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 2p2o_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSEKEKMLAG HLYNPADLEL VKERERARRL VRLYNETLET EYDKRTGLLK DATA SEQUENCE ELFGSTGERL FIEPNFRCDY GYNIHVGENF FMNFDGVILD VCEVRIGDHC DATA SEQUENCE FIGPGVHIYT ATHPLDPHER NSGLEYGKPV VIGHNVWIGG RAVINPGVTI DATA SEQUENCE GDNAVIASGA VVTKDVPANA VVGGNPAKVI KWLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.017 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 S N 1.113 116.824 115.700 0.018 0.000 2.608 3 S HA 0.152 4.643 4.470 0.035 0.000 0.261 3 S C 1.059 175.687 174.600 0.047 0.000 1.314 3 S CA -0.433 57.784 58.200 0.028 0.000 0.992 3 S CB 0.853 64.063 63.200 0.017 0.000 0.935 3 S HN 0.519 nan 8.310 nan 0.000 0.564 4 E N 0.895 121.137 120.200 0.070 0.000 2.110 4 E HA -0.146 4.225 4.350 0.035 0.000 0.193 4 E C 1.854 178.486 176.600 0.053 0.000 0.988 4 E CA 1.215 57.690 56.400 0.124 0.000 0.804 4 E CB -0.421 29.384 29.700 0.176 0.000 0.745 4 E HN 0.813 nan 8.360 nan 0.000 0.458 5 K N 1.227 121.628 120.400 0.002 0.000 2.026 5 K HA -0.187 4.154 4.320 0.035 0.000 0.208 5 K C 1.932 178.472 176.600 -0.100 0.000 1.048 5 K CA 1.600 57.836 56.287 -0.086 0.000 0.929 5 K CB 0.023 32.489 32.500 -0.058 0.000 0.713 5 K HN 0.044 nan 8.250 nan 0.000 0.439 6 E N 0.384 120.560 120.200 -0.040 0.000 2.077 6 E HA -0.187 4.184 4.350 0.035 0.000 0.193 6 E C 2.036 178.644 176.600 0.013 0.000 0.989 6 E CA 1.414 57.802 56.400 -0.020 0.000 0.800 6 E CB 0.070 29.773 29.700 0.004 0.000 0.746 6 E HN 0.302 nan 8.360 nan 0.000 0.452 7 K N 0.427 120.859 120.400 0.054 0.000 2.057 7 K HA -0.108 4.233 4.320 0.035 0.000 0.206 7 K C 2.225 178.855 176.600 0.050 0.000 1.050 7 K CA 1.073 57.451 56.287 0.151 0.000 0.935 7 K CB -0.155 32.462 32.500 0.194 0.000 0.715 7 K HN 0.138 nan 8.250 nan 0.000 0.439 8 M N 1.224 120.720 119.600 -0.173 0.000 2.082 8 M HA -0.238 4.263 4.480 0.035 0.000 0.258 8 M C 1.942 178.059 176.300 -0.305 0.000 1.071 8 M CA 1.774 56.723 55.300 -0.584 0.000 1.103 8 M CB -0.166 31.773 32.600 -1.103 0.000 1.307 8 M HN 0.108 nan 8.290 nan 0.000 0.409 9 L N -0.015 121.071 121.223 -0.229 0.000 2.127 9 L HA -0.160 4.201 4.340 0.035 0.000 0.211 9 L C 2.539 179.346 176.870 -0.105 0.000 1.089 9 L CA 1.125 55.879 54.840 -0.143 0.000 0.757 9 L CB -0.980 41.020 42.059 -0.098 0.000 0.899 9 L HN 0.456 nan 8.230 nan 0.000 0.434 10 A N -0.493 122.267 122.820 -0.100 0.000 2.206 10 A HA 0.248 4.589 4.320 0.035 0.000 0.211 10 A C 1.767 179.158 177.584 -0.321 0.000 1.158 10 A CA 0.833 52.771 52.037 -0.164 0.000 0.761 10 A CB -0.392 18.561 19.000 -0.078 0.000 0.801 10 A HN 0.551 nan 8.150 nan 0.000 0.473 11 G N -1.477 107.207 108.800 -0.193 0.000 2.141 11 G HA2 -0.236 3.745 3.960 0.035 0.000 0.242 11 G HA3 -0.236 3.745 3.960 0.035 0.000 0.242 11 G C -0.009 174.831 174.900 -0.100 0.000 0.982 11 G CA 0.423 45.461 45.100 -0.103 0.000 0.662 11 G HN 0.783 nan 8.290 nan 0.000 0.527 12 H N -0.893 118.232 119.070 0.091 0.000 2.495 12 H HA 0.636 5.214 4.556 0.037 0.000 0.350 12 H C 1.100 176.536 175.328 0.180 0.000 1.202 12 H CA -0.933 55.155 56.048 0.066 0.000 1.322 12 H CB 0.855 30.642 29.762 0.042 0.000 1.544 12 H HN 0.166 nan 8.280 nan 0.000 0.565 13 L N 2.568 123.933 121.223 0.237 0.000 2.525 13 L HA -0.001 4.360 4.340 0.035 0.000 0.278 13 L C -0.691 176.329 176.870 0.251 0.000 1.218 13 L CA 0.348 55.306 54.840 0.197 0.000 0.878 13 L CB -0.364 41.736 42.059 0.069 0.000 1.127 13 L HN 0.607 nan 8.230 nan 0.000 0.492 14 Y N 1.476 121.829 120.300 0.088 0.000 2.597 14 Y HA 0.468 5.038 4.550 0.033 0.000 0.340 14 Y C -0.914 175.020 175.900 0.056 0.000 1.097 14 Y CA -1.611 56.528 58.100 0.066 0.000 1.037 14 Y CB 1.218 39.717 38.460 0.065 0.000 1.305 14 Y HN 0.422 nan 8.280 nan 0.000 0.463 15 N N 2.874 121.573 118.700 -0.002 0.000 2.457 15 N HA 0.394 5.155 4.740 0.035 0.000 0.250 15 N C -2.326 173.217 175.510 0.054 0.000 0.982 15 N CA -2.711 50.299 53.050 -0.066 0.000 0.941 15 N CB 1.609 40.107 38.487 0.019 0.000 1.120 15 N HN 0.494 nan 8.380 nan 0.000 0.505 16 P HA -0.042 nan 4.420 nan 0.000 0.221 16 P C 0.572 177.960 177.300 0.147 0.000 1.145 16 P CA 0.816 64.027 63.100 0.184 0.000 0.795 16 P CB 0.288 32.039 31.700 0.085 0.000 0.775 17 A N -0.483 122.384 122.820 0.079 0.000 2.209 17 A HA -0.073 4.268 4.320 0.035 0.000 0.212 17 A C 0.842 178.473 177.584 0.079 0.000 1.158 17 A CA 0.124 52.201 52.037 0.066 0.000 0.742 17 A CB -1.446 17.576 19.000 0.037 0.000 0.790 17 A HN 0.167 nan 8.150 nan 0.000 0.472 18 D N -0.332 120.132 120.400 0.106 0.000 2.648 18 D HA 0.006 4.667 4.640 0.035 0.000 0.229 18 D C 1.116 177.475 176.300 0.097 0.000 1.119 18 D CA 0.277 54.340 54.000 0.105 0.000 0.850 18 D CB 0.298 41.179 40.800 0.136 0.000 1.169 18 D HN 0.263 nan 8.370 nan 0.000 0.489 19 L N 2.820 124.087 121.223 0.073 0.000 2.046 19 L HA -0.130 4.231 4.340 0.035 0.000 0.208 19 L C 2.320 179.236 176.870 0.076 0.000 1.077 19 L CA 1.328 56.207 54.840 0.065 0.000 0.747 19 L CB -0.514 41.574 42.059 0.047 0.000 0.896 19 L HN 0.684 nan 8.230 nan 0.000 0.432 20 E N 0.704 120.951 120.200 0.078 0.000 2.051 20 E HA -0.229 4.142 4.350 0.035 0.000 0.192 20 E C 2.380 179.060 176.600 0.133 0.000 0.991 20 E CA 1.150 57.600 56.400 0.085 0.000 0.799 20 E CB -0.024 29.714 29.700 0.064 0.000 0.748 20 E HN 0.437 nan 8.360 nan 0.000 0.449 21 L N 0.329 121.651 121.223 0.165 0.000 2.046 21 L HA -0.181 4.180 4.340 0.035 0.000 0.208 21 L C 2.592 179.610 176.870 0.246 0.000 1.077 21 L CA 0.768 55.773 54.840 0.274 0.000 0.747 21 L CB -0.414 41.824 42.059 0.299 0.000 0.896 21 L HN 0.123 nan 8.230 nan 0.000 0.432 22 V N 0.182 120.187 119.914 0.152 0.000 2.332 22 V HA -0.343 3.798 4.120 0.035 0.000 0.248 22 V C 2.630 178.768 176.094 0.074 0.000 1.055 22 V CA 1.970 64.324 62.300 0.090 0.000 1.038 22 V CB -0.627 31.235 31.823 0.065 0.000 0.651 22 V HN 0.470 nan 8.190 nan 0.000 0.450 23 K N 0.118 120.570 120.400 0.087 0.000 2.032 23 K HA -0.259 4.082 4.320 0.035 0.000 0.209 23 K C 2.133 178.793 176.600 0.100 0.000 1.048 23 K CA 2.183 58.517 56.287 0.078 0.000 0.927 23 K CB -0.194 32.350 32.500 0.073 0.000 0.712 23 K HN 0.594 nan 8.250 nan 0.000 0.441 24 E N 0.041 120.342 120.200 0.168 0.000 2.077 24 E HA -0.179 4.192 4.350 0.035 0.000 0.193 24 E C 2.273 178.949 176.600 0.127 0.000 0.989 24 E CA 1.050 57.601 56.400 0.252 0.000 0.800 24 E CB -0.026 