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_B 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 0.000 176.605 176.600 0.009 0.000 1.382 28 E CA 0.000 56.406 56.400 0.010 0.000 0.976 28 E CB 0.000 29.709 29.700 0.014 0.000 0.812 29 V N 1.871 121.791 119.914 0.011 0.000 2.546 29 V HA 0.350 4.470 4.120 0.000 0.000 0.284 29 V C 0.289 176.409 176.094 0.043 0.000 1.050 29 V CA -0.277 62.028 62.300 0.008 0.000 0.981 29 V CB 1.184 33.007 31.823 0.001 0.000 0.990 29 V HN 0.695 nan 8.190 nan 0.000 0.474 30 Q N 4.634 124.471 119.800 0.063 0.000 2.337 30 Q HA 0.436 4.776 4.340 0.000 0.000 0.255 30 Q C -0.651 175.481 176.000 0.219 0.000 0.997 30 Q CA -0.210 55.656 55.803 0.106 0.000 0.925 30 Q CB 1.041 29.836 28.738 0.094 0.000 1.212 30 Q HN 0.584 nan 8.270 nan 0.000 0.436 31 L N 2.842 124.162 121.223 0.161 0.000 2.452 31 L HA 0.144 4.484 4.340 0.000 0.000 0.267 31 L C 0.202 177.115 176.870 0.072 0.000 1.188 31 L CA -0.388 54.552 54.840 0.167 0.000 0.821 31 L CB 0.295 42.409 42.059 0.092 0.000 1.102 31 L HN 0.456 nan 8.230 nan 0.000 0.470 32 L N 3.099 124.270 121.223 -0.086 0.000 2.462 32 L HA 0.086 4.426 4.340 0.000 0.000 0.272 32 L C 0.401 177.232 176.870 -0.065 0.000 1.166 32 L CA -0.018 54.706 54.840 -0.195 0.000 0.880 32 L CB 0.206 42.054 42.059 -0.351 0.000 1.142 32 L HN 0.550 nan 8.230 nan 0.000 0.473 33 K N 3.613 123.987 120.400 -0.044 0.000 2.219 33 K HA 0.210 4.530 4.320 0.000 0.000 0.258 33 K C -0.059 176.530 176.600 -0.019 0.000 1.008 33 K CA -0.578 55.698 56.287 -0.017 0.000 0.928 33 K CB 0.388 32.882 32.500 -0.010 0.000 0.983 33 K HN 0.462 nan 8.250 nan 0.000 0.484 37 K N 2.320 122.731 120.400 0.018 0.000 2.211 37 K HA 0.502 4.822 4.320 0.000 0.000 0.275 37 K C -2.509 174.093 176.600 0.003 0.000 1.024 37 K CA -2.033 54.267 56.287 0.022 0.000 0.887 37 K CB 0.488 32.998 32.500 0.018 0.000 1.084 37 K HN 0.210 nan 8.250 nan 0.000 0.463 38 P HA 0.097 nan 4.420 nan 0.000 0.264 38 P C 0.326 177.617 177.300 -0.016 0.000 1.193 38 P CA -0.026 63.069 63.100 -0.008 0.000 0.763 38 P CB 0.596 32.306 31.700 0.016 0.000 0.810 39 K N 1.606 121.984 120.400 -0.036 0.000 2.217 39 K HA 0.136 4.456 4.320 0.000 0.000 0.202 39 K C 0.884 177.471 176.600 -0.022 0.000 1.051 39 K CA 0.839 57.108 56.287 -0.031 0.000 0.952 39 K CB 0.108 32.581 32.500 -0.045 0.000 0.736 39 K HN 0.544 nan 8.250 nan 0.000 0.453 43 I N 2.204 122.786 120.570 0.019 0.000 2.465 43 I HA 0.340 4.510 4.170 0.000 0.000 0.291 43 I C -0.239 175.887 176.117 0.016 0.000 1.014 43 I CA -0.905 60.407 61.300 0.021 0.000 1.093 43 I CB 1.808 39.819 38.000 0.020 0.000 1.267 43 I HN 0.558 nan 8.210 nan 0.000 0.431 44 D N 8.972 129.382 120.400 0.017 0.000 2.426 44 D HA 0.010 4.650 4.640 0.000 0.000 0.261 44 D C -1.508 174.798 176.300 0.010 0.000 1.245 44 D CA -1.414 52.594 54.000 0.013 0.000 0.917 44 D CB 1.057 41.866 40.800 0.016 0.000 1.123 44 D HN 0.248 nan 8.370 nan 0.000 0.508 45 P HA -0.053 nan 4.420 nan 0.000 0.245 45 P C 0.871 178.174 177.300 0.005 0.000 1.212 45 P CA 0.319 63.423 63.100 0.006 0.000 0.774 45 P CB 0.066 31.769 31.700 0.005 0.000 0.999 46 S N -1.021 114.683 115.700 0.006 0.000 2.527 46 S HA 0.048 4.518 4.470 0.000 0.000 0.222 46 S C 0.931 175.535 174.600 0.007 0.000 0.985 46 S CA -0.191 58.013 58.200 0.006 0.000 0.921 46 S CB -1.001 62.203 63.200 0.007 0.000 0.772 46 S HN 0.043 nan 8.310 nan 0.000 0.529 47 L N 3.445 124.673 121.223 0.007 0.000 2.426 47 L HA 0.262 4.602 4.340 0.000 0.000 0.271 47 L C 1.020 177.891 176.870 0.001 0.000 1.169 47 L CA -0.521 54.323 54.840 0.007 0.000 0.836 47 L CB 0.627 42.691 42.059 0.009 0.000 1.112 47 L HN 0.358 nan 8.230 nan 0.000 0.465 48 S N 1.452 117.152 115.700 -0.000 0.000 2.589 48 S HA -0.016 4.454 4.470 0.000 0.000 0.265 48 S C 0.710 175.303 174.600 -0.011 0.000 1.342 48 S CA -0.426 57.772 58.200 -0.004 0.000 1.005 48 S CB 1.258 64.456 63.200 -0.004 0.000 0.909 48 S HN 0.664 nan 8.310 nan 0.000 0.555 49 Q N 1.226 121.018 119.800 -0.013 0.000 2.096 49 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 49 Q C 2.092 178.069 176.000 -0.038 0.000 0.982 49 Q CA 2.281 58.071 55.803 -0.021 0.000 0.850 49 Q CB -0.444 28.285 28.738 -0.015 0.000 0.901 49 Q HN 0.877 nan 8.270 nan 0.000 0.422 50 K N -0.126 120.255 120.400 -0.030 0.000 2.026 50 K HA -0.201 4.119 4.320 0.000 0.000 0.208 50 K C 1.876 178.448 176.600 -0.046 0.000 1.048 50 K CA 1.711 57.975 56.287 -0.039 0.000 0.929 50 K CB -0.090 32.398 32.500 -0.021 0.000 0.713 50 K HN 0.317 nan 8.250 nan 0.000 0.439 51 E N -0.029 120.155 120.200 -0.027 0.000 2.051 51 E HA -0.190 4.160 4.350 0.000 0.000 0.192 51 E C 2.023 178.609 176.600 -0.024 0.000 0.991 51 E CA 1.173 57.563 56.400 -0.017 0.000 0.799 51 E CB -0.156 29.543 29.700 -0.002 0.000 0.748 51 E HN 0.452 nan 8.360 nan 0.000 0.449 52 A N 0.820 123.624 122.820 -0.027 0.000 1.902 52 A HA -0.171 4.149 4.320 