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 3k0z_1_A DATA FIRST_RESID 28 DATA SEQUENCE EVQLLKEXPK PKAXTIDPSL SQKEATEXVH AAQRFYAFWD TGKEELIPQT DATA SEQUENCE VTENFFDHTL PKGRPQGTEG LKFAAQNFRK IVPNIHCEIE DLLVVGDKVT DATA SEQUENCE ARLSFTGTHN DKKIDFFAID ILHVKDGKIT EDWHLEDNLT LKQQLGLIA 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.604 176.600 0.006 0.000 1.382 28 E CA 0.000 56.405 56.400 0.008 0.000 0.976 28 E CB 0.000 29.707 29.700 0.012 0.000 0.812 29 V N 2.251 122.171 119.914 0.010 0.000 2.439 29 V HA 0.172 4.292 4.120 0.000 0.000 0.282 29 V C 0.162 176.281 176.094 0.041 0.000 1.039 29 V CA -0.288 62.016 62.300 0.007 0.000 0.913 29 V CB 1.420 33.244 31.823 0.000 0.000 0.983 29 V HN 0.556 nan 8.190 nan 0.000 0.460 30 Q N 4.555 124.389 119.800 0.056 0.000 2.337 30 Q HA 0.417 4.757 4.340 0.000 0.000 0.255 30 Q C -0.848 175.281 176.000 0.215 0.000 0.997 30 Q CA -0.394 55.470 55.803 0.101 0.000 0.925 30 Q CB 0.661 29.453 28.738 0.090 0.000 1.212 30 Q HN 0.661 nan 8.270 nan 0.000 0.436 31 L N 3.980 125.301 121.223 0.163 0.000 2.436 31 L HA 0.233 4.573 4.340 0.000 0.000 0.265 31 L C 0.134 177.048 176.870 0.073 0.000 1.168 31 L CA -0.498 54.447 54.840 0.175 0.000 0.815 31 L CB 0.488 42.605 42.059 0.098 0.000 1.109 31 L HN 0.552 nan 8.230 nan 0.000 0.462 32 L N 1.951 123.127 121.223 -0.079 0.000 2.380 32 L HA 0.131 4.472 4.340 0.000 0.000 0.273 32 L C 0.383 177.214 176.870 -0.066 0.000 1.138 32 L CA -0.168 54.564 54.840 -0.180 0.000 0.832 32 L CB 0.704 42.556 42.059 -0.343 0.000 1.124 32 L HN 0.484 nan 8.230 nan 0.000 0.454 33 K N 2.320 122.691 120.400 -0.049 0.000 2.126 33 K HA 0.367 4.687 4.320 0.000 0.000 0.257 33 K C -0.279 176.307 176.600 -0.024 0.000 1.007 33 K CA -0.634 55.639 56.287 -0.023 0.000 0.928 33 K CB 1.100 33.591 32.500 -0.014 0.000 1.013 33 K HN 0.829 nan 8.250 nan 0.000 0.473 37 K N 2.647 123.064 120.400 0.028 0.000 2.213 37 K HA 0.561 4.881 4.320 0.000 0.000 0.270 37 K C -2.578 174.034 176.600 0.020 0.000 1.002 37 K CA -1.885 54.422 56.287 0.033 0.000 0.868 37 K CB 1.271 33.785 32.500 0.023 0.000 1.093 37 K HN 0.174 nan 8.250 nan 0.000 0.454 38 P HA 0.005 nan 4.420 nan 0.000 0.265 38 P C -0.258 177.042 177.300 0.001 0.000 1.193 38 P CA 0.046 63.154 63.100 0.013 0.000 0.765 38 P CB 0.629 32.350 31.700 0.035 0.000 0.823 39 K N 1.520 121.909 120.400 -0.018 0.000 2.305 39 K HA 0.247 4.567 4.320 0.000 0.000 0.199 39 K C 0.783 177.375 176.600 -0.014 0.000 1.047 39 K CA 0.542 56.817 56.287 -0.020 0.000 0.976 39 K CB 0.236 32.715 32.500 -0.035 0.000 0.765 39 K HN 0.535 nan 8.250 nan 0.000 0.474 43 I N 2.702 123.283 120.570 0.018 0.000 2.362 43 I HA 0.304 4.474 4.170 0.000 0.000 0.289 43 I C 0.365 176.491 176.117 0.014 0.000 0.994 43 I CA -0.635 60.677 61.300 0.019 0.000 1.158 43 I CB 1.555 39.564 38.000 0.016 0.000 1.315 43 I HN 0.698 nan 8.210 nan 0.000 0.451 44 D N 9.601 130.011 120.400 0.016 0.000 2.502 44 D HA -0.004 4.636 4.640 0.000 0.000 0.249 44 D C -1.670 174.636 176.300 0.010 0.000 1.188 44 D CA -1.129 52.878 54.000 0.012 0.000 0.890 44 D CB 1.279 42.088 40.800 0.015 0.000 1.140 44 D HN 0.222 nan 8.370 nan 0.000 0.505 45 P HA -0.115 nan 4.420 nan 0.000 0.225 45 P C 1.159 178.463 177.300 0.005 0.000 1.148 45 P CA 0.946 64.049 63.100 0.006 0.000 0.779 45 P CB 0.060 31.763 31.700 0.005 0.000 0.780 46 S N -1.578 114.126 115.700 0.006 0.000 2.496 46 S HA 0.018 4.488 4.470 0.000 0.000 0.224 46 S C 0.823 175.427 174.600 0.007 0.000 0.996 46 S CA 0.046 58.250 58.200 0.006 0.000 0.927 46 S CB -1.124 62.080 63.200 0.007 0.000 0.774 46 S HN 0.022 nan 8.310 nan 0.000 0.524 47 L N 3.484 124.711 121.223 0.008 0.000 2.416 47 L HA 0.262 4.602 4.340 0.000 0.000 0.272 47 L C 0.975 177.847 176.870 0.003 0.000 1.161 47 L CA -0.524 54.321 54.840 0.008 0.000 0.845 47 L CB 0.622 42.687 42.059 0.010 0.000 1.119 47 L HN 0.354 nan 8.230 nan 0.000 0.464 48 S N 2.103 117.804 115.700 0.001 0.000 2.584 48 S HA 0.025 4.495 4.470 0.000 0.000 0.270 48 S C 0.893 175.487 174.600 -0.009 0.000 1.346 48 S CA -0.581 57.617 58.200 -0.003 0.000 1.018 48 S CB 1.149 64.347 63.200 -0.003 0.000 0.899 48 S HN 0.625 nan 8.310 nan 0.000 0.542 49 Q N 1.344 121.137 119.800 -0.011 0.000 2.077 49 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 49 Q C 2.131 178.110 176.000 -0.035 0.000 0.989 49 Q CA 2.301 58.092 55.803 -0.020 0.000 0.853 49 Q CB -0.567 28.162 28.738 -0.015 0.000 0.907 49 Q HN 0.950 nan 8.270 nan 0.000 0.418 50 K N 0.793 121.176 120.400 -0.028 0.000 2.057 50 K HA -0.168 4.152 4.320 0.000 0.000 0.207 50 K C 1.792 178.368 176.600 -0.040 0.000 1.049 50 K CA 1.527 57.793 56.287 -0.036 0.000 0.931 50 K CB 0.044 32.532 32.500 -0.019 0.000 0.714 50 K HN 0.180 nan 8.250 nan 0.000 0.440 51 E N 0.154 120.340 120.200 -0.023 0.000 2.051 51 E HA -0.183 4.167 4.350 0.000 0.000 0.192 51 E C 2.052 178.640 176.600 -0.020 0.000 0.991 51 E CA 1.131 