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 1hbh_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.967 176.094 -0.212 0.000 1.182 1 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 1 V CB 0.000 31.780 31.823 -0.072 0.000 1.184 2 E N 1.427 121.471 120.200 -0.260 0.000 3.617 2 E HA 0.575 4.939 4.350 0.023 0.000 0.351 2 E C -1.138 175.157 176.600 -0.508 0.000 0.551 2 E CA -0.242 55.859 56.400 -0.498 0.000 2.098 2 E CB 0.446 29.942 29.700 -0.340 0.000 2.118 2 E HN 0.596 nan 8.360 nan 0.000 0.450 3 W N 0.991 122.312 121.300 0.036 0.000 2.433 3 W HA 0.408 5.081 4.660 0.022 0.000 0.315 3 W C -0.049 176.487 176.519 0.028 0.000 1.087 3 W CA -0.810 56.558 57.345 0.038 0.000 1.205 3 W CB 1.118 30.604 29.460 0.043 0.000 1.288 3 W HN 0.189 nan 8.180 nan 0.000 0.504 4 T N -1.455 113.273 114.554 0.290 0.000 2.922 4 T HA 0.157 4.521 4.350 0.023 0.000 0.285 4 T C 0.764 175.561 174.700 0.163 0.000 1.005 4 T CA -0.573 61.629 62.100 0.170 0.000 1.061 4 T CB 1.503 70.440 68.868 0.116 0.000 1.007 4 T HN 0.374 nan 8.240 nan 0.000 0.502 5 D N 0.621 121.083 120.400 0.102 0.000 2.133 5 D HA -0.119 4.535 4.640 0.023 0.000 0.195 5 D C 1.863 178.196 176.300 0.054 0.000 0.997 5 D CA 1.355 55.394 54.000 0.065 0.000 0.840 5 D CB -0.146 40.682 40.800 0.046 0.000 0.947 5 D HN 0.743 nan 8.370 nan 0.000 0.452 6 K N 0.735 121.173 120.400 0.062 0.000 2.044 6 K HA -0.212 4.122 4.320 0.023 0.000 0.210 6 K C 1.916 178.552 176.600 0.061 0.000 1.049 6 K CA 1.482 57.800 56.287 0.052 0.000 0.927 6 K CB 0.011 32.543 32.500 0.053 0.000 0.713 6 K HN 0.125 nan 8.250 nan 0.000 0.443 7 E N -0.075 120.191 120.200 0.109 0.000 2.085 7 E HA -0.199 4.165 4.350 0.023 0.000 0.194 7 E C 2.227 178.830 176.600 0.006 0.000 0.994 7 E CA 1.252 57.734 56.400 0.137 0.000 0.801 7 E CB -0.017 29.893 29.700 0.350 0.000 0.743 7 E HN 0.261 nan 8.360 nan 0.000 0.453 8 R N 0.239 120.729 120.500 -0.016 0.000 2.083 8 R HA -0.123 4.231 4.340 0.023 0.000 0.237 8 R C 2.638 178.884 176.300 -0.091 0.000 1.137 8 R CA 1.370 57.395 56.100 -0.125 0.000 0.951 8 R CB -0.378 29.878 30.300 -0.073 0.000 0.851 8 R HN 0.029 nan 8.270 nan 0.000 0.434 9 S N 0.568 116.249 115.700 -0.031 0.000 2.356 9 S HA -0.097 4.387 4.470 0.023 0.000 0.223 9 S C 1.933 176.530 174.600 -0.005 0.000 1.032 9 S CA 1.100 59.291 58.200 -0.015 0.000 1.005 9 S CB -0.132 63.071 63.200 0.004 0.000 0.867 9 S HN 0.194 nan 8.310 nan 0.000 0.449 10 I N 1.846 122.419 120.570 0.006 0.000 2.127 10 I HA -0.198 3.986 4.170 0.023 0.000 0.241 10 I C 2.148 178.287 176.117 0.037 0.000 1.075 10 I CA 1.096 62.410 61.300 0.023 0.000 1.334 10 I CB -0.500 37.522 38.000 0.038 0.000 1.040 10 I HN 0.334 nan 8.210 nan 0.000 0.405 11 I N 0.244 120.817 120.570 0.006 0.000 2.208 11 I HA -0.314 3.870 4.170 0.023 0.000 0.245 11 I C 2.784 178.945 176.117 0.074 0.000 1.097 11 I CA 1.608 62.913 61.300 0.009 0.000 1.363 11 I CB -1.325 36.502 38.000 -0.290 0.000 1.051 11 I HN 0.255 nan 8.210 nan 0.000 0.413 12 S N 0.457 116.145 115.700 -0.021 0.000 2.368 12 S HA -0.227 4.257 4.470 0.023 0.000 0.225 12 S C 1.817 176.444 174.600 0.044 0.000 1.030 12 S CA 1.903 60.098 58.200 -0.008 0.000 0.999 12 S CB -0.222 62.948 63.200 -0.051 0.000 0.844 12 S HN 0.470 nan 8.310 nan 0.000 0.459 13 D N 0.726 121.155 120.400 0.049 0.000 2.084 13 D HA -0.067 4.587 4.640 0.023 0.000 0.194 13 D C 1.852 178.226 176.300 0.124 0.000 0.990 13 D CA 1.421 55.477 54.000 0.094 0.000 0.826 13 D CB -0.437 40.418 40.800 0.090 0.000 0.971 13 D HN 0.475 nan 8.370 nan 0.000 0.453 14 I N -0.521 120.082 120.570 0.055 0.000 2.127 14 I HA -0.269 3.915 4.170 0.023 0.000 0.241 14 I C 2.176 178.201 176.117 -0.154 0.000 1.075 14 I CA 1.039 62.290 61.300 -0.082 0.000 1.334 14 I CB -0.346 37.533 38.000 -0.201 0.000 1.040 14 I HN -0.006 nan 8.210 nan 0.000 0.405 15 F N 0.655 120.576 119.950 -0.048 0.000 2.234 15 F HA -0.210 4.331 4.527 0.023 0.000 0.299 15 F C 2.870 178.649 175.800 -0.036 0.000 1.087 15 F CA 1.532 59.508 58.000 -0.040 0.000 1.340 15 F CB -0.645 38.342 39.000 -0.022 0.000 1.031 15 F HN 0.137 nan 8.300 nan 0.000 0.500 16 S N -1.239 114.497 115.700 0.059 0.000 2.474 16 S HA -0.200 4.284 4.470 0.023 0.000 0.235 16 S C 1.134 175.591 174.600 -0.238 0.000 0.997 16 S CA 1.246 59.390 58.200 -0.093 0.000 0.949 16 S CB -0.869 62.227 63.200 -0.172 0.000 0.766 16 S HN 0.541 nan 8.310 nan 0.000 0.517 17 H N -0.274 118.781 119.070 -0.025 0.000 2.520 17 H HA 0.476 5.046 4.556 0.023 0.000 0.284 17 H C 0.093 175.340 175.328 -0.135 0.000 1.037 17 H CA -0.294 55.718 56.048 -0.062 0.000 1.168 17 H CB 0.071 29.788 29.762 -0.075 0.000 1.497 17 H HN 0.357 nan 8.280 nan 0.000 0.547 18 M N 2.021 121.539 119.600 -0.137 0.000 2.217 18 M HA 0.012 4.506 4.480 0.023 0.000 0.352 18 M C -0.403 175.723 176.300 -0.289 0.000 1.376 18 M CA -0.107 54.958 55.300 -0.392 0.000 1.107 18 M CB 0.444 32.551 32.600 -0.821 0.000 1.723 18 M HN -0.000 nan 8.290 nan 0.000 0.461 19 D N 4.145 124.399 120.400 -0.244 0.000 2.518 19 D HA 0.102 4.756 4.640 0.023 0.000 0.230 19 D C 0.092 176.318 176.300 -0.123 0.000 