA -0.125 4.234 4.350 0.015 0.000 0.195 109 E C 1.891 178.500 176.600 0.016 0.000 0.992 109 E CA 1.443 57.849 56.400 0.011 0.000 0.804 109 E CB -0.226 29.478 29.700 0.006 0.000 0.741 109 E HN 0.811 nan 8.360 nan 0.000 0.458 110 K N 0.024 120.438 120.400 0.022 0.000 2.009 110 K HA -0.163 4.166 4.320 0.015 0.000 0.210 110 K C 1.958 178.580 176.600 0.036 0.000 1.049 110 K CA 1.706 58.011 56.287 0.031 0.000 0.929 110 K CB -0.218 32.307 32.500 0.041 0.000 0.714 110 K HN 0.024 nan 8.250 nan 0.000 0.440 111 V N 1.790 121.727 119.914 0.038 0.000 2.287 111 V HA -0.273 3.856 4.120 0.015 0.000 0.248 111 V C 2.272 178.383 176.094 0.028 0.000 1.053 111 V CA 2.051 64.373 62.300 0.036 0.000 1.027 111 V CB -0.426 31.416 31.823 0.032 0.000 0.646 111 V HN 0.387 nan 8.190 nan 0.000 0.447 112 K N 0.080 120.494 120.400 0.024 0.000 2.057 112 K HA -0.157 4.173 4.320 0.015 0.000 0.206 112 K C 1.966 178.578 176.600 0.021 0.000 1.050 112 K CA 1.830 58.130 56.287 0.022 0.000 0.935 112 K CB -0.378 32.133 32.500 0.018 0.000 0.715 112 K HN 0.574 nan 8.250 nan 0.000 0.439 113 N N 0.776 119.486 118.700 0.017 0.000 2.166 113 N HA -0.188 4.561 4.740 0.015 0.000 0.186 113 N C 1.793 177.309 175.510 0.011 0.000 1.019 113 N CA 0.838 53.896 53.050 0.013 0.000 0.856 113 N CB -0.008 38.485 38.487 0.010 0.000 0.993 113 N HN 0.004 nan 8.380 nan 0.000 0.426 114 K N 1.754 122.164 120.400 0.016 0.000 2.026 114 K HA -0.024 4.306 4.320 0.015 0.000 0.208 114 K C 1.677 178.268 176.600 -0.016 0.000 1.048 114 K CA 1.083 57.376 56.287 0.010 0.000 0.929 114 K CB -0.393 32.127 32.500 0.033 0.000 0.713 114 K HN 0.142 nan 8.250 nan 0.000 0.439 115 I N 0.386 120.956 120.570 0.001 0.000 2.208 115 I HA -0.302 3.877 4.170 0.015 0.000 0.245 115 I C 2.086 178.183 176.117 -0.034 0.000 1.097 115 I CA 1.195 62.489 61.300 -0.010 0.000 1.363 115 I CB -0.204 37.812 38.000 0.027 0.000 1.051 115 I HN 0.125 nan 8.210 nan 0.000 0.413 116 L N 0.045 121.278 121.223 0.017 0.000 2.093 116 L HA -0.188 4.161 4.340 0.015 0.000 0.208 116 L C 2.636 179.539 176.870 0.056 0.000 1.085 116 L CA 1.180 56.074 54.840 0.089 0.000 0.755 116 L CB -0.644 41.471 42.059 0.094 0.000 0.904 116 L HN 0.334 nan 8.230 nan 0.000 0.435 117 E N 0.964 121.154 120.200 -0.017 0.000 2.058 117 E HA -0.240 4.119 4.350 0.015 0.000 0.194 117 E C 2.342 178.828 176.600 -0.189 0.000 0.997 117 E CA 1.366 57.736 56.400 -0.051 0.000 0.801 117 E CB -0.050 29.624 29.700 -0.043 0.000 0.746 117 E HN 0.467 nan 8.360 nan 0.000 0.450 118 L N 0.601 121.617 121.223 -0.344 0.000 2.017 118 L HA -0.220 4.129 4.340 0.015 0.000 0.208 118 L C 2.769 178.892 176.870 -1.244 0.000 1.073 118 L CA 