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 3m5r_1_A DATA FIRST_RESID 78 DATA SEQUENCE HMTIASVPTS RYLSDMTLEE MSRDWFMLMP RQKIIGPLCV RLDQAIMEKN DATA SEQUENCE IVLKANFSVI FNRLETLILL RAFTEEGAIV GEISPLPSLP GHTYEDVKNA DATA SEQUENCE VGVLIGGLEW NGNTVRVSEN IQRFAW 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 78 H HA 0.000 nan 4.556 nan 0.000 0.296 78 H C 0.000 175.328 175.328 0.001 0.000 0.993 78 H CA 0.000 56.048 56.048 0.001 0.000 1.023 78 H CB 0.000 29.762 29.762 0.000 0.000 1.292 79 M N 1.601 121.171 119.600 -0.051 0.000 2.248 79 M HA 0.159 4.637 4.480 -0.004 0.000 0.337 79 M C 0.614 176.876 176.300 -0.062 0.000 1.121 79 M CA 0.324 55.571 55.300 -0.088 0.000 1.155 79 M CB 0.217 32.793 32.600 -0.041 0.000 1.514 79 M HN 0.337 nan 8.290 nan 0.000 0.452 80 T N 3.808 118.319 114.554 -0.071 0.000 2.902 80 T HA 0.328 4.676 4.350 -0.004 0.000 0.301 80 T C 0.392 175.078 174.700 -0.024 0.000 1.012 80 T CA 0.011 62.086 62.100 -0.042 0.000 1.151 80 T CB -0.093 68.749 68.868 -0.042 0.000 0.946 80 T HN 0.396 nan 8.240 nan 0.000 0.542 81 I N 2.758 123.319 120.570 -0.014 0.000 2.330 81 I HA 0.484 4.652 4.170 -0.004 0.000 0.289 81 I C 0.517 176.629 176.117 -0.009 0.000 1.001 81 I CA -0.891 60.404 61.300 -0.009 0.000 1.193 81 I CB 1.202 39.200 38.000 -0.003 0.000 1.345 81 I HN 0.626 nan 8.210 nan 0.000 0.461 82 A N 4.517 127.331 122.820 -0.009 0.000 2.327 82 A HA 0.591 4.908 4.320 -0.004 0.000 0.283 82 A C -0.016 177.563 177.584 -0.009 0.000 1.127 82 A CA -0.320 51.712 52.037 -0.008 0.000 0.810 82 A CB 0.997 19.992 19.000 -0.008 0.000 1.066 82 A HN 0.603 nan 8.150 nan 0.000 0.492 83 S N 1.749 117.443 115.700 -0.010 0.000 2.640 83 S HA 0.523 4.991 4.470 -0.004 0.000 0.320 83 S C -1.006 173.586 174.600 -0.013 0.000 1.097 83 S CA -0.470 57.722 58.200 -0.012 0.000 1.092 83 S CB 0.290 63.481 63.200 -0.014 0.000 0.988 83 S HN 0.695 nan 8.310 nan 0.000 0.470 84 V N 7.341 127.247 119.914 -0.013 0.000 2.357 84 V HA 0.436 4.553 4.120 -0.004 0.000 0.284 84 V C -1.989 174.096 176.094 -0.015 0.000 1.018 84 V CA -1.566 60.727 62.300 -0.012 0.000 0.841 84 V CB 0.884 32.702 31.823 -0.008 0.000 0.991 84 V HN 0.741 nan 8.190 nan 0.000 0.437 85 P HA 0.425 nan 4.420 nan 0.000 0.272 85 P C -0.062 177.229 177.300 -0.015 0.000 1.223 85 P CA 0.001 63.091 63.100 -0.018 0.000 0.784 85 P CB 0.610 32.301 31.700 -0.015 0.000 0.923 86 T N -3.189 111.355 114.554 -0.016 0.000 2.864 86 T HA 0.497 4.844 4.350 -0.004 0.000 0.289 86 T C 0.251 174.945 174.700 -0.009 0.000 1.082 86 T CA -0.503 61.588 62.100 -0.016 0.000 1.009 86 T CB 1.104 69.957 68.868 -0.025 0.000 1.234 86 T HN 0.205 nan 8.240 nan 0.000 0.526 87 S N -0.773 114.919 115.700 -0.013 0.000 2.561 87 S HA 0.267 4.734 4.470 -0.004 0.000 0.245 87 S C 1.136 175.713 174.600 -0.038 0.000 1.001 87 S CA -0.852 57.340 58.200 -0.013 0.000 1.002 87 S CB -0.330 62.862 63.200 -0.013 0.000 0.805 87 S HN 0.692 nan 8.310 nan 0.000 0.458 88 R N 0.225 120.702 120.500 -0.040 0.000 2.307 88 R HA 0.115 4.452 4.340 -0.004 0.000 0.199 88 R C -0.375 175.865 176.300 -0.100 0.000 1.000 88 R CA 0.324 56.367 56.100 -0.093 0.000 1.023 88 R CB -0.051 30.194 30.300 -0.091 0.000 0.908 88 R HN 0.560 nan 8.270 nan 0.000 0.473 89 Y N 1.874 122.075 120.300 -0.165 0.000 2.454 89 Y HA 0.257 4.805 4.550 -0.004 0.000 0.345 89 Y C -0.588 175.171 175.900 -0.236 0.000 0.970 89 Y CA -0.752 57.239 58.100 -0.182 0.000 1.204 89 Y CB 0.212 38.605 38.460 -0.111 0.000 1.122 89 Y HN -0.146 nan 8.280 nan 0.000 0.514 90 L N 5.852 126.553 121.223 -0.871 0.000 2.334 90 L HA 0.556 4.894 4.340 -0.004 0.000 0.277 90 L C -0.153 176.153 176.870 -0.940 0.000 1.075 90 L CA -0.820 53.535 54.840 -0.808 0.000 0.804 90 L CB 1.401 42.942 42.059 -0.863 0.000 1.174 90 L HN 0.674 nan 8.230 nan 0.000 0.438 91 S N -0.838 114.533 115.700 -0.547 0.000 2.707 91 S HA 0.333 4.801 4.470 -0.004 0.000 0.303 91 S C -0.297 174.193 174.600 -0.182 0.000 1.132 91 S CA -0.855 57.125 58.200 -0.368 0.000 1.046 91 S CB 1.807 64.869 63.200 -0.230 0.000 1.004 91 S HN 0.542 nan 8.310 nan 0.000 0.483 92 D N 2.264 122.595 120.400 -0.114 0.000 2.271 92 D HA 0.159 4.797 4.640 -0.004 0.000 0.206 92 D C 0.326 176.586 176.300 -0.066 0.000 0.967 92 D CA 1.020 54.986 54.000 -0.057 0.000 0.867 92 D CB 0.150 40.954 40.800 0.007 0.000 0.960 92 D HN 0.537 nan 8.370 nan 0.000 0.509 93 M N 0.618 120.197 119.600 -0.035 0.000 2.363 93 M HA 0.172 4.649 4.480 -0.004 0.000 0.343 93 M C 0.462 