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 2h8f_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 0.000 175.861 176.094 -0.389 0.000 1.182 1 V CA 0.000 62.061 62.300 -0.399 0.000 1.235 1 V CB 0.000 31.459 31.823 -0.606 0.000 1.184 2 E N 5.001 124.963 120.200 -0.398 0.000 2.165 2 E HA 0.554 4.920 4.350 0.027 0.000 0.266 2 E C -1.462 174.978 176.600 -0.266 0.000 0.889 2 E CA -0.125 56.124 56.400 -0.253 0.000 0.756 2 E CB 1.258 30.894 29.700 -0.107 0.000 1.131 2 E HN 0.584 nan 8.360 nan 0.000 0.411 3 W N 2.896 124.215 121.300 0.031 0.000 2.365 3 W HA 0.304 4.980 4.660 0.026 0.000 0.316 3 W C 0.682 177.218 176.519 0.029 0.000 1.164 3 W CA -0.761 56.606 57.345 0.037 0.000 1.204 3 W CB 1.186 30.674 29.460 0.047 0.000 1.213 3 W HN 0.386 nan 8.180 nan 0.000 0.539 4 T N -1.383 113.347 114.554 0.292 0.000 2.882 4 T HA 0.100 4.466 4.350 0.027 0.000 0.287 4 T C 0.746 175.542 174.700 0.161 0.000 1.014 4 T CA -0.534 61.670 62.100 0.174 0.000 1.049 4 T CB 1.253 70.195 68.868 0.123 0.000 1.001 4 T HN 0.373 nan 8.240 nan 0.000 0.525 5 D N 0.364 120.825 120.400 0.101 0.000 2.149 5 D HA -0.083 4.573 4.640 0.027 0.000 0.198 5 D C 1.865 178.200 176.300 0.057 0.000 0.990 5 D CA 1.188 55.229 54.000 0.068 0.000 0.839 5 D CB -0.177 40.651 40.800 0.047 0.000 0.948 5 D HN 0.596 nan 8.370 nan 0.000 0.460 6 K N 1.315 121.753 120.400 0.063 0.000 2.057 6 K HA -0.118 4.218 4.320 0.027 0.000 0.207 6 K C 1.788 178.428 176.600 0.067 0.000 1.049 6 K CA 1.252 57.570 56.287 0.052 0.000 0.931 6 K CB -0.239 32.290 32.500 0.048 0.000 0.714 6 K HN 0.138 nan 8.250 nan 0.000 0.440 7 E N -0.237 120.035 120.200 0.120 0.000 2.077 7 E HA -0.152 4.214 4.350 0.027 0.000 0.193 7 E C 2.157 178.779 176.600 0.036 0.000 0.989 7 E CA 1.202 57.696 56.400 0.156 0.000 0.800 7 E CB -0.069 29.863 29.700 0.386 0.000 0.746 7 E HN 0.236 nan 8.360 nan 0.000 0.452 8 R N 0.324 120.819 120.500 -0.008 0.000 2.091 8 R HA -0.093 4.263 4.340 0.027 0.000 0.238 8 R C 2.529 178.775 176.300 -0.090 0.000 1.136 8 R CA 1.463 57.478 56.100 -0.141 0.000 0.959 8 R CB -0.157 30.087 30.300 -0.093 0.000 0.856 8 R HN 0.034 nan 8.270 nan 0.000 0.437 9 S N 0.884 116.567 115.700 -0.027 0.000 2.368 9 S HA -0.090 4.396 4.470 0.027 0.000 0.224 9 S C 1.984 176.584 174.600 0.000 0.000 1.029 9 S CA 1.046 59.240 58.200 -0.010 0.000 0.988 9 S CB -0.164 63.040 63.200 0.006 0.000 0.838 9 S HN 0.204 nan 8.310 nan 0.000 0.462 10 I N 1.567 122.142 120.570 0.010 0.000 2.179 10 I HA -0.171 4.015 4.170 0.027 0.000 0.242 10 I C 2.040 178.181 176.117 0.039 0.000 1.088 10 I CA 0.942 62.257 61.300 0.025 0.000 1.357 10 I CB -0.370 37.653 38.000 0.038 0.000 1.051 10 I HN 0.242 nan 8.210 nan 0.000 0.409 11 I N 0.123 120.699 120.570 0.010 0.000 2.163 11 I HA -0.309 3.877 4.170 0.027 0.000 0.243 11 I C 2.789 178.950 176.117 0.074 0.000 1.085 11 I CA 1.588 62.897 61.300 0.015 0.000 1.347 11 I CB -1.319 36.522 38.000 -0.265 0.000 1.044 11 I HN 0.257 nan 8.210 nan 0.000 0.408 12 S N 0.591 116.280 115.700 -0.019 0.000 2.370 12 S HA -0.261 4.225 4.470 0.027 0.000 0.226 12 S C 1.872 176.512 174.600 0.066 0.000 1.033 12 S CA 2.126 60.332 58.200 0.010 0.000 1.011 12 S CB -0.262 62.919 63.200 -0.032 0.000 0.852 12 S HN 0.463 nan 8.310 nan 0.000 0.457 13 D N 0.664 121.105 120.400 0.067 0.000 2.117 13 D HA -0.039 4.617 4.640 0.027 0.000 0.198 13 D C 1.884 178.273 176.300 0.149 0.000 0.982 13 D CA 1.275 55.350 54.000 0.125 0.000 0.828 13 D CB -0.427 40.437 40.800 0.106 0.000 0.967 13 D HN 0.538 nan 8.370 nan 0.000 0.464 14 I N -0.606 119.991 120.570 0.044 0.000 2.179 14 I HA -0.249 3.937 4.170 0.027 0.000 0.242 14 I C 1.948 177.943 176.117 -0.203 0.000 1.088 14 I CA 0.795 62.024 61.300 -0.118 0.000 1.357 14 I CB -0.259 37.592 38.000 -0.250 0.000 1.051 14 I HN -0.030 nan 8.210 nan 0.000 0.409 15 F N 0.737 120.673 119.950 -0.023 0.000 2.325 15 F HA -0.155 4.388 4.527 0.026 0.000 0.299 15 F C 2.833 178.638 175.800 0.008 0.000 1.090 15 F CA 1.287 59.280 58.000 -0.012 0.000 1.392 15 F CB -0.493 38.504 39.000 -0.005 0.000 1.053 15 F HN 0.103 nan 8.300 nan 0.000 0.521 16 S N -1.597 114.150 115.700 0.078 0.000 2.453 16 S HA -0.135 4.351 4.470 0.027 0.000 0.231 16 S C 1.339 175.806 174.600 -0.222 0.000 1.005 16 S CA 1.040 59.189 58.200 -0.084 0.000 0.949 16 S CB -0.550 62.536 63.200 -0.189 0.000 0.774 16 S HN 0.445 nan 8.310 nan 0.000 0.510 17 H N -0.095 118.975 119.070 -0.000 0.000 2.592 17 H HA 0.418 4.990 4.556 0.027 0.000 0.279 17 H C -0.010 175.267 175.328 -0.084 0.000 1.089 17 H CA -0.212 55.816 56.048 -0.033 0.000 1.150 17 H CB 0.095 29.820 29.762 -0.062 0.000 1.575 17 H HN 0.455 nan 8.280 nan 0.000 0.547 18 M N 2.118 121.693 119.600 -0.042 0.000 2.162 18 M HA 0.067 4.563 4.480 0.027 0.000 0.356 18 M C -0.231 176.008 176.300 -0.102 0.000 1.303 18 M CA -0.272 54.892 55.300 -0.227 0.000 1.116 18 M CB 0.652 32.911 32.600 -0.568 0.000 1.632 18 M HN -0.163 nan 8.290 nan 0.000 0.469 19 D N 4.212 124.554 120.400 -0.097 0.000 2.435 19 D HA 0.045 4.701 4.640 0.027 0.000 0.230 19 D C 0.015 176.309 176.300 -0.010 0.000 