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 1hq3_1_C DATA FIRST_RESID 41 DATA SEQUENCE YRPGTVALRE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DLRFQSSAVM DATA SEQUENCE ALQEASEAYL VGLFEDTNLC AIHAKRVTIM PKDIQLARRI RGERA 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.201 41 Y C 0.000 175.897 175.900 -0.004 0.000 1.272 41 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 41 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 42 R N 2.281 122.937 120.500 0.261 0.000 2.734 42 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 42 R C -2.074 174.274 176.300 0.081 0.000 1.044 42 R CA -0.761 55.410 56.100 0.120 0.000 1.128 42 R CB 0.522 30.872 30.300 0.083 0.000 1.010 42 R HN 0.310 nan 8.270 nan 0.000 0.461 43 P HA -0.071 nan 4.420 nan 0.000 0.218 43 P C 0.933 178.246 177.300 0.022 0.000 1.148 43 P CA 1.579 64.698 63.100 0.033 0.000 0.822 43 P CB -0.004 31.709 31.700 0.021 0.000 0.784 44 G N -0.692 108.117 108.800 0.015 0.000 2.446 44 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 44 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 44 G C 1.430 176.322 174.900 -0.013 0.000 1.168 44 G CA 1.551 46.650 45.100 -0.001 0.000 0.771 44 G HN 0.186 nan 8.290 nan 0.000 0.551 45 T N 0.785 115.329 114.554 -0.017 0.000 2.788 45 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 45 T C 2.501 177.188 174.700 -0.023 0.000 1.044 45 T CA 1.170 63.234 62.100 -0.060 0.000 1.139 45 T CB -0.172 68.618 68.868 -0.129 0.000 0.867 45 T HN 0.081 nan 8.240 nan 0.000 0.454 46 V N 1.555 121.483 119.914 0.023 0.000 2.379 46 V HA -0.086 4.033 4.120 -0.000 0.000 0.245 46 V C 2.900 179.003 176.094 0.016 0.000 1.044 46 V CA 1.467 63.786 62.300 0.032 0.000 1.036 46 V CB -1.217 30.635 31.823 0.048 0.000 0.664 46 V HN 0.516 nan 8.190 nan 0.000 0.453 47 A N 0.084 122.910 122.820 0.011 0.000 1.865 47 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 47 A C 2.223 179.808 177.584 0.002 0.000 1.191 47 A CA 1.949 53.990 52.037 0.007 0.000 0.623 47 A CB -0.702 18.297 19.000 -0.003 0.000 0.826 47 A HN 0.471 nan 8.150 nan 0.000 0.444 48 L N -1.053 120.163 121.223 -0.013 0.000 2.081 48 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 48 L C 2.837 179.692 176.870 -0.025 0.000 1.080 48 L CA 1.838 56.665 54.840 -0.021 0.000 0.754 48 L CB -0.438 41.600 42.059 -0.036 0.000 0.893 48 L HN 0.491 nan 8.230 nan 0.000 0.433 49 R N 0.276 120.759 120.500 -0.028 0.000 2.092 49 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 49 R C 2.076 178.347 176.300 -0.049 0.000 1.119 49 R CA 1.388 57.465 56.100 -0.039 0.000 0.970 49 R CB -0.014 30.268 30.300 -0.030 0.000 0.864 49 R HN 0.423 nan 8.270 nan 0.000 0.440 50 E N 0.259 120.451 120.200 -0.014 0.000 2.072 50 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 50 E C 2.040 178.672 176.600 0.054 0.000 0.985 50 E CA 1.363 57.773 