29.968 29.700 0.491 0.000 0.746 24 E HN 0.294 nan 8.360 nan 0.000 0.452 25 R N 0.795 121.292 120.500 -0.005 0.000 2.096 25 R HA -0.151 4.210 4.340 0.035 0.000 0.235 25 R C 2.184 178.421 176.300 -0.104 0.000 1.127 25 R CA 1.225 57.192 56.100 -0.222 0.000 0.968 25 R CB -0.163 29.979 30.300 -0.263 0.000 0.861 25 R HN 0.268 nan 8.270 nan 0.000 0.440 26 E N 0.130 120.312 120.200 -0.029 0.000 2.072 26 E HA -0.184 4.187 4.350 0.035 0.000 0.191 26 E C 2.112 178.712 176.600 0.001 0.000 0.985 26 E CA 0.740 57.133 56.400 -0.012 0.000 0.801 26 E CB -0.070 29.635 29.700 0.008 0.000 0.750 26 E HN 0.208 nan 8.360 nan 0.000 0.452 27 R N 0.820 121.334 120.500 0.025 0.000 2.083 27 R HA -0.171 4.190 4.340 0.035 0.000 0.237 27 R C 2.229 178.546 176.300 0.028 0.000 1.137 27 R CA 1.434 57.558 56.100 0.040 0.000 0.951 27 R CB -0.238 30.108 30.300 0.075 0.000 0.851 27 R HN 0.148 nan 8.270 nan 0.000 0.434 28 A N 1.162 123.988 122.820 0.011 0.000 1.877 28 A HA -0.174 4.167 4.320 0.035 0.000 0.216 28 A C 2.231 179.806 177.584 -0.015 0.000 1.186 28 A CA 1.593 53.624 52.037 -0.010 0.000 0.620 28 A CB -0.459 18.495 19.000 -0.077 0.000 0.822 28 A HN 0.382 nan 8.150 nan 0.000 0.443 29 R N -1.063 119.415 120.500 -0.037 0.000 2.096 29 R HA -0.080 4.280 4.340 0.035 0.000 0.235 29 R C 2.484 178.785 176.300 0.002 0.000 1.127 29 R CA 1.459 57.544 56.100 -0.026 0.000 0.968 29 R CB -0.290 29.984 30.300 -0.043 0.000 0.861 29 R HN 0.574 nan 8.270 nan 0.000 0.440 30 R N 0.835 121.338 120.500 0.006 0.000 2.080 30 R HA -0.125 4.236 4.340 0.035 0.000 0.236 30 R C 2.118 178.434 176.300 0.026 0.000 1.137 30 R CA 1.508 57.617 56.100 0.015 0.000 0.943 30 R CB -0.309 30.000 30.300 0.016 0.000 0.846 30 R HN 0.188 nan 8.270 nan 0.000 0.431 31 L N 0.083 121.322 121.223 0.027 0.000 2.083 31 L HA -0.173 4.188 4.340 0.035 0.000 0.209 31 L C 2.398 179.306 176.870 0.063 0.000 1.083 31 L CA 0.917 55.776 54.840 0.031 0.000 0.752 31 L CB -0.290 41.775 42.059 0.010 0.000 0.899 31 L HN 0.121 nan 8.230 nan 0.000 0.433 32 V N -0.113 119.842 119.914 0.068 0.000 2.427 32 V HA -0.277 3.864 4.120 0.035 0.000 0.248 32 V C 2.654 178.827 176.094 0.132 0.000 1.051 32 V CA 1.900 64.275 62.300 0.125 0.000 1.048 32 V CB -0.670 31.210 31.823 0.095 0.000 0.666 32 V HN 0.481 nan 8.190 nan 0.000 0.456 33 R N 0.171 120.715 120.500 0.073 0.000 2.073 33 R HA -0.129 4.232 4.340 0.035 0.000 0.234 33 R C 2.266 178.596 176.300 0.051 0.000 1.134 33 R CA 1.676 57.807 56.100 0.053 0.000 0.952 33 R CB -0.324 29.992 30.300 0.027 0.000 0.850 33 R HN 0.448 nan 8.270 nan 0.000 0.433 34 L N -0.372 120.882 121.223 0.052 0.000 2.046 34 L HA -0.200 4.161 4.340 0.035 0.000 0.208 34 L C 2.480 179.367 176.870 0.029 0.000 1.077 34 L CA 1.491 56.350 54.840 0.032 0.000 0.747 34 L CB -0.755 41.322 42.059 0.031 0.000 0.896 34 L HN 0.257 nan 8.230 nan 0.000 0.432 35 Y N 1.507 121.789 120.300 -0.030 0.000 2.097 35 Y HA -0.264 4.310 4.550 0.040 0.000 0.282 35 Y C 2.529 178.412 175.900 -0.028 0.000 1.152 35 Y CA 1.816 59.887 58.100 -0.048 0.000 1.136 35 Y CB -0.185 38.233 38.460 -0.070 0.000 0.975 35 Y HN 0.209 nan 8.280 nan 0.000 0.498 36 N N 0.477 119.238 118.700 0.101 0.000 2.381 36 N HA -0.136 4.625 4.740 0.035 0.000 0.182 36 N C 1.306 176.794 175.510 -0.038 0.000 1.025 36 N CA 1.482 54.564 53.050 0.053 0.000 0.888 36 N CB -0.234 38.322 38.487 0.116 0.000 0.965 36 N HN 0.596 nan 8.380 nan 0.000 0.438 37 E N -0.108 120.061 120.200 -0.052 0.000 2.442 37 E HA -0.011 4.360 4.350 0.035 0.000 0.195 37 E C 0.196 176.736 176.600 -0.100 0.000 1.030 37 E CA 0.057 56.423 56.400 -0.057 0.000 0.869 37 E CB 0.150 29.831 29.700 -0.032 0.000 0.857 37 E HN 0.351 nan 8.360 nan 0.000 0.505 38 T N -0.440 114.006 114.554 -0.180 0.000 2.940 38 T HA 0.165 4.536 4.350 0.035 0.000 0.309 38 T C 0.502 175.095 174.700 -0.178 0.000 1.056 38 T CA -0.371 61.604 62.100 -0.209 0.000 1.137 38 T CB 0.745 69.409 68.868 -0.340 0.000 0.976 38 T HN -0.057 nan 8.240 nan 0.000 0.547 39 L N 3.126 124.264 121.223 -0.143 0.000 2.452 39 L HA 0.180 4.541 4.340 0.035 0.000 0.267 39 L C 2.268 179.043 176.870 -0.158 0.000 1.188 39 L CA -0.733 54.036 54.840 -0.117 0.000 0.821 39 L CB 0.386 42.388 42.059 -0.095 0.000 1.102 39 L HN 0.853 nan 8.230 nan 0.000 0.470 40 E N 0.393 120.531 120.200 -0.104 0.000 2.331 40 E HA -0.201 4.169 4.350 0.035 0.000 0.199 40 E C 1.195 177.604 176.600 -0.318 0.000 1.008 40 E CA 1.700 58.042 56.400 -0.096 0.000 0.843 40 E CB -0.469 29.244 29.700 0.023 0.000 0.761 40 E HN 0.843 nan 8.360 nan 0.000 0.507 41 T N -1.931 112.434 114.554 -0.315 0.000 3.069 41 T HA 0.151 4.522 4.350 0.035 0.000 0.252 41 T C 0.695 175.097 174.700 -0.496 0.000 1.053 41 T CA -0.330 61.522 62.100 -0.413 0.000 0.964 41 T CB -0.007 68.799 68.868 -0.103 0.000 1.005 41 T HN 0.072 nan 8.240 nan 0.000 0.532 42 E N 1.277 121.223 120.200 -0.423 0.000 2.232 42 E HA 0.200 4.570 4.350 0.035 0.000 0.296 42 E C -0.161 176.325 176.600 -0.189 0.000 1.372 42 E CA -0.397 55.865 56.400 -0.231 0.000 1.527 42 E CB -0.046 29.562 29.700 -0.153 0.000 1.424 42 E HN 0.555 nan 8.360 nan 0.000 0.485 43 Y N 0.460 120.805 120.300 0.075 0.000 2.181 43 Y HA -0.225 4.345 4.550 0.032 0.000 0.288 43 Y C 1.864 177.821 175.900 0.096 0.000 1.146 43 Y CA 1.031 59.204 58.100 0.121 0.000 1.164 43 Y CB -0.064 38.448 38.460 0.086 0.000 0.982 43 Y HN 0.256 nan 8.280 nan 0.000 0.515 44 D N -0.119 120.399 120.400 0.198 0.000 2.149 44 D HA -0.124 4.537 4.640 0.035 0.000 0.201 44 D C 2.034 178.382 176.300 0.081 0.000 0.972 44 D CA 1.086 55.161 54.000 0.126 0.000 0.835 44 D CB -0.249 40.607 40.800 0.093 0.000 0.966 44 D HN 0.266 nan 8.370 nan 0.000 0.476 45 K N 0.726 121.155 120.400 0.047 0.000 2.057 45 K HA -0.085 4.256 4.320 0.035 0.000 0.207 45 K C 2.092 178.712 176.600 0.034 0.000 1.049 45 K CA 0.922 57.220 56.287 0.017 0.000 0.931 45 K CB 0.194 32.680 32.500 -0.024 0.000 0.714 45 K HN -0.033 nan 8.250 nan 0.000 0.440 46 R N -0.381 120.145 120.500 0.043 0.000 2.075 46 R HA -0.071 4.290 4.340 0.035 0.000 0.232 46 R C 2.308 178.739 176.300 0.218 0.000 1.126 46 R CA 1.815 57.994 56.100 0.130 0.000 0.963 46 R CB -0.383 29.963 30.300 0.076 0.000 0.858 46 R HN 0.245 nan 8.270 nan 0.000 0.435 47 T N -0.104 114.546 114.554 0.160 0.000 2.708 47 T HA -0.116 4.255 4.350 0.035 0.000 0.266 47 T C 1.882 176.605 174.700 0.037 0.000 1.037 47 T CA 1.512 63.675 62.100 