57.523 56.400 -0.013 0.000 0.799 51 E CB -0.173 29.528 29.700 0.001 0.000 0.748 51 E HN 0.472 nan 8.360 nan 0.000 0.449 52 A N 0.892 123.697 122.820 -0.024 0.000 1.902 52 A HA -0.180 4.140 4.320 0.000 0.000 0.217 52 A C 2.372 179.916 177.584 -0.066 0.000 1.181 52 A CA 1.894 53.916 52.037 -0.025 0.000 0.623 52 A CB -0.849 18.141 19.000 -0.017 0.000 0.818 52 A HN 0.179 nan 8.150 nan 0.000 0.443 53 T N 0.652 115.130 114.554 -0.127 0.000 2.777 53 T HA -0.070 4.280 4.350 0.000 0.000 0.266 53 T C 1.095 175.575 174.700 -0.366 0.000 1.040 53 T CA 1.158 63.075 62.100 -0.305 0.000 1.141 53 T CB -0.336 68.336 68.868 -0.326 0.000 0.868 53 T HN 0.860 nan 8.240 nan 0.000 0.444 57 H N 0.722 119.830 119.070 0.064 0.000 2.387 57 H HA -0.043 4.514 4.556 0.000 0.000 0.299 57 H C 2.233 177.596 175.328 0.058 0.000 1.090 57 H CA 1.318 57.399 56.048 0.056 0.000 1.332 57 H CB 0.283 30.067 29.762 0.037 0.000 1.386 57 H HN 0.532 nan 8.280 nan 0.000 0.516 58 A N 1.228 124.154 122.820 0.177 0.000 1.902 58 A HA -0.115 4.205 4.320 0.000 0.000 0.217 58 A C 2.579 180.230 177.584 0.110 0.000 1.181 58 A CA 1.301 53.395 52.037 0.094 0.000 0.623 58 A CB -0.760 18.267 19.000 0.046 0.000 0.818 58 A HN 0.454 nan 8.150 nan 0.000 0.443 59 A N -0.729 122.193 122.820 0.170 0.000 1.902 59 A HA -0.218 4.102 4.320 0.000 0.000 0.217 59 A C 2.136 179.909 177.584 0.315 0.000 1.181 59 A CA 1.653 53.856 52.037 0.277 0.000 0.623 59 A CB -0.597 18.608 19.000 0.342 0.000 0.818 59 A HN 0.641 nan 8.150 nan 0.000 0.443 60 Q N -0.783 119.165 119.800 0.246 0.000 2.084 60 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 60 Q C 2.383 178.466 176.000 0.139 0.000 0.978 60 Q CA 1.555 57.479 55.803 0.202 0.000 0.844 60 Q CB -0.179 28.635 28.738 0.128 0.000 0.898 60 Q HN 0.620 nan 8.270 nan 0.000 0.426 61 R N -0.536 120.021 120.500 0.095 0.000 2.092 61 R HA -0.106 4.234 4.340 0.000 0.000 0.231 61 R C 2.094 178.423 176.300 0.047 0.000 1.119 61 R CA 0.982 57.112 56.100 0.049 0.000 0.970 61 R CB -0.271 30.041 30.300 0.020 0.000 0.864 61 R HN 0.183 nan 8.270 nan 0.000 0.440 62 F N 0.487 120.329 119.950 -0.181 0.000 2.102 62 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 62 F C 1.576 177.155 175.800 -0.369 0.000 1.105 62 F CA 1.384 59.167 58.000 -0.361 0.000 1.239 62 F CB -0.289 38.422 39.000 -0.481 0.000 0.991 62 F HN -0.063 nan 8.300 nan 0.000 0.474 63 Y N -0.319 120.122 120.300 0.234 0.000 2.457 63 Y HA 0.118 4.668 4.550 0.000 0.000 0.292 63 Y C 2.457 178.394 175.900 0.062 0.000 1.125 63 Y CA 0.582 58.779 58.100 0.162 0.000 1.254 63 Y CB -1.406 37.133 38.460 0.132 0.000 1.012 63 Y HN 0.106 nan 8.280 nan 0.000 0.555 64 A N 0.206 123.089 122.820 0.105 0.000 1.908 64 A HA -0.236 4.084 4.320 0.000 0.000 0.218 64 A C 2.089 179.663 177.584 -0.016 0.000 1.181 64 A CA 1.690 53.754 52.037 0.045 0.000 0.627 64 A CB -1.240 17.782 19.000 0.035 0.000 0.818 64 A HN 0.480 nan 8.150 nan 0.000 0.445 65 F N -0.797 119.016 119.950 -0.229 0.000 2.102 65 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 65 F C 1.994 177.588 175.800 -0.343 0.000 1.105 65 F CA 1.537 59.316 58.000 -0.369 0.000 1.239 65 F CB -0.685 37.950 39.000 -0.608 0.000 0.991 65 F HN 0.390 nan 8.300 nan 0.000 0.474 66 W N 0.608 121.669 121.300 -0.399 0.000 2.374 66 W HA -0.182 4.478 4.660 0.000 0.000 0.288 66 W C 2.289 178.651 176.519 -0.263 0.000 1.218 66 W CA 1.029 58.139 57.345 -0.392 0.000 1.245 66 W CB -0.531 28.861 29.460 -0.113 0.000 1.126 66 W HN 0.106 nan 8.180 nan 0.000 0.545 67 D N -0.689 119.727 120.400 0.027 0.000 2.183 67 D HA -0.148 4.492 4.640 0.000 0.000 0.203 67 D C 2.180 178.433 176.300 -0.077 0.000 0.969 67 D CA 2.099 56.097 54.000 -0.002 0.000 0.842 67 D CB -0.056 40.758 40.800 0.024 0.000 0.957 67 D HN 0.096 nan 8.370 nan 0.000 0.484 68 T N -4.839 109.627 114.554 -0.147 0.000 2.978 68 T HA 0.306 4.656 4.350 0.000 0.000 0.248 68 T C 1.775 176.349 174.700 -0.210 0.000 1.018 68 T CA 0.656 62.675 62.100 -0.135 0.000 1.026 68 T CB 0.356 69.180 68.868 -0.074 0.000 1.032 68 T HN 0.156 nan 8.240 nan 0.000 0.485 69 G N 1.424 109.952 108.800 -0.454 0.000 2.155 69 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 69 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 69 G C 0.160 174.985 174.900 -0.125 0.000 0.983 69 G CA 0.260 45.063 45.100 -0.493 0.000 0.676 69 G HN 0.720 nan 8.290 nan 0.000 0.528 70 K N 0.570 120.964 120.400 -0.010 0.000 2.237 70 K HA 0.306 4.626 4.320 0.000 0.000 0.283 70 K C 1.490 178.215 176.600 0.208 0.000 1.080 70 K CA 0.461 56.802 56.287 0.090 0.000 0.965 70 K CB 0.637 33.164 32.500 0.045 0.000 1.098 70 K HN 0.669 nan 8.250 nan 0.000 0.434 71 E N 1.442 121.738 120.200 0.158 0.000 2.265 71 E HA -0.227 4.123 4.350 0.000 0.000 0.196 71 E C 1.947 178.506 176.600 -0.067 0.000 0.996 71 E CA 1.101 57.532 56.400 0.052 0.000 0.832 71 E CB 0.180 29.899 29.700 0.033 0.000 0.756 71 E HN 0.681 nan 8.360 nan 