0.000 0.000 0.217 52 A C 2.382 179.927 177.584 -0.065 0.000 1.181 52 A CA 1.851 53.873 52.037 -0.025 0.000 0.623 52 A CB -0.875 18.115 19.000 -0.017 0.000 0.818 52 A HN 0.174 nan 8.150 nan 0.000 0.443 53 T N 0.699 115.176 114.554 -0.128 0.000 2.708 53 T HA -0.106 4.244 4.350 0.000 0.000 0.266 53 T C 1.118 175.593 174.700 -0.375 0.000 1.037 53 T CA 1.299 63.213 62.100 -0.310 0.000 1.146 53 T CB -0.383 68.271 68.868 -0.356 0.000 0.865 53 T HN 0.862 nan 8.240 nan 0.000 0.435 57 H N 0.919 120.026 119.070 0.062 0.000 2.352 57 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 57 H C 2.280 177.643 175.328 0.057 0.000 1.097 57 H CA 1.446 57.527 56.048 0.055 0.000 1.311 57 H CB 0.187 29.971 29.762 0.037 0.000 1.377 57 H HN 0.537 nan 8.280 nan 0.000 0.504 58 A N 1.320 124.244 122.820 0.174 0.000 1.883 58 A HA -0.189 4.131 4.320 0.000 0.000 0.217 58 A C 2.596 180.244 177.584 0.108 0.000 1.186 58 A CA 1.606 53.698 52.037 0.092 0.000 0.624 58 A CB -0.898 18.129 19.000 0.045 0.000 0.822 58 A HN 0.479 nan 8.150 nan 0.000 0.444 59 A N -1.033 121.890 122.820 0.171 0.000 1.930 59 A HA -0.181 4.139 4.320 0.000 0.000 0.217 59 A C 2.125 179.897 177.584 0.314 0.000 1.175 59 A CA 1.556 53.758 52.037 0.275 0.000 0.627 59 A CB -0.529 18.682 19.000 0.352 0.000 0.815 59 A HN 0.654 nan 8.150 nan 0.000 0.443 60 Q N -0.693 119.253 119.800 0.243 0.000 2.124 60 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 60 Q C 2.353 178.439 176.000 0.144 0.000 0.977 60 Q CA 1.387 57.310 55.803 0.201 0.000 0.850 60 Q CB -0.168 28.645 28.738 0.125 0.000 0.901 60 Q HN 0.614 nan 8.270 nan 0.000 0.429 61 R N -0.437 120.125 120.500 0.103 0.000 2.075 61 R HA -0.119 4.221 4.340 0.000 0.000 0.232 61 R C 2.109 178.455 176.300 0.076 0.000 1.126 61 R CA 1.025 57.163 56.100 0.063 0.000 0.963 61 R CB -0.304 30.015 30.300 0.031 0.000 0.858 61 R HN 0.184 nan 8.270 nan 0.000 0.435 62 F N 0.544 120.396 119.950 -0.163 0.000 2.102 62 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 62 F C 1.639 177.242 175.800 -0.328 0.000 1.105 62 F CA 1.353 59.151 58.000 -0.337 0.000 1.239 62 F CB -0.350 38.368 39.000 -0.470 0.000 0.991 62 F HN -0.053 nan 8.300 nan 0.000 0.474 63 Y N -0.464 119.978 120.300 0.236 0.000 2.395 63 Y HA 0.137 4.687 4.550 0.000 0.000 0.293 63 Y C 2.442 178.372 175.900 0.051 0.000 1.123 63 Y CA 0.582 58.772 58.100 0.150 0.000 1.227 63 Y CB -1.395 37.127 38.460 0.103 0.000 1.012 63 Y HN 0.091 nan 8.280 nan 0.000 0.552 64 A N 0.054 122.943 122.820 0.114 0.000 1.902 64 A HA -0.211 4.109 4.320 0.000 0.000 0.217 64 A C 2.084 179.666 177.584 -0.003 0.000 1.181 64 A CA 1.504 53.575 52.037 0.056 0.000 0.623 64 A CB -1.233 17.796 19.000 0.049 0.000 0.818 64 A HN 0.465 nan 8.150 nan 0.000 0.443 65 F N -0.663 119.168 119.950 -0.198 0.000 2.102 65 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 65 F C 1.942 177.533 175.800 -0.347 0.000 1.105 65 F CA 1.582 59.371 58.000 -0.351 0.000 1.239 65 F CB -0.633 38.025 39.000 -0.571 0.000 0.991 65 F HN 0.390 nan 8.300 nan 0.000 0.474 66 W N 0.487 121.569 121.300 -0.363 0.000 2.425 66 W HA -0.130 4.531 4.660 0.000 0.000 0.277 66 W C 2.235 178.638 176.519 -0.193 0.000 1.231 66 W CA 0.957 58.099 57.345 -0.338 0.000 1.248 66 W CB -0.506 28.919 29.460 -0.058 0.000 1.117 66 W HN 0.096 nan 8.180 nan 0.000 0.568 67 D N -0.715 119.720 120.400 0.058 0.000 2.194 67 D HA -0.136 4.504 4.640 0.000 0.000 0.204 67 D C 2.143 178.447 176.300 0.007 0.000 0.964 67 D CA 2.012 56.038 54.000 0.043 0.000 0.846 67 D CB 0.003 40.823 40.800 0.034 0.000 0.962 67 D HN 0.081 nan 8.370 nan 0.000 0.490 68 T N -4.904 109.605 114.554 -0.074 0.000 2.969 68 T HA 0.300 4.650 4.350 0.000 0.000 0.250 68 T C 1.754 176.372 174.700 -0.137 0.000 1.021 68 T CA 0.558 62.616 62.100 -0.069 0.000 1.003 68 T CB 0.359 69.207 68.868 -0.033 0.000 1.040 68 T HN 0.135 nan 8.240 nan 0.000 0.492 69 G N 2.189 110.781 108.800 -0.346 0.000 2.168 69 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 69 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 69 G C -0.062 174.783 174.900 -0.091 0.000 0.997 69 G CA 0.298 45.164 45.100 -0.390 0.000 0.708 69 G HN 0.662 nan 8.290 nan 0.000 0.520 70 K N 0.556 120.962 120.400 0.010 0.000 2.278 70 K HA 0.263 4.583 4.320 0.000 0.000 0.289 70 K C 1.258 177.985 176.600 0.212 0.000 1.080 70 K CA -0.092 56.254 56.287 0.098 0.000 0.934 70 K CB 0.567 33.102 32.500 0.059 0.000 1.093 70 K HN 0.459 nan 8.250 nan 0.000 0.459 71 E N 2.157 122.456 120.200 0.164 0.000 2.265 71 E HA -0.207 4.143 4.350 0.000 0.000 0.196 71 E C 1.547 178.128 176.600 -0.030 0.000 0.996 71 E CA 0.860 57.320 56.400 0.101 0.000 0.832 71 E CB 0.228 29.971 29.700 0.073 0.000 0.756 71 E HN 0.581 nan 8.360 nan 0.000 0.491 72 E N 1.246 121.442 120.200 -0.007 0.000 2.265 72 E HA -0.205 4.145 4.350 0.000 0.000 0.196 72 E C 1.883 178.443 176.600 -0.067 0.000 0.996 72 