56.400 0.016 0.000 0.801 50 E CB -0.064 29.714 29.700 0.131 0.000 0.750 50 E HN 0.394 nan 8.360 nan 0.000 0.452 51 I N 0.852 121.453 120.570 0.051 0.000 2.179 51 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 51 I C 2.509 178.636 176.117 0.017 0.000 1.088 51 I CA 1.235 62.568 61.300 0.054 0.000 1.357 51 I CB -0.254 37.758 38.000 0.020 0.000 1.051 51 I HN 0.035 nan 8.210 nan 0.000 0.409 52 R N 0.203 120.689 120.500 -0.023 0.000 2.081 52 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 52 R C 2.469 178.721 176.300 -0.079 0.000 1.131 52 R CA 1.382 57.457 56.100 -0.041 0.000 0.960 52 R CB -0.424 29.848 30.300 -0.047 0.000 0.856 52 R HN 0.357 nan 8.270 nan 0.000 0.436 53 R N 0.144 120.550 120.500 -0.156 0.000 2.066 53 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 53 R C 1.612 177.718 176.300 -0.324 0.000 1.131 53 R CA 1.604 57.530 56.100 -0.290 0.000 0.955 53 R CB -0.206 29.811 30.300 -0.473 0.000 0.851 53 R HN 0.217 nan 8.270 nan 0.000 0.432 54 Y N 0.859 121.148 120.300 -0.019 0.000 2.439 54 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 54 Y C 2.174 178.065 175.900 -0.015 0.000 1.130 54 Y CA 0.864 58.953 58.100 -0.019 0.000 1.254 54 Y CB -0.045 38.399 38.460 -0.026 0.000 1.000 54 Y HN 0.182 nan 8.280 nan 0.000 0.554 55 Q N -0.213 119.640 119.800 0.088 0.000 2.435 55 Q HA -0.082 4.258 4.340 -0.000 0.000 0.207 55 Q C 1.476 177.492 176.000 0.027 0.000 0.956 55 Q CA 0.614 56.450 55.803 0.055 0.000 0.917 55 Q CB 0.177 28.936 28.738 0.033 0.000 0.997 55 Q HN 0.294 nan 8.270 nan 0.000 0.497 56 K N -0.063 120.340 120.400 0.004 0.000 2.356 56 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 56 K C 0.954 177.556 176.600 0.003 0.000 1.037 56 K CA 0.120 56.402 56.287 -0.007 0.000 1.014 56 K CB 0.453 32.935 32.500 -0.031 0.000 0.815 56 K HN -0.076 nan 8.250 nan 0.000 0.507 57 S N 0.927 116.638 115.700 0.019 0.000 2.610 57 S HA 0.176 4.646 4.470 -0.000 0.000 0.273 57 S C 1.005 175.636 174.600 0.052 0.000 1.274 57 S CA -0.135 58.089 58.200 0.040 0.000 1.023 57 S CB 0.943 64.192 63.200 0.082 0.000 0.962 57 S HN 0.395 nan 8.310 nan 0.000 0.523 58 T N 0.057 114.635 114.554 0.040 0.000 2.975 58 T HA 0.225 4.575 4.350 -0.000 0.000 0.261 58 T C 0.378 175.095 174.700 0.027 0.000 0.984 58 T CA -0.257 61.862 62.100 0.031 0.000 0.911 58 T CB -0.434 68.445 68.868 0.019 0.000 1.127 58 T HN 0.804 nan 8.240 nan 0.000 0.514 59 E N 2.277 122.498 120.200 0.035 0.000 2.437 59 E HA 0.254 4.604 4.350 -0.000 0.000 0.263 59 E C -0.389 176.219 176.600 0.013 0.000 1.030 59 E CA -0.537 55.879 56.400 0.026 0.000 0.934 59 E CB 0.434 30.158 29.700 0.040 0.000 0.943 59 E HN 0.349 nan 8.360 nan 0.000 0.444 60 L N 2.991 124.206 121.223 -0.013 0.000 2.485 60 L HA -0.047 4.293 4.340 -0.000 0.000 0.275 60 L C 1.025 177.871 176.870 -0.041 0.000 1.207 60 L CA -0.020 54.791 54.840 -0.048 0.000 0.855 60 L CB 0.255 42.267 42.059 -0.079 0.000 1.114 60 L HN 0.697 nan 8.230 nan 0.000 0.485 61 L N 3.675 124.858 121.223 -0.066 0.000 2.590 61 L HA 0.284 4.624 4.340 -0.000 0.000 0.227 61 L C 0.499 177.327 176.870 -0.070 0.000 1.099 61 L CA 0.058 54.852 54.840 -0.077 0.000 0.872 61 L CB 0.210 42.190 42.059 -0.133 0.000 1.088 61 L HN 0.487 nan 8.230 nan 0.000 0.479 62 I N 0.198 120.723 120.570 -0.076 0.000 2.488 62 I HA 0.201 4.371 4.170 -0.000 0.000 0.299 62 I C 0.426 176.532 176.117 -0.018 0.000 0.984 62 I CA -0.624 60.652 61.300 -0.039 0.000 1.250 62 I CB 1.242 39.216 38.000 -0.043 0.000 1.389 62 I HN 0.039 nan 8.210 nan 0.000 0.488 63 R N 4.451 124.966 120.500 0.026 0.000 2.537 63 R HA 0.086 4.426 4.340 -0.000 0.000 0.280 63 R C 0.992 177.334 176.300 0.071 0.000 1.058 63 R CA -0.503 55.620 56.100 0.038 0.000 1.057 63 R CB 0.607 30.931 30.300 0.040 0.000 0.973 63 R HN 0.516 nan 8.270 nan 0.000 0.438 64 K N 1.963 122.395 120.400 0.054 0.000 2.000 64 K HA -0.196 4.124 4.320 -0.000 0.000 0.218 64 K C 1.913 178.578 176.600 0.108 0.000 1.053 64 K CA 1.615 57.950 56.287 0.079 0.000 0.946 64 K CB -0.197 32.334 32.500 0.051 0.000 0.723 64 K HN 0.454 nan 8.250 nan 0.000 0.446 65 L N 0.303 121.566 121.223 0.067 0.000 2.012 65 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 65 L C -0.496 176.400 176.870 0.044 0.000 1.073 65 L CA 1.955 56.823 54.840 0.047 0.000 0.748 65 L CB -2.453 39.623 42.059 0.028 0.000 0.891 65 L HN 0.092 nan 8.230 nan 0.000 0.431 66 P HA -0.186 nan 4.420 nan 0.000 0.218 66 P C 1.898 179.233 177.300 0.059 0.000 1.149 66 P CA 1.145 64.273 63.100 0.045 0.000 0.817 66 P CB -0.088 31.645 31.700 0.055 0.000 0.785 67 F N 0.291 120.223 119.950 -0.030 0.000 2.113 67 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 67 F C 2.515 178.273 175.800 -0.069 0.000 1.103 67 F CA 1.393 59.369 58.000 -0.040 0.000 1.248 67 F CB -0.401 38.581 39.000 -0.029 0.000 0.999 67 F HN -0.172 nan 8.300 nan 0.000 0.475 68 Q N 0.349 120.143 119.800 -0.011 0.000 2.096 68 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 68 Q C 2.311 178.184 176.000 -0.212 0.000 0.982 68 Q CA 1.905 57.632 55.803 -0.126 0.000 0.850 68 Q CB -0.145 28.584 28.738 -0.016 0.000 0.901 68 Q HN 0.396 nan 8.270 nan 0.000 0.422 69 R N -0.143 120.274 120.500 -0.138 0.000 2.115 69 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 69 R C 2.342 178.529 176.300 -0.188 0.000 1.111 69 R CA 0.978 56.999 56.100 -0.132 0.000 0.976 69 R CB -0.298 29.958 30.300 -0.073 0.000 0.870 69 R HN 0.279 nan 8.270 nan 0.000 0.445 70 L N 0.616 121.689 121.223 -0.251 0.000 2.027 70 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 70 L C 2.048 178.699 176.870 -0.365 0.000 1.074 70 L CA 1.547 56.217 54.840 -0.284 0.000 0.745 70 L CB -0.428 41.438 42.059 -0.322 0.000 0.898 70 L HN -0.142 nan 8.230 nan 0.000 