0.106 0.000 1.146 47 T CB -0.508 68.432 68.868 0.121 0.000 0.865 47 T HN 0.526 nan 8.240 nan 0.000 0.435 48 G N 1.162 109.987 108.800 0.042 0.000 2.418 48 G HA2 -0.138 3.843 3.960 0.035 0.000 0.217 48 G HA3 -0.138 3.843 3.960 0.035 0.000 0.217 48 G C 1.525 176.417 174.900 -0.013 0.000 1.158 48 G CA 0.495 45.604 45.100 0.015 0.000 0.771 48 G HN 0.424 nan 8.290 nan 0.000 0.545 49 L N -0.153 121.074 121.223 0.007 0.000 2.056 49 L HA 0.031 4.392 4.340 0.035 0.000 0.207 49 L C 2.931 179.697 176.870 -0.173 0.000 1.078 49 L CA 0.557 55.389 54.840 -0.014 0.000 0.749 49 L CB -0.302 41.829 42.059 0.120 0.000 0.901 49 L HN 0.187 nan 8.230 nan 0.000 0.433 50 L N -0.505 120.548 121.223 -0.284 0.000 2.083 50 L HA -0.226 4.135 4.340 0.035 0.000 0.209 50 L C 2.528 179.096 176.870 -0.504 0.000 1.083 50 L CA 1.374 55.809 54.840 -0.676 0.000 0.752 50 L CB -0.445 41.186 42.059 -0.713 0.000 0.899 50 L HN 0.231 nan 8.230 nan 0.000 0.433 51 K N -0.328 119.942 120.400 -0.215 0.000 2.211 51 K HA -0.189 4.152 4.320 0.035 0.000 0.203 51 K C 1.969 178.532 176.600 -0.063 0.000 1.050 51 K CA 0.920 57.151 56.287 -0.094 0.000 0.945 51 K CB 0.034 32.516 32.500 -0.031 0.000 0.732 51 K HN 0.316 nan 8.250 nan 0.000 0.451 52 E N 0.774 120.926 120.200 -0.080 0.000 2.076 52 E HA -0.151 4.220 4.350 0.035 0.000 0.190 52 E C 1.970 178.546 176.600 -0.040 0.000 0.979 52 E CA 0.474 56.849 56.400 -0.041 0.000 0.807 52 E CB 0.148 29.831 29.700 -0.028 0.000 0.761 52 E HN 0.087 nan 8.360 nan 0.000 0.454 53 L N 0.525 121.670 121.223 -0.130 0.000 2.005 53 L HA 0.014 4.375 4.340 0.035 0.000 0.207 53 L C 0.345 177.252 176.870 0.062 0.000 1.072 53 L CA 1.189 55.970 54.840 -0.100 0.000 0.744 53 L CB -0.315 41.579 42.059 -0.275 0.000 0.895 53 L HN -0.052 nan 8.230 nan 0.000 0.433 54 F N -0.144 119.736 119.950 -0.117 0.000 2.406 54 F HA 0.346 4.903 4.527 0.050 0.000 0.327 54 F C 1.783 177.493 175.800 -0.150 0.000 1.153 54 F CA -0.798 57.098 58.000 -0.172 0.000 1.218 54 F CB -0.167 38.688 39.000 -0.241 0.000 1.215 54 F HN 0.007 nan 8.300 nan 0.000 0.570 55 G N 0.558 109.302 108.800 -0.095 0.000 2.421 55 G HA2 0.044 4.024 3.960 0.035 0.000 0.216 55 G HA3 0.044 4.024 3.960 0.035 0.000 0.216 55 G C -0.004 174.901 174.900 0.008 0.000 1.171 55 G CA 1.062 46.057 45.100 -0.175 0.000 0.775 55 G HN 0.693 nan 8.290 nan 0.000 0.543 56 S N -1.797 113.905 115.700 0.003 0.000 2.570 56 S HA 0.656 5.147 4.470 0.035 0.000 0.270 56 S C -0.756 173.885 174.600 0.069 0.000 1.149 56 S CA 0.127 58.407 58.200 0.133 0.000 0.837 56 S CB 2.141 65.494 63.200 0.254 0.000 1.124 56 S HN 0.860 nan 8.310 nan 0.000 0.465 57 T N -1.289 113.305 114.554 0.066 0.000 2.841 57 T HA 0.842 5.213 4.350 0.035 0.000 0.296 57 T C 0.511 175.236 174.700 0.041 0.000 1.166 57 T CA -0.299 61.830 62.100 0.048 0.000 1.007 57 T CB 1.010 69.922 68.868 0.074 0.000 1.253 57 T HN 1.279 nan 8.240 nan 0.000 0.511 58 G N -0.208 108.614 108.800 0.037 0.000 2.509 58 G HA2 0.405 4.386 3.960 0.035 0.000 0.269 58 G HA3 0.405 4.386 3.960 0.035 0.000 0.269 58 G C 0.470 175.391 174.900 0.036 0.000 1.416 58 G CA -0.413 44.704 45.100 0.029 0.000 1.052 58 G HN 0.887 nan 8.290 nan 0.000 0.542 59 E N -0.389 119.827 120.200 0.027 0.000 2.072 59 E HA -0.018 4.353 4.350 0.035 0.000 0.191 59 E C 0.674 177.302 176.600 0.046 0.000 0.985 59 E CA 0.802 57.221 56.400 0.031 0.000 0.801 59 E CB 0.102 29.815 29.700 0.021 0.000 0.750 59 E HN 0.211 nan 8.360 nan 0.000 0.452 60 R N 0.410 120.942 120.500 0.053 0.000 2.670 60 R HA 0.602 4.962 4.340 0.035 0.000 0.289 60 R C -0.762 175.613 176.300 0.126 0.000 0.965 60 R CA -0.508 55.640 56.100 0.079 0.000 0.899 60 R CB 1.763 32.096 30.300 0.056 0.000 1.173 60 R HN 0.011 nan 8.270 nan 0.000 0.456 61 L N -0.953 120.378 121.223 0.180 0.000 2.653 61 L HA 0.718 5.079 4.340 0.035 0.000 0.257 61 L C -1.726 175.352 176.870 0.346 0.000 0.969 61 L CA -1.017 53.985 54.840 0.269 0.000 0.869 61 L CB 2.140 44.370 42.059 0.286 0.000 1.439 61 L HN 0.602 nan 8.230 nan 0.000 0.414 62 F N 2.459 122.517 119.950 0.179 0.000 2.588 62 F HA 0.787 5.334 4.527 0.034 0.000 0.314 62 F C -1.663 174.167 175.800 0.050 0.000 1.134 62 F CA -0.488 57.618 58.000 0.177 0.000 0.961 62 F CB 1.779 40.934 39.000 0.258 0.000 1.239 62 F HN 0.435 nan 8.300 nan 0.000 0.448 63 I N 5.206 125.355 120.570 -0.702 0.000 2.499 63 I HA 0.278 4.469 4.170 0.035 0.000 0.288 63 I C -0.750 174.946 176.117 -0.700 0.000 1.048 63 I CA -0.917 60.013 61.300 -0.617 0.000 1.062 63 I CB 1.936 39.658 38.000 -0.463 0.000 1.238 63 I HN 0.426 nan 8.210 nan 0.000 0.426 64 E N 6.998 126.866 120.200 -0.552 0.000 2.257 64 E HA 0.228 4.599 4.350 0.035 0.000 0.278 64 E C -2.306 174.327 176.600 0.056 0.000 1.049 64 E CA -1.606 54.639 56.400 -0.258 0.000 0.876 64 E CB 0.653 30.101 29.700 -0.419 0.000 1.035 64 E HN 0.202 nan 8.360 nan 0.000 0.419 65 P HA -0.056 nan 4.420 nan 0.000 0.266 65 P C -0.234 177.239 177.300 0.288 0.000 1.193 65 P CA 0.188 63.425 63.100 0.228 0.000 0.770 65 P CB 0.547 32.318 31.700 0.119 0.000 0.836 66 N N 1.391 120.230 118.700 0.232 0.000 2.515 66 N HA 0.381 5.142 4.740 0.035 0.000 0.279 66 N C -0.835 174.827 175.510 0.253 0.000 1.164 66 N CA -0.051 53.120 53.050 0.202 0.000 0.982 66 N CB 0.135 38.695 38.487 0.122 0.000 1.170 66 N HN 0.315 nan 8.380 nan 0.000 0.474 67 F N 1.148 121.150 119.950 0.086 0.000 2.546 67 F HA 0.550 5.083 4.527 0.009 0.000 0.320 67 F C -0.603 175.200 175.800 0.005 0.000 1.076 67 F CA -0.778 57.238 58.000 0.027 0.000 0.928 67 F CB 1.195 40.178 39.000 -0.028 0.000 1.189 67 F HN 0.178 nan 8.300 nan 0.000 0.465 68 R N 3.881 123.860 120.500 -0.868 0.000 2.686 68 R HA 0.677 5.038 4.340 0.035 0.000 0.283 68 R C -1.219 174.547 176.300 -0.890 0.000 0.978 68 R CA -0.548 55.173 56.100 -0.631 0.000 0.897 68 R CB 1.001 31.079 30.300 -0.369 0.000 1.192 68 R HN 0.965 nan 8.270 nan 0.000 0.457 69 C N -1.578 117.454 119.300 -0.447 0.000 3.340 69 C HA 0.575 5.056 4.460 0.035 0.000 0.333 69 C C 0.443 175.305 174.990 -0.213 0.000 1.464 69 C CA -0.660 58.186 59.018 -0.286 0.000 1.337 69 C CB 1.687 29.397 27.740 -0.049 0.000 1.740 69 C HN 0.731 nan 8.230 nan 0.000 0.450 70 D N -1.235 119.038 120.400 -0.212 0.000 2.369 70 D HA 0.173 4.834 4.640 0.035 0.000 0.231 70 D C 0.984 176.875 176.300 -0.681 0.000 0.967 70 D CA 1.522 55.288 54.000 -0.391 0.000 0.905 70 D CB 0.125 40.746 40.800 -0.299 0.000 