E CA 0.811 57.189 56.400 -0.036 0.000 0.832 72 E CB -0.375 29.315 29.700 -0.017 0.000 0.756 72 E HN 0.368 nan 8.360 nan 0.000 0.491 73 L N 0.467 121.652 121.223 -0.064 0.000 2.275 73 L HA -0.059 4.281 4.340 0.000 0.000 0.215 73 L C 2.549 179.283 176.870 -0.227 0.000 1.119 73 L CA 0.487 55.268 54.840 -0.099 0.000 0.790 73 L CB -0.328 41.717 42.059 -0.024 0.000 0.919 73 L HN 0.070 nan 8.230 nan 0.000 0.443 74 I N 0.541 120.897 120.570 -0.357 0.000 2.099 74 I HA -0.205 3.965 4.170 0.000 0.000 0.239 74 I C -0.260 175.693 176.117 -0.273 0.000 1.066 74 I CA 1.459 62.485 61.300 -0.457 0.000 1.324 74 I CB -1.534 36.154 38.000 -0.521 0.000 1.037 74 I HN 0.214 nan 8.210 nan 0.000 0.401 75 P HA -0.163 nan 4.420 nan 0.000 0.222 75 P C 1.196 178.434 177.300 -0.102 0.000 1.147 75 P CA 1.403 64.429 63.100 -0.123 0.000 0.790 75 P CB -0.140 31.509 31.700 -0.085 0.000 0.780 76 Q N -1.077 118.660 119.800 -0.104 0.000 2.378 76 Q HA -0.006 4.334 4.340 0.000 0.000 0.205 76 Q C 1.345 177.299 176.000 -0.077 0.000 0.954 76 Q CA 1.255 57.014 55.803 -0.073 0.000 0.901 76 Q CB -0.220 28.484 28.738 -0.057 0.000 0.981 76 Q HN 0.291 nan 8.270 nan 0.000 0.483 77 T N -0.675 113.805 114.554 -0.123 0.000 3.026 77 T HA 0.117 4.467 4.350 0.000 0.000 0.245 77 T C 0.496 175.086 174.700 -0.184 0.000 1.004 77 T CA 0.245 62.266 62.100 -0.131 0.000 1.069 77 T CB 0.639 69.427 68.868 -0.133 0.000 1.005 77 T HN 0.170 nan 8.240 nan 0.000 0.472 78 V N 1.355 121.132 119.914 -0.227 0.000 2.960 78 V HA 0.825 4.945 4.120 0.000 0.000 0.315 78 V C 0.061 176.098 176.094 -0.095 0.000 1.087 78 V CA -1.021 61.144 62.300 -0.224 0.000 0.982 78 V CB 1.383 32.901 31.823 -0.508 0.000 1.039 78 V HN 0.363 nan 8.190 nan 0.000 0.437 79 T N -0.631 113.922 114.554 -0.001 0.000 2.828 79 T HA 0.523 4.873 4.350 0.000 0.000 0.290 79 T C 1.253 175.978 174.700 0.043 0.000 1.019 79 T CA 0.485 62.596 62.100 0.018 0.000 1.031 79 T CB 0.938 69.824 68.868 0.029 0.000 1.001 79 T HN 1.481 nan 8.240 nan 0.000 0.531 80 E N 0.604 120.818 120.200 0.023 0.000 2.204 80 E HA -0.143 4.207 4.350 0.000 0.000 0.195 80 E C 1.461 178.097 176.600 0.059 0.000 0.990 80 E CA 1.594 58.010 56.400 0.027 0.000 0.821 80 E CB -1.025 28.680 29.700 0.009 0.000 0.750 80 E HN 0.861 nan 8.360 nan 0.000 0.477 81 N N -0.821 117.917 118.700 0.065 0.000 2.320 81 N HA 0.225 4.965 4.740 0.000 0.000 0.237 81 N C -0.279 175.294 175.510 0.105 0.000 1.129 81 N CA -0.546 52.544 53.050 0.067 0.000 0.854 81 N CB -0.094 38.408 38.487 0.025 0.000 1.083 81 N HN 0.404 nan 8.380 nan 0.000 0.504 82 F N 1.795 121.745 119.950 0.000 0.000 2.604 82 F HA 0.002 4.529 4.527 0.000 0.000 0.393 82 F C -0.401 175.430 175.800 0.052 0.000 1.043 82 F CA 0.037 58.039 58.000 0.003 0.000 1.227 82 F CB 0.041 39.021 39.000 -0.035 0.000 1.016 82 F HN -0.029 nan 8.300 nan 0.000 0.556 83 F N 6.794 126.165 119.950 -0.965 0.000 2.539 83 F HA 0.266 4.793 4.527 -0.000 0.000 0.318 83 F C -0.902 174.239 175.800 -1.099 0.000 1.135 83 F CA -1.021 56.460 58.000 -0.864 0.000 0.915 83 F CB 0.747 39.391 39.000 -0.593 0.000 1.176 83 F HN 0.434 nan 8.300 nan 0.000 0.440 84 D N 4.677 124.393 120.400 -1.139 0.000 2.347 84 D HA 0.128 4.768 4.640 0.000 0.000 0.235 84 D C 0.903 176.811 176.300 -0.653 0.000 1.149 84 D CA 0.151 53.766 54.000 -0.641 0.000 0.850 84 D CB 0.462 41.117 40.800 -0.241 0.000 1.061 84 D HN 0.647 nan 8.370 nan 0.000 0.487 85 H N 2.041 120.893 119.070 -0.363 0.000 2.546 85 H HA -0.006 4.550 4.556 0.000 0.000 0.277 85 H C 0.526 175.808 175.328 -0.077 0.000 1.004 85 H CA 0.963 56.908 56.048 -0.172 0.000 1.231 85 H CB 0.501 29.991 29.762 -0.454 0.000 1.382 85 H HN 0.377 nan 8.280 nan 0.000 0.580 86 T N -0.792 113.752 114.554 -0.018 0.000 3.516 86 T HA 0.205 4.555 4.350 0.000 0.000 0.245 86 T C -0.078 174.558 174.700 -0.107 0.000 1.077 86 T CA -0.574 61.497 62.100 -0.049 0.000 1.222 86 T CB -0.566 68.237 68.868 -0.107 0.000 1.045 86 T HN -0.091 nan 8.240 nan 0.000 0.585 87 L N 3.477 124.654 121.223 -0.077 0.000 2.500 87 L HA 0.400 4.740 4.340 0.000 0.000 0.272 87 L C -2.235 174.622 176.870 -0.021 0.000 1.149 87 L CA -1.586 53.228 54.840 -0.044 0.000 0.897 87 L CB -0.030 41.938 42.059 -0.150 0.000 1.178 87 L HN 0.137 nan 8.230 nan 0.000 0.473 88 P HA 0.149 nan 4.420 nan 0.000 0.267 88 P C -0.726 176.568 177.300 -0.010 0.000 1.200 88 P CA -0.044 63.066 63.100 0.016 0.000 0.772 88 P CB 0.175 31.913 31.700 0.064 0.000 0.855 89 K N 1.678 122.065 120.400 -0.022 0.000 2.484 89 K HA 0.362 4.682 4.320 0.000 0.000 0.280 89 K C 1.388 177.969 176.600 -0.032 0.000 1.013 89 K CA 0.283 56.551 56.287 -0.032 0.000 1.029 89 K CB -1.373 31.111 32.500 -0.027 0.000 0.902 89 K HN 0.970 nan 8.250 nan 0.000 0.481 90 G N 0.661 109.421 108.800 -0.066 0.000 2.179 90 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 90 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 90 G C 