1.215 19 D CA 0.273 54.276 54.000 0.004 0.000 0.947 19 D CB -0.043 40.755 40.800 -0.003 0.000 1.048 19 D HN 0.662 nan 8.370 nan 0.000 0.512 20 Y N 1.293 121.564 120.300 -0.048 0.000 2.274 20 Y HA -0.123 4.444 4.550 0.027 0.000 0.290 20 Y C 1.810 177.689 175.900 -0.035 0.000 1.145 20 Y CA 0.956 58.998 58.100 -0.097 0.000 1.203 20 Y CB 0.094 38.397 38.460 -0.261 0.000 0.984 20 Y HN 0.382 nan 8.280 nan 0.000 0.533 21 D N -0.839 119.663 120.400 0.170 0.000 2.355 21 D HA -0.089 4.567 4.640 0.027 0.000 0.218 21 D C 1.421 177.757 176.300 0.059 0.000 1.004 21 D CA 0.829 54.898 54.000 0.115 0.000 0.880 21 D CB -0.095 40.769 40.800 0.106 0.000 0.911 21 D HN 0.420 nan 8.370 nan 0.000 0.528 22 D N -0.030 120.387 120.400 0.029 0.000 2.144 22 D HA -0.042 4.614 4.640 0.027 0.000 0.207 22 D C 1.989 178.271 176.300 -0.029 0.000 0.970 22 D CA 0.446 54.442 54.000 -0.007 0.000 0.853 22 D CB 0.277 41.061 40.800 -0.025 0.000 1.007 22 D HN -0.102 nan 8.370 nan 0.000 0.469 23 I N 0.678 121.210 120.570 -0.062 0.000 2.333 23 I HA 0.034 4.220 4.170 0.027 0.000 0.246 23 I C 2.483 178.572 176.117 -0.047 0.000 1.106 23 I CA 1.120 62.364 61.300 -0.094 0.000 1.411 23 I CB -1.535 36.355 38.000 -0.183 0.000 1.082 23 I HN 0.134 nan 8.210 nan 0.000 0.420 24 G N 2.667 111.459 108.800 -0.012 0.000 2.586 24 G HA2 -0.229 3.747 3.960 0.027 0.000 0.218 24 G HA3 -0.229 3.747 3.960 0.027 0.000 0.218 24 G C -0.501 174.424 174.900 0.041 0.000 1.216 24 G CA 0.924 46.047 45.100 0.038 0.000 0.786 24 G HN 0.284 nan 8.290 nan 0.000 0.583 25 P HA -0.019 nan 4.420 nan 0.000 0.216 25 P C 1.773 179.074 177.300 0.002 0.000 1.150 25 P CA 1.475 64.593 63.100 0.030 0.000 0.837 25 P CB -0.009 31.709 31.700 0.030 0.000 0.786 26 K N -0.761 119.633 120.400 -0.011 0.000 2.097 26 K HA -0.011 4.325 4.320 0.027 0.000 0.205 26 K C 2.117 178.701 176.600 -0.027 0.000 1.050 26 K CA 1.321 57.591 56.287 -0.028 0.000 0.938 26 K CB -0.495 31.979 32.500 -0.043 0.000 0.718 26 K HN 0.027 nan 8.250 nan 0.000 0.442 27 A N 1.043 123.855 122.820 -0.013 0.000 1.897 27 A HA -0.113 4.223 4.320 0.027 0.000 0.215 27 A C 2.023 179.615 177.584 0.013 0.000 1.181 27 A CA 0.948 52.987 52.037 0.004 0.000 0.620 27 A CB -0.400 18.616 19.000 0.026 0.000 0.821 27 A HN 0.202 nan 8.150 nan 0.000 0.443 28 L N -0.022 121.210 121.223 0.016 0.000 2.056 28 L HA -0.061 4.295 4.340 0.027 0.000 0.207 28 L C 2.514 179.344 176.870 -0.067 0.000 1.078 28 L CA 2.434 57.271 54.840 -0.005 0.000 0.749 28 L CB -0.681 41.383 42.059 0.007 0.000 0.901 28 L HN 0.289 nan 8.230 nan 0.000 0.433 29 S N -0.456 115.207 115.700 -0.061 0.000 2.370 29 S HA -0.247 4.239 4.470 0.027 0.000 0.226 29 S C 2.095 176.644 174.600 -0.085 0.000 1.033 29 S CA 1.648 59.801 58.200 -0.079 0.000 1.011 29 S CB -0.412 62.755 63.200 -0.054 0.000 0.852 29 S HN 0.465 nan 8.310 nan 0.000 0.457 30 R N 0.138 120.597 120.500 -0.068 0.000 2.092 30 R HA -0.062 4.295 4.340 0.027 0.000 0.231 30 R C 2.620 178.858 176.300 -0.102 0.000 1.119 30 R CA 1.367 57.416 56.100 -0.085 0.000 0.970 30 R CB -0.721 29.540 30.300 -0.064 0.000 0.864 30 R HN 0.474 nan 8.270 nan 0.000 0.440 31 C N 0.518 119.791 119.300 -0.046 0.000 2.429 31 C HA -0.008 4.468 4.460 0.027 0.000 0.277 31 C C 2.431 177.364 174.990 -0.095 0.000 1.262 31 C CA 0.689 59.710 59.018 0.004 0.000 1.733 31 C CB -0.991 26.788 27.740 0.065 0.000 2.010 31 C HN 0.583 nan 8.230 nan 0.000 0.483 32 L N 0.127 121.272 121.223 -0.129 0.000 2.201 32 L HA -0.064 4.292 4.340 0.027 0.000 0.212 32 L C 2.295 179.051 176.870 -0.190 0.000 1.105 32 L CA 1.191 55.929 54.840 -0.170 0.000 0.775 32 L CB -0.437 41.508 42.059 -0.190 0.000 0.913 32 L HN 0.398 nan 8.230 nan 0.000 0.440 33 I N -1.292 119.170 120.570 -0.180 0.000 2.296 33 I HA -0.170 4.017 4.170 0.027 0.000 0.242 33 I C 2.311 178.277 176.117 -0.251 0.000 1.087 33 I CA 0.690 61.883 61.300 -0.180 0.000 1.393 33 I CB -0.136 37.780 38.000 -0.141 0.000 1.093 33 I HN -0.081 nan 8.210 nan 0.000 0.421 34 V N -0.335 119.368 119.914 -0.352 0.000 2.548 34 V HA -0.195 3.941 4.120 0.027 0.000 0.249 34 V C 0.159 175.776 176.094 -0.795 0.000 1.055 34 V CA 1.396 63.335 62.300 -0.602 0.000 1.065 34 V CB -0.606 30.749 31.823 -0.781 0.000 0.681 34 V HN 0.348 nan 8.190 nan 0.000 0.462 35 Y N -1.276 118.743 120.300 -0.470 0.000 2.584 35 Y HA 0.397 4.956 4.550 0.015 0.000 0.358 35 Y C -2.136 173.089 175.900 -1.126 0.000 1.028 35 Y CA -2.876 54.589 58.100 -1.059 0.000 1.148 35 Y CB 0.526 38.414 38.460 -0.953 0.000 1.126 35 Y HN 0.196 nan 8.280 nan 0.000 0.658 36 P HA -0.117 nan 4.420 nan 0.000 0.230 36 P C 1.139 178.327 177.300 -0.186 0.000 1.158 36 P CA 1.193 64.117 63.100 -0.293 0.000 0.769 36 P CB -0.084 31.535 31.700 -0.134 0.000 0.807 37 W N -0.180 121.144 121.300 0.040 0.000 2.468 37 W HA -0.112 4.556 4.660 0.013 0.000 0.262 37 W C 1.440 177.980 176.519 0.035 0.000 1.241 37 W CA 1.402 58.756 57.345 0.015 0.000 1.232 37 W CB -2.500 26.968 29.460 0.013 0.000 1.124 37 W HN -0.074 nan 8.180 nan 0.000 0.597 38 T N -1.559 112.864 114.554 -0.218 0.000 3.007 38 T HA -0.187 4.179 4.350 