176.756 176.300 -0.011 0.000 1.165 93 M CA -0.529 54.755 55.300 -0.027 0.000 1.046 93 M CB 2.088 34.726 32.600 0.063 0.000 1.648 93 M HN -0.176 nan 8.290 nan 0.000 0.452 94 T N -0.340 114.200 114.554 -0.023 0.000 2.856 94 T HA 0.199 4.547 4.350 -0.004 0.000 0.306 94 T C 1.149 175.872 174.700 0.038 0.000 1.062 94 T CA -0.502 61.599 62.100 0.001 0.000 1.083 94 T CB 0.575 69.436 68.868 -0.012 0.000 0.984 94 T HN 0.657 nan 8.240 nan 0.000 0.542 95 L N 0.450 121.700 121.223 0.046 0.000 2.127 95 L HA -0.096 4.241 4.340 -0.004 0.000 0.211 95 L C 3.122 180.028 176.870 0.059 0.000 1.089 95 L CA 1.609 56.484 54.840 0.060 0.000 0.757 95 L CB -0.587 41.501 42.059 0.049 0.000 0.899 95 L HN 0.824 nan 8.230 nan 0.000 0.434 96 E N 0.870 121.098 120.200 0.047 0.000 2.031 96 E HA -0.244 4.103 4.350 -0.004 0.000 0.193 96 E C 1.924 178.568 176.600 0.074 0.000 0.994 96 E CA 1.586 58.018 56.400 0.052 0.000 0.800 96 E CB 0.016 29.738 29.700 0.037 0.000 0.752 96 E HN 0.518 nan 8.360 nan 0.000 0.447 97 E N -0.225 120.018 120.200 0.072 0.000 2.118 97 E HA -0.182 4.166 4.350 -0.004 0.000 0.195 97 E C 2.200 178.891 176.600 0.150 0.000 0.992 97 E CA 1.250 57.725 56.400 0.125 0.000 0.804 97 E CB -0.090 29.666 29.700 0.094 0.000 0.741 97 E HN 0.288 nan 8.360 nan 0.000 0.458 98 M N 0.230 119.903 119.600 0.122 0.000 2.159 98 M HA -0.124 4.353 4.480 -0.004 0.000 0.263 98 M C 2.554 178.924 176.300 0.116 0.000 1.063 98 M CA 1.446 56.819 55.300 0.122 0.000 1.110 98 M CB -0.623 32.046 32.600 0.114 0.000 1.374 98 M HN 0.133 nan 8.290 nan 0.000 0.411 99 S N -0.627 115.135 115.700 0.104 0.000 2.439 99 S HA 0.017 4.484 4.470 -0.004 0.000 0.224 99 S C 1.246 175.916 174.600 0.117 0.000 1.029 99 S CA -0.339 57.920 58.200 0.097 0.000 0.946 99 S CB -0.026 63.219 63.200 0.075 0.000 0.797 99 S HN 0.381 nan 8.310 nan 0.000 0.504 100 R N 1.581 122.157 120.500 0.127 0.000 2.802 100 R HA 0.013 4.350 4.340 -0.004 0.000 0.264 100 R C -1.244 175.181 176.300 0.208 0.000 0.996 100 R CA 0.820 57.008 56.100 0.146 0.000 1.123 100 R CB 0.065 30.449 30.300 0.140 0.000 0.996 100 R HN 0.307 nan 8.270 nan 0.000 0.444 101 D N 3.094 123.622 120.400 0.212 0.000 2.502 101 D HA 0.296 4.933 4.640 -0.004 0.000 0.249 101 D C -0.588 175.901 176.300 0.315 0.000 1.092 101 D CA -0.171 53.972 54.000 0.237 0.000 0.839 101 D CB 1.040 41.919 40.800 0.132 0.000 1.264 101 D HN 0.446 nan 8.370 nan 0.000 0.511 102 W N 1.801 123.129 121.300 0.046 0.000 3.017 102 W HA 0.730 5.389 4.660 -0.002 0.000 0.341 102 W C -1.763 174.818 176.519 0.104 0.000 1.180 102 W CA -1.525 55.832 57.345 0.021 0.000 1.097 102 W CB 0.235 29.646 29.460 -0.082 0.000 1.468 102 W HN 0.247 nan 8.180 nan 0.000 0.584 103 F N 0.299 120.215 119.950 -0.056 0.000 2.569 103 F HA 0.679 5.205 4.527 -0.002 0.000 0.312 103 F C -0.642 175.093 175.800 -0.108 0.000 1.109 103 F CA -1.979 55.853 58.000 -0.280 0.000 0.919 103 F CB 1.332 40.246 39.000 -0.143 0.000 1.211 103 F HN 0.184 nan 8.300 nan 0.000 0.446 104 M N 4.734 124.251 119.600 -0.138 0.000 2.200 104 M HA 0.230 4.708 4.480 -0.004 0.000 0.355 104 M C 1.013 177.424 176.300 0.185 0.000 1.283 104 M CA -0.248 55.064 55.300 0.020 0.000 1.124 104 M CB 1.272 33.868 32.600 -0.006 0.000 1.625 104 M HN 0.906 nan 8.290 nan 0.000 0.463 105 L N 2.231 123.532 121.223 0.131 0.000 1.971 105 L HA -0.149 4.188 4.340 -0.004 0.000 0.215 105 L C 1.161 178.116 176.870 0.141 0.000 1.072 105 L CA 1.492 56.456 54.840 0.207 0.000 0.758 105 L CB -0.194 41.936 42.059 0.119 0.000 0.889 105 L HN 0.676 nan 8.230 nan 0.000 0.433 106 M N 0.821 120.476 119.600 0.091 0.000 2.065 106 M HA 0.349 4.827 4.480 -0.004 0.000 0.308 106 M C -2.560 173.769 176.300 0.048 0.000 0.939 106 M CA -2.706 52.632 55.300 0.063 0.000 0.890 106 M CB 0.953 33.589 32.600 0.059 0.000 1.383 106 M HN -0.261 nan 8.290 nan 0.000 0.381 107 P HA 0.457 nan 4.420 nan 0.000 0.284 107 P C -1.187 176.113 177.300 -0.000 0.000 1.253 107 P CA -0.411 62.691 63.100 0.002 0.000 0.800 107 P CB 1.224 32.904 31.700 -0.034 0.000 0.961 108 R N 1.764 122.265 120.500 0.002 0.000 2.604 108 R HA 0.495 4.832 4.340 -0.004 0.000 0.281 108 R C -1.539 174.756 176.300 -0.009 0.000 1.020 108 R CA -0.642 55.455 56.100 -0.006 0.000 0.899 108 R CB 1.528 31.825 30.300 -0.004 0.000 1.205 108 R HN 0.516 nan 8.270 nan 0.000 0.450 109 Q N 3.071 122.859 119.800 -0.020 0.000 2.271 109 Q HA 0.504 4.842 4.340 -0.004 0.000 0.268 109 Q C -1.657 174.328 176.000 -0.025 0.000 1.021 109 