1.138 19 D CA 0.024 53.971 54.000 -0.087 0.000 0.964 19 D CB -0.144 40.626 40.800 -0.050 0.000 1.011 19 D HN 0.655 nan 8.370 nan 0.000 0.517 20 Y N 1.225 121.483 120.300 -0.070 0.000 2.193 20 Y HA -0.214 4.351 4.550 0.024 0.000 0.285 20 Y C 1.751 177.619 175.900 -0.054 0.000 1.166 20 Y CA 1.409 59.439 58.100 -0.117 0.000 1.181 20 Y CB -0.165 38.161 38.460 -0.224 0.000 0.976 20 Y HN 0.354 nan 8.280 nan 0.000 0.520 21 D N -0.850 119.639 120.400 0.148 0.000 2.219 21 D HA -0.134 4.520 4.640 0.023 0.000 0.205 21 D C 1.619 177.942 176.300 0.039 0.000 0.970 21 D CA 1.482 55.537 54.000 0.092 0.000 0.851 21 D CB -0.122 40.731 40.800 0.088 0.000 0.943 21 D HN 0.364 nan 8.370 nan 0.000 0.488 22 D N -0.686 119.719 120.400 0.007 0.000 2.232 22 D HA -0.045 4.609 4.640 0.023 0.000 0.220 22 D C 1.936 178.211 176.300 -0.042 0.000 0.982 22 D CA 0.270 54.256 54.000 -0.023 0.000 0.892 22 D CB 0.102 40.877 40.800 -0.041 0.000 1.040 22 D HN -0.150 nan 8.370 nan 0.000 0.463 23 I N 1.475 121.997 120.570 -0.080 0.000 2.118 23 I HA -0.147 4.037 4.170 0.023 0.000 0.241 23 I C 2.561 178.647 176.117 -0.051 0.000 1.070 23 I CA 1.674 62.914 61.300 -0.100 0.000 1.327 23 I CB -1.894 35.997 38.000 -0.182 0.000 1.034 23 I HN 0.178 nan 8.210 nan 0.000 0.405 24 G N 2.329 111.117 108.800 -0.020 0.000 2.672 24 G HA2 -0.257 3.717 3.960 0.023 0.000 0.218 24 G HA3 -0.257 3.717 3.960 0.023 0.000 0.218 24 G C -0.479 174.436 174.900 0.025 0.000 1.238 24 G CA 1.382 46.496 45.100 0.024 0.000 0.791 24 G HN 0.331 nan 8.290 nan 0.000 0.606 25 P HA 0.004 nan 4.420 nan 0.000 0.217 25 P C 1.702 178.998 177.300 -0.005 0.000 1.150 25 P CA 1.458 64.570 63.100 0.020 0.000 0.832 25 P CB -0.042 31.671 31.700 0.022 0.000 0.787 26 K N -0.430 119.960 120.400 -0.018 0.000 2.097 26 K HA -0.051 4.283 4.320 0.023 0.000 0.206 26 K C 2.174 178.751 176.600 -0.038 0.000 1.049 26 K CA 1.460 57.726 56.287 -0.035 0.000 0.933 26 K CB -0.573 31.899 32.500 -0.048 0.000 0.717 26 K HN 0.031 nan 8.250 nan 0.000 0.442 27 A N 1.189 123.994 122.820 -0.025 0.000 1.873 27 A HA -0.138 4.196 4.320 0.023 0.000 0.215 27 A C 2.071 179.652 177.584 -0.005 0.000 1.186 27 A CA 1.082 53.112 52.037 -0.011 0.000 0.616 27 A CB -0.484 18.523 19.000 0.012 0.000 0.823 27 A HN 0.221 nan 8.150 nan 0.000 0.442 28 L N 0.598 121.823 121.223 0.004 0.000 2.027 28 L HA -0.103 4.251 4.340 0.023 0.000 0.206 28 L C 2.789 179.617 176.870 -0.070 0.000 1.074 28 L CA 2.697 57.534 54.840 -0.005 0.000 0.745 28 L CB -0.582 41.495 42.059 0.031 0.000 0.898 28 L HN 0.491 nan 8.230 nan 0.000 0.433 29 S N -0.742 114.920 115.700 -0.063 0.000 2.383 29 S HA -0.253 4.231 4.470 0.023 0.000 0.227 29 S C 2.274 176.815 174.600 -0.098 0.000 1.026 29 S CA 1.106 59.254 58.200 -0.086 0.000 0.981 29 S CB -0.628 62.536 63.200 -0.059 0.000 0.818 29 S HN 0.544 nan 8.310 nan 0.000 0.472 30 R N 0.081 120.528 120.500 -0.089 0.000 2.081 30 R HA -0.079 4.275 4.340 0.023 0.000 0.235 30 R C 2.751 178.954 176.300 -0.163 0.000 1.131 30 R CA 1.520 57.550 56.100 -0.117 0.000 0.960 30 R CB -1.079 29.162 30.300 -0.099 0.000 0.856 30 R HN 0.599 nan 8.270 nan 0.000 0.436 31 C N 0.562 119.794 119.300 -0.112 0.000 2.413 31 C HA -0.054 4.420 4.460 0.023 0.000 0.276 31 C C 2.514 177.407 174.990 -0.162 0.000 1.236 31 C CA 0.807 59.772 59.018 -0.089 0.000 1.735 31 C CB -1.073 26.680 27.740 0.023 0.000 2.031 31 C HN 0.596 nan 8.230 nan 0.000 0.474 32 L N 0.183 121.309 121.223 -0.162 0.000 2.127 32 L HA -0.132 4.222 4.340 0.023 0.000 0.211 32 L C 2.348 179.100 176.870 -0.197 0.000 1.089 32 L CA 1.542 56.273 54.840 -0.182 0.000 0.757 32 L CB -0.481 41.453 42.059 -0.209 0.000 0.899 32 L HN 0.409 nan 8.230 nan 0.000 0.434 33 I N -1.465 118.984 120.570 -0.201 0.000 2.296 33 I HA -0.164 4.020 4.170 0.023 0.000 0.242 33 I C 2.311 178.269 176.117 -0.264 0.000 1.087 33 I CA 0.593 61.779 61.300 -0.190 0.000 1.393 33 I CB -0.128 37.783 38.000 -0.148 0.000 1.093 33 I HN -0.097 nan 8.210 nan 0.000 0.421 34 V N -0.291 119.383 119.914 -0.401 0.000 2.427 34 V HA -0.213 3.921 4.120 0.023 0.000 0.248 34 V C 0.311 175.917 176.094 -0.814 0.000 1.051 34 V CA 1.452 63.372 62.300 -0.634 0.000 1.048 34 V CB -0.667 30.651 31.823 -0.843 0.000 0.666 34 V HN 0.342 nan 8.190 nan 0.000 0.456 35 Y N 0.048 120.025 120.300 -0.537 0.000 2.562 35 Y HA 0.399 4.955 4.550 0.010 0.000 0.363 35 Y C -1.727 173.496 175.900 -1.130 0.000 0.991 35 Y CA -3.563 53.748 58.100 -1.315 0.000 1.121 35 Y CB -0.076 37.645 38.460 -1.231 0.000 1.159 35 Y HN 0.195 nan 8.280 nan 0.000 0.651 36 P HA -0.192 nan 4.420 nan 0.000 0.227 36 P C 0.890 178.198 177.300 0.014 0.000 1.145 36 P CA 1.489 64.504 63.100 -0.141 0.000 0.769 36 P CB -0.153 31.542 31.700 -0.009 0.000 0.769 37 W N 0.451 121.794 121.300 0.071 0.000 2.467 37 W HA -0.048 4.619 4.660 0.012 0.000 0.275 37 W C 1.865 178.424 176.519 0.067 0.000 1.239 37 W CA 1.224 58.595 57.345 0.044 0.000 1.266 37 W CB -2.417 27.064 29.460 0.034 0.000 1.112 37 W HN -0.079 nan 8.180 nan 0.000 0.576 38 T N -0.950 113.575 114.554 -0.047 0.000 2.977 38 T HA -0.229 4.135 