0.027 0.000 0.270 38 T C 1.482 176.279 174.700 0.162 0.000 1.107 38 T CA 1.426 63.546 62.100 0.032 0.000 1.118 38 T CB -0.614 68.245 68.868 -0.015 0.000 0.889 38 T HN 0.467 nan 8.240 nan 0.000 0.506 39 Q N 0.434 120.272 119.800 0.064 0.000 2.508 39 Q HA 0.022 4.378 4.340 0.027 0.000 0.214 39 Q C 2.310 178.317 176.000 0.011 0.000 0.979 39 Q CA 0.394 56.255 55.803 0.096 0.000 0.911 39 Q CB -0.323 28.379 28.738 -0.060 0.000 0.969 39 Q HN 0.563 nan 8.270 nan 0.000 0.504 40 R N 0.276 120.723 120.500 -0.088 0.000 2.185 40 R HA -0.177 4.179 4.340 0.027 0.000 0.247 40 R C 0.765 176.713 176.300 -0.586 0.000 1.159 40 R CA 1.155 57.061 56.100 -0.325 0.000 0.988 40 R CB 0.101 30.139 30.300 -0.436 0.000 0.871 40 R HN 0.417 nan 8.270 nan 0.000 0.458 41 H N -2.010 116.866 119.070 -0.322 0.000 2.487 41 H HA 0.100 4.671 4.556 0.026 0.000 0.290 41 H C -0.456 174.214 175.328 -1.096 0.000 1.081 41 H CA 0.165 55.812 56.048 -0.668 0.000 1.116 41 H CB 0.483 29.742 29.762 -0.838 0.000 1.560 41 H HN 0.140 nan 8.280 nan 0.000 0.548 42 F N -0.119 119.645 119.950 -0.310 0.000 2.856 42 F HA 0.064 4.606 4.527 0.025 0.000 0.333 42 F C 1.849 177.513 175.800 -0.227 0.000 1.200 42 F CA -0.220 57.388 58.000 -0.655 0.000 1.128 42 F CB 0.352 38.837 39.000 -0.857 0.000 1.172 42 F HN -0.012 nan 8.300 nan 0.000 0.511 43 S N -0.267 115.466 115.700 0.056 0.000 2.345 43 S HA -0.084 4.402 4.470 0.027 0.000 0.220 43 S C 2.325 177.045 174.600 0.200 0.000 1.031 43 S CA 1.261 59.528 58.200 0.111 0.000 0.996 43 S CB -1.139 62.101 63.200 0.066 0.000 0.882 43 S HN 0.373 nan 8.310 nan 0.000 0.445 44 G N 0.116 109.053 108.800 0.229 0.000 2.615 44 G HA2 -0.032 3.944 3.960 0.027 0.000 0.213 44 G HA3 -0.032 3.944 3.960 0.027 0.000 0.213 44 G C 0.687 175.795 174.900 0.347 0.000 1.135 44 G CA 0.123 45.372 45.100 0.248 0.000 0.772 44 G HN 0.442 nan 8.290 nan 0.000 0.542 45 F N 1.106 121.122 119.950 0.110 0.000 2.494 45 F HA 0.255 4.800 4.527 0.029 0.000 0.298 45 F C 1.802 177.647 175.800 0.076 0.000 1.106 45 F CA 0.462 58.524 58.000 0.102 0.000 1.452 45 F CB -0.310 38.766 39.000 0.127 0.000 1.085 45 F HN 0.362 nan 8.300 nan 0.000 0.569 46 G N -0.380 108.564 108.800 0.240 0.000 2.353 46 G HA2 -0.144 3.832 3.960 0.027 0.000 0.615 46 G HA3 -0.144 3.832 3.960 0.027 0.000 0.615 46 G C -1.080 173.923 174.900 0.172 0.000 1.280 46 G CA -1.036 44.160 45.100 0.158 0.000 1.000 46 G HN 0.054 nan 8.290 nan 0.000 0.516 47 N N 0.476 119.267 118.700 0.151 0.000 2.406 47 N HA 0.300 5.056 4.740 0.027 0.000 0.265 47 N C 1.063 176.689 175.510 0.194 0.000 1.203 47 N CA -0.151 53.021 53.050 0.202 0.000 0.945 47 N CB 0.172 38.748 38.487 0.149 0.000 1.165 47 N HN 0.503 nan 8.380 nan 0.000 0.485 48 L N 3.714 125.048 121.223 0.184 0.000 2.928 48 L HA 0.231 4.587 4.340 0.027 0.000 0.246 48 L C -0.411 176.434 176.870 -0.042 0.000 1.239 48 L CA -0.346 54.513 54.840 0.031 0.000 1.035 48 L CB -0.328 41.699 42.059 -0.053 0.000 1.360 48 L HN 0.378 nan 8.230 nan 0.000 0.529 49 Y N 1.641 121.951 120.300 0.016 0.000 2.691 49 Y HA 0.422 4.989 4.550 0.028 0.000 0.338 49 Y C 0.409 176.312 175.900 0.006 0.000 1.148 49 Y CA -0.641 57.466 58.100 0.011 0.000 1.430 49 Y CB -0.173 38.296 38.460 0.015 0.000 1.303 49 Y HN 0.242 nan 8.280 nan 0.000 0.499 50 N N -0.036 118.715 118.700 0.085 0.000 6.234 50 N HA 0.033 4.789 4.740 0.027 0.000 0.139 50 N C -0.218 175.295 175.510 0.005 0.000 0.983 50 N CA 0.373 53.450 53.050 0.045 0.000 1.045 50 N CB 0.229 38.749 38.487 0.056 0.000 1.500 50 N HN 0.458 nan 8.380 nan 0.000 0.844 51 A N 2.403 125.217 122.820 -0.009 0.000 1.872 51 A HA -0.070 4.266 4.320 0.027 0.000 0.214 51 A C 1.599 179.171 177.584 -0.019 0.000 1.187 51 A CA 1.299 53.320 52.037 -0.027 0.000 0.614 51 A CB -0.374 18.605 19.000 -0.034 0.000 0.826 51 A HN 0.779 nan 8.150 nan 0.000 0.442 52 E N 0.207 120.403 120.200 -0.007 0.000 2.114 52 E HA -0.245 4.121 4.350 0.027 0.000 0.199 52 E C 2.290 178.895 176.600 0.008 0.000 1.008 52 E CA 1.431 57.831 56.400 -0.000 0.000 0.810 52 E CB -0.656 29.046 29.700 0.004 0.000 0.739 52 E HN 0.578 nan 8.360 nan 0.000 0.456 53 A N 0.697 123.528 122.820 0.018 0.000 1.978 53 A HA -0.154 4.182 4.320 0.027 0.000 0.220 53 A C 2.302 179.900 177.584 0.024 0.000 1.170 53 A CA 1.165 53.220 52.037 0.031 0.000 0.636 53 A CB -0.475 18.557 19.000 0.054 0.000 0.810 53 A HN 0.187 nan 8.150 nan 0.000 0.448 54 I N -0.698 119.873 120.570 0.002 0.000 2.339 54 I HA -0.106 4.080 4.170 0.027 0.000 0.245 54 I C 2.038 178.145 176.117 -0.016 0.000 1.096 54 I CA 0.879 62.169 61.300 -0.017 0.000 1.408 54 I CB -0.142 37.826 38.000 -0.054 0.000 1.092 54 I HN 0.239 nan 8.210 nan 0.000 0.423 55 I N 0.681 121.240 120.570 -0.018 0.000 2.756 55 I HA -0.131 4.055 4.170 0.027 0.000 0.262 55 I C 2.283 178.399 176.117 -0.001 0.000 1.225 55 I CA 1.114 62.405 61.300 -0.016 0.000 1.472 55 I CB -0.669 37.319 38.000 -0.020 0.000 1.094 55 I HN 0.253 nan 8.210 nan 0.000 0.454 56 G N 0.471 109.275 108.800 0.006 0.000 2.813 56 G HA2 -0.120 3.856 3.960 0.027 0.000 0.209 56 G HA3 -0.120 3.856 3.960 0.027 0.000 0.209 