0.906 55.242 54.840 -0.839 0.000 0.745 118 L CB -0.455 41.084 42.059 -0.867 0.000 0.894 118 L HN 0.243 nan 8.230 nan 0.000 0.432 119 L N -1.489 119.327 121.223 -0.680 0.000 2.012 119 L HA -0.292 4.058 4.340 0.015 0.000 0.210 119 L C 2.660 179.241 176.870 -0.483 0.000 1.073 119 L CA 1.510 56.130 54.840 -0.366 0.000 0.748 119 L CB -0.767 41.327 42.059 0.057 0.000 0.891 119 L HN 0.196 nan 8.230 nan 0.000 0.431 120 Y N 1.176 121.066 120.300 -0.685 0.000 2.081 120 Y HA -0.366 4.193 4.550 0.016 0.000 0.280 120 Y C 2.997 178.636 175.900 -0.435 0.000 1.163 120 Y CA 1.881 59.514 58.100 -0.779 0.000 1.135 120 Y CB -0.489 37.704 38.460 -0.445 0.000 0.970 120 Y HN 0.299 nan 8.280 nan 0.000 0.498 121 S N -0.556 114.911 115.700 -0.389 0.000 2.400 121 S HA -0.213 4.266 4.470 0.015 0.000 0.232 121 S C 1.816 176.282 174.600 -0.224 0.000 1.025 121 S CA 1.278 59.277 58.200 -0.336 0.000 0.993 121 S CB -1.085 61.989 63.200 -0.208 0.000 0.808 121 S HN 0.637 nan 8.310 nan 0.000 0.478 122 W N 2.725 123.903 121.300 -0.203 0.000 2.476 122 W HA 0.087 4.770 4.660 0.039 0.000 0.281 122 W C 2.934 179.315 176.519 -0.230 0.000 1.230 122 W CA 1.162 58.394 57.345 -0.189 0.000 1.287 122 W CB -1.823 27.561 29.460 -0.128 0.000 1.108 122 W HN 0.620 nan 8.180 nan 0.000 0.567 123 T N -1.538 112.942 114.554 -0.124 0.000 2.788 123 T HA -0.143 4.216 4.350 0.015 0.000 0.268 123 T C 1.806 176.376 174.700 -0.217 0.000 1.044 123 T CA 1.745 63.736 62.100 -0.182 0.000 1.139 123 T CB -0.847 67.851 68.868 -0.284 0.000 0.867 123 T HN -0.072 nan 8.240 nan 0.000 0.454 124 V N 1.366 121.075 119.914 -0.342 0.000 2.446 124 V HA 0.206 4.335 4.120 0.015 0.000 0.244 124 V C 3.034 179.043 176.094 -0.142 0.000 1.039 124 V CA 1.572 63.705 62.300 -0.278 0.000 1.045 124 V CB -1.132 30.451 31.823 -0.399 0.000 0.681 124 V HN 0.658 nan 8.190 nan 0.000 0.459 125 G N -0.599 108.140 108.800 -0.102 0.000 2.539 125 G HA2 0.110 4.079 3.960 0.015 0.000 0.215 125 G HA3 0.110 4.079 3.960 0.015 0.000 0.215 125 G C 0.722 175.586 174.900 -0.060 0.000 1.141 125 G CA 0.097 45.169 45.100 -0.047 0.000 0.806 125 G HN 0.462 nan 8.290 nan 0.000 0.533 126 L N 1.510 122.693 121.223 -0.067 0.000 2.594 126 L HA 0.292 4.642 4.340 0.015 0.000 0.245 126 L C -1.675 175.151 176.870 -0.074 0.000 1.460 126 L CA -1.366 53.409 54.840 -0.109 0.000 0.865 126 L CB 2.336 44.264 42.059 -0.219 0.000 1.131 126 L HN -0.070 nan 8.230 nan 0.000 0.506 127 P HA -0.130 nan 4.420 nan 0.000 0.225 127 P C 0.648 177.927 177.300 -0.035 0.000 1.148 127 P CA 1.005 64.080 63.100 -0.042 0.000 0.779 127 P CB 0.370 32.049 31.700 -0.036 0.000 0.780 128 E N 0.056 120.230 120.200 -0.044 