Q CA -0.749 55.041 55.803 -0.020 0.000 0.802 109 Q CB 1.534 30.254 28.738 -0.030 0.000 1.282 109 Q HN 0.744 nan 8.270 nan 0.000 0.431 110 K N 2.818 123.203 120.400 -0.025 0.000 2.508 110 K HA 0.569 4.887 4.320 -0.004 0.000 0.260 110 K C -1.260 175.323 176.600 -0.027 0.000 0.949 110 K CA -0.851 55.419 56.287 -0.029 0.000 0.834 110 K CB 1.524 34.003 32.500 -0.036 0.000 1.365 110 K HN 0.468 nan 8.250 nan 0.000 0.437 111 I N 2.798 123.353 120.570 -0.025 0.000 2.315 111 I HA 0.249 4.417 4.170 -0.004 0.000 0.291 111 I C -0.512 175.590 176.117 -0.025 0.000 1.006 111 I CA -1.035 60.252 61.300 -0.023 0.000 1.265 111 I CB 1.052 39.042 38.000 -0.016 0.000 1.387 111 I HN 0.473 nan 8.210 nan 0.000 0.475 112 I N 6.273 126.825 120.570 -0.030 0.000 2.405 112 I HA 0.372 4.540 4.170 -0.004 0.000 0.280 112 I C 0.921 177.023 176.117 -0.024 0.000 1.027 112 I CA 0.024 61.306 61.300 -0.030 0.000 1.161 112 I CB 0.099 38.073 38.000 -0.042 0.000 1.300 112 I HN 0.904 nan 8.210 nan 0.000 0.463 113 G N 9.472 118.265 108.800 -0.012 0.000 2.583 113 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.292 113 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.292 113 G C -1.747 173.156 174.900 0.005 0.000 1.203 113 G CA 0.150 45.250 45.100 0.001 0.000 0.987 113 G HN 0.458 nan 8.290 nan 0.000 0.554 114 P HA 0.347 nan 4.420 nan 0.000 0.257 114 P C 0.198 177.496 177.300 -0.004 0.000 1.325 114 P CA 0.430 63.548 63.100 0.031 0.000 0.850 114 P CB -0.071 31.681 31.700 0.087 0.000 1.324 115 L N -0.502 120.697 121.223 -0.041 0.000 2.341 115 L HA 0.504 4.842 4.340 -0.004 0.000 0.267 115 L C -0.076 176.764 176.870 -0.050 0.000 1.009 115 L CA -1.118 53.676 54.840 -0.077 0.000 0.819 115 L CB 2.425 44.402 42.059 -0.137 0.000 1.323 115 L HN -0.154 nan 8.230 nan 0.000 0.425 116 C N 2.863 122.137 119.300 -0.043 0.000 2.303 116 C HA 0.746 5.204 4.460 -0.004 0.000 0.326 116 C C -0.165 174.809 174.990 -0.026 0.000 1.285 116 C CA -0.404 58.598 59.018 -0.027 0.000 1.675 116 C CB 0.464 28.197 27.740 -0.011 0.000 2.289 116 C HN 0.522 nan 8.230 nan 0.000 0.512 117 V N 7.902 127.800 119.914 -0.026 0.000 2.417 117 V HA 0.579 4.696 4.120 -0.004 0.000 0.291 117 V C 0.027 176.122 176.094 0.001 0.000 1.024 117 V CA -0.401 61.885 62.300 -0.024 0.000 0.861 117 V CB 1.369 33.165 31.823 -0.046 0.000 0.985 117 V HN 0.871 nan 8.190 nan 0.000 0.436 118 R N 4.051 124.574 120.500 0.040 0.000 2.562 118 R HA 0.810 5.148 4.340 -0.004 0.000 0.298 118 R C -1.542 174.826 176.300 0.114 0.000 0.961 118 R CA -0.861 55.287 56.100 0.081 0.000 0.881 118 R CB 2.245 32.628 30.300 0.138 0.000 1.159 118 R HN 0.502 nan 8.270 nan 0.000 0.450 119 L N 1.904 123.185 121.223 0.097 0.000 2.516 119 L HA 0.286 4.624 4.340 -0.004 0.000 0.267 119 L C -1.331 175.601 176.870 0.103 0.000 0.957 119 L CA -0.575 54.321 54.840 0.093 0.000 0.860 119 L CB 1.950 44.030 42.059 0.035 0.000 1.265 119 L HN 0.499 nan 8.230 nan 0.000 0.403 120 D N 3.337 123.822 120.400 0.141 0.000 2.382 120 D HA 0.063 4.701 4.640 -0.004 0.000 0.259 120 D C 0.522 176.870 176.300 0.079 0.000 1.224 120 D CA 0.200 54.270 54.000 0.117 0.000 0.894 120 D CB 1.190 42.074 40.800 0.140 0.000 1.127 120 D HN 0.542 nan 8.370 nan 0.000 0.487 121 Q N 2.807 122.651 119.800 0.072 0.000 2.488 121 Q HA -0.028 4.310 4.340 -0.004 0.000 0.211 121 Q C 1.328 177.376 176.000 0.080 0.000 0.967 121 Q CA 0.445 56.296 55.803 0.081 0.000 0.926 121 Q CB 0.206 28.987 28.738 0.072 0.000 0.992 121 Q HN 0.620 nan 8.270 nan 0.000 0.506 122 A N 0.310 123.168 122.820 0.064 0.000 2.030 122 A HA 0.038 4.356 4.320 -0.004 0.000 0.215 122 A C 1.011 178.618 177.584 0.037 0.000 1.164 122 A CA 0.017 52.084 52.037 0.051 0.000 0.697 122 A CB 0.211 19.239 19.000 0.048 0.000 0.827 122 A HN 0.147 nan 8.150 nan 0.000 0.457 123 I N 2.332 122.922 120.570 0.034 0.000 2.505 123 I HA 0.206 4.374 4.170 -0.004 0.000 0.287 123 I C 0.235 176.360 176.117 0.013 0.000 1.104 123 I CA 0.694 62.002 61.300 0.015 0.000 1.387 123 I CB -0.690 37.312 38.000 0.003 0.000 1.404 123 I HN 0.486 nan 8.210 nan 0.000 0.528 124 M N 3.865 123.465 119.600 -0.001 0.000 2.593 124 M HA 0.518 4.995 4.480 -0.004 0.000 0.290 124 M C -0.061 176.226 176.300 -0.022 0.000 1.244 124 M CA -0.686 54.605 55.300 -0.015 0.000 0.857 124 M CB 2.376 34.960 32.600 -0.027 0.000 1.738 124 M HN 0.456 nan 8.290 nan 0.000 0.461 125 E N -0.246 119.935 120.200 -0.030 0.000 2.539 125 E HA -0.185 4.162 4.350 -0.004 0.000 0.253 125 E C -0.999 