56 G C 0.656 175.569 174.900 0.022 0.000 1.150 56 G CA -0.130 44.978 45.100 0.014 0.000 0.785 56 G HN 0.253 nan 8.290 nan 0.000 0.535 57 N N 0.768 119.485 118.700 0.030 0.000 2.426 57 N HA 0.378 5.134 4.740 0.027 0.000 0.257 57 N C 1.048 176.591 175.510 0.054 0.000 1.002 57 N CA 0.098 53.178 53.050 0.049 0.000 0.942 57 N CB 1.671 40.200 38.487 0.070 0.000 1.112 57 N HN -0.033 nan 8.380 nan 0.000 0.499 58 A N 4.217 127.059 122.820 0.037 0.000 2.123 58 A HA -0.026 4.311 4.320 0.027 0.000 0.214 58 A C 1.651 179.255 177.584 0.033 0.000 1.152 58 A CA 0.401 52.457 52.037 0.031 0.000 0.728 58 A CB -0.058 18.951 19.000 0.016 0.000 0.814 58 A HN 0.717 nan 8.150 nan 0.000 0.464 59 N N 0.664 119.367 118.700 0.005 0.000 2.120 59 N HA -0.135 4.621 4.740 0.027 0.000 0.188 59 N C 1.734 177.387 175.510 0.238 0.000 1.024 59 N CA 1.702 54.703 53.050 -0.082 0.000 0.852 59 N CB -0.546 37.678 38.487 -0.437 0.000 1.003 59 N HN 0.273 nan 8.380 nan 0.000 0.424 60 V N 1.891 121.980 119.914 0.291 0.000 2.295 60 V HA -0.196 3.940 4.120 0.027 0.000 0.246 60 V C 2.554 178.739 176.094 0.152 0.000 1.049 60 V CA 1.813 64.226 62.300 0.190 0.000 1.024 60 V CB -1.052 30.778 31.823 0.012 0.000 0.648 60 V HN 0.294 nan 8.190 nan 0.000 0.447 61 A N 0.077 122.963 122.820 0.110 0.000 1.908 61 A HA -0.150 4.186 4.320 0.027 0.000 0.218 61 A C 2.418 180.081 177.584 0.130 0.000 1.181 61 A CA 2.258 54.351 52.037 0.094 0.000 0.627 61 A CB -0.817 18.221 19.000 0.064 0.000 0.818 61 A HN 0.587 nan 8.150 nan 0.000 0.445 62 A N -1.391 121.516 122.820 0.145 0.000 1.930 62 A HA -0.147 4.189 4.320 0.027 0.000 0.217 62 A C 2.009 179.721 177.584 0.214 0.000 1.175 62 A CA 1.993 54.120 52.037 0.151 0.000 0.627 62 A CB -0.812 18.255 19.000 0.112 0.000 0.815 62 A HN 0.731 nan 8.150 nan 0.000 0.443 63 H N -0.476 118.727 119.070 0.222 0.000 2.389 63 H HA 0.007 4.579 4.556 0.026 0.000 0.299 63 H C 2.157 177.614 175.328 0.215 0.000 1.081 63 H CA 1.636 57.857 56.048 0.288 0.000 1.345 63 H CB -0.314 29.724 29.762 0.461 0.000 1.393 63 H HN 0.379 nan 8.280 nan 0.000 0.520 64 G N 0.117 109.043 108.800 0.210 0.000 2.408 64 G HA2 -0.194 3.782 3.960 0.027 0.000 0.217 64 G HA3 -0.194 3.782 3.960 0.027 0.000 0.217 64 G C 1.686 176.655 174.900 0.115 0.000 1.150 64 G CA 0.959 46.139 45.100 0.134 0.000 0.776 64 G HN 0.442 nan 8.290 nan 0.000 0.542 65 I N 0.536 121.187 120.570 0.134 0.000 2.252 65 I HA -0.104 4.082 4.170 0.027 0.000 0.245 65 I C 2.636 178.887 176.117 0.222 0.000 1.102 65 I CA 1.441 62.849 61.300 0.180 0.000 1.385 65 I CB -0.146 37.967 38.000 0.188 0.000 1.064 65 I HN 0.177 nan 8.210 nan 0.000 0.414 66 K N 1.259 121.743 120.400 0.140 0.000 2.026 66 K HA -0.152 4.184 4.320 0.027 0.000 0.208 66 K C 2.051 178.710 176.600 0.099 0.000 1.048 66 K CA 1.530 57.883 56.287 0.110 0.000 0.929 66 K CB -0.065 32.438 32.500 0.006 0.000 0.713 66 K HN 0.082 nan 8.250 nan 0.000 0.439 67 V N 1.434 121.353 119.914 0.008 0.000 2.427 67 V HA -0.204 3.932 4.120 0.027 0.000 0.248 67 V C 2.271 178.460 176.094 0.159 0.000 1.051 67 V CA 1.365 63.706 62.300 0.070 0.000 1.048 67 V CB -0.376 31.486 31.823 0.064 0.000 0.666 67 V HN 0.356 nan 8.190 nan 0.000 0.456 68 L N -0.552 120.780 121.223 0.182 0.000 2.131 68 L HA -0.166 4.190 4.340 0.027 0.000 0.210 68 L C 2.372 179.463 176.870 0.368 0.000 1.092 68 L CA 1.971 56.952 54.840 0.235 0.000 0.759 68 L CB -0.781 41.373 42.059 0.159 0.000 0.903 68 L HN 0.387 nan 8.230 nan 0.000 0.435 69 H N -1.241 118.039 119.070 0.349 0.000 2.529 69 H HA 0.125 4.698 4.556 0.027 0.000 0.277 69 H C 2.003 177.435 175.328 0.172 0.000 0.999 69 H CA 0.801 56.995 56.048 0.244 0.000 1.256 69 H CB -0.129 29.630 29.762 -0.004 0.000 1.402 69 H HN 0.463 nan 8.280 nan 0.000 0.566 70 G N 0.789 109.755 108.800 0.277 0.000 2.501 70 G HA2 -0.178 3.798 3.960 0.027 0.000 0.220 70 G HA3 -0.178 3.798 3.960 0.027 0.000 0.220 70 G C 1.722 176.798 174.900 0.293 0.000 1.114 70 G CA 0.193 45.430 45.100 0.228 0.000 0.757 70 G HN 0.304 nan 8.290 nan 0.000 0.559 71 L N 0.219 121.626 121.223 0.306 0.000 2.313 71 L HA 0.033 4.389 4.340 0.027 0.000 0.214 71 L C 2.130 179.110 176.870 0.183 0.000 1.119 71 L CA 0.412 55.437 54.840 0.308 0.000 0.809 71 L CB -0.228 42.062 42.059 0.384 0.000 0.933 71 L HN 0.038 nan 8.230 nan 0.000 0.449 72 D N 0.866 121.354 120.400 0.146 0.000 2.123 72 D HA -0.203 4.453 4.640 0.027 0.000 0.196 72 D C 2.191 178.489 176.300 -0.004 0.000 0.992 72 D CA 1.277 55.295 54.000 0.031 0.000 0.833 72 D CB -0.180 40.685 40.800 0.109 0.000 0.954 72 D HN 0.434 nan 8.370 nan 0.000 0.455 73 R N 0.558 121.057 120.500 -0.001 0.000 2.152 73 R HA -0.019 4.337 4.340 0.027 0.000 0.232 73 R C 2.178 178.466 176.300 -0.020 0.000 1.117 73 R CA 1.576 57.624 56.100 -0.087 0.000 0.981 73 R CB -0.819 29.335 30.300 -0.244 0.000 0.870 73 R HN 0.149 nan 8.270 nan 0.000 0.451 74 G N 0.955 109.869 108.800 0.190 0.000 2.430 74 G HA2 -0.079 3.897 3.960 0.027 0.000 0.216 74 G HA3 -0.079 3.897 3.960 0.027 0.000 0.216 74 G C 1.456 176.503 174.900 0.244 0.000 1.146 74 G CA 0.395 45.709 45.100 0.356 