0.418 175.166 174.900 -0.253 0.000 0.977 90 G CA 0.548 45.586 45.100 -0.103 0.000 0.641 90 G HN 0.995 nan 8.290 nan 0.000 0.533 91 R N 1.198 121.578 120.500 -0.200 0.000 2.308 91 R HA 0.480 4.820 4.340 0.000 0.000 0.305 91 R C -2.248 173.855 176.300 -0.329 0.000 1.053 91 R CA -1.674 54.229 56.100 -0.329 0.000 0.957 91 R CB 0.670 30.971 30.300 0.003 0.000 1.022 91 R HN 0.062 nan 8.270 nan 0.000 0.461 92 P HA -0.058 nan 4.420 nan 0.000 0.267 92 P C -1.067 176.148 177.300 -0.143 0.000 1.200 92 P CA -0.117 62.831 63.100 -0.253 0.000 0.772 92 P CB 0.644 32.210 31.700 -0.224 0.000 0.855 93 Q N 1.990 121.701 119.800 -0.149 0.000 2.394 93 Q HA 0.476 4.816 4.340 0.000 0.000 0.248 93 Q C 0.683 176.633 176.000 -0.083 0.000 0.992 93 Q CA 1.155 56.843 55.803 -0.191 0.000 0.888 93 Q CB -0.020 28.557 28.738 -0.269 0.000 1.257 93 Q HN 0.767 nan 8.270 nan 0.000 0.462 94 G N 1.212 109.980 108.800 -0.053 0.000 2.681 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 94 G C 0.612 175.664 174.900 0.253 0.000 1.353 94 G CA 0.338 45.512 45.100 0.123 0.000 0.872 94 G HN 1.141 nan 8.290 nan 0.000 0.557 95 T N -2.107 112.560 114.554 0.187 0.000 2.803 95 T HA -0.090 4.260 4.350 0.000 0.000 0.269 95 T C 1.779 176.498 174.700 0.032 0.000 1.052 95 T CA 2.196 64.329 62.100 0.056 0.000 1.136 95 T CB -0.218 68.640 68.868 -0.018 0.000 0.864 95 T HN 0.585 nan 8.240 nan 0.000 0.467 96 E N 1.373 121.602 120.200 0.048 0.000 2.204 96 E HA -0.003 4.347 4.350 0.000 0.000 0.194 96 E C 2.513 179.179 176.600 0.109 0.000 0.989 96 E CA 1.100 57.533 56.400 0.056 0.000 0.824 96 E CB -0.886 28.833 29.700 0.032 0.000 0.756 96 E HN 0.738 nan 8.360 nan 0.000 0.477 97 G N 1.042 109.907 108.800 0.108 0.000 2.422 97 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 97 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 97 G C 1.714 176.802 174.900 0.312 0.000 1.140 97 G CA 0.256 45.455 45.100 0.165 0.000 0.775 97 G HN 0.166 nan 8.290 nan 0.000 0.545 98 L N -0.153 121.212 121.223 0.236 0.000 2.056 98 L HA -0.010 4.330 4.340 0.000 0.000 0.207 98 L C 2.924 179.968 176.870 0.289 0.000 1.078 98 L CA 1.112 56.081 54.840 0.215 0.000 0.749 98 L CB -0.314 41.637 42.059 -0.180 0.000 0.901 98 L HN 0.143 nan 8.230 nan 0.000 0.433 99 K N -0.194 120.326 120.400 0.199 0.000 2.009 99 K HA -0.226 4.094 4.320 0.000 0.000 0.210 99 K C 2.109 178.869 176.600 0.267 0.000 1.049 99 K CA 1.823 58.250 56.287 0.233 0.000 0.929 99 K CB -0.433 32.151 32.500 0.139 0.000 0.714 99 K HN 0.079 nan 8.250 nan 0.000 0.440 100 F N 1.740 121.764 119.950 0.123 0.000 2.069 100 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 100 F C 2.244 178.118 175.800 0.123 0.000 1.113 100 F CA 1.726 59.784 58.000 0.097 0.000 1.214 100 F CB -0.348 38.696 39.000 0.073 0.000 0.978 100 F HN 0.012 nan 8.300 nan 0.000 0.474 101 A N 0.332 123.415 122.820 0.439 0.000 1.902 101 A HA -0.065 4.255 4.320 0.000 0.000 0.217 101 A C 2.383 180.194 177.584 0.379 0.000 1.181 101 A CA 1.843 54.104 52.037 0.373 0.000 0.623 101 A CB -1.595 17.793 19.000 0.645 0.000 0.818 101 A HN 0.545 nan 8.150 nan 0.000 0.443 102 A N -0.861 122.210 122.820 0.419 0.000 1.898 102 A HA -0.184 4.136 4.320 0.000 0.000 0.216 102 A C 2.143 179.798 177.584 0.118 0.000 1.181 102 A CA 1.558 53.746 52.037 0.252 0.000 0.620 102 A CB -0.539 18.349 19.000 -0.188 0.000 0.819 102 A HN 0.639 nan 8.150 nan 0.000 0.442 103 Q N -0.401 119.425 119.800 0.043 0.000 2.079 103 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 103 Q C 1.908 177.858 176.000 -0.083 0.000 0.974 103 Q CA 1.293 57.081 55.803 -0.025 0.000 0.840 103 Q CB -0.271 28.438 28.738 -0.049 0.000 0.898 103 Q HN 0.683 nan 8.270 nan 0.000 0.430 104 N N 0.030 118.601 118.700 -0.214 0.000 2.120 104 N HA -0.129 4.611 4.740 0.000 0.000 0.188 104 N C 1.665 177.060 175.510 -0.193 0.000 1.024 104 N CA 1.011 53.874 53.050 -0.311 0.000 0.852 104 N CB -0.124 38.012 38.487 -0.584 0.000 1.003 104 N HN 0.124 nan 8.380 nan 0.000 0.424 105 F N 1.696 121.606 119.950 -0.067 0.000 2.161 105 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 105 F C 2.511 178.308 175.800 -0.005 0.000 1.089 105 F CA 1.091 59.071 58.000 -0.034 0.000 1.282 105 F CB -0.222 38.773 39.000 -0.009 0.000 1.010 105 F HN -0.062 nan 8.300 nan 0.000 0.485 106 R N -0.169 120.435 120.500 0.173 0.000 2.189 106 R HA -0.099 4.241 4.340 0.000 0.000 0.218 106 R C 2.049 178.389 176.300 0.067 0.000 1.074 106 R CA 0.822 56.986 56.100 0.106 0.000 0.991 106 R CB -0.139 30.199 30.300 0.063 0.000 0.883 106 R HN 0.232 nan 8.270 nan 0.000 0.457 107 K N 0.626 121.043 120.400 0.028 0.000 2.026 107 K HA -0.127 4.193 4.320 0.000 0.000 0.208 107 K C 2.048 178.690 176.600 0.070 0.000 1.048 107 K CA 1.666 57.964 56.287 0.017 0.000 0.929 107 K CB -0.115 32.363 32.500 -0.037 0.000 0.713 107 K HN 0.273 nan 8.250 nan 0.000 0.439 108 I N -2.588 118.031 120.570 