0.000 0.491 72 E N 1.306 121.489 120.200 -0.029 0.000 2.338 72 E HA -0.182 4.168 4.350 0.000 0.000 0.197 72 E C 1.882 178.437 176.600 -0.076 0.000 1.007 72 E CA 0.685 57.055 56.400 -0.050 0.000 0.849 72 E CB -0.282 29.402 29.700 -0.027 0.000 0.774 72 E HN 0.369 nan 8.360 nan 0.000 0.506 73 L N 0.463 121.638 121.223 -0.080 0.000 2.217 73 L HA -0.057 4.283 4.340 0.000 0.000 0.211 73 L C 2.630 179.373 176.870 -0.212 0.000 1.107 73 L CA 0.574 55.350 54.840 -0.107 0.000 0.783 73 L CB -0.361 41.672 42.059 -0.044 0.000 0.919 73 L HN 0.059 nan 8.230 nan 0.000 0.442 74 I N 0.642 121.004 120.570 -0.348 0.000 2.091 74 I HA -0.229 3.941 4.170 0.000 0.000 0.239 74 I C -0.337 175.623 176.117 -0.261 0.000 1.061 74 I CA 1.582 62.620 61.300 -0.437 0.000 1.317 74 I CB -1.525 36.143 38.000 -0.554 0.000 1.031 74 I HN 0.234 nan 8.210 nan 0.000 0.401 75 P HA -0.138 nan 4.420 nan 0.000 0.230 75 P C 1.033 178.275 177.300 -0.096 0.000 1.158 75 P CA 1.268 64.295 63.100 -0.123 0.000 0.769 75 P CB -0.113 31.534 31.700 -0.090 0.000 0.807 76 Q N -1.342 118.399 119.800 -0.099 0.000 2.425 76 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 76 Q C 1.113 177.073 176.000 -0.067 0.000 0.933 76 Q CA 0.952 56.715 55.803 -0.067 0.000 0.939 76 Q CB 0.050 28.756 28.738 -0.053 0.000 1.044 76 Q HN 0.247 nan 8.270 nan 0.000 0.513 77 T N -0.823 113.667 114.554 -0.106 0.000 3.058 77 T HA 0.118 4.468 4.350 0.000 0.000 0.247 77 T C 0.445 175.056 174.700 -0.148 0.000 0.987 77 T CA 0.201 62.237 62.100 -0.106 0.000 1.062 77 T CB 0.647 69.453 68.868 -0.104 0.000 1.048 77 T HN 0.164 nan 8.240 nan 0.000 0.468 78 V N 1.731 121.528 119.914 -0.194 0.000 2.919 78 V HA 0.828 4.948 4.120 0.000 0.000 0.316 78 V C 0.053 176.100 176.094 -0.077 0.000 1.077 78 V CA -0.967 61.222 62.300 -0.185 0.000 0.977 78 V CB 1.355 32.916 31.823 -0.436 0.000 1.039 78 V HN 0.403 nan 8.190 nan 0.000 0.441 79 T N -0.463 114.098 114.554 0.011 0.000 2.828 79 T HA 0.252 4.602 4.350 0.000 0.000 0.290 79 T C 1.169 175.894 174.700 0.043 0.000 1.019 79 T CA 0.405 62.518 62.100 0.021 0.000 1.031 79 T CB 1.171 70.057 68.868 0.031 0.000 1.001 79 T HN 1.379 nan 8.240 nan 0.000 0.531 80 E N 0.376 120.588 120.200 0.020 0.000 2.204 80 E HA -0.198 4.152 4.350 0.000 0.000 0.195 80 E C 1.201 177.834 176.600 0.055 0.000 0.990 80 E CA 1.314 57.727 56.400 0.021 0.000 0.821 80 E CB -1.321 28.381 29.700 0.004 0.000 0.750 80 E HN 0.981 nan 8.360 nan 0.000 0.477 81 N N -0.557 118.181 118.700 0.062 0.000 2.327 81 N HA 0.087 4.827 4.740 0.000 0.000 0.231 81 N C 0.071 175.642 175.510 0.102 0.000 1.130 81 N CA -0.684 52.407 53.050 0.069 0.000 0.845 81 N CB -0.363 38.141 38.487 0.028 0.000 1.073 81 N HN 0.285 nan 8.380 nan 0.000 0.496 82 F N 1.925 121.870 119.950 -0.009 0.000 2.623 82 F HA 0.076 4.603 4.527 0.000 0.000 0.386 82 F C -0.611 175.204 175.800 0.026 0.000 1.068 82 F CA 0.042 58.033 58.000 -0.014 0.000 1.265 82 F CB 0.214 39.183 39.000 -0.052 0.000 1.026 82 F HN 0.095 nan 8.300 nan 0.000 0.568 83 F N 6.681 125.958 119.950 -1.122 0.000 2.536 83 F HA 0.251 4.778 4.527 -0.000 0.000 0.322 83 F C -1.011 174.067 175.800 -1.203 0.000 1.144 83 F CA -1.035 56.406 58.000 -0.932 0.000 0.924 83 F CB 0.719 39.337 39.000 -0.636 0.000 1.181 83 F HN 0.454 nan 8.300 nan 0.000 0.438 84 D N 4.585 124.261 120.400 -1.206 0.000 2.347 84 D HA 0.130 4.770 4.640 0.000 0.000 0.235 84 D C 0.899 176.787 176.300 -0.687 0.000 1.149 84 D CA 0.151 53.746 54.000 -0.675 0.000 0.850 84 D CB 0.497 41.184 40.800 -0.188 0.000 1.061 84 D HN 0.617 nan 8.370 nan 0.000 0.487 85 H N 2.181 121.047 119.070 -0.341 0.000 2.546 85 H HA 0.009 4.565 4.556 0.000 0.000 0.277 85 H C 0.438 175.732 175.328 -0.057 0.000 1.004 85 H CA 0.939 56.893 56.048 -0.156 0.000 1.231 85 H CB 0.364 29.871 29.762 -0.425 0.000 1.382 85 H HN 0.386 nan 8.280 nan 0.000 0.580 86 T N -0.961 113.595 114.554 0.004 0.000 3.658 86 T HA 0.235 4.585 4.350 0.000 0.000 0.245 86 T C -0.318 174.320 174.700 -0.104 0.000 1.292 86 T CA -0.643 61.440 62.100 -0.027 0.000 1.598 86 T CB -0.448 68.392 68.868 -0.047 0.000 0.861 86 T HN -0.111 nan 8.240 nan 0.000 0.663 87 L N 3.431 124.623 121.223 -0.053 0.000 2.369 87 L HA 0.476 4.816 4.340 0.000 0.000 0.279 87 L C -2.217 174.655 176.870 0.002 0.000 1.108 87 L CA -1.721 53.114 54.840 -0.008 0.000 0.852 87 L CB 0.173 42.184 42.059 -0.081 0.000 1.169 87 L HN 0.216 nan 8.230 nan 0.000 0.452 88 P HA 0.130 nan 4.420 nan 0.000 0.266 88 P C -0.751 176.567 177.300 0.031 0.000 1.193 88 P CA 0.012 63.133 63.100 0.036 0.000 0.770 88 P CB 0.182 31.933 31.700 0.085 0.000 0.836 89 K N 1.588 121.997 120.400 0.014 0.000 2.451 89 K HA 0.406 4.726 4.320 0.000 0.000 0.280 89 K C 1.379 177.993 176.600 0.024 0.000 1.020 89 K CA 0.207 56.498 56.287 0.007 0.000 1.008 89 K CB -1.061 31.439 32.500 0.000 0.000 0.917 89 K HN 0.936 nan 8.250 nan 0.000 0.478 90 G N 0.648 109.448 108.800 -0.000 