0.000 0.793 74 G HN 0.156 nan 8.290 nan 0.000 0.537 75 V N 0.697 120.627 119.914 0.028 0.000 2.407 75 V HA -0.116 4.020 4.120 0.027 0.000 0.248 75 V C 2.553 178.555 176.094 -0.155 0.000 1.055 75 V CA 2.081 64.215 62.300 -0.277 0.000 1.049 75 V CB -0.274 31.221 31.823 -0.546 0.000 0.662 75 V HN 0.397 nan 8.190 nan 0.000 0.455 76 K N 0.012 120.360 120.400 -0.086 0.000 2.418 76 K HA 0.016 4.352 4.320 0.027 0.000 0.195 76 K C 0.624 177.202 176.600 -0.037 0.000 1.035 76 K CA 0.592 56.841 56.287 -0.064 0.000 1.003 76 K CB 0.096 32.563 32.500 -0.055 0.000 0.793 76 K HN 0.480 nan 8.250 nan 0.000 0.494 77 N N 0.991 119.688 118.700 -0.005 0.000 2.644 77 N HA 0.110 4.866 4.740 0.027 0.000 0.313 77 N C 0.293 175.851 175.510 0.081 0.000 1.863 77 N CA -0.084 52.982 53.050 0.026 0.000 0.918 77 N CB 0.800 39.299 38.487 0.020 0.000 1.320 77 N HN 0.132 nan 8.380 nan 0.000 0.490 78 M N -0.462 119.161 119.600 0.039 0.000 2.374 78 M HA -0.058 4.438 4.480 0.027 0.000 0.264 78 M C 0.256 176.748 176.300 0.320 0.000 1.067 78 M CA 1.371 56.713 55.300 0.071 0.000 1.103 78 M CB -0.025 32.368 32.600 -0.344 0.000 1.402 78 M HN 0.035 nan 8.290 nan 0.000 0.444 79 D N -0.156 120.378 120.400 0.223 0.000 2.368 79 D HA 0.061 4.717 4.640 0.027 0.000 0.218 79 D C 0.215 176.611 176.300 0.161 0.000 1.112 79 D CA 0.369 54.516 54.000 0.244 0.000 0.834 79 D CB -0.042 40.869 40.800 0.184 0.000 0.953 79 D HN 0.234 nan 8.370 nan 0.000 0.505 80 N N 0.446 119.233 118.700 0.144 0.000 2.588 80 N HA 0.185 4.941 4.740 0.027 0.000 0.298 80 N C 0.877 176.457 175.510 0.117 0.000 1.718 80 N CA -0.051 53.059 53.050 0.101 0.000 0.888 80 N CB 0.173 38.697 38.487 0.062 0.000 1.389 80 N HN -0.072 nan 8.380 nan 0.000 0.491 81 I N -0.101 120.569 120.570 0.166 0.000 2.286 81 I HA -0.122 4.064 4.170 0.027 0.000 0.245 81 I C 2.304 178.547 176.117 0.209 0.000 1.104 81 I CA 1.067 62.500 61.300 0.223 0.000 1.397 81 I CB -0.126 37.998 38.000 0.208 0.000 1.072 81 I HN 0.299 nan 8.210 nan 0.000 0.417 82 A N 0.932 123.822 122.820 0.116 0.000 1.873 82 A HA -0.276 4.060 4.320 0.027 0.000 0.218 82 A C 2.525 180.168 177.584 0.098 0.000 1.193 82 A CA 2.349 54.439 52.037 0.087 0.000 0.629 82 A CB -1.068 17.961 19.000 0.049 0.000 0.826 82 A HN 0.442 nan 8.150 nan 0.000 0.447 83 A N -1.479 121.385 122.820 0.073 0.000 1.930 83 A HA -0.054 4.282 4.320 0.027 0.000 0.217 83 A C 2.267 179.865 177.584 0.023 0.000 1.175 83 A CA 2.219 54.283 52.037 0.046 0.000 0.627 83 A CB -1.274 17.745 19.000 0.031 0.000 0.815 83 A HN 0.452 nan 8.150 nan 0.000 0.443 84 T N -1.373 113.187 114.554 0.010 0.000 2.803 84 T HA -0.154 4.212 4.350 0.027 0.000 0.269 84 T C 1.161 175.724 174.700 -0.227 0.000 1.052 84 T CA 1.650 63.681 62.100 -0.115 0.000 1.136 84 T CB -0.387 68.383 68.868 -0.164 0.000 0.864 84 T HN 0.599 nan 8.240 nan 0.000 0.467 85 Y N 0.335 120.616 120.300 -0.033 0.000 2.468 85 Y HA 0.514 5.081 4.550 0.028 0.000 0.268 85 Y C 2.089 177.967 175.900 -0.037 0.000 1.177 85 Y CA -0.515 57.554 58.100 -0.052 0.000 1.265 85 Y CB -0.312 38.088 38.460 -0.100 0.000 1.103 85 Y HN 0.167 nan 8.280 nan 0.000 0.522 86 A N -0.025 122.840 122.820 0.076 0.000 1.902 86 A HA -0.206 4.130 4.320 0.027 0.000 0.217 86 A C 1.778 179.386 177.584 0.040 0.000 1.181 86 A CA 2.241 54.312 52.037 0.057 0.000 0.623 86 A CB -0.443 18.581 19.000 0.040 0.000 0.818 86 A HN 0.315 nan 8.150 nan 0.000 0.443 87 D N -0.338 120.073 120.400 0.019 0.000 2.144 87 D HA -0.061 4.595 4.640 0.027 0.000 0.200 87 D C 1.839 178.163 176.300 0.040 0.000 0.978 87 D CA 0.785 54.792 54.000 0.013 0.000 0.833 87 D CB -0.197 40.598 40.800 -0.009 0.000 0.961 87 D HN 0.404 nan 8.370 nan 0.000 0.470 88 L N -0.093 121.173 121.223 0.071 0.000 2.141 88 L HA -0.133 4.223 4.340 0.027 0.000 0.209 88 L C 2.378 179.385 176.870 0.227 0.000 1.094 88 L CA 0.760 55.699 54.840 0.164 0.000 0.763 88 L CB -0.255 41.919 42.059 0.191 0.000 0.908 88 L HN 0.031 nan 8.230 nan 0.000 0.437 89 S N -0.924 114.852 115.700 0.126 0.000 2.355 89 S HA -0.193 4.293 4.470 0.027 0.000 0.222 89 S C 2.007 176.622 174.600 0.025 0.000 1.031 89 S CA 2.022 60.292 58.200 0.118 0.000 0.993 89 S CB -0.170 63.088 63.200 0.096 0.000 0.859 89 S HN 0.402 nan 8.310 nan 0.000 0.453 90 T N 2.605 117.148 114.554 -0.019 0.000 2.759 90 T HA -0.069 4.298 4.350 0.027 0.000 0.269 90 T C 1.687 176.323 174.700 -0.106 0.000 1.042 90 T CA 1.456 63.500 62.100 -0.094 0.000 1.140 90 T CB -0.490 68.353 68.868 -0.041 0.000 0.864 90 T HN 0.352 nan 8.240 nan 0.000 0.455 91 L N 0.383 121.583 121.223 -0.038 0.000 2.017 91 L HA -0.082 4.274 4.340 0.027 0.000 0.208 91 L C 2.198 178.981 176.870 -0.144 0.000 1.073 91 L CA 1.962 56.751 54.840 -0.085 0.000 0.745 91 L CB -0.516 41.502 42.059 -0.069 0.000 0.894 91 L HN 0.271 nan 8.230 nan 0.000 0.432 92 H N -1.799 117.238 119.070 -0.056 0.000 2.423 92 H HA -0.071 4.501 4.556 0.027 0.000 0.297 92 H C 2.483 177.728 175.328 -0.137 0.000 1.075 92 H CA 1.421 57.483 56.048 0.022 0.000 1.342 92 H CB -0.029 29.944 29.762 0.351 0.000 1.395 92 H HN 0.429 nan 8.280 nan 0.000 0.530 93 S N 0.025 