175.590 176.600 -0.019 0.000 1.145 125 E CA 0.983 57.366 56.400 -0.028 0.000 0.738 125 E CB -1.281 28.401 29.700 -0.031 0.000 1.308 125 E HN 0.596 nan 8.360 nan 0.000 0.409 126 K N 0.431 120.822 120.400 -0.015 0.000 2.166 126 K HA 0.365 4.683 4.320 -0.004 0.000 0.245 126 K C -0.005 176.589 176.600 -0.009 0.000 0.967 126 K CA -0.993 55.287 56.287 -0.012 0.000 0.863 126 K CB 0.808 33.300 32.500 -0.012 0.000 1.107 126 K HN -0.069 nan 8.250 nan 0.000 0.436 127 N N 2.097 120.794 118.700 -0.005 0.000 2.430 127 N HA 0.201 4.939 4.740 -0.004 0.000 0.265 127 N C -0.714 174.797 175.510 0.002 0.000 1.100 127 N CA 0.081 53.130 53.050 -0.001 0.000 0.961 127 N CB 0.500 38.987 38.487 0.001 0.000 1.075 127 N HN 0.340 nan 8.380 nan 0.000 0.478 128 I N 2.026 122.597 120.570 0.001 0.000 2.465 128 I HA 0.312 4.480 4.170 -0.004 0.000 0.291 128 I C -0.057 176.069 176.117 0.014 0.000 1.014 128 I CA -0.897 60.404 61.300 0.002 0.000 1.093 128 I CB 1.748 39.735 38.000 -0.021 0.000 1.267 128 I HN 0.031 nan 8.210 nan 0.000 0.431 129 V N 7.373 127.313 119.914 0.044 0.000 2.513 129 V HA 0.531 4.649 4.120 -0.004 0.000 0.299 129 V C -0.535 175.614 176.094 0.091 0.000 1.035 129 V CA -0.583 61.750 62.300 0.055 0.000 0.889 129 V CB 2.096 33.948 31.823 0.049 0.000 0.988 129 V HN 0.510 nan 8.190 nan 0.000 0.440 130 L N 7.255 128.509 121.223 0.052 0.000 2.275 130 L HA 0.589 4.927 4.340 -0.004 0.000 0.288 130 L C -0.064 176.868 176.870 0.103 0.000 1.046 130 L CA -0.454 54.417 54.840 0.051 0.000 0.805 130 L CB 1.205 43.242 42.059 -0.038 0.000 1.193 130 L HN 0.598 nan 8.230 nan 0.000 0.426 131 K N 2.833 123.340 120.400 0.178 0.000 2.316 131 K HA 0.873 5.191 4.320 -0.004 0.000 0.251 131 K C -0.945 175.762 176.600 0.179 0.000 0.934 131 K CA -0.660 55.724 56.287 0.162 0.000 0.802 131 K CB 2.774 35.342 32.500 0.113 0.000 1.171 131 K HN 0.651 nan 8.250 nan 0.000 0.426 132 A N 2.105 125.042 122.820 0.196 0.000 2.556 132 A HA 0.618 4.936 4.320 -0.004 0.000 0.294 132 A C -1.505 176.219 177.584 0.233 0.000 1.091 132 A CA -0.937 51.251 52.037 0.252 0.000 0.704 132 A CB 1.227 20.413 19.000 0.309 0.000 1.300 132 A HN 0.676 nan 8.150 nan 0.000 0.406 133 N N 0.665 119.488 118.700 0.204 0.000 2.399 133 N HA 0.796 5.534 4.740 -0.004 0.000 0.280 133 N C -1.196 174.395 175.510 0.135 0.000 1.008 133 N CA -0.060 52.981 53.050 -0.015 0.000 0.894 133 N CB 1.160 39.665 38.487 0.031 0.000 1.273 133 N HN 0.618 nan 8.380 nan 0.000 0.486 134 F N -1.434 118.387 119.950 -0.215 0.000 2.693 134 F HA 0.666 5.191 4.527 -0.004 0.000 0.309 134 F C -0.249 175.491 175.800 -0.100 0.000 1.129 134 F CA -1.322 56.655 58.000 -0.039 0.000 0.948 134 F CB 0.578 39.590 39.000 0.020 0.000 1.315 134 F HN 0.230 nan 8.300 nan 0.000 0.447 135 S N 1.143 116.977 115.700 0.224 0.000 2.654 135 S HA 0.868 5.336 4.470 -0.004 0.000 0.283 135 S C -0.498 174.150 174.600 0.081 0.000 1.180 135 S CA -0.050 58.199 58.200 0.082 0.000 1.021 135 S CB 1.621 64.896 63.200 0.126 0.000 1.018 135 S HN 1.718 nan 8.310 nan 0.000 0.532 136 V N -0.265 119.582 119.914 -0.112 0.000 3.046 136 V HA 0.891 5.008 4.120 -0.004 0.000 0.316 136 V C -0.541 175.445 176.094 -0.181 0.000 1.104 136 V CA -0.985 61.219 62.300 -0.161 0.000 1.006 136 V CB 1.328 32.843 31.823 -0.514 0.000 1.058 136 V HN 1.115 nan 8.190 nan 0.000 0.440 137 I N 1.537 121.996 120.570 -0.185 0.000 2.828 137 I HA 0.519 4.686 4.170 -0.004 0.000 0.295 137 I C -0.894 175.076 176.117 -0.244 0.000 1.459 137 I CA -0.714 60.373 61.300 -0.356 0.000 1.015 137 I CB 1.902 39.518 38.000 -0.640 0.000 1.345 137 I HN 0.796 nan 8.210 nan 0.000 0.449 138 F N 5.462 125.424 119.950 0.020 0.000 3.100 138 F HA -0.262 4.263 4.527 -0.004 0.000 0.283 138 F C 1.161 176.984 175.800 0.038 0.000 0.900 138 F CA 1.320 59.332 58.000 0.020 0.000 1.010 138 F CB -2.594 36.409 39.000 0.005 0.000 1.029 138 F HN 0.871 nan 8.300 nan 0.000 0.637 139 N N -0.377 118.446 118.700 0.205 0.000 2.782 139 N HA -0.285 4.453 4.740 -0.004 0.000 0.251 139 N C 0.318 176.027 175.510 0.331 0.000 1.101 139 N CA 1.091 54.307 53.050 0.276 0.000 0.764 139 N CB -0.225 38.386 38.487 0.206 0.000 1.122 139 N HN 0.839 nan 8.380 nan 0.000 0.561 140 R N -0.163 120.468 120.500 0.218 0.000 2.836 140 R HA 0.512 4.850 4.340 -0.004 0.000 0.269 140 R C -0.127 176.286 176.300 0.188 0.000 1.010 140 R CA -0.854 55.340 56.100 0.155 0.000 0.930 140 R CB 1.019 31.229 30.300 -0.150 0.000 1.218 140 R HN 0.097 nan 8.270 nan 0.000 0.473 