0.082 0.000 2.500 108 I HA -0.022 4.148 4.170 0.000 0.000 0.252 108 I C 0.349 176.642 176.117 0.293 0.000 1.142 108 I CA 0.509 61.914 61.300 0.174 0.000 1.451 108 I CB 0.369 38.356 38.000 -0.022 0.000 1.093 108 I HN -0.263 nan 8.210 nan 0.000 0.430 109 V N 2.304 122.343 119.914 0.208 0.000 2.467 109 V HA 0.290 4.410 4.120 0.000 0.000 0.260 109 V C -1.841 174.341 176.094 0.145 0.000 0.963 109 V CA -0.892 61.529 62.300 0.201 0.000 0.856 109 V CB 0.691 32.650 31.823 0.227 0.000 1.087 109 V HN -0.024 nan 8.190 nan 0.000 0.467 110 P HA -0.141 nan 4.420 nan 0.000 0.217 110 P C 0.915 178.254 177.300 0.065 0.000 1.148 110 P CA 1.419 64.561 63.100 0.071 0.000 0.828 110 P CB 0.090 31.817 31.700 0.045 0.000 0.783 111 N N -1.067 117.676 118.700 0.072 0.000 2.321 111 N HA 0.038 4.778 4.740 0.000 0.000 0.242 111 N C 0.100 175.664 175.510 0.090 0.000 1.141 111 N CA -0.582 52.504 53.050 0.060 0.000 0.864 111 N CB -1.072 37.438 38.487 0.037 0.000 1.100 111 N HN 0.135 nan 8.380 nan 0.000 0.510 112 I N 1.111 121.751 120.570 0.118 0.000 2.815 112 I HA -0.061 4.109 4.170 0.000 0.000 0.291 112 I C -0.415 175.809 176.117 0.178 0.000 1.209 112 I CA 0.313 61.703 61.300 0.150 0.000 1.431 112 I CB 0.337 38.427 38.000 0.150 0.000 1.351 112 I HN 0.319 nan 8.210 nan 0.000 0.585 113 H N 6.454 125.548 119.070 0.039 0.000 2.679 113 H HA 0.417 4.973 4.556 0.000 0.000 0.360 113 H C -1.506 173.765 175.328 -0.095 0.000 1.105 113 H CA -0.683 55.355 56.048 -0.016 0.000 1.196 113 H CB 1.590 31.333 29.762 -0.032 0.000 1.636 113 H HN 0.695 nan 8.280 nan 0.000 0.531 114 C N 5.399 124.410 119.300 -0.482 0.000 2.345 114 C HA 0.574 5.034 4.460 0.000 0.000 0.323 114 C C -0.839 173.715 174.990 -0.725 0.000 1.276 114 C CA -0.266 58.321 59.018 -0.718 0.000 1.543 114 C CB -0.128 27.335 27.740 -0.462 0.000 2.211 114 C HN 0.917 nan 8.230 nan 0.000 0.493 115 E N 4.410 124.187 120.200 -0.704 0.000 2.238 115 E HA 0.452 4.802 4.350 0.000 0.000 0.267 115 E C -0.967 175.383 176.600 -0.417 0.000 0.887 115 E CA -0.556 55.562 56.400 -0.471 0.000 0.769 115 E CB 1.984 31.462 29.700 -0.370 0.000 1.187 115 E HN 0.658 nan 8.360 nan 0.000 0.416 116 I N 3.464 123.857 120.570 -0.296 0.000 2.291 116 I HA 0.029 4.199 4.170 0.000 0.000 0.292 116 I C 1.237 177.247 176.117 -0.177 0.000 1.064 116 I CA -0.173 60.965 61.300 -0.271 0.000 1.269 116 I CB 0.520 38.415 38.000 -0.175 0.000 1.418 116 I HN 0.452 nan 8.210 nan 0.000 0.485 117 E N 3.140 123.234 120.200 -0.176 0.000 2.112 117 E HA -0.034 4.316 4.350 0.000 0.000 0.190 117 E C 0.037 176.589 176.600 -0.080 0.000 0.979 117 E CA 1.040 57.369 56.400 -0.118 0.000 0.814 117 E CB 0.190 29.821 29.700 -0.116 0.000 0.762 117 E HN 0.571 nan 8.360 nan 0.000 0.460 118 D N -0.837 119.519 120.400 -0.073 0.000 2.837 118 D HA 0.356 4.996 4.640 0.000 0.000 0.220 118 D C -1.865 174.423 176.300 -0.019 0.000 1.236 118 D CA -0.617 53.361 54.000 -0.036 0.000 0.838 118 D CB 1.612 42.396 40.800 -0.026 0.000 1.647 118 D HN -0.136 nan 8.370 nan 0.000 0.486 119 L N 3.274 124.502 121.223 0.008 0.000 2.409 119 L HA 0.593 4.933 4.340 0.000 0.000 0.272 119 L C -1.603 175.295 176.870 0.047 0.000 0.980 119 L CA -0.409 54.456 54.840 0.042 0.000 0.826 119 L CB 1.534 43.630 42.059 0.061 0.000 1.268 119 L HN 0.422 nan 8.230 nan 0.000 0.407 120 L N 6.099 127.358 121.223 0.059 0.000 2.342 120 L HA 0.638 4.978 4.340 0.000 0.000 0.276 120 L C -1.023 175.882 176.870 0.060 0.000 0.997 120 L CA -0.783 54.086 54.840 0.048 0.000 0.838 120 L CB 1.821 43.903 42.059 0.038 0.000 1.224 120 L HN 0.236 nan 8.230 nan 0.000 0.416 121 V N 4.154 124.099 119.914 0.052 0.000 2.409 121 V HA 0.602 4.722 4.120 0.000 0.000 0.291 121 V C -0.406 175.712 176.094 0.040 0.000 1.020 121 V CA -0.631 61.703 62.300 0.057 0.000 0.848 121 V CB 2.448 34.306 31.823 0.058 0.000 0.990 121 V HN 0.474 nan 8.190 nan 0.000 0.430 122 V N 4.894 124.832 119.914 0.040 0.000 2.817 122 V HA 0.800 4.920 4.120 0.000 0.000 0.303 122 V C 0.606 176.717 176.094 0.030 0.000 1.151 122 V CA 0.698 63.014 62.300 0.026 0.000 0.929 122 V CB 1.375 33.206 31.823 0.013 0.000 1.030 122 V HN 1.337 nan 8.190 nan 0.000 0.427 123 G N 6.068 114.885 108.800 0.029 0.000 2.629 123 G HA2 -0.326 3.634 3.960 0.000 0.000 0.313 123 G HA3 -0.326 3.634 3.960 0.000 0.000 0.313 123 G C 0.303 175.241 174.900 0.064 0.000 1.217 123 G CA 1.166 46.288 45.100 0.038 0.000 0.994 123 G HN 1.737 nan 8.290 nan 0.000 0.549 124 D N 0.625 121.081 120.400 0.093 0.000 2.501 124 D HA 0.330 4.970 4.640 0.000 0.000 0.226 124 D C 0.507 176.930 176.300 0.205 0.000 1.198 124 D CA 0.136 54.237 54.000 0.168 0.000 0.830 124 D CB 0.309 41.257 40.800 0.247 0.000 1.014 124 D HN 0.419 nan 8.370 nan 0.000 0.496 125 K N 0.054 120.515 120.400 0.102 0.000 2.328 125 K HA 0.645 4.965 4.320 0.000 0.000 0.246 125 K C -1.040 175.622 176.600 0.104 0.000 0.955 125 K CA -1.020 55.319 56.287 