115.522 115.700 -0.339 0.000 2.345 93 S HA -0.109 4.377 4.470 0.027 0.000 0.219 93 S C 1.814 176.186 174.600 -0.379 0.000 1.031 93 S CA 1.296 59.077 58.200 -0.698 0.000 0.984 93 S CB 0.088 62.549 63.200 -1.232 0.000 0.874 93 S HN 0.477 nan 8.310 nan 0.000 0.451 94 E N -0.447 119.560 120.200 -0.323 0.000 2.364 94 E HA 0.163 4.529 4.350 0.027 0.000 0.196 94 E C 2.085 178.478 176.600 -0.344 0.000 0.990 94 E CA 0.186 56.454 56.400 -0.219 0.000 0.886 94 E CB 0.294 29.928 29.700 -0.110 0.000 0.866 94 E HN 0.270 nan 8.360 nan 0.000 0.493 95 K N 0.088 120.254 120.400 -0.390 0.000 2.190 95 K HA 0.155 4.491 4.320 0.027 0.000 0.202 95 K C 1.858 178.153 176.600 -0.508 0.000 1.045 95 K CA 0.482 56.554 56.287 -0.359 0.000 0.976 95 K CB 0.378 32.764 32.500 -0.190 0.000 0.849 95 K HN 0.111 nan 8.250 nan 0.000 0.468 96 L N 0.011 120.959 121.223 -0.459 0.000 2.513 96 L HA 0.107 4.463 4.340 0.027 0.000 0.222 96 L C -0.188 176.586 176.870 -0.159 0.000 1.096 96 L CA 0.102 54.770 54.840 -0.285 0.000 0.857 96 L CB -0.289 41.594 42.059 -0.294 0.000 1.026 96 L HN 0.295 nan 8.230 nan 0.000 0.469 97 H N -0.992 118.098 119.070 0.035 0.000 2.770 97 H HA -0.106 4.465 4.556 0.026 0.000 0.309 97 H C -0.137 175.294 175.328 0.171 0.000 1.206 97 H CA 0.105 56.222 56.048 0.115 0.000 1.147 97 H CB -2.139 27.695 29.762 0.120 0.000 1.422 97 H HN 0.074 nan 8.280 nan 0.000 0.420 98 V N 1.583 121.532 119.914 0.059 0.000 2.488 98 V HA 0.009 4.145 4.120 0.027 0.000 0.277 98 V C 1.112 177.196 176.094 -0.016 0.000 1.046 98 V CA -0.303 61.900 62.300 -0.163 0.000 0.986 98 V CB 1.670 33.354 31.823 -0.233 0.000 0.989 98 V HN 0.289 nan 8.190 nan 0.000 0.475 99 D N 7.685 128.069 120.400 -0.027 0.000 2.401 99 D HA 0.106 4.762 4.640 0.027 0.000 0.254 99 D C -1.599 174.402 176.300 -0.497 0.000 1.192 99 D CA -1.772 52.140 54.000 -0.147 0.000 0.885 99 D CB 1.844 42.622 40.800 -0.037 0.000 1.147 99 D HN 0.235 nan 8.370 nan 0.000 0.478 100 P HA -0.062 nan 4.420 nan 0.000 0.226 100 P C 0.804 177.774 177.300 -0.551 0.000 1.153 100 P CA 0.556 63.064 63.100 -0.987 0.000 0.777 100 P CB 0.278 31.540 31.700 -0.732 0.000 0.794 101 D N -0.092 120.107 120.400 -0.335 0.000 2.182 101 D HA -0.181 4.475 4.640 0.027 0.000 0.201 101 D C 1.482 177.694 176.300 -0.147 0.000 0.986 101 D CA 1.216 55.106 54.000 -0.183 0.000 0.847 101 D CB -0.655 40.067 40.800 -0.130 0.000 0.942 101 D HN 0.163 nan 8.370 nan 0.000 0.467 102 N N -1.232 117.349 118.700 -0.197 0.000 2.289 102 N HA -0.130 4.626 4.740 0.027 0.000 0.184 102 N C 1.031 176.504 175.510 -0.062 0.000 1.016 102 N CA 0.462 53.453 53.050 -0.099 0.000 0.872 102 N CB -0.101 38.350 38.487 -0.061 0.000 0.973 102 N HN 0.190 nan 8.380 nan 0.000 0.433 103 F N 1.641 121.560 119.950 -0.051 0.000 2.171 103 F HA -0.054 4.490 4.527 0.028 0.000 0.300 103 F C 2.095 177.847 175.800 -0.081 0.000 1.090 103 F CA 0.767 58.719 58.000 -0.080 0.000 1.293 103 F CB -0.511 38.404 39.000 -0.142 0.000 1.013 103 F HN -0.063 nan 8.300 nan 0.000 0.486 104 K N 0.308 120.750 120.400 0.070 0.000 2.057 104 K HA -0.110 4.226 4.320 0.027 0.000 0.207 104 K C 2.096 178.683 176.600 -0.022 0.000 1.049 104 K CA 1.273 57.564 56.287 0.007 0.000 0.931 104 K CB -0.531 31.951 32.500 -0.029 0.000 0.714 104 K HN 0.285 nan 8.250 nan 0.000 0.440 105 L N 0.641 121.810 121.223 -0.091 0.000 2.056 105 L HA -0.170 4.186 4.340 0.027 0.000 0.207 105 L C 2.462 179.332 176.870 -0.000 0.000 1.078 105 L CA 0.515 55.223 54.840 -0.219 0.000 0.749 105 L CB -0.463 41.285 42.059 -0.518 0.000 0.901 105 L HN 0.139 nan 8.230 nan 0.000 0.433 106 L N -0.517 120.739 121.223 0.055 0.000 2.083 106 L HA -0.150 4.206 4.340 0.027 0.000 0.209 106 L C 2.597 179.533 176.870 0.110 0.000 1.083 106 L CA 1.637 56.546 54.840 0.114 0.000 0.752 106 L CB -0.537 41.613 42.059 0.152 0.000 0.899 106 L HN 0.068 nan 8.230 nan 0.000 0.433 107 S N -0.135 115.617 115.700 0.086 0.000 2.374 107 S HA -0.220 4.266 4.470 0.027 0.000 0.227 107 S C 1.581 176.251 174.600 0.116 0.000 1.037 107 S CA 1.591 59.837 58.200 0.076 0.000 1.024 107 S CB -0.504 62.708 63.200 0.020 0.000 0.861 107 S HN 0.560 nan 8.310 nan 0.000 0.456 108 D N 0.505 120.972 120.400 0.111 0.000 2.144 108 D HA -0.043 4.613 4.640 0.027 0.000 0.199 108 D C 2.015 178.405 176.300 0.151 0.000 0.984 108 D CA 0.722 54.808 54.000 0.144 0.000 0.834 108 D CB -0.486 40.407 40.800 0.155 0.000 0.955 108 D HN 0.371 nan 8.370 nan 0.000 0.465 109 C N 0.290 119.683 119.300 0.154 0.000 2.446 109 C HA -0.013 4.463 4.460 0.027 0.000 0.277 109 C C 2.808 177.842 174.990 0.073 0.000 1.275 109 C CA -0.106 58.975 59.018 0.106 0.000 1.727 109 C CB -0.881 26.923 27.740 0.108 0.000 2.010 109 C HN 0.339 nan 8.230 nan 0.000 0.486 110 I N 0.788 121.423 120.570 0.109 0.000 2.163 110 I HA -0.231 3.955 4.170 0.027 0.000 0.243 110 I C 2.578 178.773 176.117 0.130 0.000 1.085 110 I CA 1.783 63.157 61.300 0.123 0.000 1.347 110 I CB -0.914 37.209 38.000 0.206 0.000 1.044 110 I HN 0.326 nan 8.210 nan 0.000 0.408 111 T N 1.205 115.900 114.554 0.234 0.000 2.665 111 T HA -0.189 4.177 4.350 0.027 0.000 