4.350 0.023 0.000 0.271 38 T C 1.452 176.304 174.700 0.253 0.000 1.105 38 T CA 1.544 63.710 62.100 0.110 0.000 1.116 38 T CB -0.640 68.253 68.868 0.041 0.000 0.878 38 T HN 0.443 nan 8.240 nan 0.000 0.509 39 Q N 0.467 120.352 119.800 0.142 0.000 2.500 39 Q HA 0.057 4.411 4.340 0.023 0.000 0.213 39 Q C 2.296 178.331 176.000 0.058 0.000 0.974 39 Q CA 0.432 56.344 55.803 0.181 0.000 0.918 39 Q CB -0.321 28.417 28.738 -0.000 0.000 0.980 39 Q HN 0.597 nan 8.270 nan 0.000 0.505 40 R N 0.588 121.046 120.500 -0.071 0.000 2.170 40 R HA -0.170 4.184 4.340 0.023 0.000 0.242 40 R C 0.887 176.799 176.300 -0.646 0.000 1.145 40 R CA 1.250 57.135 56.100 -0.359 0.000 0.984 40 R CB 0.096 30.118 30.300 -0.465 0.000 0.869 40 R HN 0.435 nan 8.270 nan 0.000 0.455 41 H N -1.610 117.243 119.070 -0.363 0.000 2.505 41 H HA 0.076 4.645 4.556 0.022 0.000 0.286 41 H C -0.410 174.253 175.328 -1.110 0.000 1.072 41 H CA 0.057 55.688 56.048 -0.695 0.000 1.141 41 H CB 0.369 29.679 29.762 -0.753 0.000 1.550 41 H HN 0.159 nan 8.280 nan 0.000 0.547 42 F N 0.819 120.558 119.950 -0.351 0.000 2.879 42 F HA 0.233 4.773 4.527 0.022 0.000 0.354 42 F C 0.633 176.246 175.800 -0.311 0.000 1.291 42 F CA -0.438 57.136 58.000 -0.710 0.000 1.238 42 F CB 0.563 39.045 39.000 -0.863 0.000 1.005 42 F HN -0.194 nan 8.300 nan 0.000 0.508 43 S N 0.868 116.530 115.700 -0.063 0.000 2.465 43 S HA 0.432 4.917 4.470 0.023 0.000 0.280 43 S C 1.136 175.833 174.600 0.161 0.000 1.232 43 S CA 0.642 58.873 58.200 0.052 0.000 1.066 43 S CB 0.503 63.715 63.200 0.021 0.000 0.929 43 S HN 0.867 nan 8.310 nan 0.000 0.494 44 G N 2.603 111.532 108.800 0.215 0.000 2.218 44 G HA2 -0.224 3.750 3.960 0.023 0.000 0.216 44 G HA3 -0.224 3.750 3.960 0.023 0.000 0.216 44 G C 0.516 175.630 174.900 0.355 0.000 0.994 44 G CA -0.398 44.847 45.100 0.242 0.000 0.637 44 G HN 0.619 nan 8.290 nan 0.000 0.505 45 F N 1.928 121.939 119.950 0.103 0.000 2.604 45 F HA 0.420 4.962 4.527 0.025 0.000 0.298 45 F C 1.982 177.826 175.800 0.074 0.000 1.131 45 F CA 1.792 59.853 58.000 0.101 0.000 1.457 45 F CB -0.014 39.067 39.000 0.136 0.000 1.095 45 F HN 1.042 nan 8.300 nan 0.000 0.574 46 G N -0.097 108.854 108.800 0.251 0.000 2.409 46 G HA2 -0.186 3.788 3.960 0.023 0.000 0.421 46 G HA3 -0.186 3.788 3.960 0.023 0.000 0.421 46 G C -0.902 174.104 174.900 0.177 0.000 1.259 46 G CA -0.891 44.306 45.100 0.162 0.000 1.011 46 G HN 0.127 nan 8.290 nan 0.000 0.497 47 N N 0.455 119.247 118.700 0.153 0.000 2.442 47 N HA 0.467 5.221 4.740 0.023 0.000 0.265 47 N C 0.983 176.590 175.510 0.162 0.000 1.138 47 N CA -0.146 53.023 53.050 0.198 0.000 0.956 47 N CB 0.394 38.979 38.487 0.163 0.000 1.067 47 N HN 0.551 nan 8.380 nan 0.000 0.474 48 L N 3.288 124.602 121.223 0.152 0.000 3.168 48 L HA 0.222 4.576 4.340 0.023 0.000 0.277 48 L C 0.192 177.001 176.870 -0.102 0.000 1.245 48 L CA -0.227 54.615 54.840 0.004 0.000 1.035 48 L CB -0.049 41.972 42.059 -0.063 0.000 1.399 48 L HN 0.505 nan 8.230 nan 0.000 0.580 49 Y N 1.540 121.855 120.300 0.024 0.000 2.578 49 Y HA 0.010 4.574 4.550 0.024 0.000 0.297 49 Y C 0.943 176.850 175.900 0.011 0.000 1.176 49 Y CA -0.078 58.033 58.100 0.019 0.000 1.315 49 Y CB -0.039 38.434 38.460 0.022 0.000 1.031 49 Y HN 0.494 nan 8.280 nan 0.000 0.524 50 N N -2.415 116.339 118.700 0.090 0.000 2.405 50 N HA 0.453 5.207 4.740 0.023 0.000 0.274 50 N C 0.403 175.920 175.510 0.012 0.000 1.170 50 N CA -0.052 53.029 53.050 0.052 0.000 0.848 50 N CB 1.036 39.564 38.487 0.067 0.000 1.629 50 N HN -0.122 nan 8.380 nan 0.000 0.481 51 A N 1.367 124.184 122.820 -0.006 0.000 1.894 51 A HA -0.292 4.043 4.320 0.023 0.000 0.220 51 A C 1.837 179.411 177.584 -0.017 0.000 1.237 51 A CA 1.980 54.002 52.037 -0.024 0.000 0.660 51 A CB -1.000 17.984 19.000 -0.026 0.000 0.835 51 A HN 0.822 nan 8.150 nan 0.000 0.461 52 E N -0.484 119.713 120.200 -0.005 0.000 2.085 52 E HA -0.135 4.229 4.350 0.023 0.000 0.194 52 E C 2.358 178.962 176.600 0.006 0.000 0.994 52 E CA 1.394 57.793 56.400 -0.001 0.000 0.801 52 E CB -0.759 28.944 29.700 0.005 0.000 0.743 52 E HN 0.598 nan 8.360 nan 0.000 0.453 53 A N 0.648 123.478 122.820 0.017 0.000 1.933 53 A HA -0.128 4.206 4.320 0.023 0.000 0.218 53 A C 2.350 179.945 177.584 0.018 0.000 1.175 53 A CA 1.138 53.191 52.037 0.028 0.000 0.628 53 A CB -0.555 18.476 19.000 0.051 0.000 0.814 53 A HN 0.217 nan 8.150 nan 0.000 0.444 54 I N -0.574 119.996 120.570 0.000 0.000 2.252 54 I HA -0.212 3.972 4.170 0.023 0.000 0.245 54 I C 2.248 178.353 176.117 -0.020 0.000 1.102 54 I CA 1.145 62.433 61.300 -0.020 0.000 1.385 54 I CB -0.304 37.662 38.000 -0.057 0.000 1.064 54 I HN 0.271 nan 8.210 nan 0.000 0.414 55 I N 0.821 121.379 120.570 -0.021 0.000 2.286 55 I HA -0.197 3.987 4.170 0.023 0.000 0.248 55 I C 2.426 178.539 176.117 -0.007 0.000 1.115 55 I CA 1.609 62.897 61.300 -0.020 0.000 1.392 55 I CB -0.625 37.361 38.000 -0.024 0.000 1.065 55 I HN 0.253 nan 8.210 nan 0.000 0.418 56 G N 0.238 109.038 108.800 0.000 0.000 2.848 56 G HA2 -0.137 3.837 3.960 0.023 0.000 0.208 56 G HA3 -0.137 3.837 3.960 0.023 0.000 