0.087 0.000 0.817 125 K CB 3.192 35.682 32.500 -0.017 0.000 1.208 125 K HN -0.126 nan 8.250 nan 0.000 0.432 126 V N 1.491 121.490 119.914 0.142 0.000 2.623 126 V HA 0.285 4.405 4.120 0.000 0.000 0.304 126 V C -0.544 175.655 176.094 0.175 0.000 1.054 126 V CA -0.791 61.599 62.300 0.151 0.000 0.882 126 V CB 2.129 34.061 31.823 0.181 0.000 1.002 126 V HN 0.746 nan 8.190 nan 0.000 0.424 127 T N 4.221 118.858 114.554 0.138 0.000 2.795 127 T HA 0.733 5.083 4.350 0.000 0.000 0.282 127 T C 0.021 174.808 174.700 0.145 0.000 0.980 127 T CA -0.221 61.966 62.100 0.145 0.000 1.012 127 T CB 1.516 70.439 68.868 0.092 0.000 0.936 127 T HN 0.944 nan 8.240 nan 0.000 0.457 128 A N 3.425 126.348 122.820 0.172 0.000 2.342 128 A HA 0.759 5.079 4.320 0.000 0.000 0.323 128 A C -0.156 177.441 177.584 0.021 0.000 1.125 128 A CA -0.892 51.186 52.037 0.067 0.000 0.785 128 A CB 0.987 20.006 19.000 0.032 0.000 1.221 128 A HN 0.801 nan 8.150 nan 0.000 0.463 129 R N 3.010 123.487 120.500 -0.037 0.000 2.343 129 R HA 0.583 4.923 4.340 0.000 0.000 0.320 129 R C -1.382 174.840 176.300 -0.128 0.000 0.956 129 R CA -0.512 55.582 56.100 -0.011 0.000 0.836 129 R CB 0.550 30.860 30.300 0.017 0.000 1.151 129 R HN 0.565 nan 8.270 nan 0.000 0.450 130 L N 2.773 123.913 121.223 -0.137 0.000 2.333 130 L HA 0.514 4.854 4.340 0.000 0.000 0.269 130 L C -0.107 176.597 176.870 -0.276 0.000 1.010 130 L CA -0.664 53.965 54.840 -0.351 0.000 0.818 130 L CB 1.673 43.395 42.059 -0.562 0.000 1.306 130 L HN 0.798 nan 8.230 nan 0.000 0.430 131 S N 0.557 115.988 115.700 -0.449 0.000 2.519 131 S HA 0.760 5.230 4.470 0.000 0.000 0.309 131 S C -0.929 173.281 174.600 -0.650 0.000 1.100 131 S CA -0.553 57.427 58.200 -0.366 0.000 1.059 131 S CB 1.047 64.116 63.200 -0.219 0.000 1.008 131 S HN 0.254 nan 8.310 nan 0.000 0.478 132 F N 1.948 121.554 119.950 -0.574 0.000 2.444 132 F HA 0.663 5.190 4.527 -0.000 0.000 0.342 132 F C 0.861 176.377 175.800 -0.474 0.000 1.121 132 F CA -0.209 57.374 58.000 -0.696 0.000 0.997 132 F CB 2.416 40.599 39.000 -1.361 0.000 1.130 132 F HN 0.823 nan 8.300 nan 0.000 0.454 133 T N -0.123 114.406 114.554 -0.042 0.000 2.896 133 T HA 0.972 5.322 4.350 0.000 0.000 0.297 133 T C -0.342 174.429 174.700 0.118 0.000 1.108 133 T CA -0.666 61.466 62.100 0.054 0.000 1.004 133 T CB 2.015 70.924 68.868 0.068 0.000 1.159 133 T HN 1.048 nan 8.240 nan 0.000 0.499 134 G N 0.283 109.155 108.800 0.121 0.000 2.336 134 G HA2 0.511 4.471 3.960 0.000 0.000 0.286 134 G HA3 0.511 4.471 3.960 0.000 0.000 0.286 134 G C -1.477 173.493 174.900 0.116 0.000 1.269 134 G CA -0.581 44.589 45.100 0.117 0.000 0.873 134 G HN 0.915 nan 8.290 nan 0.000 0.494 135 T N -0.182 114.440 114.554 0.112 0.000 2.881 135 T HA 0.549 4.899 4.350 0.000 0.000 0.290 135 T C -1.307 173.479 174.700 0.143 0.000 1.000 135 T CA -0.359 61.806 62.100 0.108 0.000 0.978 135 T CB 1.490 70.394 68.868 0.060 0.000 0.997 135 T HN 0.795 nan 8.240 nan 0.000 0.443 136 H N 4.241 123.346 119.070 0.058 0.000 2.691 136 H HA 0.415 4.971 4.556 0.000 0.000 0.281 136 H C 0.959 176.307 175.328 0.032 0.000 1.121 136 H CA -0.051 56.025 56.048 0.047 0.000 1.254 136 H CB -0.393 29.398 29.762 0.049 0.000 1.390 136 H HN 0.647 nan 8.280 nan 0.000 0.491 137 N N 2.647 121.183 118.700 -0.274 0.000 1.629 137 N HA -0.294 4.446 4.740 0.000 0.000 0.153 137 N C 0.453 175.908 175.510 -0.091 0.000 0.652 137 N CA 2.016 54.930 53.050 -0.227 0.000 1.156 137 N CB -1.103 37.169 38.487 -0.357 0.000 1.324 137 N HN 0.825 nan 8.380 nan 0.000 0.449 138 D N 2.048 122.409 120.400 -0.066 0.000 2.388 138 D HA 0.151 4.791 4.640 0.000 0.000 0.221 138 D C -0.350 175.964 176.300 0.024 0.000 1.133 138 D CA 0.399 54.391 54.000 -0.013 0.000 0.831 138 D CB 0.027 40.819 40.800 -0.013 0.000 0.962 138 D HN 0.377 nan 8.370 nan 0.000 0.502 139 K N 0.734 121.166 120.400 0.053 0.000 2.397 139 K HA 0.310 4.630 4.320 0.000 0.000 0.253 139 K C -0.153 176.511 176.600 0.107 0.000 0.932 139 K CA -0.909 55.434 56.287 0.092 0.000 0.795 139 K CB 2.382 34.968 32.500 0.143 0.000 1.159 139 K HN -0.209 nan 8.250 nan 0.000 0.424 140 K N 2.598 123.052 120.400 0.090 0.000 2.298 140 K HA 0.325 4.645 4.320 0.000 0.000 0.280 140 K C 0.115 176.790 176.600 0.124 0.000 1.032 140 K CA -0.413 55.932 56.287 0.096 0.000 0.958 140 K CB 0.659 33.203 32.500 0.074 0.000 0.978 140 K HN 0.467 nan 8.250 nan 0.000 0.472 141 I N 2.064 122.723 120.570 0.148 0.000 2.441 141 I HA 0.250 4.420 4.170 0.000 0.000 0.295 141 I C -0.273 175.964 176.117 0.199 0.000 0.994 141 I CA -0.511 60.910 61.300 0.201 0.000 1.144 141 I CB 1.513 39.662 38.000 0.249 0.000 1.314 141 I HN 0.482 nan 8.210 nan 0.000 0.445 142 D N 7.220 127.770 120.400 0.251 0.000 2.354 142 D HA 0.418 5.058 4.640 0.000 0.000 0.230 142 D C -1.475 174.997 176.300 0.287 0.000 1.361 142 D CA -0.108 54.001 54.000 0.182 0.000 0.992 142 D CB 0.772 41.645 40.800 