0.268 111 T C 1.904 176.555 174.700 -0.081 0.000 1.035 111 T CA 1.654 63.883 62.100 0.214 0.000 1.151 111 T CB -0.317 68.754 68.868 0.338 0.000 0.862 111 T HN 0.250 nan 8.240 nan 0.000 0.438 112 I N 0.500 121.053 120.570 -0.028 0.000 2.315 112 I HA -0.120 4.066 4.170 0.027 0.000 0.248 112 I C 2.423 178.445 176.117 -0.157 0.000 1.117 112 I CA 0.721 61.972 61.300 -0.081 0.000 1.404 112 I CB -0.273 37.720 38.000 -0.013 0.000 1.071 112 I HN 0.093 nan 8.210 nan 0.000 0.419 113 V N 0.598 120.432 119.914 -0.133 0.000 2.358 113 V HA -0.267 3.869 4.120 0.027 0.000 0.246 113 V C 2.377 178.310 176.094 -0.268 0.000 1.047 113 V CA 1.564 63.767 62.300 -0.161 0.000 1.035 113 V CB -0.488 31.270 31.823 -0.108 0.000 0.658 113 V HN 0.352 nan 8.190 nan 0.000 0.452 114 L N 0.911 121.910 121.223 -0.374 0.000 2.042 114 L HA -0.113 4.243 4.340 0.027 0.000 0.210 114 L C 2.443 178.857 176.870 -0.760 0.000 1.076 114 L CA 2.367 56.859 54.840 -0.580 0.000 0.749 114 L CB -0.907 40.681 42.059 -0.786 0.000 0.893 114 L HN 0.233 nan 8.230 nan 0.000 0.432 115 A N -0.636 121.611 122.820 -0.955 0.000 1.933 115 A HA -0.104 4.232 4.320 0.027 0.000 0.218 115 A C 2.441 179.807 177.584 -0.363 0.000 1.175 115 A CA 1.746 53.246 52.037 -0.896 0.000 0.628 115 A CB -1.103 17.558 19.000 -0.565 0.000 0.814 115 A HN 0.566 nan 8.150 nan 0.000 0.444 116 A N -0.217 122.441 122.820 -0.270 0.000 1.930 116 A HA -0.116 4.220 4.320 0.027 0.000 0.217 116 A C 2.062 179.554 177.584 -0.154 0.000 1.175 116 A CA 2.267 54.209 52.037 -0.158 0.000 0.627 116 A CB -0.344 18.580 19.000 -0.126 0.000 0.815 116 A HN 0.452 nan 8.150 nan 0.000 0.443 117 K N -0.247 120.033 120.400 -0.201 0.000 2.062 117 K HA 0.069 4.405 4.320 0.027 0.000 0.205 117 K C 1.788 178.297 176.600 -0.152 0.000 1.051 117 K CA 1.774 57.961 56.287 -0.166 0.000 0.941 117 K CB -0.377 32.008 32.500 -0.193 0.000 0.719 117 K HN 0.466 nan 8.250 nan 0.000 0.440 118 M N -0.479 119.009 119.600 -0.187 0.000 2.447 118 M HA 0.134 4.630 4.480 0.027 0.000 0.264 118 M C 1.242 177.514 176.300 -0.047 0.000 1.095 118 M CA 0.715 55.945 55.300 -0.117 0.000 1.125 118 M CB -0.276 32.266 32.600 -0.097 0.000 1.389 118 M HN 0.399 nan 8.290 nan 0.000 0.459 119 G N 0.639 109.414 108.800 -0.041 0.000 2.574 119 G HA2 -0.421 3.555 3.960 0.027 0.000 0.286 119 G HA3 -0.421 3.555 3.960 0.027 0.000 0.286 119 G C 0.376 175.321 174.900 0.076 0.000 1.212 119 G CA 0.913 46.026 45.100 0.021 0.000 0.979 119 G HN 0.573 nan 8.290 nan 0.000 0.557 120 H N 1.524 120.602 119.070 0.013 0.000 2.489 120 H HA 0.295 4.867 4.556 0.026 0.000 0.293 120 H C 2.691 178.034 175.328 0.025 0.000 1.066 120 H CA 2.423 58.483 56.048 0.020 0.000 1.305 120 H CB -0.500 29.263 29.762 0.002 0.000 1.386 120 H HN 0.880 nan 8.280 nan 0.000 0.551 121 A N -0.230 122.525 122.820 -0.108 0.000 2.168 121 A HA -0.030 4.306 4.320 0.027 0.000 0.215 121 A C 0.868 178.402 177.584 -0.084 0.000 1.152 121 A CA 0.030 51.982 52.037 -0.140 0.000 0.716 121 A CB -0.834 18.125 19.000 -0.070 0.000 0.794 121 A HN 0.416 nan 8.150 nan 0.000 0.465 122 F N 3.165 122.997 119.950 -0.197 0.000 2.661 122 F HA 0.207 4.749 4.527 0.024 0.000 0.356 122 F C 1.296 177.008 175.800 -0.148 0.000 1.244 122 F CA -0.208 57.695 58.000 -0.161 0.000 1.290 122 F CB -0.701 38.215 39.000 -0.140 0.000 1.677 122 F HN 0.188 nan 8.300 nan 0.000 0.649 123 T N -0.143 114.224 114.554 -0.313 0.000 2.726 123 T HA 0.369 4.735 4.350 0.027 0.000 0.294 123 T C 1.587 176.098 174.700 -0.315 0.000 1.013 123 T CA -0.242 61.690 62.100 -0.280 0.000 0.996 123 T CB 1.105 69.840 68.868 -0.222 0.000 1.016 123 T HN 0.421 nan 8.240 nan 0.000 0.529 124 A N -0.078 122.631 122.820 -0.184 0.000 1.908 124 A HA -0.129 4.207 4.320 0.027 0.000 0.218 124 A C 2.320 179.807 177.584 -0.161 0.000 1.181 124 A CA 2.040 53.988 52.037 -0.147 0.000 0.627 124 A CB -1.191 17.766 19.000 -0.072 0.000 0.818 124 A HN 1.041 nan 8.150 nan 0.000 0.445 125 E N -0.888 119.231 120.200 -0.135 0.000 2.150 125 E HA -0.136 4.230 4.350 0.027 0.000 0.193 125 E C 1.869 178.396 176.600 -0.121 0.000 0.985 125 E CA 1.482 57.825 56.400 -0.094 0.000 0.814 125 E CB -0.142 29.522 29.700 -0.059 0.000 0.752 125 E HN 0.557 nan 8.360 nan 0.000 0.466 126 T N 0.886 115.306 114.554 -0.222 0.000 2.737 126 T HA -0.219 4.147 4.350 0.027 0.000 0.265 126 T C 1.817 176.289 174.700 -0.381 0.000 1.038 126 T CA 1.448 63.386 62.100 -0.271 0.000 1.144 126 T CB -0.284 68.366 68.868 -0.363 0.000 0.866 126 T HN 0.281 nan 8.240 nan 0.000 0.434 127 Q N 0.589 119.958 119.800 -0.719 0.000 2.112 127 Q HA -0.140 4.216 4.340 0.027 0.000 0.206 127 Q C 2.523 178.488 176.000 -0.058 0.000 0.987 127 Q CA 1.842 57.336 55.803 -0.516 0.000 0.858 127 Q CB -0.609 27.852 28.738 -0.463 0.000 0.905 127 Q HN 0.583 nan 8.270 nan 0.000 0.420 128 G N 0.257 109.027 108.800 -0.050 0.000 2.446 128 G HA2 -0.275 3.701 3.960 0.027 0.000 0.217 128 G HA3 -0.275 3.701 3.960 0.027 0.000 0.217 128 G C 1.449 176.420 174.900 0.119 0.000 1.168 128 G CA 1.036 46.159 45.100 0.038 0.000 0.771 128 G HN 0.520 nan 8.290 nan 0.000 0.551 129 A N 