0.000 2.241 90 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 90 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 90 G C 0.497 175.358 174.900 -0.066 0.000 0.998 90 G CA 0.392 45.484 45.100 -0.013 0.000 0.621 90 G HN 0.967 nan 8.290 nan 0.000 0.519 91 R N 1.831 122.341 120.500 0.015 0.000 2.298 91 R HA 0.489 4.829 4.340 0.000 0.000 0.310 91 R C -2.199 174.058 176.300 -0.071 0.000 1.068 91 R CA -1.502 54.622 56.100 0.040 0.000 0.957 91 R CB 0.645 31.054 30.300 0.181 0.000 1.003 91 R HN 0.112 nan 8.270 nan 0.000 0.454 92 P HA -0.035 nan 4.420 nan 0.000 0.269 92 P C -1.046 176.225 177.300 -0.049 0.000 1.215 92 P CA -0.254 62.772 63.100 -0.124 0.000 0.780 92 P CB 0.630 32.243 31.700 -0.145 0.000 0.898 93 Q N 1.483 121.231 119.800 -0.086 0.000 2.394 93 Q HA 0.455 4.795 4.340 0.000 0.000 0.248 93 Q C 0.710 176.684 176.000 -0.044 0.000 0.992 93 Q CA 1.296 57.017 55.803 -0.138 0.000 0.888 93 Q CB -0.156 28.454 28.738 -0.214 0.000 1.257 93 Q HN 0.820 nan 8.270 nan 0.000 0.462 94 G N 1.165 109.955 108.800 -0.016 0.000 2.681 94 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 94 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 94 G C 0.608 175.648 174.900 0.234 0.000 1.353 94 G CA 0.408 45.593 45.100 0.141 0.000 0.872 94 G HN 1.147 nan 8.290 nan 0.000 0.557 95 T N -2.147 112.503 114.554 0.160 0.000 2.759 95 T HA -0.070 4.280 4.350 0.000 0.000 0.269 95 T C 1.812 176.513 174.700 0.001 0.000 1.042 95 T CA 2.167 64.274 62.100 0.011 0.000 1.140 95 T CB -0.245 68.592 68.868 -0.051 0.000 0.864 95 T HN 0.601 nan 8.240 nan 0.000 0.455 96 E N 1.421 121.643 120.200 0.036 0.000 2.160 96 E HA -0.054 4.296 4.350 0.000 0.000 0.195 96 E C 2.495 179.164 176.600 0.115 0.000 0.991 96 E CA 1.308 57.739 56.400 0.052 0.000 0.810 96 E CB -0.859 28.863 29.700 0.036 0.000 0.742 96 E HN 0.747 nan 8.360 nan 0.000 0.466 97 G N 0.855 109.732 108.800 0.128 0.000 2.448 97 G HA2 -0.130 3.830 3.960 0.000 0.000 0.218 97 G HA3 -0.130 3.830 3.960 0.000 0.000 0.218 97 G C 1.730 176.811 174.900 0.302 0.000 1.135 97 G CA 0.088 45.315 45.100 0.211 0.000 0.784 97 G HN 0.133 nan 8.290 nan 0.000 0.543 98 L N -0.029 121.309 121.223 0.192 0.000 2.046 98 L HA -0.050 4.290 4.340 0.000 0.000 0.208 98 L C 2.935 179.934 176.870 0.215 0.000 1.077 98 L CA 1.288 56.205 54.840 0.128 0.000 0.747 98 L CB -0.309 41.584 42.059 -0.276 0.000 0.896 98 L HN 0.162 nan 8.230 nan 0.000 0.432 99 K N -0.478 120.012 120.400 0.149 0.000 2.057 99 K HA -0.204 4.116 4.320 0.000 0.000 0.207 99 K C 2.077 178.806 176.600 0.215 0.000 1.049 99 K CA 1.539 57.945 56.287 0.197 0.000 0.931 99 K CB -0.347 32.218 32.500 0.107 0.000 0.714 99 K HN 0.080 nan 8.250 nan 0.000 0.440 100 F N 1.901 121.921 119.950 0.116 0.000 2.069 100 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 100 F C 2.252 178.143 175.800 0.150 0.000 1.113 100 F CA 1.591 59.657 58.000 0.111 0.000 1.214 100 F CB -0.419 38.637 39.000 0.093 0.000 0.978 100 F HN -0.014 nan 8.300 nan 0.000 0.474 101 A N 0.433 123.411 122.820 0.262 0.000 1.902 101 A HA -0.073 4.247 4.320 0.000 0.000 0.217 101 A C 2.414 180.103 177.584 0.177 0.000 1.181 101 A CA 1.904 54.084 52.037 0.239 0.000 0.623 101 A CB -1.621 17.677 19.000 0.497 0.000 0.818 101 A HN 0.547 nan 8.150 nan 0.000 0.443 102 A N -0.697 122.239 122.820 0.193 0.000 1.877 102 A HA -0.226 4.094 4.320 0.000 0.000 0.216 102 A C 2.146 179.727 177.584 -0.004 0.000 1.186 102 A CA 1.743 53.802 52.037 0.037 0.000 0.620 102 A CB -0.583 18.277 19.000 -0.233 0.000 0.822 102 A HN 0.663 nan 8.150 nan 0.000 0.443 103 Q N -1.085 118.685 119.800 -0.051 0.000 2.083 103 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 103 Q C 2.107 178.025 176.000 -0.137 0.000 0.969 103 Q CA 1.389 57.141 55.803 -0.085 0.000 0.838 103 Q CB -0.237 28.445 28.738 -0.093 0.000 0.900 103 Q HN 0.747 nan 8.270 nan 0.000 0.436 104 N N 0.510 119.040 118.700 -0.284 0.000 2.106 104 N HA -0.179 4.561 4.740 0.000 0.000 0.188 104 N C 1.372 176.806 175.510 -0.127 0.000 1.029 104 N CA 1.016 53.861 53.050 -0.342 0.000 0.848 104 N CB -0.232 37.831 38.487 -0.707 0.000 1.007 104 N HN 0.154 nan 8.380 nan 0.000 0.423 105 F N 1.216 121.069 119.950 -0.162 0.000 2.126 105 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 105 F C 2.178 177.928 175.800 -0.083 0.000 1.096 105 F CA 1.390 59.325 58.000 -0.109 0.000 1.255 105 F CB -0.081 38.869 39.000 -0.084 0.000 0.997 105 F HN 0.017 nan 8.300 nan 0.000 0.479 106 R N 0.109 120.677 120.500 0.112 0.000 2.237 106 R HA -0.095 4.245 4.340 0.000 0.000 0.219 106 R C 1.960 178.237 176.300 -0.037 0.000 1.080 106 R CA 0.896 57.023 56.100 0.046 0.000 0.995 106 R CB -0.176 30.150 30.300 0.043 0.000 0.875 106 R HN 0.299 nan 8.270 nan 0.000 0.462 107 K N 0.031 120.385 120.400 -0.077 0.000 2.211 107 K HA -0.064 4.256 4.320 0.000 0.000 0.203 107 K C 1.510 178.058 176.600 -0.087 0.000 1.050 107 K CA 0.870 57.111 