0.122 0.000 1.409 142 D HN 0.275 nan 8.370 nan 0.000 0.573 143 F N 1.616 121.654 119.950 0.147 0.000 2.645 143 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 143 F C -1.594 174.359 175.800 0.255 0.000 1.102 143 F CA -1.389 56.712 58.000 0.167 0.000 0.952 143 F CB 0.930 39.968 39.000 0.063 0.000 1.326 143 F HN 0.006 nan 8.300 nan 0.000 0.456 144 F N 0.980 121.052 119.950 0.204 0.000 2.572 144 F HA 1.030 5.557 4.527 -0.000 0.000 0.342 144 F C -0.847 175.105 175.800 0.254 0.000 1.064 144 F CA -1.309 56.752 58.000 0.101 0.000 1.008 144 F CB 1.309 40.329 39.000 0.034 0.000 1.303 144 F HN 0.944 nan 8.300 nan 0.000 0.492 145 A N 1.392 124.302 122.820 0.149 0.000 2.606 145 A HA 0.822 5.142 4.320 0.000 0.000 0.293 145 A C -1.712 175.979 177.584 0.179 0.000 1.082 145 A CA -0.815 51.275 52.037 0.087 0.000 0.685 145 A CB 1.358 20.518 19.000 0.267 0.000 1.284 145 A HN 0.820 nan 8.150 nan 0.000 0.408 146 I N 1.229 121.897 120.570 0.164 0.000 2.569 146 I HA 0.425 4.595 4.170 0.000 0.000 0.290 146 I C -1.545 174.722 176.117 0.250 0.000 1.088 146 I CA -0.585 60.834 61.300 0.198 0.000 1.047 146 I CB 2.466 40.583 38.000 0.195 0.000 1.237 146 I HN 0.524 nan 8.210 nan 0.000 0.421 147 D N 6.270 126.847 120.400 0.295 0.000 2.575 147 D HA 0.638 5.278 4.640 0.000 0.000 0.236 147 D C -0.671 175.851 176.300 0.370 0.000 1.075 147 D CA -0.200 54.049 54.000 0.416 0.000 0.860 147 D CB 2.846 43.985 40.800 0.565 0.000 1.475 147 D HN 0.253 nan 8.370 nan 0.000 0.474 148 I N 1.526 122.353 120.570 0.429 0.000 2.389 148 I HA 0.309 4.479 4.170 0.000 0.000 0.288 148 I C -0.684 175.750 176.117 0.528 0.000 0.999 148 I CA -0.644 60.890 61.300 0.390 0.000 1.129 148 I CB 1.238 39.404 38.000 0.277 0.000 1.288 148 I HN 0.043 nan 8.210 nan 0.000 0.444 149 L N 5.680 127.146 121.223 0.404 0.000 2.329 149 L HA 0.495 4.835 4.340 0.000 0.000 0.279 149 L C -0.334 176.763 176.870 0.378 0.000 1.014 149 L CA -0.707 54.347 54.840 0.357 0.000 0.814 149 L CB 1.532 43.724 42.059 0.223 0.000 1.257 149 L HN 0.573 nan 8.230 nan 0.000 0.424 150 H N 2.290 121.532 119.070 0.285 0.000 2.519 150 H HA 0.557 5.113 4.556 0.000 0.000 0.316 150 H C -1.232 174.176 175.328 0.134 0.000 1.065 150 H CA -0.750 55.439 56.048 0.234 0.000 1.264 150 H CB 1.476 31.408 29.762 0.283 0.000 1.413 150 H HN 0.314 nan 8.280 nan 0.000 0.465 151 V N 5.895 125.991 119.914 0.303 0.000 2.409 151 V HA 0.230 4.350 4.120 0.000 0.000 0.291 151 V C -0.332 175.800 176.094 0.064 0.000 1.020 151 V CA -0.777 61.598 62.300 0.125 0.000 0.848 151 V CB 1.462 33.352 31.823 0.112 0.000 0.990 151 V HN 0.674 nan 8.190 nan 0.000 0.430 152 K N 3.246 123.642 120.400 -0.006 0.000 2.376 152 K HA 0.436 4.756 4.320 0.000 0.000 0.257 152 K C -0.458 176.137 176.600 -0.009 0.000 0.939 152 K CA -0.441 55.832 56.287 -0.023 0.000 0.809 152 K CB 1.092 33.546 32.500 -0.076 0.000 1.121 152 K HN 0.671 nan 8.250 nan 0.000 0.425 153 D N 3.691 124.092 120.400 0.001 0.000 2.708 153 D HA -0.192 4.448 4.640 0.000 0.000 0.236 153 D C 0.592 176.894 176.300 0.004 0.000 1.146 153 D CA 1.871 55.872 54.000 0.001 0.000 0.662 153 D CB -1.198 39.599 40.800 -0.004 0.000 1.059 153 D HN 1.100 nan 8.370 nan 0.000 0.428 154 G N -0.721 108.086 108.800 0.011 0.000 2.148 154 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 154 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 154 G C 0.252 175.156 174.900 0.008 0.000 0.981 154 G CA 0.834 45.944 45.100 0.016 0.000 0.670 154 G HN 0.508 nan 8.290 nan 0.000 0.528 155 K N -0.517 119.879 120.400 -0.005 0.000 2.375 155 K HA 0.616 4.936 4.320 0.000 0.000 0.249 155 K C 0.036 176.620 176.600 -0.027 0.000 0.942 155 K CA -1.112 55.158 56.287 -0.029 0.000 0.806 155 K CB 1.964 34.444 32.500 -0.034 0.000 1.227 155 K HN 0.126 nan 8.250 nan 0.000 0.430 156 I N 2.478 123.006 120.570 -0.070 0.000 2.436 156 I HA -0.044 4.126 4.170 0.000 0.000 0.289 156 I C 1.619 177.789 176.117 0.089 0.000 1.083 156 I CA 0.154 61.433 61.300 -0.036 0.000 1.372 156 I CB 0.911 38.771 38.000 -0.233 0.000 1.408 156 I HN 0.827 nan 8.210 nan 0.000 0.516 157 T N 1.790 116.404 114.554 0.099 0.000 3.031 157 T HA 0.122 4.472 4.350 0.000 0.000 0.254 157 T C 0.400 175.165 174.700 0.110 0.000 1.060 157 T CA 0.112 62.270 62.100 0.095 0.000 1.135 157 T CB 0.071 68.917 68.868 -0.037 0.000 0.896 157 T HN 0.741 nan 8.240 nan 0.000 0.472 158 E N 0.734 121.002 120.200 0.114 0.000 2.401 158 E HA 0.523 4.873 4.350 0.000 0.000 0.280 158 E C -2.155 174.442 176.600 -0.004 0.000 1.039 158 E CA -1.085 55.268 56.400 -0.079 0.000 0.814 158 E CB 1.423 31.093 29.700 -0.050 0.000 1.275 158 E HN 0.261 nan 8.360 nan 0.000 0.448 159 D N 0.342 120.633 120.400 -0.181 0.000 2.602 159 D HA 0.385 5.025 4.640 0.000 0.000 0.236 159 D C -1.247 174.979 176.300 -0.124 0.000 1.209 159 D CA -0.617 53.421 54.000 0.064 0.000 0.831 159 D CB 0.995 42.038 40.800 0.404 0.000 