141 L N 1.618 123.019 121.223 0.296 0.000 2.525 141 L HA -0.009 4.329 4.340 -0.004 0.000 0.278 141 L C 1.032 178.020 176.870 0.197 0.000 1.218 141 L CA 0.572 55.562 54.840 0.249 0.000 0.878 141 L CB 0.701 42.835 42.059 0.125 0.000 1.127 141 L HN 0.997 nan 8.230 nan 0.000 0.492 142 E N 2.096 122.384 120.200 0.148 0.000 2.121 142 E HA 0.102 4.449 4.350 -0.004 0.000 0.194 142 E C -0.436 176.213 176.600 0.082 0.000 0.940 142 E CA 0.346 56.789 56.400 0.072 0.000 0.884 142 E CB 0.589 30.280 29.700 -0.016 0.000 0.874 142 E HN 0.734 nan 8.360 nan 0.000 0.471 143 T N 1.221 115.857 114.554 0.137 0.000 2.921 143 T HA 0.353 4.700 4.350 -0.004 0.000 0.297 143 T C -1.246 173.678 174.700 0.373 0.000 1.013 143 T CA -0.625 61.571 62.100 0.160 0.000 0.990 143 T CB 1.797 70.672 68.868 0.012 0.000 1.023 143 T HN 0.146 nan 8.240 nan 0.000 0.447 144 L N 4.096 125.671 121.223 0.586 0.000 2.290 144 L HA 0.473 4.811 4.340 -0.004 0.000 0.284 144 L C 0.357 177.407 176.870 0.299 0.000 1.078 144 L CA 0.034 55.077 54.840 0.338 0.000 0.815 144 L CB 0.259 42.369 42.059 0.084 0.000 1.162 144 L HN 0.639 nan 8.230 nan 0.000 0.435 145 I N 4.878 125.619 120.570 0.285 0.000 2.385 145 I HA 0.201 4.369 4.170 -0.004 0.000 0.244 145 I C -0.074 176.143 176.117 0.167 0.000 1.089 145 I CA 0.706 62.145 61.300 0.232 0.000 1.410 145 I CB -0.084 38.086 38.000 0.283 0.000 1.117 145 I HN 0.538 nan 8.210 nan 0.000 0.429 146 L N -0.489 120.833 121.223 0.165 0.000 2.591 146 L HA 0.533 4.870 4.340 -0.004 0.000 0.257 146 L C -1.786 175.150 176.870 0.110 0.000 0.935 146 L CA -0.366 54.543 54.840 0.116 0.000 0.873 146 L CB 1.789 43.919 42.059 0.119 0.000 1.397 146 L HN -0.037 nan 8.230 nan 0.000 0.414 147 L N 4.060 125.316 121.223 0.055 0.000 2.386 147 L HA 0.764 5.101 4.340 -0.004 0.000 0.271 147 L C -1.124 175.729 176.870 -0.028 0.000 0.993 147 L CA -0.359 54.503 54.840 0.037 0.000 0.819 147 L CB 1.493 43.546 42.059 -0.010 0.000 1.294 147 L HN 0.717 nan 8.230 nan 0.000 0.414 148 R N 3.430 123.905 120.500 -0.042 0.000 2.744 148 R HA 0.763 5.100 4.340 -0.004 0.000 0.279 148 R C -1.255 174.827 176.300 -0.362 0.000 0.977 148 R CA -0.884 55.027 56.100 -0.316 0.000 0.906 148 R CB 2.166 32.133 30.300 -0.555 0.000 1.197 148 R HN 0.704 nan 8.270 nan 0.000 0.463 149 A N 2.804 125.294 122.820 -0.549 0.000 2.292 149 A HA 0.731 5.049 4.320 -0.004 0.000 0.319 149 A C -1.113 176.120 177.584 -0.584 0.000 1.206 149 A CA -0.326 51.496 52.037 -0.359 0.000 0.835 149 A CB 0.327 19.173 19.000 -0.257 0.000 1.164 149 A HN 0.531 nan 8.150 nan 0.000 0.505 150 F N 0.804 120.656 119.950 -0.164 0.000 2.551 150 F HA 0.496 5.021 4.527 -0.003 0.000 0.316 150 F C 1.184 176.917 175.800 -0.111 0.000 1.089 150 F CA -0.240 57.667 58.000 -0.156 0.000 0.915 150 F CB 2.367 41.290 39.000 -0.128 0.000 1.186 150 F HN 0.716 nan 8.300 nan 0.000 0.456 151 T N -1.964 112.628 114.554 0.064 0.000 2.698 151 T HA 0.169 4.517 4.350 -0.004 0.000 0.295 151 T C 0.926 175.655 174.700 0.048 0.000 1.007 151 T CA -0.431 61.687 62.100 0.031 0.000 0.980 151 T CB 0.683 69.551 68.868 0.001 0.000 1.036 151 T HN 0.728 nan 8.240 nan 0.000 0.526 152 E N 0.040 120.252 120.200 0.020 0.000 2.268 152 E HA -0.110 4.237 4.350 -0.004 0.000 0.195 152 E C 1.895 178.497 176.600 0.004 0.000 0.995 152 E CA 0.838 57.243 56.400 0.008 0.000 0.836 152 E CB -0.031 29.669 29.700 0.001 0.000 0.763 152 E HN 0.632 nan 8.360 nan 0.000 0.491 153 E N -0.520 119.687 120.200 0.011 0.000 2.274 153 E HA -0.013 4.335 4.350 -0.004 0.000 0.194 153 E C 1.167 177.779 176.600 0.020 0.000 0.996 153 E CA 0.790 57.196 56.400 0.010 0.000 0.840 153 E CB 0.175 29.881 29.700 0.009 0.000 0.772 153 E HN 0.344 nan 8.360 nan 0.000 0.491 154 G N -0.537 108.295 108.800 0.052 0.000 2.134 154 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.209 154 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.209 154 G C 0.269 175.285 174.900 0.193 0.000 0.993 154 G CA -0.035 45.128 45.100 0.105 0.000 0.669 154 G HN 0.509 nan 8.290 nan 0.000 0.519 155 A N 0.027 122.902 122.820 0.092 0.000 2.354 155 A HA 0.757 5.075 4.320 -0.004 0.000 0.269 155 A C 0.595 178.085 177.584 -0.157 0.000 1.109 155 A CA -0.322 51.710 52.037 -0.009 0.000 0.800 155 A CB 0.424 19.399 19.000 -0.042 0.000 1.045 155 A HN 0.749 nan 8.150 nan 0.000 0.489 156 I N 2.670 123.001 120.570 -0.398 0.000 2.441 156 I HA 0.212 4.379 4.170 -0.004 0.000 0.287 156 I C 1.034 176.673 176.117 -0.797 0.000 1.049 156 I CA -0.116 60.624 61.300 -0.933 0.000 1.381 156 I CB 1.437 38.554 38.000 -1.471 0.000 1.409 156 I HN 0.570 nan 8.210 nan 0.000 0.523 157 V N 1.972 121.457 119.914 -0.715 0.000 3.502 157 V HA 0.627 4.744 4.120 -0.004 0.000 0.288 157 V C 0.487 176.427 176.094 -0.257 0.000 1.461 157 V CA 0.264 62.359 62.300 -0.342 0.000 1.029 157 V CB 0.157 31.875 31.823 -0.176 0.000 0.843 157 V HN 0.837 nan 8.190 nan 0.000 0.438 158 G N -0.178 108.311 108.800 -0.518 0.000 2.576 158 G HA2 0.630 4.587 3.960 -0.004 0.000 0.290 158 G HA3 0.630 4.587 3.960 -0.004 0.000 0.290 158 G C -1.928 172.813 174.900 -0.265 0.000 1.442 158 G CA -0.034 44.955 45.100 -0.185 0.000 0.792 158 G HN 0.438 nan 8.290 nan 0.000 0.491 159 E N -0.767 119.411 120.200 -0.036 0.000 2.388 159 E HA 0.492 4.840 4.350 -0.004 0.000 0.282 159 E C -1.816 174.786 176.600 0.003 0.000 1.026 159 E CA -0.771 55.617 56.400 -0.020 0.000 0.820 159 E CB 2.143 31.938 29.700 0.159 0.000 1.226 159 E HN 0.471 nan 8.360 nan 0.000 0.432 160 I N 2.980 123.537 120.570 -0.023 0.000 2.447 160 I HA 0.394 4.561 4.170 -0.004 0.000 0.287 160 I C -0.559 175.546 176.117 -0.021 0.000 1.023 160 I CA -0.617 60.661 61.300 -0.037 0.000 1.083 160 I CB 1.865 39.815 38.000 -0.083 0.000 1.245 160 I HN 0.578 nan 8.210 nan 0.000 0.434 161 S N 5.585 121.275 115.700 -0.017 0.000 2.595 161 S HA 0.742 5.210 4.470 -0.004 0.000 0.281 161 S C -3.039 171.542 174.600 -0.031 0.000 1.117 161 S CA -1.746 56.453 58.200 -0.003 0.000 0.873 161 S CB 2.166 65.390 63.200 0.040 0.000 1.108 161 S HN 0.192 nan 8.310 nan 0.000 0.477 162 P HA 0.284 nan 4.420 nan 0.000 0.272 162 P C -0.591 176.724 177.300 0.025 0.000 1.223 162 P CA -0.494 62.611 63.100 0.008 0.000 0.784 162 P CB 0.217 31.979 31.700 0.105 0.000 0.923 163 L N 4.505 125.744 121.223 0.027 0.000 2.461 163 L HA 0.110 4.448 4.340 -0.004 0.000 0.272 163 L C -0.771 176.120 176.870 0.035 0.000 1.197 163 L CA -1.368 53.487 54.840 0.025 0.000 0.836 163 L CB -0.009 42.063 42.059 0.022 0.000 1.105 163 L HN 0.357 nan 8.230 nan 0.000 0.477 164 P HA -0.144 nan 4.420 nan 0.000 0.219 164 P C 1.373 178.689 177.300 0.027 0.000 1.146 164 P CA 1.054 64.169 63.100 0.026 0.000 0.808 164 P CB 0.205 31.915 31.700 0.017 0.000 0.779 165 S N 0.158 115.874 115.700 0.026 0.000 2.402 165 S HA -0.113 4.355 4.470 -0.004 0.000 0.233 165 S C 1.071 175.692 174.600 0.035 0.000 1.030 165 S CA 0.666 58.882 58.200 0.026 0.000 1.003 165 S CB -1.092 62.123 63.200 0.025 0.000 0.813 165 S HN 0.187 nan 8.310 nan 0.000 0.477 166 L N 0.405 121.657 121.223 0.048 0.000 3.664 166 L HA -0.124 4.213 4.340 -0.004 0.000 0.560 166 L C -1.765 175.142 176.870 0.061 0.000 1.285 166 L CA -0.358 54.521 54.840 0.065 0.000 0.864 166 L CB -1.362 40.727 42.059 0.051 0.000 1.512 166 L HN 0.268 nan 8.230 nan 0.000 0.853 167 P HA 0.106 nan 4.420 nan 0.000 0.245 167 P C 0.910 178.246 177.300 0.060 0.000 1.212 167 P CA 1.336 64.471 63.100 0.058 0.000 0.774 167 P CB 0.619 32.353 31.700 0.058 0.000 0.999 168 G N 1.454 110.298 108.800 0.073 0.000 2.767 168 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.686 168 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.686 168 G C -0.710 174.231 174.900 0.067 0.000 1.213 168 G CA -0.322 44.781 45.100 0.004 0.000 0.803 168 G HN 0.758 nan 8.290 nan 0.000 0.603 169 H N -1.212 117.882 119.070 0.039 0.000 2.981 169 H HA 0.861 5.415 4.556 -0.004 0.000 0.327 169 H C 0.003 175.364 175.328 0.056 0.000 1.342 169 H CA -0.224 55.848 56.048 0.040 0.000 1.123 169 H CB 1.509 31.289 29.762 0.030 0.000 1.851 169 H HN 1.369 nan 8.280 nan 0.000 0.531 170 T N -2.632 112.051 114.554 0.216 0.000 2.888 170 T HA 0.177 4.524 4.350 -0.004 0.000 0.288 170 T C 0.854 175.698 174.700 0.241 0.000 1.063 170 T CA -0.454 61.758 62.100 0.186 0.000 1.010 170 T CB 1.531 70.494 68.868 0.159 0.000 1.214 170 T HN 0.706 nan 8.240 nan 0.000 0.533 171 Y N 0.943 121.312 120.300 0.116 0.000 2.151 171 Y HA -0.169 4.379 4.550 -0.004 0.000 0.284 171 Y C 2.364 178.317 175.900 0.089 0.000 1.166 171 Y CA 2.190 60.349 58.100 0.097 0.000 1.163 171 Y CB -0.317 38.200 38.460 0.095 0.000 0.974 171 Y HN 0.682 nan 8.280 nan 0.000 0.511 172 E N 0.406 120.628 120.200 0.036 0.000 2.118 172 E HA -0.203 4.145 4.350 -0.004 0.000 0.195 172 E C 1.788 178.343 176.600 -0.074 0.000 0.992 172 E CA 1.488 57.844 56.400 -0.074 0.000 0.804 172 E CB -0.328 29.416 29.700 0.075 0.000 0.741 172 E HN 0.668 nan 8.360 nan 0.000 0.458 173 D N 0.356 120.756 120.400 