56.287 -0.077 0.000 0.945 107 K CB 0.197 32.645 32.500 -0.086 0.000 0.732 107 K HN 0.142 nan 8.250 nan 0.000 0.451 108 I N -0.329 120.145 120.570 -0.160 0.000 3.039 108 I HA -0.011 4.159 4.170 0.000 0.000 0.270 108 I C 0.721 176.778 176.117 -0.100 0.000 1.150 108 I CA 0.701 61.909 61.300 -0.154 0.000 1.448 108 I CB 0.390 38.209 38.000 -0.302 0.000 1.197 108 I HN -0.263 nan 8.210 nan 0.000 0.450 109 V N 4.343 124.122 119.914 -0.225 0.000 2.313 109 V HA 0.222 4.342 4.120 0.000 0.000 0.262 109 V C -1.621 174.501 176.094 0.047 0.000 1.011 109 V CA -0.717 61.542 62.300 -0.069 0.000 0.858 109 V CB 1.158 32.889 31.823 -0.155 0.000 1.104 109 V HN 0.056 nan 8.190 nan 0.000 0.456 110 P HA -0.054 nan 4.420 nan 0.000 0.222 110 P C 0.636 177.953 177.300 0.028 0.000 1.153 110 P CA 0.799 63.923 63.100 0.040 0.000 0.798 110 P CB 0.295 32.004 31.700 0.016 0.000 0.796 111 N N 0.487 119.218 118.700 0.051 0.000 2.807 111 N HA 0.244 4.984 4.740 0.000 0.000 0.259 111 N C -1.034 174.495 175.510 0.031 0.000 1.149 111 N CA -0.309 52.769 53.050 0.045 0.000 1.042 111 N CB -0.922 37.636 38.487 0.118 0.000 1.367 111 N HN -0.066 nan 8.380 nan 0.000 0.516 112 I N 2.253 122.708 120.570 -0.191 0.000 2.769 112 I HA 0.443 4.613 4.170 0.000 0.000 0.298 112 I C -1.382 174.395 176.117 -0.567 0.000 1.128 112 I CA -0.592 60.640 61.300 -0.112 0.000 1.031 112 I CB 1.613 39.734 38.000 0.202 0.000 1.235 112 I HN 0.433 nan 8.210 nan 0.000 0.423 113 H N 4.936 124.067 119.070 0.101 0.000 2.894 113 H HA 0.424 4.980 4.556 0.000 0.000 0.367 113 H C -1.434 173.844 175.328 -0.084 0.000 1.144 113 H CA -0.573 55.484 56.048 0.016 0.000 1.180 113 H CB 1.886 31.646 29.762 -0.003 0.000 1.758 113 H HN 0.673 nan 8.280 nan 0.000 0.541 114 C N 3.138 122.390 119.300 -0.080 0.000 2.379 114 C HA 0.493 4.953 4.460 0.000 0.000 0.323 114 C C -0.419 174.405 174.990 -0.277 0.000 1.262 114 C CA -0.189 58.570 59.018 -0.431 0.000 1.581 114 C CB 0.093 27.602 27.740 -0.385 0.000 2.221 114 C HN 0.818 nan 8.230 nan 0.000 0.497 115 E N 4.116 124.102 120.200 -0.357 0.000 2.288 115 E HA 0.463 4.813 4.350 0.000 0.000 0.268 115 E C -1.073 175.361 176.600 -0.275 0.000 0.885 115 E CA -0.596 55.670 56.400 -0.224 0.000 0.767 115 E CB 2.069 31.672 29.700 -0.162 0.000 1.220 115 E HN 0.658 nan 8.360 nan 0.000 0.427 116 I N 3.228 123.684 120.570 -0.189 0.000 2.301 116 I HA 0.041 4.211 4.170 0.000 0.000 0.292 116 I C 1.238 177.279 176.117 -0.127 0.000 1.046 116 I CA -0.180 61.000 61.300 -0.199 0.000 1.282 116 I CB 0.628 38.563 38.000 -0.109 0.000 1.409 116 I HN 0.437 nan 8.210 nan 0.000 0.484 117 E N 3.157 123.277 120.200 -0.133 0.000 2.112 117 E HA -0.032 4.318 4.350 0.000 0.000 0.190 117 E C -0.007 176.557 176.600 -0.059 0.000 0.979 117 E CA 1.000 57.346 56.400 -0.089 0.000 0.814 117 E CB 0.172 29.818 29.700 -0.090 0.000 0.762 117 E HN 0.577 nan 8.360 nan 0.000 0.460 118 D N -0.896 119.473 120.400 -0.052 0.000 2.803 118 D HA 0.334 4.974 4.640 0.000 0.000 0.218 118 D C -1.908 174.391 176.300 -0.001 0.000 1.245 118 D CA -0.597 53.390 54.000 -0.021 0.000 0.821 118 D CB 1.485 42.273 40.800 -0.019 0.000 1.626 118 D HN -0.154 nan 8.370 nan 0.000 0.487 119 L N 3.187 124.424 121.223 0.023 0.000 2.406 119 L HA 0.570 4.910 4.340 0.000 0.000 0.272 119 L C -1.396 175.506 176.870 0.052 0.000 0.980 119 L CA -0.417 54.456 54.840 0.054 0.000 0.831 119 L CB 1.502 43.606 42.059 0.074 0.000 1.253 119 L HN 0.425 nan 8.230 nan 0.000 0.406 120 L N 5.812 127.072 121.223 0.061 0.000 2.298 120 L HA 0.655 4.995 4.340 0.000 0.000 0.284 120 L C -0.866 176.040 176.870 0.058 0.000 1.013 120 L CA -0.855 54.014 54.840 0.049 0.000 0.824 120 L CB 1.705 43.788 42.059 0.040 0.000 1.221 120 L HN 0.212 nan 8.230 nan 0.000 0.418 121 V N 4.389 124.333 119.914 0.049 0.000 2.378 121 V HA 0.600 4.720 4.120 0.000 0.000 0.288 121 V C -0.334 175.783 176.094 0.039 0.000 1.016 121 V CA -0.617 61.715 62.300 0.053 0.000 0.840 121 V CB 2.258 34.113 31.823 0.053 0.000 0.994 121 V HN 0.505 nan 8.190 nan 0.000 0.431 122 V N 4.672 124.611 119.914 0.041 0.000 2.924 122 V HA 0.801 4.922 4.120 0.000 0.000 0.300 122 V C 0.617 176.730 176.094 0.032 0.000 1.227 122 V CA 0.709 63.026 62.300 0.028 0.000 0.954 122 V CB 1.463 33.295 31.823 0.016 0.000 1.055 122 V HN 1.336 nan 8.190 nan 0.000 0.429 123 G N 5.790 114.609 108.800 0.031 0.000 2.629 123 G HA2 -0.277 3.683 3.960 0.000 0.000 0.313 123 G HA3 -0.277 3.683 3.960 0.000 0.000 0.313 123 G C 0.260 175.200 174.900 0.068 0.000 1.217 123 G CA 0.872 45.996 45.100 0.040 0.000 0.994 123 G HN 0.883 nan 8.290 nan 0.000 0.549 124 D N 1.744 122.204 120.400 0.100 0.000 2.424 124 D HA 0.270 4.910 4.640 0.000 0.000 0.220 124 D C 0.591 177.018 176.300 0.213 0.000 1.150 124 D CA 0.371 54.476 54.000 0.175 0.000 0.831 124 D CB 0.423 41.392 40.800 0.282 0.000 0.981 124 D HN 0.282 nan 8.370 nan 0.000 0.500 125 K N 0.549 121.017 120.400 0.113 