0.208 56 G C 0.658 175.564 174.900 0.011 0.000 1.152 56 G CA -0.151 44.953 45.100 0.006 0.000 0.789 56 G HN 0.232 nan 8.290 nan 0.000 0.531 57 N N 1.092 119.803 118.700 0.017 0.000 2.442 57 N HA 0.297 5.051 4.740 0.023 0.000 0.265 57 N C 1.388 176.909 175.510 0.019 0.000 1.138 57 N CA 0.325 53.391 53.050 0.027 0.000 0.956 57 N CB 1.533 40.052 38.487 0.053 0.000 1.067 57 N HN -0.010 nan 8.380 nan 0.000 0.474 58 A N 4.676 127.497 122.820 0.002 0.000 1.969 58 A HA -0.127 4.207 4.320 0.023 0.000 0.218 58 A C 1.748 179.314 177.584 -0.031 0.000 1.169 58 A CA 0.923 52.954 52.037 -0.009 0.000 0.635 58 A CB -0.176 18.814 19.000 -0.016 0.000 0.810 58 A HN 0.800 nan 8.150 nan 0.000 0.445 59 N N 0.266 118.913 118.700 -0.089 0.000 2.216 59 N HA -0.095 4.659 4.740 0.023 0.000 0.183 59 N C 1.747 177.246 175.510 -0.019 0.000 1.017 59 N CA 1.538 54.436 53.050 -0.253 0.000 0.861 59 N CB -0.393 37.683 38.487 -0.686 0.000 0.986 59 N HN 0.296 nan 8.380 nan 0.000 0.428 60 V N 2.124 122.110 119.914 0.120 0.000 2.261 60 V HA -0.195 3.939 4.120 0.023 0.000 0.246 60 V C 2.636 178.812 176.094 0.137 0.000 1.047 60 V CA 1.825 64.234 62.300 0.182 0.000 1.015 60 V CB -1.071 30.788 31.823 0.059 0.000 0.642 60 V HN 0.255 nan 8.190 nan 0.000 0.446 61 A N 0.283 123.147 122.820 0.074 0.000 1.884 61 A HA -0.261 4.073 4.320 0.023 0.000 0.219 61 A C 2.441 180.079 177.584 0.090 0.000 1.197 61 A CA 2.815 54.889 52.037 0.062 0.000 0.637 61 A CB -1.079 17.943 19.000 0.036 0.000 0.827 61 A HN 0.624 nan 8.150 nan 0.000 0.450 62 A N -1.416 121.458 122.820 0.089 0.000 1.902 62 A HA -0.196 4.138 4.320 0.023 0.000 0.217 62 A C 2.050 179.736 177.584 0.170 0.000 1.181 62 A CA 2.191 54.290 52.037 0.104 0.000 0.623 62 A CB -0.906 18.130 19.000 0.060 0.000 0.818 62 A HN 0.798 nan 8.150 nan 0.000 0.443 63 H N -0.456 118.710 119.070 0.160 0.000 2.457 63 H HA 0.027 4.596 4.556 0.023 0.000 0.294 63 H C 2.049 177.506 175.328 0.214 0.000 1.064 63 H CA 1.502 57.703 56.048 0.255 0.000 1.330 63 H CB -0.369 29.679 29.762 0.476 0.000 1.395 63 H HN 0.358 nan 8.280 nan 0.000 0.541 64 G N 0.086 108.973 108.800 0.145 0.000 2.422 64 G HA2 -0.160 3.814 3.960 0.023 0.000 0.218 64 G HA3 -0.160 3.814 3.960 0.023 0.000 0.218 64 G C 1.640 176.576 174.900 0.060 0.000 1.140 64 G CA 0.882 46.028 45.100 0.076 0.000 0.775 64 G HN 0.468 nan 8.290 nan 0.000 0.545 65 I N 0.013 120.637 120.570 0.089 0.000 2.353 65 I HA -0.027 4.157 4.170 0.023 0.000 0.248 65 I C 2.594 178.812 176.117 0.169 0.000 1.119 65 I CA 0.869 62.250 61.300 0.135 0.000 1.417 65 I CB -0.124 37.974 38.000 0.164 0.000 1.078 65 I HN 0.092 nan 8.210 nan 0.000 0.421 66 K N 1.151 121.607 120.400 0.093 0.000 1.991 66 K HA -0.176 4.158 4.320 0.023 0.000 0.212 66 K C 2.153 178.785 176.600 0.052 0.000 1.049 66 K CA 1.748 58.073 56.287 0.064 0.000 0.932 66 K CB -0.105 32.385 32.500 -0.018 0.000 0.717 66 K HN 0.045 nan 8.250 nan 0.000 0.441 67 V N 1.495 121.371 119.914 -0.064 0.000 2.255 67 V HA -0.275 3.859 4.120 0.023 0.000 0.247 67 V C 2.337 178.502 176.094 0.120 0.000 1.051 67 V CA 1.757 64.066 62.300 0.014 0.000 1.018 67 V CB -0.505 31.307 31.823 -0.017 0.000 0.641 67 V HN 0.365 nan 8.190 nan 0.000 0.445 68 L N -0.265 121.039 121.223 0.134 0.000 1.997 68 L HA -0.253 4.101 4.340 0.023 0.000 0.216 68 L C 2.515 179.582 176.870 0.329 0.000 1.074 68 L CA 2.156 57.120 54.840 0.206 0.000 0.763 68 L CB -1.098 41.051 42.059 0.151 0.000 0.890 68 L HN 0.413 nan 8.230 nan 0.000 0.434 69 H N -0.696 118.569 119.070 0.324 0.000 2.489 69 H HA -0.066 4.504 4.556 0.024 0.000 0.295 69 H C 2.001 177.433 175.328 0.173 0.000 1.082 69 H CA 1.127 57.288 56.048 0.189 0.000 1.295 69 H CB -0.507 29.235 29.762 -0.033 0.000 1.380 69 H HN 0.527 nan 8.280 nan 0.000 0.548 70 G N 0.303 109.271 108.800 0.280 0.000 2.498 70 G HA2 -0.144 3.830 3.960 0.023 0.000 0.219 70 G HA3 -0.144 3.830 3.960 0.023 0.000 0.219 70 G C 1.740 176.821 174.900 0.301 0.000 1.119 70 G CA 0.092 45.333 45.100 0.235 0.000 0.766 70 G HN 0.321 nan 8.290 nan 0.000 0.552 71 L N 0.172 121.596 121.223 0.334 0.000 2.418 71 L HA 0.060 4.414 4.340 0.023 0.000 0.218 71 L C 1.946 178.952 176.870 0.226 0.000 1.125 71 L CA 0.214 55.276 54.840 0.370 0.000 0.835 71 L CB -0.166 42.212 42.059 0.532 0.000 0.953 71 L HN 0.050 nan 8.230 nan 0.000 0.454 72 D N 1.021 121.537 120.400 0.193 0.000 2.104 72 D HA -0.208 4.446 4.640 0.023 0.000 0.194 72 D C 2.168 178.463 176.300 -0.008 0.000 0.994 72 D CA 1.300 55.335 54.000 0.058 0.000 0.830 72 D CB -0.159 40.726 40.800 0.141 0.000 0.959 72 D HN 0.408 nan 8.370 nan 0.000 0.452 73 R N 0.654 121.165 120.500 0.018 0.000 2.152 73 R HA -0.037 4.317 4.340 0.023 0.000 0.232 73 R C 2.189 178.479 176.300 -0.017 0.000 1.117 73 R CA 1.639 57.696 56.100 -0.072 0.000 0.981 73 R CB -0.844 29.327 30.300 -0.215 0.000 0.870 73 R HN 0.162 nan 8.270 nan 0.000 0.451 74 G N 1.114 110.031 108.800 0.195 0.000 2.396 74 G HA2 -0.115 3.859 3.960 0.023 0.000 0.214 74 G HA3 -0.115 3.859 3.960 0.023 0.000 0.214 74 G C 1.500 176.531 174.900 0.218 0.000 1.166 74 G CA 0.594 45.946 45.100 