1.478 159 D HN 0.542 nan 8.370 nan 0.000 0.438 160 W N 1.085 122.588 121.300 0.339 0.000 2.683 160 W HA 0.414 5.074 4.660 0.000 0.000 0.329 160 W C -0.457 176.241 176.519 0.298 0.000 1.037 160 W CA -0.644 56.855 57.345 0.256 0.000 1.232 160 W CB 1.611 31.154 29.460 0.138 0.000 1.390 160 W HN 0.661 nan 8.180 nan 0.000 0.465 161 H N 0.414 119.692 119.070 0.347 0.000 3.016 161 H HA 0.809 5.365 4.556 0.000 0.000 0.362 161 H C -2.160 173.277 175.328 0.181 0.000 1.233 161 H CA -1.139 55.075 56.048 0.277 0.000 1.124 161 H CB 2.266 32.206 29.762 0.297 0.000 1.850 161 H HN 0.209 nan 8.280 nan 0.000 0.549 162 L N 1.578 122.891 121.223 0.150 0.000 2.505 162 L HA 0.475 4.815 4.340 0.000 0.000 0.266 162 L C -1.395 175.510 176.870 0.058 0.000 0.954 162 L CA -0.397 54.466 54.840 0.038 0.000 0.852 162 L CB 2.095 44.159 42.059 0.008 0.000 1.282 162 L HN 0.905 nan 8.230 nan 0.000 0.403 163 E N 1.671 121.890 120.200 0.030 0.000 2.222 163 E HA 0.360 4.710 4.350 0.000 0.000 0.272 163 E C -0.966 175.556 176.600 -0.129 0.000 0.982 163 E CA -0.492 55.908 56.400 0.000 0.000 0.842 163 E CB 1.102 30.823 29.700 0.034 0.000 1.144 163 E HN 0.392 nan 8.360 nan 0.000 0.397 164 D N 1.234 121.526 120.400 -0.180 0.000 2.551 164 D HA 0.068 4.708 4.640 0.000 0.000 0.223 164 D C -0.153 176.019 176.300 -0.213 0.000 1.144 164 D CA 0.245 54.117 54.000 -0.214 0.000 1.025 164 D CB -0.565 40.087 40.800 -0.247 0.000 1.085 164 D HN 0.419 nan 8.370 nan 0.000 0.506 165 N N 1.310 119.891 118.700 -0.199 0.000 2.309 165 N HA -0.119 4.621 4.740 0.000 0.000 0.182 165 N C 1.454 176.864 175.510 -0.167 0.000 1.018 165 N CA 0.250 53.169 53.050 -0.218 0.000 0.876 165 N CB 0.269 38.666 38.487 -0.151 0.000 0.972 165 N HN 0.252 nan 8.380 nan 0.000 0.434 166 L N 0.663 121.820 121.223 -0.111 0.000 2.044 166 L HA -0.054 4.286 4.340 0.000 0.000 0.205 166 L C 2.041 178.872 176.870 -0.064 0.000 1.075 166 L CA 1.625 56.422 54.840 -0.073 0.000 0.747 166 L CB -0.769 41.267 42.059 -0.039 0.000 0.903 166 L HN 0.085 nan 8.230 nan 0.000 0.435 167 T N -0.241 114.284 114.554 -0.049 0.000 2.684 167 T HA -0.216 4.134 4.350 0.000 0.000 0.267 167 T C 1.782 176.451 174.700 -0.051 0.000 1.036 167 T CA 1.744 63.840 62.100 -0.006 0.000 1.148 167 T CB -0.458 68.453 68.868 0.072 0.000 0.863 167 T HN 0.236 nan 8.240 nan 0.000 0.436 168 L N 1.295 122.412 121.223 -0.177 0.000 2.012 168 L HA -0.073 4.267 4.340 0.000 0.000 0.210 168 L C 2.221 178.983 176.870 -0.180 0.000 1.073 168 L CA 1.857 56.532 54.840 -0.276 0.000 0.748 168 L CB -0.567 41.095 42.059 -0.662 0.000 0.891 168 L HN 0.104 nan 8.230 nan 0.000 0.431 169 K N -0.988 119.314 120.400 -0.164 0.000 2.057 169 K HA -0.214 4.106 4.320 0.000 0.000 0.207 169 K C 2.122 178.674 176.600 -0.080 0.000 1.049 169 K CA 1.874 58.086 56.287 -0.125 0.000 0.931 169 K CB -0.181 32.255 32.500 -0.107 0.000 0.714 169 K HN 0.510 nan 8.250 nan 0.000 0.440 170 Q N 0.608 120.375 119.800 -0.054 0.000 2.050 170 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 170 Q C 2.143 178.137 176.000 -0.010 0.000 0.980 170 Q CA 1.525 57.314 55.803 -0.023 0.000 0.840 170 Q CB 0.013 28.747 28.738 -0.006 0.000 0.898 170 Q HN 0.340 nan 8.270 nan 0.000 0.424 171 Q N 0.115 119.911 119.800 -0.007 0.000 2.124 171 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 171 Q C 1.911 177.920 176.000 0.015 0.000 0.977 171 Q CA 0.882 56.700 55.803 0.024 0.000 0.850 171 Q CB -0.007 28.764 28.738 0.054 0.000 0.901 171 Q HN 0.391 nan 8.270 nan 0.000 0.429 172 L N -0.865 120.326 121.223 -0.055 0.000 2.465 172 L HA 0.020 4.360 4.340 0.000 0.000 0.224 172 L C 1.235 178.083 176.870 -0.036 0.000 1.145 172 L CA 0.595 55.357 54.840 -0.131 0.000 0.834 172 L CB -0.179 41.706 42.059 -0.290 0.000 0.944 172 L HN 0.454 nan 8.230 nan 0.000 0.451 173 G N -0.329 108.465 108.800 -0.009 0.000 2.141 173 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 173 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 173 G C 0.703 175.598 174.900 -0.008 0.000 0.982 173 G CA 0.254 45.361 45.100 0.012 0.000 0.662 173 G HN 0.317 nan 8.290 nan 0.000 0.527 174 L N -0.836 120.366 121.223 -0.036 0.000 2.446 174 L HA 0.496 4.836 4.340 0.000 0.000 0.219 174 L C 1.230 178.081 176.870 -0.031 0.000 1.116 174 L CA 0.669 55.485 54.840 -0.039 0.000 0.844 174 L CB 0.133 42.152 42.059 -0.067 0.000 0.970 174 L HN 0.309 nan 8.230 nan 0.000 0.457 175 I N -1.498 119.056 120.570 -0.028 0.000 2.994 175 I HA 0.487 4.657 4.170 0.000 0.000 0.306 175 I C 0.301 176.411 176.117 -0.013 0.000 1.195 175 I CA -0.838 60.449 61.300 -0.022 0.000 1.001 175 I CB 1.983 39.964 38.000 -0.031 0.000 1.244 175 I HN -0.010 nan 8.210 nan 0.000 0.437 176 A N 0.000 122.815 122.820 -0.008 0.000 2.254 176 A HA 0.000 4.320 4.320 0.000 0.000 0.244 176 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 176 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486