0.000 2.316 125 K HA 0.583 4.903 4.320 0.000 0.000 0.251 125 K C -0.686 175.978 176.600 0.107 0.000 0.934 125 K CA -0.843 55.503 56.287 0.098 0.000 0.802 125 K CB 3.389 35.889 32.500 -0.000 0.000 1.171 125 K HN -0.251 nan 8.250 nan 0.000 0.426 126 V N 1.815 121.816 119.914 0.144 0.000 2.531 126 V HA 0.295 4.415 4.120 0.000 0.000 0.301 126 V C -0.447 175.750 176.094 0.171 0.000 1.034 126 V CA -0.746 61.643 62.300 0.148 0.000 0.865 126 V CB 2.065 33.991 31.823 0.171 0.000 0.995 126 V HN 0.744 nan 8.190 nan 0.000 0.424 127 T N 4.290 118.928 114.554 0.139 0.000 2.767 127 T HA 0.733 5.083 4.350 0.000 0.000 0.284 127 T C -0.012 174.775 174.700 0.146 0.000 0.973 127 T CA -0.252 61.936 62.100 0.147 0.000 0.996 127 T CB 1.508 70.434 68.868 0.097 0.000 0.927 127 T HN 0.925 nan 8.240 nan 0.000 0.456 128 A N 3.449 126.374 122.820 0.175 0.000 2.342 128 A HA 0.768 5.088 4.320 0.000 0.000 0.323 128 A C -0.171 177.438 177.584 0.041 0.000 1.125 128 A CA -0.894 51.196 52.037 0.088 0.000 0.785 128 A CB 1.019 20.064 19.000 0.075 0.000 1.221 128 A HN 0.796 nan 8.150 nan 0.000 0.463 129 R N 2.994 123.485 120.500 -0.016 0.000 2.343 129 R HA 0.576 4.916 4.340 0.000 0.000 0.320 129 R C -1.379 174.862 176.300 -0.099 0.000 0.956 129 R CA -0.542 55.562 56.100 0.006 0.000 0.836 129 R CB 0.568 30.878 30.300 0.017 0.000 1.151 129 R HN 0.565 nan 8.270 nan 0.000 0.450 130 L N 2.753 123.922 121.223 -0.090 0.000 2.330 130 L HA 0.509 4.849 4.340 0.000 0.000 0.271 130 L C -0.051 176.709 176.870 -0.184 0.000 1.013 130 L CA -0.590 54.088 54.840 -0.270 0.000 0.816 130 L CB 1.651 43.456 42.059 -0.425 0.000 1.287 130 L HN 0.791 nan 8.230 nan 0.000 0.435 131 S N 0.604 116.096 115.700 -0.347 0.000 2.502 131 S HA 0.764 5.234 4.470 0.000 0.000 0.304 131 S C -0.923 173.352 174.600 -0.541 0.000 1.097 131 S CA -0.564 57.475 58.200 -0.267 0.000 1.045 131 S CB 1.198 64.307 63.200 -0.151 0.000 1.019 131 S HN 0.255 nan 8.310 nan 0.000 0.481 132 F N 1.854 121.527 119.950 -0.462 0.000 2.449 132 F HA 0.635 5.162 4.527 -0.000 0.000 0.342 132 F C 0.775 176.361 175.800 -0.358 0.000 1.127 132 F CA -0.217 57.447 58.000 -0.559 0.000 0.975 132 F CB 2.415 40.682 39.000 -1.222 0.000 1.146 132 F HN 0.826 nan 8.300 nan 0.000 0.444 133 T N -0.050 114.532 114.554 0.046 0.000 2.906 133 T HA 0.970 5.320 4.350 0.000 0.000 0.295 133 T C -0.273 174.571 174.700 0.240 0.000 1.061 133 T CA -0.532 61.641 62.100 0.121 0.000 1.000 133 T CB 2.074 70.984 68.868 0.069 0.000 1.103 133 T HN 0.980 nan 8.240 nan 0.000 0.486 134 G N 0.765 109.706 108.800 0.234 0.000 2.441 134 G HA2 0.599 4.559 3.960 0.000 0.000 0.225 134 G HA3 0.599 4.559 3.960 0.000 0.000 0.225 134 G C -0.779 174.241 174.900 0.200 0.000 1.200 134 G CA -0.009 45.251 45.100 0.267 0.000 0.947 134 G HN 1.665 nan 8.290 nan 0.000 0.484 135 T N -3.013 111.653 114.554 0.188 0.000 2.868 135 T HA 0.714 5.064 4.350 0.000 0.000 0.306 135 T C -1.379 173.430 174.700 0.182 0.000 1.224 135 T CA -0.482 61.711 62.100 0.156 0.000 1.012 135 T CB 2.327 71.258 68.868 0.105 0.000 1.221 135 T HN 1.576 nan 8.240 nan 0.000 0.499 136 H N 0.881 119.979 119.070 0.047 0.000 3.042 136 H HA 0.508 5.064 4.556 -0.000 0.000 0.345 136 H C 0.452 175.786 175.328 0.010 0.000 1.052 136 H CA 0.189 56.246 56.048 0.015 0.000 1.311 136 H CB 0.742 30.503 29.762 -0.002 0.000 1.810 136 H HN 0.858 nan 8.280 nan 0.000 0.505 137 N N 2.102 120.499 118.700 -0.505 0.000 1.149 137 N HA -0.328 4.412 4.740 0.000 0.000 0.118 137 N C 0.308 175.753 175.510 -0.108 0.000 0.756 137 N CA 2.240 55.110 53.050 -0.301 0.000 0.861 137 N CB -1.230 37.079 38.487 -0.296 0.000 1.099 137 N HN 0.854 nan 8.380 nan 0.000 0.597 138 D N 0.560 120.925 120.400 -0.058 0.000 2.722 138 D HA 0.408 5.048 4.640 0.000 0.000 0.239 138 D C -0.163 176.146 176.300 0.014 0.000 1.249 138 D CA 0.047 54.038 54.000 -0.016 0.000 0.830 138 D CB -0.090 40.702 40.800 -0.014 0.000 1.025 138 D HN 0.308 nan 8.370 nan 0.000 0.486 139 K N -0.687 119.735 120.400 0.036 0.000 2.426 139 K HA 0.788 5.108 4.320 0.000 0.000 0.251 139 K C 0.069 176.725 176.600 0.094 0.000 0.941 139 K CA -0.598 55.730 56.287 0.068 0.000 0.808 139 K CB 1.429 33.982 32.500 0.088 0.000 1.265 139 K HN 0.635 nan 8.250 nan 0.000 0.432 140 K N 1.750 122.204 120.400 0.090 0.000 2.322 140 K HA 0.460 4.780 4.320 0.000 0.000 0.283 140 K C 0.107 176.789 176.600 0.138 0.000 1.042 140 K CA -0.227 56.124 56.287 0.106 0.000 0.958 140 K CB 0.068 32.619 32.500 0.085 0.000 0.984 140 K HN 0.506 nan 8.250 nan 0.000 0.473 141 I N 2.595 123.269 120.570 0.174 0.000 2.377 141 I HA 0.455 4.625 4.170 0.000 0.000 0.293 141 I C -0.686 175.573 176.117 0.237 0.000 0.987 141 I CA -0.614 60.827 61.300 0.235 0.000 1.185 141 I CB 1.533 39.707 38.000 0.291 0.000 1.341 141 I HN 0.853 nan 8.210 nan 0.000 0.455 142 D N 7.603 128.172 120.400 0.281 0.000 2.419 142 D HA 0.384 5.024 4.640 0.000 0.000 0.219 142 D C -1.469 175.019 176.300 0.314 0.000 1.349 142 D CA -0.147 53.980 54.000 0.211 0.000 0.964 142 D CB 0.754 41.639 40.800 0.143 0.000 1.463 142 D HN 0.236 nan 8.370 nan 0.000 0.573 143 F N 1.689 121.758 119.950 0.197 0.000 2.643 143 F HA 0.837 5.364 4.527 -0.000 0.000 0.314 143 F C -1.588 174.396 175.800 0.306 0.000 1.096 143 F CA -1.409 56.713 58.000 0.202 0.000 0.953 143 F CB 0.965 40.012 39.000 0.079 0.000 1.345 143 F HN 0.028 nan 8.300 nan 0.000 0.468 144 F N 0.849 120.944 119.950 0.241 0.000 2.594 144 F HA 1.023 5.550 4.527 0.000 0.000 0.335 144 F C -0.914 175.046 175.800 0.267 0.000 1.058 144 F CA -1.291 56.797 58.000 0.146 0.000 0.981 144 F CB 1.414 40.459 39.000 0.075 0.000 1.289 144 F HN 0.914 nan 8.300 nan 0.000 0.490 145 A N 1.896 124.876 122.820 0.268 0.000 2.556 145 A HA 0.833 5.153 4.320 0.000 0.000 0.294 145 A C -1.598 176.148 177.584 0.270 0.000 1.091 145 A CA -0.849 51.291 52.037 0.171 0.000 0.704 145 A CB 1.388 20.561 19.000 0.288 0.000 1.300 145 A HN 0.813 nan 8.150 nan 0.000 0.406 146 I N 1.276 121.986 120.570 0.233 0.000 2.533 146 I HA 0.429 4.599 4.170 0.000 0.000 0.290 146 I C -1.480 174.801 176.117 0.273 0.000 1.056 146 I CA -0.620 60.823 61.300 0.239 0.000 1.057 146 I CB 2.403 40.544 38.000 0.235 0.000 1.240 146 I HN 0.503 nan 8.210 nan 0.000 0.423 147 D N 6.350 126.932 120.400 0.304 0.000 2.619 147 D HA 0.608 5.248 4.640 0.000 0.000 0.241 147 D C -0.641 175.882 176.300 0.372 0.000 1.087 147 D CA -0.174 54.075 54.000 0.416 0.000 0.851 147 D CB 2.791 43.921 40.800 0.549 0.000 1.474 147 D HN 0.261 nan 8.370 nan 0.000 0.478 148 I N 1.822 122.648 120.570 0.427 0.000 2.389 148 I HA 0.309 4.479 4.170 0.000 0.000 0.288 148 I C -0.608 175.818 176.117 0.515 0.000 0.999 148 I CA -0.620 60.916 61.300 0.393 0.000 1.129 148 I CB 1.090 39.272 38.000 0.304 0.000 1.288 148 I HN 0.059 nan 8.210 nan 0.000 0.444 149 L N 5.870 127.324 121.223 0.386 0.000 2.329 149 L HA 0.476 4.816 4.340 0.000 0.000 0.279 149 L C -0.283 176.805 176.870 0.363 0.000 1.014 149 L CA -0.656 54.383 54.840 0.332 0.000 0.814 149 L CB 1.475 43.655 42.059 0.201 0.000 1.257 149 L HN 0.563 nan 8.230 nan 0.000 0.424 150 H N 2.312 121.545 119.070 0.271 0.000 2.519 150 H HA 0.553 5.109 4.556 0.000 0.000 0.316 150 H C -1.187 174.217 175.328 0.127 0.000 1.065 150 H CA -0.765 55.421 56.048 0.230 0.000 1.264 150 H CB 1.385 31.312 29.762 0.276 0.000 1.413 150 H HN 0.301 nan 8.280 nan 0.000 0.465 151 V N 3.975 124.060 119.914 0.285 0.000 2.448 151 V HA 0.530 4.650 4.120 0.000 0.000 0.295 151 V C -0.088 176.039 176.094 0.055 0.000 1.025 151 V CA -0.770 61.599 62.300 0.115 0.000 0.859 151 V CB 1.026 32.912 31.823 0.104 0.000 0.988 151 V HN 0.812 nan 8.190 nan 0.000 0.431 152 K N 1.487 121.881 120.400 -0.009 0.000 2.426 152 K HA 0.573 4.893 4.320 0.000 0.000 0.254 152 K C -0.006 176.588 176.600 -0.011 0.000 0.936 152 K CA -0.558 55.712 56.287 -0.028 0.000 0.801 152 K CB 0.795 33.245 32.500 -0.083 0.000 1.139 152 K HN 0.784 nan 8.250 nan 0.000 0.424 153 D N 1.612 122.011 120.400 -0.001 0.000 2.708 153 D HA -0.205 4.435 4.640 0.000 0.000 0.236 153 D C 1.017 177.320 176.300 0.004 0.000 1.146 153 D CA 2.487 56.487 54.000 0.001 0.000 0.662 153 D CB -1.342 39.455 40.800 -0.005 0.000 1.059 153 D HN 1.974 nan 8.370 nan 0.000 0.428 154 G N -0.785 108.022 108.800 0.011 0.000 2.162 154 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 154 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 154 G C 0.260 175.167 174.900 0.011 0.000 0.976 154 G CA 0.851 45.962 45.100 0.017 0.000 0.655 154 G HN 0.498 nan 8.290 nan 0.000 0.533 155 K N -0.440 119.960 120.400 -0.001 0.000 2.385 155 K HA 0.630 4.950 4.320 0.000 0.000 0.248 155 K C -0.068 176.523 176.600 -0.016 0.000 0.955 155 K CA -1.095 55.181 56.287 -0.018 0.000 0.816 155 K CB 2.083 34.568 32.500 -0.025 0.000 1.250 155 K HN 0.129 nan 8.250 nan 0.000 0.434 156 I N 2.162 122.704 120.570 -0.047 0.000 2.396 156 I HA -0.034 4.136 4.170 0.000 0.000 0.289 156 I C 1.646 177.818 176.117 0.093 0.000 1.056 156 I CA 0.130 61.419 61.300 -0.019 0.000 1.365 156 I CB 1.048 38.925 38.000 -0.206 0.000 1.407 156 I HN 0.825 nan 8.210 nan 0.000 0.509 157 T N 1.716 116.324 114.554 0.091 0.000 3.039 157 T HA 0.148 4.498 4.350 0.000 0.000 0.250 157 T C 0.381 175.100 174.700 0.031 0.000 1.052 157 T CA 0.084 62.225 62.100 0.070 0.000 1.125 157 T CB 0.105 68.944 68.868 -0.049 0.000 0.908 157 T HN 0.740 nan 8.240 nan 0.000 0.473 158 E N 0.648 120.860 120.200 0.019 0.000 2.416 158 E HA 0.530 4.880 4.350 0.000 0.000 0.280 158 E C -2.083 174.435 176.600 -0.137 0.000 1.055 158 E CA -1.064 55.191 56.400 -0.243 0.000 0.825 158 E CB 1.349 30.947 29.700 -0.170 0.000 1.312 158 E HN 0.271 nan 8.360 nan 0.000 0.452 159 D N -0.044 120.168 120.400 -0.315 0.000 2.615 159 D HA 0.396 5.036 4.640 0.000 0.000 0.267 159 D C -1.236 174.980 176.300 -0.141 0.000 1.236 159 D CA -0.634 