0.000 0.000 2.097 173 D HA -0.111 4.527 4.640 -0.004 0.000 0.195 173 D C 2.190 178.450 176.300 -0.067 0.000 0.989 173 D CA 0.721 54.718 54.000 -0.004 0.000 0.827 173 D CB -0.288 40.548 40.800 0.059 0.000 0.966 173 D HN 0.029 nan 8.370 nan 0.000 0.456 174 V N 1.493 121.356 119.914 -0.086 0.000 2.295 174 V HA -0.234 3.884 4.120 -0.004 0.000 0.246 174 V C 2.529 178.537 176.094 -0.143 0.000 1.049 174 V CA 1.689 63.907 62.300 -0.137 0.000 1.024 174 V CB -0.516 31.233 31.823 -0.124 0.000 0.648 174 V HN 0.212 nan 8.190 nan 0.000 0.447 175 K N 0.363 120.641 120.400 -0.202 0.000 2.063 175 K HA -0.265 4.052 4.320 -0.004 0.000 0.208 175 K C 1.940 178.562 176.600 0.035 0.000 1.048 175 K CA 2.096 58.329 56.287 -0.090 0.000 0.928 175 K CB -0.283 32.024 32.500 -0.322 0.000 0.713 175 K HN 0.438 nan 8.250 nan 0.000 0.442 176 N N 0.755 119.439 118.700 -0.026 0.000 2.166 176 N HA -0.137 4.601 4.740 -0.004 0.000 0.186 176 N C 1.691 177.180 175.510 -0.035 0.000 1.019 176 N CA 1.481 54.533 53.050 0.003 0.000 0.856 176 N CB -0.353 38.127 38.487 -0.011 0.000 0.993 176 N HN 0.377 nan 8.380 nan 0.000 0.426 177 A N 0.456 123.229 122.820 -0.078 0.000 1.970 177 A HA 0.016 4.334 4.320 -0.004 0.000 0.216 177 A C 2.458 179.944 177.584 -0.163 0.000 1.170 177 A CA 0.756 52.730 52.037 -0.106 0.000 0.645 177 A CB -0.479 18.453 19.000 -0.113 0.000 0.816 177 A HN 0.087 nan 8.150 nan 0.000 0.447 178 V N 0.032 119.814 119.914 -0.220 0.000 2.358 178 V HA -0.163 3.955 4.120 -0.004 0.000 0.246 178 V C 2.816 178.556 176.094 -0.591 0.000 1.047 178 V CA 1.843 63.895 62.300 -0.413 0.000 1.035 178 V CB -1.393 30.135 31.823 -0.493 0.000 0.658 178 V HN 0.587 nan 8.190 nan 0.000 0.452 179 G N -0.199 108.339 108.800 -0.438 0.000 2.440 179 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.218 179 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.218 179 G C 1.677 176.488 174.900 -0.148 0.000 1.154 179 G CA 1.321 46.274 45.100 -0.245 0.000 0.767 179 G HN 0.377 nan 8.290 nan 0.000 0.552 180 V N 0.586 120.429 119.914 -0.118 0.000 2.270 180 V HA -0.118 4.000 4.120 -0.004 0.000 0.245 180 V C 2.673 178.704 176.094 -0.105 0.000 1.043 180 V CA 1.692 63.940 62.300 -0.085 0.000 1.014 180 V CB -0.475 31.305 31.823 -0.071 0.000 0.645 180 V HN 0.366 nan 8.190 nan 0.000 0.447 181 L N 0.054 121.190 121.223 -0.145 0.000 2.012 181 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 181 L C 2.187 178.976 176.870 -0.134 0.000 1.073 181 L CA 2.021 56.782 54.840 -0.132 0.000 0.748 181 L CB -0.566 41.398 42.059 -0.159 0.000 0.891 181 L HN 0.234 nan 8.230 nan 0.000 0.431 182 I N -0.573 119.868 120.570 -0.215 0.000 2.286 182 I HA -0.234 3.934 4.170 -0.004 0.000 0.248 182 I C 2.457 178.536 176.117 -0.064 0.000 1.115 182 I CA 1.190 62.382 61.300 -0.179 0.000 1.392 182 I CB -1.136 36.677 38.000 -0.312 0.000 1.065 182 I HN 0.468 nan 8.210 nan 0.000 0.418 183 G N 0.700 109.471 108.800 -0.049 0.000 2.446 183 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 183 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 183 G C 1.706 176.645 174.900 0.064 0.000 1.168 183 G CA 0.893 46.006 45.100 0.022 0.000 0.771 183 G HN 0.492 nan 8.290 nan 0.000 0.551 184 G N 0.587 109.403 108.800 0.026 0.000 2.408 184 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.217 184 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.217 184 G C 1.822 176.799 174.900 0.128 0.000 1.150 184 G CA 0.641 45.779 45.100 0.065 0.000 0.776 184 G HN 0.419 nan 8.290 nan 0.000 0.542 185 L N 0.006 121.264 121.223 0.058 0.000 2.046 185 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 185 L C 2.858 179.768 176.870 0.066 0.000 1.077 185 L CA 1.284 56.152 54.840 0.045 0.000 0.747 185 L CB -0.294 41.759 42.059 -0.010 0.000 0.896 185 L HN 0.294 nan 8.230 nan 0.000 0.432 186 E N -0.964 119.283 120.200 0.079 0.000 2.285 186 E HA -0.216 4.132 4.350 -0.004 0.000 0.194 186 E C 1.868 178.529 176.600 0.102 0.000 0.997 186 E CA 0.549 56.992 56.400 0.071 0.000 0.845 186 E CB -0.138 29.603 29.700 0.068 0.000 0.782 186 E HN 0.585 nan 8.360 nan 0.000 0.491 187 W N 2.160 123.455 121.300 -0.009 0.000 2.363 187 W HA -0.113 4.545 4.660 -0.004 0.000 0.296 187 W C 0.747 177.263 176.519 -0.005 0.000 1.212 187 W CA 0.911 58.253 57.345 -0.005 0.000 1.260 187 W CB -0.033 29.423 29.460 -0.006 0.000 1.131 187 W HN -0.033 nan 8.180 nan 0.000 0.530 188 N N 0.465 119.171 118.700 0.011 0.000 2.362 188 N HA 0.081 4.819 4.740 -0.004 