0.420 0.000 0.793 74 G HN 0.153 nan 8.290 nan 0.000 0.533 75 V N 1.041 120.921 119.914 -0.057 0.000 2.287 75 V HA -0.209 3.925 4.120 0.023 0.000 0.248 75 V C 2.748 178.692 176.094 -0.249 0.000 1.053 75 V CA 2.205 64.237 62.300 -0.448 0.000 1.027 75 V CB -0.426 30.950 31.823 -0.744 0.000 0.646 75 V HN 0.339 nan 8.190 nan 0.000 0.447 76 K N -0.073 120.238 120.400 -0.147 0.000 2.211 76 K HA -0.047 4.287 4.320 0.023 0.000 0.203 76 K C 0.800 177.361 176.600 -0.066 0.000 1.050 76 K CA 0.825 57.053 56.287 -0.098 0.000 0.945 76 K CB -0.070 32.386 32.500 -0.073 0.000 0.732 76 K HN 0.391 nan 8.250 nan 0.000 0.451 77 N N 0.599 119.279 118.700 -0.033 0.000 2.644 77 N HA 0.167 4.921 4.740 0.023 0.000 0.313 77 N C 0.284 175.833 175.510 0.064 0.000 1.863 77 N CA -0.014 53.041 53.050 0.009 0.000 0.918 77 N CB 0.698 39.188 38.487 0.005 0.000 1.320 77 N HN 0.096 nan 8.380 nan 0.000 0.490 78 M N -0.389 119.221 119.600 0.016 0.000 2.358 78 M HA -0.091 4.403 4.480 0.023 0.000 0.264 78 M C 0.417 176.896 176.300 0.299 0.000 1.064 78 M CA 1.478 56.808 55.300 0.051 0.000 1.093 78 M CB 0.163 32.551 32.600 -0.353 0.000 1.401 78 M HN 0.105 nan 8.290 nan 0.000 0.440 79 D N -1.068 119.461 120.400 0.214 0.000 2.349 79 D HA 0.022 4.676 4.640 0.023 0.000 0.214 79 D C 0.378 176.779 176.300 0.168 0.000 1.063 79 D CA 0.378 54.520 54.000 0.237 0.000 0.847 79 D CB 0.034 40.935 40.800 0.169 0.000 0.933 79 D HN 0.251 nan 8.370 nan 0.000 0.513 80 N N 0.514 119.304 118.700 0.150 0.000 2.451 80 N HA 0.172 4.926 4.740 0.023 0.000 0.271 80 N C 1.120 176.709 175.510 0.132 0.000 1.410 80 N CA -0.141 52.976 53.050 0.112 0.000 0.884 80 N CB 0.309 38.836 38.487 0.066 0.000 1.332 80 N HN -0.022 nan 8.380 nan 0.000 0.498 81 I N 0.333 121.024 120.570 0.200 0.000 2.151 81 I HA -0.310 3.874 4.170 0.023 0.000 0.243 81 I C 2.305 178.582 176.117 0.266 0.000 1.080 81 I CA 1.636 63.102 61.300 0.277 0.000 1.339 81 I CB -0.115 38.056 38.000 0.284 0.000 1.039 81 I HN 0.235 nan 8.210 nan 0.000 0.409 82 A N 0.495 123.412 122.820 0.161 0.000 1.865 82 A HA -0.238 4.096 4.320 0.023 0.000 0.217 82 A C 2.533 180.187 177.584 0.116 0.000 1.191 82 A CA 2.223 54.335 52.037 0.125 0.000 0.623 82 A CB -1.124 17.923 19.000 0.078 0.000 0.826 82 A HN 0.453 nan 8.150 nan 0.000 0.444 83 A N -1.056 121.814 122.820 0.083 0.000 1.877 83 A HA -0.098 4.236 4.320 0.023 0.000 0.216 83 A C 2.313 179.910 177.584 0.022 0.000 1.186 83 A CA 2.392 54.459 52.037 0.050 0.000 0.620 83 A CB -1.429 17.592 19.000 0.035 0.000 0.822 83 A HN 0.463 nan 8.150 nan 0.000 0.443 84 T N -1.300 113.253 114.554 -0.000 0.000 2.720 84 T HA -0.187 4.177 4.350 0.023 0.000 0.268 84 T C 1.550 176.106 174.700 -0.241 0.000 1.037 84 T CA 1.957 63.971 62.100 -0.143 0.000 1.144 84 T CB -0.427 68.292 68.868 -0.248 0.000 0.864 84 T HN 0.568 nan 8.240 nan 0.000 0.444 85 Y N 0.774 121.070 120.300 -0.006 0.000 2.511 85 Y HA 0.442 5.007 4.550 0.025 0.000 0.279 85 Y C 2.398 178.291 175.900 -0.010 0.000 1.157 85 Y CA -0.393 57.693 58.100 -0.022 0.000 1.300 85 Y CB -0.606 37.819 38.460 -0.060 0.000 1.052 85 Y HN 0.178 nan 8.280 nan 0.000 0.529 86 A N 0.513 123.402 122.820 0.116 0.000 1.940 86 A HA -0.328 4.006 4.320 0.023 0.000 0.221 86 A C 1.722 179.345 177.584 0.065 0.000 1.190 86 A CA 2.648 54.734 52.037 0.082 0.000 0.647 86 A CB -0.827 18.208 19.000 0.057 0.000 0.821 86 A HN 0.459 nan 8.150 nan 0.000 0.457 87 D N -1.037 119.391 120.400 0.047 0.000 2.117 87 D HA -0.071 4.583 4.640 0.023 0.000 0.198 87 D C 1.733 178.075 176.300 0.069 0.000 0.982 87 D CA 0.998 55.021 54.000 0.037 0.000 0.828 87 D CB -0.172 40.634 40.800 0.010 0.000 0.967 87 D HN 0.301 nan 8.370 nan 0.000 0.464 88 L N 0.176 121.468 121.223 0.114 0.000 2.093 88 L HA -0.084 4.270 4.340 0.023 0.000 0.208 88 L C 2.224 179.253 176.870 0.264 0.000 1.085 88 L CA 1.200 56.167 54.840 0.212 0.000 0.755 88 L CB -0.679 41.523 42.059 0.238 0.000 0.904 88 L HN -0.044 nan 8.230 nan 0.000 0.435 89 S N -1.536 114.257 115.700 0.155 0.000 2.351 89 S HA -0.234 4.250 4.470 0.023 0.000 0.220 89 S C 2.005 176.619 174.600 0.023 0.000 1.035 89 S CA 2.158 60.433 58.200 0.124 0.000 1.031 89 S CB -0.375 62.887 63.200 0.102 0.000 0.928 89 S HN 0.549 nan 8.310 nan 0.000 0.433 90 T N 2.543 117.090 114.554 -0.013 0.000 2.759 90 T HA -0.087 4.277 4.350 0.023 0.000 0.269 90 T C 1.683 176.328 174.700 -0.092 0.000 1.042 90 T CA 1.413 63.464 62.100 -0.081 0.000 1.140 90 T CB -0.478 68.375 68.868 -0.025 0.000 0.864 90 T HN 0.320 nan 8.240 nan 0.000 0.455 91 L N 0.532 121.744 121.223 -0.020 0.000 1.994 91 L HA -0.093 4.261 4.340 0.023 0.000 0.208 91 L C 2.224 179.024 176.870 -0.117 0.000 1.071 91 L CA 1.996 56.798 54.840 -0.063 0.000 0.745 91 L CB -0.649 41.390 42.059 -0.032 0.000 0.892 91 L HN 0.269 nan 8.230 nan 0.000 0.431 92 H N -1.533 117.516 119.070 -0.035 0.000 2.387 92 H HA -0.118 4.452 4.556 0.023 0.000 0.299 92 H C 2.500 177.771 175.328 -0.094 0.000 1.090 92 H CA 1.619 57.695 56.048 0.046 0.000 1.332 92 H CB -0.355 29.636 29.762 0.382 0.000 1.386 92 H HN 0.438 nan 8.280 nan 0.000 0.516 