0.000 2.274 128 E HA -0.084 4.275 4.350 0.015 0.000 0.194 128 E C 0.717 177.288 176.600 -0.049 0.000 0.996 128 E CA 0.672 57.049 56.400 -0.039 0.000 0.840 128 E CB -0.874 28.804 29.700 -0.036 0.000 0.772 128 E HN 0.289 nan 8.360 nan 0.000 0.491 129 E N 1.664 121.826 120.200 -0.064 0.000 1.852 129 E HA 0.016 4.376 4.350 0.015 0.000 0.276 129 E C 1.046 177.617 176.600 -0.049 0.000 1.163 129 E CA 0.007 56.360 56.400 -0.078 0.000 1.117 129 E CB 0.683 30.317 29.700 -0.109 0.000 1.124 129 E HN 0.238 nan 8.360 nan 0.000 0.458 130 V N 0.043 119.932 119.914 -0.041 0.000 2.759 130 V HA -0.226 3.903 4.120 0.015 0.000 0.256 130 V C 1.762 177.867 176.094 0.018 0.000 1.080 130 V CA 1.113 63.412 62.300 -0.002 0.000 1.101 130 V CB -0.416 31.412 31.823 0.008 0.000 0.698 130 V HN 0.243 nan 8.190 nan 0.000 0.477 131 K N 0.554 120.910 120.400 -0.073 0.000 2.103 131 K HA 0.108 4.437 4.320 0.015 0.000 0.204 131 K C 2.123 178.754 176.600 0.051 0.000 1.052 131 K CA 1.748 57.950 56.287 -0.143 0.000 0.945 131 K CB -0.338 31.729 32.500 -0.721 0.000 0.722 131 K HN 0.473 nan 8.250 nan 0.000 0.443 132 I N 1.414 122.005 120.570 0.036 0.000 2.118 132 I HA -0.324 3.855 4.170 0.015 0.000 0.241 132 I C 2.597 178.832 176.117 0.197 0.000 1.070 132 I CA 1.397 62.790 61.300 0.155 0.000 1.327 132 I CB -0.620 37.475 38.000 0.158 0.000 1.034 132 I HN 0.149 nan 8.210 nan 0.000 0.405 133 A N 0.248 123.151 122.820 0.140 0.000 1.908 133 A HA -0.284 4.046 4.320 0.015 0.000 0.218 133 A C 2.334 180.042 177.584 0.206 0.000 1.181 133 A CA 2.116 54.247 52.037 0.157 0.000 0.627 133 A CB -0.698 18.358 19.000 0.093 0.000 0.818 133 A HN 0.536 nan 8.150 nan 0.000 0.445 134 E N -0.352 119.970 120.200 0.204 0.000 2.072 134 E HA -0.085 4.274 4.350 0.015 0.000 0.191 134 E C 2.191 178.927 176.600 0.227 0.000 0.985 134 E CA 0.893 57.424 56.400 0.218 0.000 0.801 134 E CB -0.245 29.624 29.700 0.282 0.000 0.750 134 E HN 0.546 nan 8.360 nan 0.000 0.452 135 A N 0.387 123.388 122.820 0.301 0.000 1.883 135 A HA -0.227 4.103 4.320 0.015 0.000 0.217 135 A C 2.048 179.764 177.584 0.220 0.000 1.186 135 A CA 1.585 53.778 52.037 0.260 0.000 0.624 135 A CB -0.982 18.207 19.000 0.315 0.000 0.822 135 A HN 0.546 nan 8.150 nan 0.000 0.444 136 Y N 0.320 120.694 120.300 0.124 0.000 2.145 136 Y HA -0.247 4.312 4.550 0.015 0.000 0.286 136 Y C 2.605 178.554 175.900 0.082 0.000 1.145 136 Y CA 2.477 60.637 58.100 0.100 0.000 1.148 136 Y CB -0.354 38.169 38.460 0.105 0.000 0.981 136 Y HN 0.442 nan 8.280 nan 0.000 0.507 137 Q N 0.151 120.024 119.800 0.121 0.000 2.291 137 Q HA -0.181 4.168 4.340 0.015 0.000 0.205 137 Q C 2.278 178.266 176.000 -0.020 