1.044 70 D HN 0.759 nan 8.370 nan 0.000 0.487 71 Y N -0.999 119.169 120.300 -0.220 0.000 2.572 71 Y HA 0.289 4.857 4.550 0.030 0.000 0.274 71 Y C 1.863 177.564 175.900 -0.331 0.000 1.135 71 Y CA 0.483 58.348 58.100 -0.392 0.000 1.230 71 Y CB 0.864 38.805 38.460 -0.865 0.000 1.293 71 Y HN 0.069 nan 8.280 nan 0.000 0.501 72 G N 1.001 109.756 108.800 -0.075 0.000 4.526 72 G HA2 -0.498 3.483 3.960 0.035 0.000 0.217 72 G HA3 -0.498 3.483 3.960 0.035 0.000 0.217 72 G C 1.208 176.120 174.900 0.021 0.000 1.428 72 G CA 0.812 45.962 45.100 0.085 0.000 0.928 72 G HN 0.470 nan 8.290 nan 0.000 0.639 73 Y N 1.645 121.995 120.300 0.083 0.000 2.365 73 Y HA 0.104 4.678 4.550 0.040 0.000 0.287 73 Y C 1.980 177.808 175.900 -0.120 0.000 1.162 73 Y CA 1.493 59.587 58.100 -0.010 0.000 1.260 73 Y CB -0.738 37.738 38.460 0.027 0.000 0.976 73 Y HN 0.311 nan 8.280 nan 0.000 0.548 74 N N 0.759 119.362 118.700 -0.163 0.000 2.461 74 N HA 0.117 4.878 4.740 0.035 0.000 0.188 74 N C -0.330 175.037 175.510 -0.239 0.000 1.134 74 N CA 0.335 53.332 53.050 -0.089 0.000 0.878 74 N CB 0.043 38.457 38.487 -0.121 0.000 0.972 74 N HN 0.399 nan 8.380 nan 0.000 0.456 75 I N 1.109 121.418 120.570 -0.436 0.000 2.331 75 I HA 0.131 4.322 4.170 0.035 0.000 0.292 75 I C -0.252 175.366 176.117 -0.833 0.000 0.998 75 I CA -0.382 60.557 61.300 -0.602 0.000 1.267 75 I CB 0.854 38.341 38.000 -0.856 0.000 1.386 75 I HN -0.041 nan 8.210 nan 0.000 0.476 76 H N 5.964 124.823 119.070 -0.353 0.000 2.823 76 H HA 0.485 5.059 4.556 0.030 0.000 0.332 76 H C -0.896 174.235 175.328 -0.328 0.000 0.980 76 H CA -0.565 55.333 56.048 -0.251 0.000 1.286 76 H CB 2.033 31.712 29.762 -0.137 0.000 1.541 76 H HN 0.389 nan 8.280 nan 0.000 0.521 77 V N 0.739 120.494 119.914 -0.265 0.000 2.864 77 V HA 0.901 5.042 4.120 0.035 0.000 0.314 77 V C 0.488 176.520 176.094 -0.103 0.000 1.073 77 V CA -0.749 61.346 62.300 -0.341 0.000 0.956 77 V CB 1.786 33.107 31.823 -0.838 0.000 1.023 77 V HN 0.750 nan 8.190 nan 0.000 0.435 78 G N 1.202 109.993 108.800 -0.015 0.000 2.543 78 G HA2 0.488 4.469 3.960 0.035 0.000 0.267 78 G HA3 0.488 4.469 3.960 0.035 0.000 0.267 78 G C -0.271 174.648 174.900 0.031 0.000 1.406 78 G CA -0.683 44.441 45.100 0.040 0.000 1.048 78 G HN 0.813 nan 8.290 nan 0.000 0.548 79 E N 0.945 121.120 120.200 -0.041 0.000 2.415 79 E HA 0.005 4.376 4.350 0.035 0.000 0.262 79 E C -0.008 176.507 176.600 -0.142 0.000 1.038 79 E CA -0.043 56.293 56.400 -0.106 0.000 0.921 79 E CB 0.237 29.817 29.700 -0.200 0.000 0.950 79 E HN 0.446 nan 8.360 nan 0.000 0.438 80 N N 1.023 119.688 118.700 -0.058 0.000 2.725 80 N HA -0.260 4.501 4.740 0.035 0.000 0.251 80 N C -0.587 174.919 175.510 -0.006 0.000 1.031 80 N CA 0.562 53.591 53.050 -0.035 0.000 0.720 80 N CB -1.662 36.783 38.487 -0.070 0.000 0.930 80 N HN 0.376 nan 8.380 nan 0.000 0.543 81 F N 0.961 120.886 119.950 -0.042 0.000 2.456 81 F HA 0.445 4.959 4.527 -0.021 0.000 0.358 81 F C 0.106 175.953 175.800 0.077 0.000 1.095 81 F CA -0.490 57.499 58.000 -0.018 0.000 1.216 81 F CB 0.341 39.338 39.000 -0.005 0.000 1.125 81 F HN 0.117 nan 8.300 nan 0.000 0.549 82 F N 8.698 128.129 119.950 -0.864 0.000 2.529 82 F HA 0.581 5.131 4.527 0.038 0.000 0.320 82 F C -1.311 174.033 175.800 -0.761 0.000 1.118 82 F CA -0.962 56.684 58.000 -0.589 0.000 0.915 82 F CB 1.362 40.169 39.000 -0.320 0.000 1.161 82 F HN 0.495 nan 8.300 nan 0.000 0.445 83 M N 6.487 125.266 119.600 -1.368 0.000 2.213 83 M HA 0.329 4.830 4.480 0.035 0.000 0.286 83 M C -1.326 174.332 176.300 -1.069 0.000 1.008 83 M CA -0.549 54.177 55.300 -0.957 0.000 0.937 83 M CB 1.122 33.503 32.600 -0.365 0.000 1.600 83 M HN 0.676 nan 8.290 nan 0.000 0.450 84 N N 1.998 120.214 118.700 -0.808 0.000 2.328 84 N HA 0.360 5.121 4.740 0.035 0.000 0.277 84 N C -0.965 174.400 175.510 -0.241 0.000 1.286 84 N CA 0.039 52.773 53.050 -0.526 0.000 0.949 84 N CB 0.444 38.858 38.487 -0.123 0.000 1.136 84 N HN 0.481 nan 8.380 nan 0.000 0.550 85 F N 0.955 120.940 119.950 0.059 0.000 2.602 85 F HA 0.015 4.564 4.527 0.037 0.000 0.367 85 F C 1.136 176.986 175.800 0.083 0.000 1.126 85 F CA 0.410 58.456 58.000 0.076 0.000 1.321 85 F CB -0.041 39.015 39.000 0.094 0.000 1.094 85 F HN 0.403 nan 8.300 nan 0.000 0.594 86 D N 0.170 120.744 120.400 0.290 0.000 2.873 86 D HA -0.125 4.536 4.640 0.035 0.000 0.228 86 D C 0.270 176.663 176.300 0.155 0.000 1.122 86 D CA 0.925 55.047 54.000 0.203 0.000 0.758 86 D CB -1.363 39.554 40.800 0.196 0.000 1.094 86 D HN 0.813 nan 8.370 nan 0.000 0.434 87 G N -0.703 108.179 108.800 0.137 0.000 2.448 87 G HA2 0.552 4.533 3.960 0.035 0.000 0.285 87 G HA3 0.552 4.533 3.960 0.035 0.000 0.285 87 G C -0.051 174.726 174.900 -0.204 0.000 1.176 87 G CA -0.365 44.774 45.100 0.065 0.000 0.852 87 G HN 0.149 nan 8.290 nan 0.000 0.530 88 V N 2.135 121.837 119.914 -0.353 0.000 2.577 88 V HA 0.442 4.582 4.120 0.035 0.000 0.303 88 V C -0.420 175.452 176.094 -0.370 0.000 1.042 88 V CA -0.480 61.490 62.300 -0.550 0.000 0.872 88 V CB 1.722 33.024 31.823 -0.868 0.000 0.998 88 V HN 0.643 nan 8.190 nan 0.000 0.423 89 I N 5.763 126.119 120.570 -0.357 0.000 2.476 89 I HA 0.386 4.576 4.170 0.035 0.000 0.281 89 I C -0.621 175.429 176.117 -0.112 0.000 1.040 89 I CA -0.335 60.874 61.300 -0.152 0.000 1.094 89 I CB 1.695 39.663 38.000 -0.053 0.000 1.219 89 I HN 0.355 nan 8.210 nan 0.000 0.450 90 L N 6.382 127.606 121.223 0.002 0.000 2.302 90 L HA 0.224 4.585 4.340 0.035 0.000 0.285 90 L C 0.028 176.911 176.870 0.022 0.000 1.090 90 L CA -0.354 54.490 54.840 0.008 0.000 0.866 90 L CB 0.083 42.174 42.059 0.052 0.000 1.244 90 L HN 0.617 nan 8.230 nan 0.000 0.435 91 D N 2.926 123.330 120.400 0.006 0.000 3.139 91 D HA 0.037 4.698 4.640 0.035 0.000 0.268 91 D C 1.074 177.410 176.300 0.060 0.000 1.322 91 D CA -0.406 53.594 54.000 0.000 0.000 0.940 91 D CB 0.908 41.670 40.800 -0.064 0.000 1.050 91 D HN 0.171 nan 8.370 nan 0.000 0.503 92 V N -0.277 119.685 119.914 0.079 0.000 2.343 92 V HA -0.157 3.984 4.120 0.035 0.000 0.247 92 V C 1.319 177.335 176.094 -0.130 0.000 1.051 92 V CA 1.100 63.412 62.300 0.019 0.000 1.036 92 V CB -0.118 31.753 31.823 0.080 0.000 0.654 92 V HN 0.556 nan 8.190 nan 0.000 0.451 93 C N -1.343 117.917 119.300 -0.065 0.000 2.564 93 C HA 0.412 4.893 4.460 0.035 0.000 0.381 93 C C 0.487 175.458 174.990 -0.032 0.000 1.297 93 C CA -1.176 57.806 59.018 -0.062 0.000 