93 S N 0.165 115.696 115.700 -0.282 0.000 2.336 93 S HA -0.158 4.326 4.470 0.023 0.000 0.214 93 S C 1.887 176.318 174.600 -0.281 0.000 1.032 93 S CA 1.574 59.397 58.200 -0.628 0.000 1.001 93 S CB -0.048 62.440 63.200 -1.187 0.000 0.953 93 S HN 0.540 nan 8.310 nan 0.000 0.430 94 E N 0.226 120.274 120.200 -0.254 0.000 2.230 94 E HA 0.027 4.391 4.350 0.023 0.000 0.192 94 E C 2.204 178.588 176.600 -0.361 0.000 0.987 94 E CA 0.608 56.895 56.400 -0.188 0.000 0.841 94 E CB 0.138 29.790 29.700 -0.079 0.000 0.783 94 E HN 0.485 nan 8.360 nan 0.000 0.481 95 K N 0.389 120.563 120.400 -0.376 0.000 2.240 95 K HA 0.135 4.469 4.320 0.023 0.000 0.202 95 K C 2.138 178.433 176.600 -0.509 0.000 1.053 95 K CA 0.381 56.454 56.287 -0.357 0.000 0.973 95 K CB 0.134 32.525 32.500 -0.182 0.000 0.924 95 K HN 0.088 nan 8.250 nan 0.000 0.477 96 L N 0.554 121.528 121.223 -0.415 0.000 2.209 96 L HA 0.041 4.395 4.340 0.023 0.000 0.207 96 L C 0.066 176.828 176.870 -0.180 0.000 1.094 96 L CA 0.458 55.132 54.840 -0.278 0.000 0.790 96 L CB -0.716 41.179 42.059 -0.273 0.000 0.932 96 L HN 0.346 nan 8.230 nan 0.000 0.447 97 H N -1.239 117.851 119.070 0.033 0.000 2.839 97 H HA -0.096 4.473 4.556 0.023 0.000 0.298 97 H C -0.202 175.213 175.328 0.144 0.000 1.224 97 H CA 0.151 56.260 56.048 0.102 0.000 1.144 97 H CB -2.261 27.567 29.762 0.111 0.000 1.372 97 H HN 0.087 nan 8.280 nan 0.000 0.408 98 V N 1.328 121.291 119.914 0.082 0.000 2.530 98 V HA 0.030 4.164 4.120 0.023 0.000 0.282 98 V C 1.152 177.212 176.094 -0.057 0.000 1.048 98 V CA -0.388 61.834 62.300 -0.130 0.000 0.997 98 V CB 1.714 33.361 31.823 -0.293 0.000 0.987 98 V HN 0.262 nan 8.190 nan 0.000 0.477 99 D N 8.126 128.471 120.400 -0.092 0.000 2.363 99 D HA 0.087 4.741 4.640 0.023 0.000 0.263 99 D C -1.088 174.877 176.300 -0.558 0.000 1.258 99 D CA -1.877 51.996 54.000 -0.211 0.000 0.907 99 D CB 1.523 42.289 40.800 -0.057 0.000 1.107 99 D HN 0.279 nan 8.370 nan 0.000 0.495 100 P HA -0.152 nan 4.420 nan 0.000 0.226 100 P C 0.746 177.692 177.300 -0.591 0.000 1.146 100 P CA 0.737 63.176 63.100 -1.101 0.000 0.773 100 P CB 0.349 31.530 31.700 -0.865 0.000 0.772 101 D N -0.346 119.841 120.400 -0.355 0.000 2.224 101 D HA -0.120 4.534 4.640 0.023 0.000 0.205 101 D C 1.692 177.926 176.300 -0.110 0.000 0.965 101 D CA 0.736 54.635 54.000 -0.167 0.000 0.852 101 D CB -0.335 40.402 40.800 -0.106 0.000 0.947 101 D HN -0.106 nan 8.370 nan 0.000 0.494 102 N N -0.266 118.337 118.700 -0.162 0.000 2.309 102 N HA -0.129 4.625 4.740 0.023 0.000 0.182 102 N C 1.291 176.832 175.510 0.051 0.000 1.018 102 N CA 0.513 53.531 53.050 -0.055 0.000 0.876 102 N CB -0.297 38.167 38.487 -0.038 0.000 0.972 102 N HN 0.248 nan 8.380 nan 0.000 0.434 103 F N 1.631 121.548 119.950 -0.056 0.000 2.095 103 F HA -0.112 4.429 4.527 0.024 0.000 0.298 103 F C 2.340 178.090 175.800 -0.084 0.000 1.104 103 F CA 0.821 58.769 58.000 -0.087 0.000 1.232 103 F CB -0.863 38.051 39.000 -0.143 0.000 0.987 103 F HN 0.088 nan 8.300 nan 0.000 0.475 104 K N 0.607 121.070 120.400 0.105 0.000 2.097 104 K HA -0.124 4.210 4.320 0.023 0.000 0.205 104 K C 2.076 178.673 176.600 -0.005 0.000 1.050 104 K CA 1.023 57.320 56.287 0.017 0.000 0.938 104 K CB -0.235 32.254 32.500 -0.019 0.000 0.718 104 K HN 0.246 nan 8.250 nan 0.000 0.442 105 L N 0.793 121.989 121.223 -0.046 0.000 2.046 105 L HA -0.179 4.175 4.340 0.023 0.000 0.208 105 L C 2.518 179.439 176.870 0.086 0.000 1.077 105 L CA 0.557 55.325 54.840 -0.119 0.000 0.747 105 L CB -0.536 41.302 42.059 -0.368 0.000 0.896 105 L HN 0.273 nan 8.230 nan 0.000 0.432 106 L N -0.438 120.844 121.223 0.098 0.000 2.056 106 L HA -0.142 4.212 4.340 0.023 0.000 0.207 106 L C 2.606 179.533 176.870 0.094 0.000 1.078 106 L CA 1.728 56.640 54.840 0.120 0.000 0.749 106 L CB -0.568 41.578 42.059 0.144 0.000 0.901 106 L HN 0.075 nan 8.230 nan 0.000 0.433 107 S N -0.149 115.588 115.700 0.062 0.000 2.370 107 S HA -0.194 4.290 4.470 0.023 0.000 0.226 107 S C 1.591 176.232 174.600 0.069 0.000 1.033 107 S CA 1.411 59.628 58.200 0.028 0.000 1.011 107 S CB -0.539 62.642 63.200 -0.031 0.000 0.852 107 S HN 0.529 nan 8.310 nan 0.000 0.457 108 D N 0.881 121.330 120.400 0.083 0.000 2.123 108 D HA -0.067 4.587 4.640 0.023 0.000 0.196 108 D C 2.027 178.397 176.300 0.117 0.000 0.992 108 D CA 0.820 54.889 54.000 0.114 0.000 0.833 108 D CB -0.537 40.348 40.800 0.143 0.000 0.954 108 D HN 0.370 nan 8.370 nan 0.000 0.455 109 C N 0.355 119.727 119.300 0.120 0.000 2.440 109 C HA -0.020 4.454 4.460 0.023 0.000 0.278 109 C C 2.837 177.854 174.990 0.046 0.000 1.295 109 C CA -0.128 58.931 59.018 0.068 0.000 1.738 109 C CB -0.910 26.866 27.740 0.061 0.000 1.987 109 C HN 0.340 nan 8.230 nan 0.000 0.492 110 I N 0.848 121.470 120.570 0.085 0.000 2.179 110 I HA -0.211 3.973 4.170 0.023 0.000 0.242 110 I C 2.535 178.740 176.117 0.146 0.000 1.088 110 I CA 1.746 63.116 61.300 0.117 0.000 1.357 110 I CB -0.763 37.343 38.000 0.177 0.000 1.051 110 I HN 0.328 nan 8.210 nan 0.000 0.409 111 T N 1.221 115.904 114.554 0.216 0.000 2.788 111 T HA -0.080 4.284 4.350 