0.000 0.970 137 Q CA 1.725 57.537 55.803 0.015 0.000 0.876 137 Q CB -0.492 28.294 28.738 0.080 0.000 0.935 137 Q HN 0.659 nan 8.270 nan 0.000 0.455 138 M N -0.681 118.926 119.600 0.011 0.000 2.086 138 M HA -0.149 4.341 4.480 0.015 0.000 0.261 138 M C 1.550 177.826 176.300 -0.040 0.000 1.067 138 M CA 1.503 56.799 55.300 -0.007 0.000 1.116 138 M CB -0.068 32.537 32.600 0.009 0.000 1.348 138 M HN 0.397 nan 8.290 nan 0.000 0.407 139 L N 0.134 121.318 121.223 -0.065 0.000 2.083 139 L HA -0.238 4.111 4.340 0.015 0.000 0.209 139 L C 2.604 179.380 176.870 -0.156 0.000 1.083 139 L CA 1.495 56.275 54.840 -0.100 0.000 0.752 139 L CB -0.774 41.217 42.059 -0.113 0.000 0.899 139 L HN 0.401 nan 8.230 nan 0.000 0.433 140 K N 0.724 120.986 120.400 -0.231 0.000 2.103 140 K HA -0.185 4.144 4.320 0.015 0.000 0.204 140 K C 2.184 178.720 176.600 -0.106 0.000 1.052 140 K CA 1.176 57.335 56.287 -0.214 0.000 0.945 140 K CB 0.081 32.423 32.500 -0.264 0.000 0.722 140 K HN 0.089 nan 8.250 nan 0.000 0.443 141 K N 0.541 120.896 120.400 -0.075 0.000 2.148 141 K HA -0.124 4.205 4.320 0.015 0.000 0.204 141 K C 1.921 178.497 176.600 -0.040 0.000 1.050 141 K CA 1.385 57.646 56.287 -0.043 0.000 0.942 141 K CB 0.155 32.640 32.500 -0.026 0.000 0.724 141 K HN 0.278 nan 8.250 nan 0.000 0.446 142 Q N -1.253 118.520 119.800 -0.045 0.000 2.451 142 Q HA 0.032 4.381 4.340 0.015 0.000 0.206 142 Q C 0.831 176.807 176.000 -0.041 0.000 0.947 142 Q CA 0.623 56.404 55.803 -0.037 0.000 0.937 142 Q CB 0.644 29.364 28.738 -0.029 0.000 1.025 142 Q HN 0.538 nan 8.270 nan 0.000 0.511 143 G N 0.587 109.356 108.800 -0.052 0.000 2.157 143 G HA2 -0.287 3.682 3.960 0.015 0.000 0.248 143 G HA3 -0.287 3.682 3.960 0.015 0.000 0.248 143 G C 0.692 175.560 174.900 -0.052 0.000 0.979 143 G CA 0.348 45.418 45.100 -0.050 0.000 0.650 143 G HN 0.373 nan 8.290 nan 0.000 0.529 144 I N 0.038 120.572 120.570 -0.059 0.000 2.353 144 I HA 0.059 4.238 4.170 0.015 0.000 0.248 144 I C 1.697 177.774 176.117 -0.068 0.000 1.119 144 I CA 1.493 62.762 61.300 -0.052 0.000 1.417 144 I CB 0.049 38.026 38.000 -0.038 0.000 1.078 144 I HN 0.317 nan 8.210 nan 0.000 0.421 145 V N 1.501 121.343 119.914 -0.119 0.000 2.427 145 V HA 0.415 4.544 4.120 0.015 0.000 0.286 145 V C -0.352 175.676 176.094 -0.110 0.000 1.034 145 V CA -0.571 61.650 62.300 -0.131 0.000 0.893 145 V CB 1.203 32.881 31.823 -0.243 0.000 0.982 145 V HN 0.074 nan 8.190 nan 0.000 0.452 146 K N 0.000 120.358 120.400 -0.070 0.000 2.780 146 K HA 0.000 4.329 4.320 0.015 0.000 0.191 146 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 146 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543