1.846 93 C CB 1.201 28.917 27.740 -0.039 0.000 2.198 93 C HN 0.428 nan 8.230 nan 0.000 0.507 94 E N 0.405 120.601 120.200 -0.007 0.000 2.414 94 E HA 0.270 4.641 4.350 0.035 0.000 0.263 94 E C -1.135 175.471 176.600 0.009 0.000 1.000 94 E CA 0.225 56.645 56.400 0.034 0.000 0.914 94 E CB 0.587 30.317 29.700 0.050 0.000 0.948 94 E HN 0.333 nan 8.360 nan 0.000 0.444 95 V N 5.007 124.922 119.914 0.003 0.000 2.376 95 V HA 0.280 4.421 4.120 0.035 0.000 0.287 95 V C -0.235 175.838 176.094 -0.035 0.000 1.015 95 V CA -0.552 61.723 62.300 -0.042 0.000 0.834 95 V CB 1.183 32.949 31.823 -0.095 0.000 1.001 95 V HN 0.564 nan 8.190 nan 0.000 0.428 96 R N 5.446 125.929 120.500 -0.030 0.000 2.387 96 R HA 0.749 5.110 4.340 0.035 0.000 0.314 96 R C -1.167 175.093 176.300 -0.066 0.000 0.958 96 R CA -0.528 55.552 56.100 -0.034 0.000 0.846 96 R CB 2.204 32.477 30.300 -0.046 0.000 1.147 96 R HN 0.577 nan 8.270 nan 0.000 0.447 97 I N 1.395 121.912 120.570 -0.087 0.000 2.545 97 I HA 0.376 4.567 4.170 0.035 0.000 0.292 97 I C 0.751 176.839 176.117 -0.048 0.000 1.040 97 I CA -0.809 60.455 61.300 -0.059 0.000 1.068 97 I CB 2.250 40.222 38.000 -0.046 0.000 1.251 97 I HN 0.670 nan 8.210 nan 0.000 0.424 98 G N 3.539 112.301 108.800 -0.065 0.000 2.509 98 G HA2 0.244 4.225 3.960 0.035 0.000 0.269 98 G HA3 0.244 4.225 3.960 0.035 0.000 0.269 98 G C -0.538 174.476 174.900 0.191 0.000 1.416 98 G CA -0.355 44.706 45.100 -0.064 0.000 1.052 98 G HN 0.518 nan 8.290 nan 0.000 0.542 99 D N -0.676 120.001 120.400 0.462 0.000 2.339 99 D HA 0.291 4.952 4.640 0.035 0.000 0.245 99 D C 0.048 176.422 176.300 0.123 0.000 1.115 99 D CA 0.254 54.336 54.000 0.136 0.000 0.917 99 D CB 0.367 41.155 40.800 -0.021 0.000 1.192 99 D HN 0.569 nan 8.370 nan 0.000 0.428 100 H N -1.967 117.152 119.070 0.082 0.000 2.713 100 H HA -0.185 4.390 4.556 0.031 0.000 0.311 100 H C -0.071 175.216 175.328 -0.068 0.000 1.175 100 H CA 0.065 56.090 56.048 -0.039 0.000 1.143 100 H CB -1.531 28.254 29.762 0.038 0.000 1.434 100 H HN 0.232 nan 8.280 nan 0.000 0.418 101 C N 1.296 120.612 119.300 0.026 0.000 2.514 101 C HA 0.454 4.935 4.460 0.035 0.000 0.392 101 C C 0.361 175.239 174.990 -0.187 0.000 1.294 101 C CA -0.450 58.607 59.018 0.065 0.000 1.957 101 C CB -1.026 26.841 27.740 0.212 0.000 2.541 101 C HN 0.426 nan 8.230 nan 0.000 0.569 102 F N 6.591 126.636 119.950 0.158 0.000 2.388 102 F HA 0.576 5.115 4.527 0.020 0.000 0.358 102 F C 0.477 176.443 175.800 0.276 0.000 1.122 102 F CA -0.389 57.734 58.000 0.206 0.000 1.056 102 F CB 0.765 39.828 39.000 0.105 0.000 1.155 102 F HN 0.330 nan 8.300 nan 0.000 0.461 103 I N 3.158 123.895 120.570 0.278 0.000 2.389 103 I HA 0.404 4.595 4.170 0.035 0.000 0.288 103 I C 0.765 176.998 176.117 0.195 0.000 0.999 103 I CA -0.673 60.735 61.300 0.180 0.000 1.129 103 I CB 1.420 39.416 38.000 -0.006 0.000 1.288 103 I HN 0.674 nan 8.210 nan 0.000 0.444 104 G N 6.962 115.922 108.800 0.267 0.000 2.631 104 G HA2 0.320 4.301 3.960 0.035 0.000 0.271 104 G HA3 0.320 4.301 3.960 0.035 0.000 0.271 104 G C -2.610 172.379 174.900 0.149 0.000 1.302 104 G CA -0.699 44.551 45.100 0.251 0.000 1.002 104 G HN 0.329 nan 8.290 nan 0.000 0.519 105 P HA 0.249 nan 4.420 nan 0.000 0.276 105 P C 0.645 178.045 177.300 0.167 0.000 1.244 105 P CA 0.792 64.008 63.100 0.193 0.000 0.801 105 P CB 0.983 32.870 31.700 0.313 0.000 1.006 106 G N 0.189 109.098 108.800 0.182 0.000 2.258 106 G HA2 -0.206 3.775 3.960 0.035 0.000 0.274 106 G HA3 -0.206 3.775 3.960 0.035 0.000 0.274 106 G C 0.020 175.032 174.900 0.187 0.000 1.021 106 G CA -0.034 45.172 45.100 0.177 0.000 0.798 106 G HN 0.504 nan 8.290 nan 0.000 0.507 107 V N 1.197 121.216 119.914 0.176 0.000 2.530 107 V HA 0.333 4.474 4.120 0.035 0.000 0.282 107 V C 0.646 176.869 176.094 0.216 0.000 1.048 107 V CA -0.265 62.117 62.300 0.138 0.000 0.997 107 V CB 1.054 32.927 31.823 0.083 0.000 0.987 107 V HN 0.420 nan 8.190 nan 0.000 0.477 108 H N 5.140 124.120 119.070 -0.150 0.000 2.505 108 H HA 0.544 5.109 4.556 0.014 0.000 0.338 108 H C -0.825 174.213 175.328 -0.484 0.000 1.057 108 H CA -0.651 55.222 56.048 -0.292 0.000 1.202 108 H CB 2.070 31.606 29.762 -0.378 0.000 1.466 108 H HN 0.454 nan 8.280 nan 0.000 0.499 109 I N 4.302 124.697 120.570 -0.292 0.000 2.418 109 I HA 0.161 4.351 4.170 0.035 0.000 0.287 109 I C -1.135 174.910 176.117 -0.120 0.000 1.008 109 I CA -0.725 60.435 61.300 -0.234 0.000 1.104 109 I CB 0.970 38.923 38.000 -0.078 0.000 1.264 109 I HN 0.415 nan 8.210 nan 0.000 0.438 110 Y N 3.395 123.692 120.300 -0.004 0.000 2.393 110 Y HA 0.353 4.959 4.550 0.094 0.000 0.341 110 Y C 1.199 177.081 175.900 -0.030 0.000 0.988 110 Y CA -1.570 56.519 58.100 -0.020 0.000 1.078 110 Y CB 1.795 40.253 38.460 -0.004 0.000 1.203 110 Y HN 0.607 nan 8.280 nan 0.000 0.453 111 T N -1.916 112.716 114.554 0.130 0.000 2.971 111 T HA 0.500 4.871 4.350 0.035 0.000 0.252 111 T C 0.750 175.447 174.700 -0.005 0.000 1.022 111 T CA 0.207 62.335 62.100 0.046 0.000 0.980 111 T CB -0.027 68.851 68.868 0.016 0.000 1.044 111 T HN 0.589 nan 8.240 nan 0.000 0.501 112 A N 1.243 124.057 122.820 -0.009 0.000 2.401 112 A HA 0.636 4.977 4.320 0.035 0.000 0.259 112 A C 0.283 177.757 177.584 -0.183 0.000 1.103 112 A CA -0.131 51.854 52.037 -0.087 0.000 0.789 112 A CB 0.316 19.273 19.000 -0.071 0.000 1.035 112 A HN 0.399 nan 8.150 nan 0.000 0.491 113 T N 1.028 115.379 114.554 -0.339 0.000 2.792 113 T HA 0.542 4.913 4.350 0.035 0.000 0.303 113 T C -1.246 173.130 174.700 -0.540 0.000 1.310 113 T CA -0.614 61.250 62.100 -0.394 0.000 1.007 113 T CB 0.939 69.532 68.868 -0.459 0.000 1.335 113 T HN 0.731 nan 8.240 nan 0.000 0.504 114 H N 0.743 119.686 119.070 -0.212 0.000 2.679 114 H HA 0.420 4.996 4.556 0.033 0.000 0.367 114 H C -2.442 172.948 175.328 0.103 0.000 1.162 114 H CA -1.725 54.295 56.048 -0.047 0.000 1.181 114 H CB 1.753 31.494 29.762 -0.036 0.000 1.693 114 H HN 0.376 nan 8.280 nan 0.000 0.538 115 P HA -0.003 nan 4.420 nan 0.000 0.264 115 P C 0.934 178.342 177.300 0.180 0.000 1.193 115 P CA 0.172 63.441 63.100 0.281 0.000 0.763 115 P CB 0.868 32.685 31.700 0.195 0.000 0.810 116 L N 1.245 122.557 121.223 0.149 0.000 2.109 116 L HA -0.077 4.284 4.340 0.035 0.000 0.207 116 L C 0.973 177.888 176.870 0.075 0.000 1.086 116 L CA 0.866 55.763 54.840 0.094 0.000 0.760 116 L CB -0.475 41.634 42.059 0.083 0.000 0.910 116 L HN 