0.000 0.211 188 N C 1.207 176.658 175.510 -0.099 0.000 1.170 188 N CA 1.177 54.170 53.050 -0.095 0.000 0.828 188 N CB -0.450 38.068 38.487 0.050 0.000 1.034 188 N HN 0.256 nan 8.380 nan 0.000 0.475 189 G N 0.783 109.519 108.800 -0.106 0.000 2.203 189 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.263 189 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.263 189 G C 0.014 174.889 174.900 -0.041 0.000 1.012 189 G CA -0.131 44.921 45.100 -0.081 0.000 0.749 189 G HN 0.326 nan 8.290 nan 0.000 0.512 190 N N 0.238 118.925 118.700 -0.021 0.000 2.530 190 N HA 0.364 5.102 4.740 -0.004 0.000 0.277 190 N C 0.005 175.512 175.510 -0.006 0.000 1.168 190 N CA 0.240 53.282 53.050 -0.012 0.000 0.979 190 N CB 0.890 39.373 38.487 -0.008 0.000 1.141 190 N HN 0.095 nan 8.380 nan 0.000 0.459 191 T N 1.222 115.773 114.554 -0.005 0.000 2.728 191 T HA 0.297 4.645 4.350 -0.004 0.000 0.296 191 T C 0.174 174.876 174.700 0.005 0.000 0.940 191 T CA -0.484 61.618 62.100 0.003 0.000 1.013 191 T CB 0.543 69.413 68.868 0.003 0.000 0.912 191 T HN 0.077 nan 8.240 nan 0.000 0.484 192 V N 5.869 125.789 119.914 0.010 0.000 2.398 192 V HA 0.574 4.692 4.120 -0.004 0.000 0.286 192 V C 0.302 176.410 176.094 0.023 0.000 1.026 192 V CA -1.034 61.268 62.300 0.004 0.000 0.868 192 V CB 1.170 32.983 31.823 -0.017 0.000 0.982 192 V HN 0.847 nan 8.190 nan 0.000 0.443 193 R N 3.584 124.098 120.500 0.023 0.000 2.778 193 R HA 0.910 5.248 4.340 -0.004 0.000 0.277 193 R C -0.913 175.410 176.300 0.038 0.000 0.977 193 R CA -0.759 55.365 56.100 0.041 0.000 0.950 193 R CB 2.126 32.448 30.300 0.037 0.000 1.165 193 R HN 0.525 nan 8.270 nan 0.000 0.474 194 V N -0.853 119.100 119.914 0.065 0.000 2.881 194 V HA 0.582 4.699 4.120 -0.004 0.000 0.316 194 V C 0.402 176.545 176.094 0.083 0.000 1.070 194 V CA -0.779 61.562 62.300 0.068 0.000 0.976 194 V CB 1.653 33.531 31.823 0.092 0.000 1.038 194 V HN 1.042 nan 8.190 nan 0.000 0.446 195 S N 1.455 117.209 115.700 0.090 0.000 2.589 195 S HA 0.182 4.650 4.470 -0.004 0.000 0.265 195 S C 0.869 175.533 174.600 0.107 0.000 1.342 195 S CA 0.168 58.420 58.200 0.087 0.000 1.005 195 S CB 0.616 63.875 63.200 0.099 0.000 0.909 195 S HN 0.855 nan 8.310 nan 0.000 0.555 196 E N 1.593 121.842 120.200 0.083 0.000 2.058 196 E HA -0.165 4.183 4.350 -0.004 0.000 0.194 196 E C 1.824 178.495 176.600 0.119 0.000 0.997 196 E CA 1.259 57.704 56.400 0.075 0.000 0.801 196 E CB -0.628 29.100 29.700 0.046 0.000 0.746 196 E HN 0.672 nan 8.360 nan 0.000 0.450 197 N N 0.841 119.654 118.700 0.189 0.000 2.069 197 N HA -0.141 4.597 4.740 -0.004 0.000 0.191 197 N C 2.111 177.929 175.510 0.513 0.000 1.031 197 N CA 0.900 54.176 53.050 0.377 0.000 0.852 197 N CB -0.437 38.246 38.487 0.328 0.000 1.018 197 N HN 0.207 nan 8.380 nan 0.000 0.423 198 I N 1.302 122.103 120.570 0.386 0.000 2.286 198 I HA -0.266 3.901 4.170 -0.004 0.000 0.248 198 I C 2.412 178.673 176.117 0.239 0.000 1.115 198 I CA 1.025 62.491 61.300 0.277 0.000 1.392 198 I CB -0.205 37.903 38.000 0.179 0.000 1.065 198 I HN 0.179 nan 8.210 nan 0.000 0.418 199 Q N 0.113 120.027 119.800 0.189 0.000 2.050 199 Q HA -0.268 4.070 4.340 -0.004 0.000 0.202 199 Q C 2.344 178.367 176.000 0.039 0.000 0.980 199 Q CA 1.675 57.557 55.803 0.131 0.000 0.840 199 Q CB -0.127 28.660 28.738 0.081 0.000 0.898 199 Q HN 0.281 nan 8.270 nan 0.000 0.424 200 R N -0.162 120.308 120.500 -0.050 0.000 2.066 200 R HA -0.104 4.233 4.340 -0.004 0.000 0.232 200 R C 1.187 177.276 176.300 -0.352 0.000 1.131 200 R CA 1.698 57.601 56.100 -0.328 0.000 0.955 200 R CB -0.123 29.790 30.300 -0.644 0.000 0.851 200 R HN 0.179 nan 8.270 nan 0.000 0.432 201 F N -1.909 118.159 119.950 0.195 0.000 2.727 201 F HA 0.474 4.999 4.527 -0.004 0.000 0.302 201 F C 1.620 177.552 175.800 0.219 0.000 1.107 201 F CA 0.308 58.432 58.000 0.206 0.000 1.277 201 F CB 0.567 39.783 39.000 0.360 0.000 1.079 201 F HN 0.184 nan 8.300 nan 0.000 0.594 202 A N -1.830 121.181 122.820 0.317 0.000 2.141 202 A HA 0.291 4.609 4.320 -0.004 0.000 0.201 202 A C 0.100 177.846 177.584 0.270 0.000 1.344 202 A CA 0.002 52.151 52.037 0.188 0.000 0.971 202 A CB 0.937 19.829 19.000 -0.179 0.000 1.035 202 A HN 0.350 nan 8.150 nan 0.000 0.480 203 W N 0.000 121.330 121.300 0.051 0.000 2.388 203 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 203 W CA 0.000 57.350 57.345 0.009 0.000 1.226 203 W CB 0.000 29.436 29.460 -0.041 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535