0.023 0.000 0.268 111 T C 1.959 176.594 174.700 -0.108 0.000 1.044 111 T CA 1.059 63.280 62.100 0.202 0.000 1.139 111 T CB -0.068 68.981 68.868 0.301 0.000 0.867 111 T HN 0.144 nan 8.240 nan 0.000 0.454 112 I N 0.914 121.444 120.570 -0.067 0.000 2.252 112 I HA -0.074 4.110 4.170 0.023 0.000 0.245 112 I C 2.483 178.491 176.117 -0.182 0.000 1.102 112 I CA 1.053 62.283 61.300 -0.117 0.000 1.385 112 I CB -1.219 36.750 38.000 -0.053 0.000 1.064 112 I HN 0.138 nan 8.210 nan 0.000 0.414 113 V N 0.648 120.472 119.914 -0.151 0.000 2.379 113 V HA -0.204 3.930 4.120 0.023 0.000 0.245 113 V C 2.486 178.434 176.094 -0.242 0.000 1.044 113 V CA 1.062 63.267 62.300 -0.158 0.000 1.036 113 V CB -0.469 31.290 31.823 -0.107 0.000 0.664 113 V HN 0.272 nan 8.190 nan 0.000 0.453 114 L N 0.931 121.968 121.223 -0.310 0.000 2.083 114 L HA -0.096 4.258 4.340 0.023 0.000 0.209 114 L C 2.444 178.955 176.870 -0.599 0.000 1.083 114 L CA 2.325 56.889 54.840 -0.459 0.000 0.752 114 L CB -0.861 40.825 42.059 -0.622 0.000 0.899 114 L HN 0.242 nan 8.230 nan 0.000 0.433 115 A N -0.685 121.651 122.820 -0.807 0.000 1.933 115 A HA -0.110 4.224 4.320 0.023 0.000 0.218 115 A C 2.392 179.763 177.584 -0.354 0.000 1.175 115 A CA 1.692 53.218 52.037 -0.852 0.000 0.628 115 A CB -1.017 17.503 19.000 -0.799 0.000 0.814 115 A HN 0.546 nan 8.150 nan 0.000 0.444 116 A N -0.730 121.932 122.820 -0.263 0.000 2.067 116 A HA 0.009 4.343 4.320 0.023 0.000 0.217 116 A C 2.010 179.513 177.584 -0.134 0.000 1.156 116 A CA 1.965 53.910 52.037 -0.154 0.000 0.683 116 A CB -0.242 18.683 19.000 -0.125 0.000 0.808 116 A HN 0.481 nan 8.150 nan 0.000 0.455 117 K N -0.349 119.944 120.400 -0.179 0.000 2.067 117 K HA 0.160 4.494 4.320 0.023 0.000 0.203 117 K C 1.690 178.220 176.600 -0.118 0.000 1.048 117 K CA 1.351 57.551 56.287 -0.144 0.000 0.954 117 K CB -0.262 32.138 32.500 -0.167 0.000 0.737 117 K HN 0.395 nan 8.250 nan 0.000 0.444 118 M N 0.288 119.810 119.600 -0.130 0.000 2.595 118 M HA 0.182 4.676 4.480 0.023 0.000 0.248 118 M C 1.137 177.446 176.300 0.016 0.000 1.119 118 M CA 0.488 55.758 55.300 -0.051 0.000 1.079 118 M CB -0.175 32.425 32.600 -0.001 0.000 1.472 118 M HN 0.375 nan 8.290 nan 0.000 0.501 119 G N 0.851 109.654 108.800 0.005 0.000 2.614 119 G HA2 -0.375 3.599 3.960 0.023 0.000 0.303 119 G HA3 -0.375 3.599 3.960 0.023 0.000 0.303 119 G C 0.224 175.188 174.900 0.108 0.000 1.270 119 G CA 0.885 46.026 45.100 0.068 0.000 0.988 119 G HN 0.532 nan 8.290 nan 0.000 0.551 120 H N 0.430 119.514 119.070 0.022 0.000 2.466 120 H HA 0.092 4.663 4.556 0.025 0.000 0.297 120 H C 2.859 178.204 175.328 0.029 0.000 1.113 120 H CA 2.703 58.766 56.048 0.026 0.000 1.273 120 H CB -0.546 29.219 29.762 0.005 0.000 1.371 120 H HN 0.795 nan 8.280 nan 0.000 0.528 121 A N 0.118 123.024 122.820 0.143 0.000 2.067 121 A HA -0.101 4.233 4.320 0.023 0.000 0.219 121 A C 1.030 178.662 177.584 0.080 0.000 1.158 121 A CA 0.236 52.317 52.037 0.074 0.000 0.661 121 A CB -0.680 18.336 19.000 0.027 0.000 0.801 121 A HN 0.355 nan 8.150 nan 0.000 0.452 122 F N 3.042 122.965 119.950 -0.045 0.000 2.659 122 F HA 0.213 4.753 4.527 0.022 0.000 0.360 122 F C 1.274 177.054 175.800 -0.033 0.000 1.218 122 F CA -0.111 57.854 58.000 -0.059 0.000 1.317 122 F CB -0.674 38.277 39.000 -0.082 0.000 1.697 122 F HN 0.184 nan 8.300 nan 0.000 0.637 123 T N -0.589 113.856 114.554 -0.183 0.000 2.701 123 T HA 0.307 4.671 4.350 0.023 0.000 0.303 123 T C 1.577 176.113 174.700 -0.274 0.000 1.030 123 T CA -0.220 61.785 62.100 -0.158 0.000 1.010 123 T CB 1.203 70.015 68.868 -0.093 0.000 1.007 123 T HN 0.412 nan 8.240 nan 0.000 0.532 124 A N -0.292 122.438 122.820 -0.149 0.000 1.972 124 A HA -0.074 4.260 4.320 0.023 0.000 0.219 124 A C 2.297 179.805 177.584 -0.128 0.000 1.169 124 A CA 1.835 53.798 52.037 -0.122 0.000 0.635 124 A CB -1.043 17.925 19.000 -0.054 0.000 0.810 124 A HN 1.024 nan 8.150 nan 0.000 0.446 125 E N -0.843 119.288 120.200 -0.115 0.000 2.158 125 E HA -0.107 4.257 4.350 0.023 0.000 0.191 125 E C 1.797 178.331 176.600 -0.109 0.000 0.982 125 E CA 1.344 57.699 56.400 -0.076 0.000 0.823 125 E CB -0.022 29.652 29.700 -0.043 0.000 0.766 125 E HN 0.558 nan 8.360 nan 0.000 0.468 126 T N 0.880 115.302 114.554 -0.220 0.000 2.770 126 T HA -0.191 4.173 4.350 0.023 0.000 0.263 126 T C 1.806 176.294 174.700 -0.353 0.000 1.039 126 T CA 1.271 63.208 62.100 -0.271 0.000 1.142 126 T CB -0.238 68.405 68.868 -0.375 0.000 0.868 126 T HN 0.247 nan 8.240 nan 0.000 0.435 127 Q N 0.751 120.113 119.800 -0.730 0.000 2.112 127 Q HA -0.148 4.206 4.340 0.023 0.000 0.206 127 Q C 2.496 178.494 176.000 -0.003 0.000 0.987 127 Q CA 1.897 57.403 55.803 -0.496 0.000 0.858 127 Q CB -0.617 27.872 28.738 -0.415 0.000 0.905 127 Q HN 0.578 nan 8.270 nan 0.000 0.420 128 G N 0.306 109.091 108.800 -0.025 0.000 2.459 128 G HA2 -0.265 3.709 3.960 0.023 0.000 0.217 128 G HA3 -0.265 3.709 3.960 0.023 0.000 0.217 128 G C 1.459 176.438 174.900 0.132 0.000 1.183 128 G CA 1.094 46.227 45.100 0.055 0.000 0.776 128 G HN 0.523 nan 8.290 nan 0.000 0.552 129 A N -0.052 122.858 122.820 0.149 0.000 1.930 129 A HA 0.153 4.487 4.320 0.023 0.000 0.217 129 A C 2.176 179.968 177.584 0.346 0.000 1.175 129 A CA 1.471 53.658 52.037 0.249 0.000 0.627 129 A CB -0.491 18.622 19.000 0.189 0.000 0.815 129 A HN 0.348 nan 8.150 nan 0.000 0.443 130 F N 0.806 120.866 119.950 0.184 0.000 2.134 130 F HA -0.161 4.379 4.527 0.022 0.000 0.299 130 F C 2.467 178.453 175.800 0.309 0.000 1.097 130 F CA 2.051 60.219 58.000 0.280 0.000 1.264 130 F CB -0.485 38.688 39.000 0.288 0.000 1.001 130 F HN 0.314 nan 8.300 nan 0.000 0.479 131 Q N -0.021 119.885 119.800 0.177 0.000 2.119 131 Q HA -0.239 4.115 4.340 0.023 0.000 0.201 131 Q C 2.292 178.317 176.000 0.042 0.000 0.972 131 Q CA 1.730 57.562 55.803 0.047 0.000 0.847 131 Q CB -0.298 28.511 28.738 0.118 0.000 0.903 131 Q HN 0.428 nan 8.270 nan 0.000 0.433 132 K N 0.380 120.867 120.400 0.145 0.000 2.063 132 K HA -0.201 4.133 4.320 0.023 0.000 0.208 132 K C 1.881 178.645 176.600 0.273 0.000 1.048 132 K CA 1.239 57.631 56.287 0.175 0.000 0.928 132 K CB -0.209 32.426 32.500 0.225 0.000 0.713 132 K HN 0.103 nan 8.250 nan 0.000 0.442 133 F N 1.604 121.696 119.950 0.236 0.000 2.102 133 F HA -0.115 4.427 4.527 0.024 0.000 0.298 133 F C 1.673 177.476 175.800 0.005 0.000 1.105 133 F CA 1.326 59.455 58.000 0.216 0.000 1.239 133 F CB -0.269 38.783 39.000 0.088 0.000 0.991 133 F HN -0.032 nan 8.300 nan 0.000 0.474 134 L N -0.072 120.952 121.223 -0.332 0.000 2.083 134 L HA -0.185 4.169 4.340 0.023 0.000 0.209 134 L C 2.765 179.437 176.870 -0.330 0.000 1.083 134 L CA 1.134 55.699 54.840 -0.458 0.000 0.752 134 L CB -1.138 40.685 42.059 -0.394 0.000 0.899 134 L HN 0.278 nan 8.230 nan 0.000 0.433 135 A N -0.500 122.204 122.820 -0.194 0.000 1.972 135 A HA -0.129 4.205 4.320 0.023 0.000 0.219 135 A C 2.279 179.767 177.584 -0.159 0.000 1.169 135 A CA 1.535 53.490 52.037 -0.136 0.000 0.635 135 A CB -0.636 18.320 19.000 -0.072 0.000 0.810 135 A HN 0.219 nan 8.150 nan 0.000 0.446 136 V N -0.512 119.306 119.914 -0.160 0.000 2.453 136 V HA -0.176 3.958 4.120 0.023 0.000 0.247 136 V C 2.507 178.447 176.094 -0.256 0.000 1.048 136 V CA 1.786 64.005 62.300 -0.134 0.000 1.049 136 V CB -0.478 31.361 31.823 0.026 0.000 0.672 136 V HN 0.376 nan 8.190 nan 0.000 0.457 137 V N -0.566 119.069 119.914 -0.464 0.000 2.379 137 V HA -0.161 3.973 4.120 0.023 0.000 0.245 137 V C 2.409 178.160 176.094 -0.572 0.000 1.044 137 V CA 1.507 63.405 62.300 -0.670 0.000 1.036 137 V CB -0.206 31.072 31.823 -0.908 0.000 0.664 137 V HN 0.387 nan 8.190 nan 0.000 0.453 138 V N -0.486 119.182 119.914 -0.410 0.000 2.295 138 V HA -0.271 3.863 4.120 0.023 0.000 0.246 138 V C 2.672 178.664 176.094 -0.171 0.000 1.049 138 V CA 2.388 64.524 62.300 -0.274 0.000 1.024 138 V CB -0.621 31.110 31.823 -0.154 0.000 0.648 138 V HN 0.573 nan 8.190 nan 0.000 0.447 139 S N -0.434 115.175 115.700 -0.151 0.000 2.359 139 S HA -0.260 4.224 4.470 0.023 0.000 0.223 139 S C 2.160 176.714 174.600 -0.076 0.000 1.039 139 S CA 1.831 59.978 58.200 -0.089 0.000 1.042 139 S CB -0.420 62.730 63.200 -0.083 0.000 0.915 139 S HN 0.653 nan 8.310 nan 0.000 0.439 140 A N 0.916 123.660 122.820 -0.128 0.000 1.933 140 A HA 0.031 4.365 4.320 0.023 0.000 0.218 140 A C 2.135 179.679 177.584 -0.066 0.000 1.175 140 A CA 1.266 53.258 52.037 -0.074 0.000 0.628 140 A CB -0.694 18.251 19.000 -0.091 0.000 0.814 140 A HN 0.561 nan 8.150 nan 0.000 0.444 141 L N -0.995 120.099 121.223 -0.215 0.000 2.275 141 L HA -0.089 4.265 4.340 0.023 0.000 0.215 141 L C 2.297 179.288 176.870 0.202 0.000 1.119 141 L CA 0.909 55.621 54.840 -0.213 0.000 0.790 141 L CB -0.258 41.301 42.059 -0.833 0.000 0.919 141 L HN 0.512 nan 8.230 nan 0.000 0.443 142 G N -0.360 108.559 108.800 0.198 0.000 3.233 142 G HA2 0.000 3.974 3.960 0.023 0.000 0.234 142 G HA3 0.000 3.974 3.960 0.023 0.000 0.234 142 G C 1.308 176.348 174.900 0.233 0.000 1.137 142 G CA -0.171 45.088 45.100 0.265 0.000 0.763 142 G HN 0.415 nan 8.290 nan 0.000 0.549 143 K N -0.243 120.247 120.400 0.149 0.000 2.305 143 K HA 0.096 4.430 4.320 0.023 0.000 0.199 143 K C 1.379 177.989 176.600 0.017 0.000 1.047 143 K CA 0.482 56.818 56.287 0.081 0.000 0.976 143 K CB 0.167 32.705 32.500 0.063 0.000 0.765 143 K HN 0.046 nan 8.250 nan 0.000 0.474 144 Q N 0.602 120.402 119.800 -0.001 0.000 2.228 144 Q HA 0.099 4.453 4.340 0.023 0.000 0.211 144 Q C -0.792 174.908 176.000 -0.500 0.000 0.890 144 Q CA 0.171 55.844 55.803 -0.217 0.000 0.953 144 Q CB -0.166 28.528 28.738 -0.073 0.000 1.053 144 Q HN 0.357 nan 8.270 nan 0.000 0.471 145 Y N 0.604 120.659 120.300 -0.408 0.000 2.365 145 Y HA 0.228 4.793 4.550 0.026 0.000 0.340 145 Y C 0.458 176.098 175.900 -0.434 0.000 1.016 145 Y CA -0.047 57.882 58.100 -0.284 0.000 1.196 145 Y CB 0.599 38.996 38.460 -0.105 0.000 1.167 145 Y HN 0.128 nan 8.280 nan 0.000 0.509 146 H N 0.000 119.141 119.070 0.119 0.000 2.539 146 H HA 0.000 4.570 4.556 0.024 0.000 0.296 146 H CA 0.000 56.098 56.048 0.083 0.000 1.023 146 H CB 0.000 29.790 29.762 0.046 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496