0.425 nan 8.230 nan 0.000 0.437 117 D N -0.069 120.382 120.400 0.085 0.000 2.472 117 D HA -0.038 4.623 4.640 0.035 0.000 0.248 117 D C -1.642 174.708 176.300 0.083 0.000 1.174 117 D CA -0.995 53.056 54.000 0.085 0.000 0.883 117 D CB 1.163 42.016 40.800 0.088 0.000 1.149 117 D HN -0.090 nan 8.370 nan 0.000 0.488 118 P HA -0.135 nan 4.420 nan 0.000 0.217 118 P C 0.494 177.773 177.300 -0.035 0.000 1.150 118 P CA 1.206 64.305 63.100 -0.002 0.000 0.832 118 P CB 0.152 31.826 31.700 -0.042 0.000 0.787 119 H N -0.259 118.818 119.070 0.012 0.000 2.270 119 H HA -0.090 4.487 4.556 0.035 0.000 0.299 119 H C 1.983 177.320 175.328 0.016 0.000 1.077 119 H CA 1.605 57.659 56.048 0.010 0.000 1.294 119 H CB -0.589 29.177 29.762 0.008 0.000 1.371 119 H HN 0.227 nan 8.280 nan 0.000 0.491 120 E N 0.283 120.573 120.200 0.151 0.000 2.097 120 E HA -0.240 4.131 4.350 0.035 0.000 0.196 120 E C 2.277 178.928 176.600 0.085 0.000 1.000 120 E CA 0.954 57.412 56.400 0.098 0.000 0.804 120 E CB -0.061 29.690 29.700 0.085 0.000 0.740 120 E HN 0.344 nan 8.360 nan 0.000 0.454 121 R N 1.146 121.695 120.500 0.082 0.000 2.096 121 R HA -0.107 4.254 4.340 0.035 0.000 0.235 121 R C 2.019 178.346 176.300 0.046 0.000 1.127 121 R CA 1.181 57.331 56.100 0.084 0.000 0.968 121 R CB -0.152 30.179 30.300 0.052 0.000 0.861 121 R HN 0.127 nan 8.270 nan 0.000 0.440 122 N N 0.564 119.271 118.700 0.012 0.000 2.573 122 N HA -0.110 4.651 4.740 0.035 0.000 0.187 122 N C 1.335 176.850 175.510 0.008 0.000 1.107 122 N CA 1.020 54.063 53.050 -0.011 0.000 0.918 122 N CB 0.105 38.562 38.487 -0.050 0.000 0.966 122 N HN 0.336 nan 8.380 nan 0.000 0.448 123 S N -0.471 115.246 115.700 0.029 0.000 2.442 123 S HA -0.026 4.465 4.470 0.035 0.000 0.236 123 S C 1.627 176.236 174.600 0.016 0.000 1.007 123 S CA 1.405 59.619 58.200 0.025 0.000 0.965 123 S CB -0.436 62.782 63.200 0.031 0.000 0.773 123 S HN 0.453 nan 8.310 nan 0.000 0.504 124 G N 0.554 109.369 108.800 0.026 0.000 2.205 124 G HA2 -0.244 3.737 3.960 0.035 0.000 0.261 124 G HA3 -0.244 3.737 3.960 0.035 0.000 0.261 124 G C 0.011 174.904 174.900 -0.012 0.000 0.980 124 G CA 0.415 45.528 45.100 0.021 0.000 0.632 124 G HN 0.590 nan 8.290 nan 0.000 0.533 125 L N 0.556 121.764 121.223 -0.025 0.000 2.395 125 L HA 0.663 5.024 4.340 0.035 0.000 0.269 125 L C 0.707 177.498 176.870 -0.132 0.000 1.133 125 L CA -0.403 54.372 54.840 -0.108 0.000 0.812 125 L CB 0.861 42.888 42.059 -0.053 0.000 1.125 125 L HN 0.267 nan 8.230 nan 0.000 0.452 126 E N 0.574 120.561 120.200 -0.355 0.000 2.404 126 E HA 0.578 4.949 4.350 0.035 0.000 0.264 126 E C -1.611 174.976 176.600 -0.023 0.000 0.946 126 E CA -0.666 55.537 56.400 -0.329 0.000 0.806 126 E CB 2.505 31.855 29.700 -0.584 0.000 1.334 126 E HN 0.470 nan 8.360 nan 0.000 0.429 127 Y N -2.121 118.162 120.300 -0.028 0.000 2.889 127 Y HA 0.849 5.423 4.550 0.040 0.000 0.317 127 Y C -0.448 175.549 175.900 0.162 0.000 1.414 127 Y CA -1.037 57.188 58.100 0.209 0.000 1.091 127 Y CB 0.970 39.501 38.460 0.119 0.000 1.358 127 Y HN 0.570 nan 8.280 nan 0.000 0.487 128 G N 0.200 109.099 108.800 0.166 0.000 2.690 128 G HA2 0.641 4.622 3.960 0.035 0.000 0.291 128 G HA3 0.641 4.622 3.960 0.035 0.000 0.291 128 G C -2.208 172.728 174.900 0.059 0.000 1.403 128 G CA -1.411 43.686 45.100 -0.006 0.000 0.864 128 G HN 0.553 nan 8.290 nan 0.000 0.480 129 K N 1.482 121.887 120.400 0.007 0.000 2.482 129 K HA 0.430 4.771 4.320 0.035 0.000 0.251 129 K C -2.678 173.929 176.600 0.012 0.000 0.936 129 K CA -1.649 54.658 56.287 0.034 0.000 0.791 129 K CB 3.442 35.971 32.500 0.049 0.000 1.213 129 K HN 0.328 nan 8.250 nan 0.000 0.428 130 P HA 0.081 nan 4.420 nan 0.000 0.271 130 P C -0.582 176.718 177.300 -0.000 0.000 1.233 130 P CA -0.392 62.706 63.100 -0.003 0.000 0.789 130 P CB 0.794 32.488 31.700 -0.010 0.000 0.951 131 V N 1.791 121.701 119.914 -0.006 0.000 2.604 131 V HA 0.356 4.497 4.120 0.035 0.000 0.305 131 V C 0.048 176.132 176.094 -0.017 0.000 1.043 131 V CA -0.652 61.643 62.300 -0.008 0.000 0.888 131 V CB 2.277 34.094 31.823 -0.010 0.000 0.995 131 V HN 0.254 nan 8.190 nan 0.000 0.429 132 V N 6.133 126.036 119.914 -0.017 0.000 2.577 132 V HA 0.578 4.718 4.120 0.035 0.000 0.303 132 V C -0.609 175.470 176.094 -0.024 0.000 1.042 132 V CA -0.377 61.907 62.300 -0.027 0.000 0.872 132 V CB 1.941 33.748 31.823 -0.027 0.000 0.998 132 V HN 0.700 nan 8.190 nan 0.000 0.423 133 I N 3.403 123.954 120.570 -0.032 0.000 2.466 133 I HA 0.585 4.776 4.170 0.035 0.000 0.289 133 I C 0.985 177.069 176.117 -0.054 0.000 1.026 133 I CA -0.328 60.964 61.300 -0.014 0.000 1.078 133 I CB 2.075 40.089 38.000 0.024 0.000 1.249 133 I HN 0.725 nan 8.210 nan 0.000 0.429 134 G N 4.356 113.129 108.800 -0.045 0.000 2.529 134 G HA2 0.155 4.136 3.960 0.035 0.000 0.277 134 G HA3 0.155 4.136 3.960 0.035 0.000 0.277 134 G C -0.122 174.712 174.900 -0.111 0.000 1.383 134 G CA -0.304 44.729 45.100 -0.112 0.000 1.050 134 G HN 0.552 nan 8.290 nan 0.000 0.526 135 H N 0.254 119.385 119.070 0.101 0.000 2.505 135 H HA 0.174 4.755 4.556 0.042 0.000 0.351 135 H C 0.423 175.845 175.328 0.157 0.000 1.151 135 H CA -0.000 56.124 56.048 0.127 0.000 1.339 135 H CB 0.940 30.774 29.762 0.120 0.000 1.483 135 H HN 0.554 nan 8.280 nan 0.000 0.558 136 N N -0.099 118.801 118.700 0.334 0.000 2.735 136 N HA -0.172 4.589 4.740 0.035 0.000 0.248 136 N C -0.687 174.987 175.510 0.273 0.000 1.083 136 N CA 0.366 53.587 53.050 0.286 0.000 0.703 136 N CB -1.768 36.851 38.487 0.220 0.000 1.005 136 N HN 0.163 nan 8.380 nan 0.000 0.550 137 V N 0.265 120.342 119.914 0.272 0.000 2.481 137 V HA 0.424 4.564 4.120 0.035 0.000 0.286 137 V C 0.189 176.520 176.094 0.395 0.000 1.042 137 V CA -0.722 61.739 62.300 0.268 0.000 0.928 137 V CB 1.726 33.660 31.823 0.185 0.000 0.986 137 V HN 0.358 nan 8.190 nan 0.000 0.462 138 W N 6.829 128.224 121.300 0.157 0.000 2.361 138 W HA 0.644 5.321 4.660 0.028 0.000 0.314 138 W C -0.902 175.682 176.519 0.108 0.000 1.041 138 W CA -1.831 55.614 57.345 0.167 0.000 1.241 138 W CB 0.859 30.383 29.460 0.106 0.000 1.279 138 W HN 0.386 nan 8.180 nan 0.000 0.436 139 I N 7.137 127.868 120.570 0.268 0.000 2.307 139 I HA 0.316 4.507 4.170 0.035 0.000 0.289 139 I C 1.298 177.367 176.117 -0.079 0.000 1.021 139 I CA -0.725 60.578 61.300 0.004 0.000 1.224 139 I CB 0.590 38.632 38.000 0.069 0.000 1.376 139 I HN 0.582 nan 8.210 nan 0.000 