53.348 54.000 -0.030 0.000 0.839 159 D CB 0.982 41.971 40.800 0.315 0.000 1.380 159 D HN 0.558 nan 8.370 nan 0.000 0.433 160 W N 0.797 122.312 121.300 0.358 0.000 2.830 160 W HA 0.403 5.063 4.660 0.000 0.000 0.335 160 W C -0.594 176.115 176.519 0.317 0.000 1.043 160 W CA -0.665 56.847 57.345 0.279 0.000 1.239 160 W CB 1.516 31.073 29.460 0.162 0.000 1.378 160 W HN 0.690 nan 8.180 nan 0.000 0.456 161 H N 0.368 119.649 119.070 0.352 0.000 3.037 161 H HA 0.816 5.372 4.556 0.000 0.000 0.355 161 H C -2.223 173.210 175.328 0.174 0.000 1.263 161 H CA -1.133 55.078 56.048 0.272 0.000 1.129 161 H CB 2.230 32.165 29.762 0.289 0.000 1.861 161 H HN 0.184 nan 8.280 nan 0.000 0.546 162 L N 1.538 122.859 121.223 0.163 0.000 2.505 162 L HA 0.461 4.801 4.340 0.000 0.000 0.266 162 L C -1.362 175.537 176.870 0.049 0.000 0.954 162 L CA -0.417 54.443 54.840 0.032 0.000 0.852 162 L CB 2.081 44.150 42.059 0.017 0.000 1.282 162 L HN 0.899 nan 8.230 nan 0.000 0.403 163 E N 1.593 121.792 120.200 -0.003 0.000 2.202 163 E HA 0.353 4.703 4.350 0.000 0.000 0.272 163 E C -0.959 175.553 176.600 -0.147 0.000 0.951 163 E CA -0.494 55.888 56.400 -0.030 0.000 0.813 163 E CB 1.302 30.978 29.700 -0.040 0.000 1.151 163 E HN 0.346 nan 8.360 nan 0.000 0.398 164 D N 1.634 121.912 120.400 -0.202 0.000 2.608 164 D HA 0.072 4.712 4.640 0.000 0.000 0.224 164 D C -0.134 176.005 176.300 -0.269 0.000 1.123 164 D CA 0.250 54.090 54.000 -0.266 0.000 1.030 164 D CB -0.505 40.059 40.800 -0.394 0.000 1.093 164 D HN 0.421 nan 8.370 nan 0.000 0.497 165 N N 1.147 119.692 118.700 -0.258 0.000 2.244 165 N HA -0.116 4.624 4.740 0.000 0.000 0.183 165 N C 1.531 176.906 175.510 -0.224 0.000 1.016 165 N CA 0.247 53.119 53.050 -0.296 0.000 0.866 165 N CB 0.191 38.554 38.487 -0.207 0.000 0.980 165 N HN 0.248 nan 8.380 nan 0.000 0.430 166 L N 0.938 122.071 121.223 -0.150 0.000 2.017 166 L HA -0.118 4.222 4.340 0.000 0.000 0.208 166 L C 1.943 178.754 176.870 -0.098 0.000 1.073 166 L CA 1.784 56.562 54.840 -0.103 0.000 0.745 166 L CB -1.014 41.007 42.059 -0.063 0.000 0.894 166 L HN 0.099 nan 8.230 nan 0.000 0.432 167 T N -0.087 114.414 114.554 -0.087 0.000 2.652 167 T HA -0.218 4.132 4.350 0.000 0.000 0.267 167 T C 1.802 176.452 174.700 -0.083 0.000 1.039 167 T CA 1.763 63.842 62.100 -0.036 0.000 1.153 167 T CB -0.506 68.387 68.868 0.043 0.000 0.863 167 T HN 0.297 nan 8.240 nan 0.000 0.428 168 L N 1.732 122.814 121.223 -0.235 0.000 1.990 168 L HA -0.153 4.187 4.340 0.000 0.000 0.213 168 L C 2.462 179.200 176.870 -0.220 0.000 1.072 168 L CA 1.957 56.602 54.840 -0.325 0.000 0.755 168 L CB -0.840 40.788 42.059 -0.718 0.000 0.889 168 L HN 0.014 nan 8.230 nan 0.000 0.432 169 K N -0.949 119.328 120.400 -0.206 0.000 2.147 169 K HA -0.161 4.159 4.320 0.000 0.000 0.205 169 K C 2.125 178.661 176.600 -0.107 0.000 1.049 169 K CA 1.610 57.801 56.287 -0.161 0.000 0.936 169 K CB -0.563 31.856 32.500 -0.135 0.000 0.722 169 K HN 0.673 nan 8.250 nan 0.000 0.446 170 Q N 0.204 119.957 119.800 -0.079 0.000 2.046 170 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 170 Q C 2.481 178.467 176.000 -0.024 0.000 0.975 170 Q CA 1.617 57.396 55.803 -0.039 0.000 0.836 170 Q CB -0.134 28.592 28.738 -0.020 0.000 0.896 170 Q HN 0.543 nan 8.270 nan 0.000 0.428 171 Q N 0.188 119.975 119.800 -0.022 0.000 2.170 171 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 171 Q C 1.735 177.733 176.000 -0.004 0.000 0.976 171 Q CA 0.820 56.630 55.803 0.011 0.000 0.858 171 Q CB 0.062 28.828 28.738 0.047 0.000 0.907 171 Q HN 0.376 nan 8.270 nan 0.000 0.433 172 L N -0.830 120.339 121.223 -0.090 0.000 2.599 172 L HA 0.101 4.441 4.340 0.000 0.000 0.230 172 L C 1.146 177.985 176.870 -0.052 0.000 1.141 172 L CA 0.384 55.121 54.840 -0.171 0.000 0.877 172 L CB -0.150 41.695 42.059 -0.357 0.000 1.009 172 L HN 0.406 nan 8.230 nan 0.000 0.447 173 G N 0.013 108.800 108.800 -0.021 0.000 2.155 173 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 173 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 173 G C 0.803 175.690 174.900 -0.021 0.000 0.983 173 G CA 0.540 45.639 45.100 -0.002 0.000 0.676 173 G HN 0.354 nan 8.290 nan 0.000 0.528 174 L N -0.706 120.486 121.223 -0.051 0.000 2.127 174 L HA 0.314 4.654 4.340 0.000 0.000 0.203 174 L C 1.372 178.217 176.870 -0.042 0.000 1.080 174 L CA 0.582 55.390 54.840 -0.054 0.000 0.768 174 L CB -0.142 41.867 42.059 -0.084 0.000 0.924 174 L HN 0.171 nan 8.230 nan 0.000 0.444 175 I N -0.223 120.320 120.570 -0.045 0.000 2.525 175 I HA 0.360 4.530 4.170 0.000 0.000 0.301 175 I C 0.595 176.699 176.117 -0.023 0.000 0.992 175 I CA -0.636 60.643 61.300 -0.035 0.000 1.162 175 I CB 1.432 39.406 38.000 -0.043 0.000 1.332 175 I HN -0.057 nan 8.210 nan 0.000 0.458 176 A N 0.000 122.811 122.820 -0.016 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 176 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486