0.054 122.952 122.820 0.130 0.000 1.898 129 A HA 0.136 4.472 4.320 0.027 0.000 0.216 129 A C 2.187 179.972 177.584 0.334 0.000 1.181 129 A CA 1.519 53.697 52.037 0.236 0.000 0.620 129 A CB -0.496 18.614 19.000 0.184 0.000 0.819 129 A HN 0.371 nan 8.150 nan 0.000 0.442 130 F N 0.677 120.726 119.950 0.166 0.000 2.146 130 F HA -0.137 4.405 4.527 0.025 0.000 0.298 130 F C 2.494 178.481 175.800 0.312 0.000 1.096 130 F CA 2.041 60.199 58.000 0.263 0.000 1.275 130 F CB -0.351 38.803 39.000 0.258 0.000 1.008 130 F HN 0.290 nan 8.300 nan 0.000 0.480 131 Q N 0.077 120.025 119.800 0.247 0.000 2.167 131 Q HA -0.233 4.123 4.340 0.027 0.000 0.202 131 Q C 2.235 178.282 176.000 0.078 0.000 0.970 131 Q CA 1.595 57.467 55.803 0.115 0.000 0.855 131 Q CB -0.258 28.567 28.738 0.145 0.000 0.911 131 Q HN 0.442 nan 8.270 nan 0.000 0.438 132 K N 0.528 121.019 120.400 0.151 0.000 2.026 132 K HA -0.200 4.136 4.320 0.027 0.000 0.208 132 K C 1.887 178.633 176.600 0.243 0.000 1.048 132 K CA 1.266 57.644 56.287 0.152 0.000 0.929 132 K CB -0.224 32.388 32.500 0.187 0.000 0.713 132 K HN 0.107 nan 8.250 nan 0.000 0.439 133 F N 1.793 121.897 119.950 0.256 0.000 2.095 133 F HA -0.162 4.381 4.527 0.027 0.000 0.298 133 F C 1.684 177.485 175.800 0.002 0.000 1.104 133 F CA 1.438 59.589 58.000 0.252 0.000 1.232 133 F CB -0.252 38.800 39.000 0.086 0.000 0.987 133 F HN -0.012 nan 8.300 nan 0.000 0.475 134 L N -0.104 120.973 121.223 -0.244 0.000 2.083 134 L HA -0.192 4.164 4.340 0.027 0.000 0.209 134 L C 2.793 179.488 176.870 -0.291 0.000 1.083 134 L CA 1.103 55.717 54.840 -0.376 0.000 0.752 134 L CB -1.271 40.622 42.059 -0.276 0.000 0.899 134 L HN 0.289 nan 8.230 nan 0.000 0.433 135 A N -0.270 122.448 122.820 -0.169 0.000 1.902 135 A HA -0.137 4.199 4.320 0.027 0.000 0.217 135 A C 2.316 179.796 177.584 -0.175 0.000 1.181 135 A CA 1.670 53.628 52.037 -0.132 0.000 0.623 135 A CB -0.722 18.234 19.000 -0.074 0.000 0.818 135 A HN 0.198 nan 8.150 nan 0.000 0.443 136 V N -0.478 119.325 119.914 -0.184 0.000 2.427 136 V HA -0.193 3.943 4.120 0.027 0.000 0.248 136 V C 2.542 178.455 176.094 -0.300 0.000 1.051 136 V CA 1.861 64.053 62.300 -0.179 0.000 1.048 136 V CB -0.585 31.200 31.823 -0.064 0.000 0.666 136 V HN 0.368 nan 8.190 nan 0.000 0.456 137 V N -0.476 119.132 119.914 -0.510 0.000 2.358 137 V HA -0.181 3.955 4.120 0.027 0.000 0.246 137 V C 2.425 178.157 176.094 -0.604 0.000 1.047 137 V CA 1.607 63.472 62.300 -0.726 0.000 1.035 137 V CB -0.240 31.003 31.823 -0.967 0.000 0.658 137 V HN 0.395 nan 8.190 nan 0.000 0.452 138 V N -0.123 119.541 119.914 -0.417 0.000 2.332 138 V HA -0.280 3.856 4.120 0.027 0.000 0.248 138 V C 2.708 178.681 176.094 -0.203 0.000 1.055 138 V CA 2.469 64.601 62.300 -0.281 0.000 1.038 138 V CB -0.694 31.048 31.823 -0.136 0.000 0.651 138 V HN 0.647 nan 8.190 nan 0.000 0.450 139 S N -0.165 115.427 115.700 -0.179 0.000 2.368 139 S HA -0.185 4.301 4.470 0.027 0.000 0.225 139 S C 2.114 176.648 174.600 -0.111 0.000 1.030 139 S CA 1.654 59.785 58.200 -0.116 0.000 0.999 139 S CB -0.317 62.820 63.200 -0.104 0.000 0.844 139 S HN 0.615 nan 8.310 nan 0.000 0.459 140 A N 1.280 123.999 122.820 -0.168 0.000 1.933 140 A HA 0.102 4.438 4.320 0.027 0.000 0.218 140 A C 2.203 179.718 177.584 -0.115 0.000 1.175 140 A CA 1.318 53.285 52.037 -0.116 0.000 0.628 140 A CB -0.753 18.166 19.000 -0.134 0.000 0.814 140 A HN 0.584 nan 8.150 nan 0.000 0.444 141 L N -0.964 120.093 121.223 -0.278 0.000 2.275 141 L HA -0.062 4.294 4.340 0.027 0.000 0.215 141 L C 2.396 179.285 176.870 0.033 0.000 1.119 141 L CA 0.814 55.455 54.840 -0.332 0.000 0.790 141 L CB -0.258 41.202 42.059 -0.998 0.000 0.919 141 L HN 0.513 nan 8.230 nan 0.000 0.443 142 G N -1.227 107.611 108.800 0.063 0.000 2.986 142 G HA2 -0.085 3.891 3.960 0.027 0.000 0.213 142 G HA3 -0.085 3.891 3.960 0.027 0.000 0.213 142 G C 1.510 176.501 174.900 0.150 0.000 1.156 142 G CA -0.206 44.954 45.100 0.100 0.000 0.763 142 G HN 0.153 nan 8.290 nan 0.000 0.547 143 K N 0.108 120.568 120.400 0.099 0.000 2.097 143 K HA -0.018 4.318 4.320 0.027 0.000 0.206 143 K C 2.040 178.644 176.600 0.006 0.000 1.049 143 K CA 0.937 57.258 56.287 0.057 0.000 0.933 143 K CB 0.131 32.657 32.500 0.042 0.000 0.717 143 K HN 0.128 nan 8.250 nan 0.000 0.442 144 Q N -0.290 119.513 119.800 0.004 0.000 2.280 144 Q HA 0.016 4.372 4.340 0.027 0.000 0.202 144 Q C -0.693 175.011 176.000 -0.494 0.000 0.903 144 Q CA 0.167 55.830 55.803 -0.233 0.000 0.948 144 Q CB 0.373 29.057 28.738 -0.091 0.000 1.058 144 Q HN 0.277 nan 8.270 nan 0.000 0.493 145 Y N 0.819 120.888 120.300 -0.385 0.000 2.436 145 Y HA 0.102 4.670 4.550 0.029 0.000 0.336 145 Y C 0.578 176.267 175.900 -0.351 0.000 1.049 145 Y CA 0.473 58.406 58.100 -0.278 0.000 1.294 145 Y CB 0.393 38.802 38.460 -0.085 0.000 1.179 145 Y HN 0.087 nan 8.280 nan 0.000 0.520 146 H N 0.000 119.144 119.070 0.124 0.000 2.539 146 H HA 0.000 4.572 4.556 0.027 0.000 0.296 146 H CA 0.000 56.098 56.048 0.083 0.000 1.023 146 H CB 0.000 29.788 29.762 0.044 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496