0.470 140 G N 4.259 112.831 108.800 -0.379 0.000 2.554 140 G HA2 0.312 4.293 3.960 0.035 0.000 0.238 140 G HA3 0.312 4.293 3.960 0.035 0.000 0.238 140 G C 0.546 175.416 174.900 -0.049 0.000 1.259 140 G CA -0.331 44.587 45.100 -0.303 0.000 0.843 140 G HN 0.754 nan 8.290 nan 0.000 0.582 141 G N -0.409 108.422 108.800 0.052 0.000 2.484 141 G HA2 0.332 4.313 3.960 0.035 0.000 0.235 141 G HA3 0.332 4.313 3.960 0.035 0.000 0.235 141 G C 0.903 175.817 174.900 0.023 0.000 1.282 141 G CA -0.139 45.009 45.100 0.080 0.000 0.857 141 G HN 0.790 nan 8.290 nan 0.000 0.571 142 R N -1.190 119.328 120.500 0.029 0.000 3.994 142 R HA -0.177 4.184 4.340 0.035 0.000 0.403 142 R C 0.975 177.243 176.300 -0.054 0.000 1.126 142 R CA 0.932 57.024 56.100 -0.014 0.000 1.143 142 R CB -2.105 28.186 30.300 -0.015 0.000 1.695 142 R HN 1.193 nan 8.270 nan 0.000 0.555 143 A N 0.682 123.471 122.820 -0.051 0.000 2.386 143 A HA 0.478 4.819 4.320 0.035 0.000 0.248 143 A C 0.475 178.003 177.584 -0.094 0.000 1.082 143 A CA -0.003 51.987 52.037 -0.078 0.000 0.789 143 A CB 0.848 19.798 19.000 -0.084 0.000 1.025 143 A HN 0.033 nan 8.150 nan 0.000 0.490 144 V N 3.268 123.113 119.914 -0.116 0.000 2.487 144 V HA 0.338 4.479 4.120 0.035 0.000 0.298 144 V C -0.716 175.283 176.094 -0.158 0.000 1.028 144 V CA -0.487 61.708 62.300 -0.176 0.000 0.860 144 V CB 1.419 33.157 31.823 -0.142 0.000 0.991 144 V HN 0.651 nan 8.190 nan 0.000 0.427 145 I N 4.527 124.969 120.570 -0.213 0.000 2.355 145 I HA 0.435 4.625 4.170 0.035 0.000 0.288 145 I C 0.226 176.271 176.117 -0.119 0.000 0.999 145 I CA -0.642 60.581 61.300 -0.129 0.000 1.163 145 I CB 1.218 39.161 38.000 -0.093 0.000 1.316 145 I HN 0.546 nan 8.210 nan 0.000 0.454 146 N N 7.277 125.959 118.700 -0.030 0.000 2.445 146 N HA 0.373 5.134 4.740 0.035 0.000 0.264 146 N C -2.423 173.119 175.510 0.053 0.000 1.227 146 N CA -1.275 51.807 53.050 0.053 0.000 0.963 146 N CB 0.795 39.321 38.487 0.065 0.000 1.188 146 N HN 0.205 nan 8.380 nan 0.000 0.491 147 P HA 0.065 nan 4.420 nan 0.000 0.266 147 P C 0.613 177.932 177.300 0.031 0.000 1.195 147 P CA 0.590 63.715 63.100 0.043 0.000 0.768 147 P CB 0.342 32.048 31.700 0.010 0.000 0.838 148 G N 0.727 109.542 108.800 0.025 0.000 2.162 148 G HA2 -0.215 3.766 3.960 0.035 0.000 0.260 148 G HA3 -0.215 3.766 3.960 0.035 0.000 0.260 148 G C 0.112 175.024 174.900 0.020 0.000 0.976 148 G CA -0.125 44.990 45.100 0.026 0.000 0.655 148 G HN 0.523 nan 8.290 nan 0.000 0.533 149 V N 1.042 120.965 119.914 0.014 0.000 2.546 149 V HA 0.619 4.760 4.120 0.035 0.000 0.284 149 V C 0.725 176.821 176.094 0.004 0.000 1.050 149 V CA 0.398 62.704 62.300 0.009 0.000 0.981 149 V CB 1.660 33.484 31.823 0.002 0.000 0.990 149 V HN 0.291 nan 8.190 nan 0.000 0.474 150 T N 6.034 120.591 114.554 0.006 0.000 2.829 150 T HA 0.664 5.035 4.350 0.035 0.000 0.280 150 T C -0.445 174.260 174.700 0.008 0.000 0.999 150 T CA -0.204 61.899 62.100 0.004 0.000 0.983 150 T CB 1.133 70.005 68.868 0.007 0.000 0.968 150 T HN 0.380 nan 8.240 nan 0.000 0.446 151 I N 2.189 122.764 120.570 0.007 0.000 2.406 151 I HA 0.493 4.684 4.170 0.035 0.000 0.290 151 I C 1.015 177.146 176.117 0.024 0.000 0.999 151 I CA -0.848 60.461 61.300 0.015 0.000 1.124 151 I CB 1.728 39.736 38.000 0.014 0.000 1.289 151 I HN 0.701 nan 8.210 nan 0.000 0.441 152 G N 3.779 112.604 108.800 0.042 0.000 2.599 152 G HA2 0.169 4.150 3.960 0.035 0.000 0.264 152 G HA3 0.169 4.150 3.960 0.035 0.000 0.264 152 G C -0.410 174.535 174.900 0.074 0.000 1.200 152 G CA -0.444 44.691 45.100 0.059 0.000 0.896 152 G HN 0.527 nan 8.290 nan 0.000 0.536 153 D N 0.404 120.858 120.400 0.090 0.000 2.449 153 D HA 0.031 4.692 4.640 0.035 0.000 0.236 153 D C 0.867 177.249 176.300 0.136 0.000 1.149 153 D CA 0.404 54.480 54.000 0.127 0.000 0.878 153 D CB 0.477 41.369 40.800 0.153 0.000 1.198 153 D HN 0.425 nan 8.370 nan 0.000 0.446 154 N N -1.094 117.700 118.700 0.157 0.000 2.815 154 N HA -0.209 4.552 4.740 0.035 0.000 0.247 154 N C -0.111 175.485 175.510 0.144 0.000 1.030 154 N CA 1.134 54.277 53.050 0.155 0.000 0.881 154 N CB -1.485 37.085 38.487 0.139 0.000 1.134 154 N HN 0.534 nan 8.380 nan 0.000 0.582 155 A N 0.343 123.236 122.820 0.123 0.000 2.366 155 A HA 0.532 4.873 4.320 0.035 0.000 0.249 155 A C 0.518 178.161 177.584 0.097 0.000 1.084 155 A CA 0.040 52.126 52.037 0.082 0.000 0.794 155 A CB 0.848 19.875 19.000 0.044 0.000 1.034 155 A HN 0.071 nan 8.150 nan 0.000 0.491 156 V N 3.130 123.063 119.914 0.032 0.000 2.483 156 V HA 0.298 4.439 4.120 0.035 0.000 0.297 156 V C -0.738 175.265 176.094 -0.152 0.000 1.027 156 V CA -0.519 61.767 62.300 -0.023 0.000 0.855 156 V CB 1.456 33.282 31.823 0.005 0.000 0.995 156 V HN 0.657 nan 8.190 nan 0.000 0.424 157 I N 4.193 124.632 120.570 -0.220 0.000 2.312 157 I HA 0.522 4.713 4.170 0.035 0.000 0.290 157 I C 0.829 176.728 176.117 -0.363 0.000 1.008 157 I CA -0.509 60.654 61.300 -0.228 0.000 1.226 157 I CB 1.150 39.055 38.000 -0.159 0.000 1.371 157 I HN 0.697 nan 8.210 nan 0.000 0.468 158 A N 5.299 127.938 122.820 -0.302 0.000 2.483 158 A HA 0.310 4.651 4.320 0.035 0.000 0.238 158 A C 0.875 178.301 177.584 -0.264 0.000 1.070 158 A CA -0.203 51.643 52.037 -0.317 0.000 0.770 158 A CB -0.014 18.861 19.000 -0.209 0.000 1.008 158 A HN 0.876 nan 8.150 nan 0.000 0.497 159 S N 1.288 116.838 115.700 -0.250 0.000 2.558 159 S HA 0.373 4.864 4.470 0.035 0.000 0.293 159 S C 1.287 175.825 174.600 -0.103 0.000 1.292 159 S CA 0.274 58.388 58.200 -0.144 0.000 1.063 159 S CB 0.222 63.373 63.200 -0.081 0.000 0.831 159 S HN 2.591 nan 8.310 nan 0.000 0.499 160 G N 1.394 110.147 108.800 -0.080 0.000 2.189 160 G HA2 -0.082 3.899 3.960 0.035 0.000 0.267 160 G HA3 -0.082 3.899 3.960 0.035 0.000 0.267 160 G C 0.337 175.192 174.900 -0.076 0.000 0.975 160 G CA 0.140 45.199 45.100 -0.068 0.000 0.644 160 G HN 1.805 nan 8.290 nan 0.000 0.537 161 A N -0.197 122.567 122.820 -0.093 0.000 2.440 161 A HA 0.604 4.945 4.320 0.035 0.000 0.251 161 A C 0.481 178.018 177.584 -0.078 0.000 1.089 161 A CA 0.409 52.392 52.037 -0.089 0.000 0.779 161 A CB 0.924 19.858 19.000 -0.110 0.000 1.022 161 A HN 1.119 nan 8.150 nan 0.000 0.492 162 V N 4.618 124.495 119.914 -0.062 0.000 2.304 162 V HA 0.204 4.345 4.120 0.035 0.000 0.269 162 V C -0.083 175.985 176.094 -0.043 0.000 1.036 162 V CA -0.378 61.892 62.300 -0.050 0.000 0.840 162 V CB 0.958 32.761 31.823 -0.032 0.000 1.036 162 V HN 0.583 nan 8.190 nan 0.000 0.466 163 V N 5.180 125.065 119.914 -0.048 0.000 2.368 163 V HA 0.241 4.382 4.120 0.035 0.000 0.266 163 V C 1.274 177.357 176.094 -0.020 0.000 1.045 163 V CA 0.394 62.670 62.300 -0.040 0.000 0.899 163 V CB 1.188 32.981 31.823 -0.049 0.000 1.006 163 V HN 1.008 nan 8.190 nan 0.000 0.470 164 T N 1.041 115.589 114.554 -0.010 0.000 3.001 164 T HA 0.250 4.621 4.350 0.035 0.000 0.251 164 T C 0.412 175.118 174.700 0.010 0.000 1.040 164 T CA -0.121 61.983 62.100 0.007 0.000 0.985 164 T CB 0.191 69.066 68.868 0.010 0.000 1.011 164 T HN 0.662 nan 8.240 nan 0.000 0.509 165 K N 0.102 120.504 120.400 0.003 0.000 2.469 165 K HA 0.552 4.893 4.320 0.035 0.000 0.268 165 K C -1.832 174.771 176.600 0.005 0.000 1.027 165 K CA -0.939 55.354 56.287 0.009 0.000 0.893 165 K CB 0.786 33.294 32.500 0.013 0.000 1.460 165 K HN -0.235 nan 8.250 nan 0.000 0.449 166 D N 0.862 121.270 120.400 0.014 0.000 2.423 166 D HA 0.164 4.825 4.640 0.035 0.000 0.238 166 D C -0.581 175.726 176.300 0.011 0.000 1.142 166 D CA -0.042 53.968 54.000 0.016 0.000 0.884 166 D CB 1.040 41.856 40.800 0.026 0.000 1.199 166 D HN 0.262 nan 8.370 nan 0.000 0.438 167 V N 4.186 124.105 119.914 0.007 0.000 2.384 167 V HA 0.294 4.435 4.120 0.035 0.000 0.287 167 V C -2.082 174.030 176.094 0.030 0.000 1.020 167 V CA -1.677 60.620 62.300 -0.006 0.000 0.850 167 V CB 1.659 33.464 31.823 -0.029 0.000 0.987 167 V HN 0.431 nan 8.190 nan 0.000 0.436 168 P HA 0.212 nan 4.420 nan 0.000 0.269 168 P C -0.144 177.248 177.300 0.153 0.000 1.215 168 P CA -0.036 63.156 63.100 0.154 0.000 0.780 168 P CB 0.505 32.407 31.700 0.336 0.000 0.898 169 A N 2.952 125.870 122.820 0.163 0.000 2.561 169 A HA 0.003 4.344 4.320 0.035 0.000 0.234 169 A C 0.941 178.663 177.584 0.231 0.000 1.055 169 A CA 0.265 52.397 52.037 0.158 0.000 0.756 169 A CB -0.868 18.212 19.000 0.134 0.000 0.986 169 A HN 0.786 nan 8.150 nan 0.000 0.505 170 N N -1.863 116.949 118.700 0.188 0.000 2.753 170 N HA -0.203 4.557 4.740 0.035 0.000 0.251 170 N C 0.071 175.720 175.510 0.231 0.000 1.097 170 N CA 1.242 54.425 53.050 0.222 0.000 0.786 170 N CB -1.759 36.881 38.487 0.255 0.000 1.137 170 N HN 1.271 nan 8.380 nan 0.000 0.566 171 A N 0.072 122.919 122.820 0.045 0.000 2.312 171 A HA 0.684 5.025 4.320 0.035 0.000 0.328 171 A C 0.368 177.826 177.584 -0.209 0.000 1.158 171 A CA -0.451 51.402 52.037 -0.307 0.000 0.821 171 A CB 1.532 20.167 19.000 -0.608 0.000 1.170 171 A HN 0.008 nan 8.150 nan 0.000 0.490 172 V N 2.756 122.509 119.914 -0.268 0.000 2.407 172 V HA 0.493 4.634 4.120 0.035 0.000 0.278 172 V C 0.188 176.135 176.094 -0.244 0.000 1.037 172 V CA -0.315 61.867 62.300 -0.196 0.000 0.900 172 V CB 0.931 32.668 31.823 -0.143 0.000 0.983 172 V HN 0.920 nan 8.190 nan 0.000 0.459 173 V N 2.227 122.022 119.914 -0.199 0.000 2.815 173 V HA 1.125 5.266 4.120 0.035 0.000 0.314 173 V C 0.108 176.109 176.094 -0.155 0.000 1.064 173 V CA -0.269 61.923 62.300 -0.180 0.000 0.952 173 V CB 1.651 33.381 31.823 -0.154 0.000 1.020 173 V HN 1.025 nan 8.190 nan 0.000 0.439 174 G N 0.026 108.748 108.800 -0.130 0.000 2.698 174 G HA2 0.888 4.869 3.960 0.035 0.000 0.293 174 G HA3 0.888 4.869 3.960 0.035 0.000 0.293 174 G C -0.206 174.642 174.900 -0.086 0.000 1.437 174 G CA 0.145 45.177 45.100 -0.113 0.000 0.852 174 G HN 2.265 nan 8.290 nan 0.000 0.499 175 G N 0.035 108.790 108.800 -0.074 0.000 2.549 175 G HA2 0.337 4.318 3.960 0.035 0.000 0.404 175 G HA3 0.337 4.318 3.960 0.035 0.000 0.404 175 G C -1.049 173.821 174.900 -0.050 0.000 1.292 175 G CA -0.031 45.035 45.100 -0.056 0.000 0.935 175 G HN 1.721 nan 8.290 nan 0.000 0.512 176 N N 1.219 119.896 118.700 -0.037 0.000 2.581 176 N HA 0.544 5.305 4.740 0.035 0.000 0.279 176 N C -2.121 173.376 175.510 -0.020 0.000 1.124 176 N CA -1.015 52.017 53.050 -0.030 0.000 0.833 176 N CB 1.278 39.748 38.487 -0.028 0.000 1.338 176 N HN 0.688 nan 8.380 nan 0.000 0.533 177 P HA 0.333 nan 4.420 nan 0.000 0.271 177 P C -0.404 176.877 177.300 -0.032 0.000 1.216 177 P CA -0.504 62.584 63.100 -0.020 0.000 0.776 177 P CB 0.703 32.396 31.700 -0.011 0.000 0.881 178 A N 3.097 125.892 122.820 -0.042 0.000 2.498 178 A HA 0.359 4.700 4.320 0.035 0.000 0.239 178 A C 0.582 178.131 177.584 -0.059 0.000 1.068 178 A CA 0.074 52.075 52.037 -0.059 0.000 0.766 178 A CB -0.146 18.811 19.000 -0.071 0.000 1.003 178 A HN 0.717 nan 8.150 nan 0.000 0.497 179 K N 0.780 121.135 120.400 -0.074 0.000 2.480 179 K HA 0.651 4.992 4.320 0.035 0.000 0.258 179 K C -1.332 175.190 176.600 -0.131 0.000 0.990 179 K CA -0.935 55.304 56.287 -0.080 0.000 0.857 179 K CB 1.469 33.935 32.500 -0.055 0.000 1.384 179 K HN 0.237 nan 8.250 nan 0.000 0.446 180 V N 3.261 123.074 119.914 -0.168 0.000 2.485 180 V HA -0.004 4.137 4.120 0.035 0.000 0.287 180 V C 1.285 177.228 176.094 -0.252 0.000 1.022 180 V CA 0.152 62.266 62.300 -0.311 0.000 1.067 180 V CB -0.070 31.456 31.823 -0.495 0.000 0.967 180 V HN 0.825 nan 8.190 nan 0.000 0.479 181 I N 1.481 121.899 120.570 -0.254 0.000 4.035 181 I HA 0.473 4.664 4.170 0.035 0.000 0.321 181 I C 0.669 176.685 176.117 -0.168 0.000 1.289 181 I CA 0.317 61.517 61.300 -0.166 0.000 1.236 181 I CB 0.264 38.192 38.000 -0.119 0.000 1.076 181 I HN 0.497 nan 8.210 nan 0.000 0.418 182 K N 0.592 120.827 120.400 -0.276 0.000 2.562 182 K HA 0.349 4.690 4.320 0.035 0.000 0.267 182 K C -2.449 173.963 176.600 -0.314 0.000 0.938 182 K CA -0.507 55.671 56.287 -0.183 0.000 0.840 182 K CB 2.052 34.505 32.500 -0.079 0.000 1.390 182 K HN 0.108 nan 8.250 nan 0.000 0.428 183 W N 4.678 125.987 121.300 0.016 0.000 2.529 183 W HA 0.373 5.059 4.660 0.042 0.000 0.321 183 W C 0.893 177.427 176.519 0.024 0.000 1.047 183 W CA -0.687 56.669 57.345 0.020 0.000 1.216 183 W CB 1.198 30.668 29.460 0.017 0.000 1.357 183 W HN 0.489 nan 8.180 nan 0.000 0.489 184 L N 1.724 123.119 121.223 0.287 0.000 2.189 184 L HA 0.153 4.514 4.340 0.035 0.000 0.199 184 L C 1.517 178.486 176.870 0.166 0.000 1.074 184 L CA 0.748 55.696 54.840 0.180 0.000 0.783 184 L CB -0.450 41.693 42.059 0.141 0.000 0.955 184 L HN 0.236 nan 8.230 nan 0.000 0.460 185 K N 0.000 120.510 120.400 0.183 0.000 2.780 185 K HA 0.000 4.341 4.320 0.035 0.000 0.191 185 K CA 0.000 56.356 56.287 0.116 0.000 0.838 185 K CB 0.000 32.555 32.500 0.091 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543