0.433 71 V N -0.064 119.522 119.914 -0.547 0.000 2.287 71 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 71 V C 2.835 178.661 176.094 -0.447 0.000 1.053 71 V CA 2.170 64.127 62.300 -0.572 0.000 1.027 71 V CB -0.620 30.734 31.823 -0.782 0.000 0.646 71 V HN 0.455 nan 8.190 nan 0.000 0.447 72 R N -0.219 120.052 120.500 -0.383 0.000 2.091 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 72 R C 2.418 178.645 176.300 -0.123 0.000 1.136 72 R CA 2.017 57.987 56.100 -0.215 0.000 0.959 72 R CB -0.374 29.842 30.300 -0.141 0.000 0.856 72 R HN 0.689 nan 8.270 nan 0.000 0.437 73 E N 0.282 120.396 120.200 -0.143 0.000 2.038 73 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 73 E C 1.869 178.388 176.600 -0.135 0.000 1.000 73 E CA 1.706 58.034 56.400 -0.119 0.000 0.803 73 E CB -0.118 29.509 29.700 -0.121 0.000 0.750 73 E HN 0.354 nan 8.360 nan 0.000 0.448 74 I N 0.985 121.463 120.570 -0.154 0.000 2.179 74 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 74 I C 2.653 178.683 176.117 -0.146 0.000 1.088 74 I CA 1.088 62.283 61.300 -0.175 0.000 1.357 74 I CB -0.388 37.551 38.000 -0.103 0.000 1.051 74 I HN 0.210 nan 8.210 nan 0.000 0.409 75 A N 0.023 122.875 122.820 0.053 0.000 1.908 75 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 75 A C 2.229 179.895 177.584 0.137 0.000 1.181 75 A CA 1.960 54.165 52.037 0.280 0.000 0.627 75 A CB -0.708 18.584 19.000 0.487 0.000 0.818 75 A HN 0.402 nan 8.150 nan 0.000 0.445 76 Q N 0.166 119.984 119.800 0.031 0.000 2.197 76 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 76 Q C 1.010 176.970 176.000 -0.068 0.000 0.984 76 Q CA 2.188 57.989 55.803 -0.003 0.000 0.869 76 Q CB -0.482 28.239 28.738 -0.028 0.000 0.906 76 Q HN 0.739 nan 8.270 nan 0.000 0.426 77 D N -1.533 118.740 120.400 -0.211 0.000 2.371 77 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 77 D C 0.464 176.577 176.300 -0.311 0.000 0.986 77 D CA 0.538 54.356 54.000 -0.303 0.000 0.899 77 D CB 0.140 40.670 40.800 -0.449 0.000 0.902 77 D HN 0.250 nan 8.370 nan 0.000 0.530 78 F N 0.258 120.216 119.950 0.014 0.000 2.399 78 F HA 0.317 4.844 4.527 -0.000 0.000 0.282 78 F C 0.844 176.649 175.800 0.008 0.000 1.027 78 F CA 0.074 58.081 58.000 0.011 0.000 1.333 78 F CB 0.220 39.231 39.000 0.018 0.000 1.132 78 F HN -0.330 nan 8.300 nan 0.000 0.590 79 K N 0.544 121.071 120.400 0.212 0.000 2.581 79 K HA 0.329 4.649 4.320 -0.000 0.000 0.249 79 K C -0.614 176.035 176.600 0.082 0.000 0.966 79 K CA -0.394 55.962 56.287 0.115 0.000 0.811 79 K CB 0.940 33.496 32.500 0.094 0.000 1.223 79 K HN 0.144 nan 8.250 nan 0.000 0.438 80 T N 0.660 115.244 114.554 0.050 0.000 2.788 80 T HA 0.275 4.625 4.350 -0.000 0.000 0.287 80 T C 0.184 174.905 174.700 0.036 0.000 1.007 80 T CA 0.102 62.224 62.100 0.037 0.000 1.005 80 T CB 0.553 69.434 68.868 0.021 0.000 1.012 80 T HN 0.722 nan 8.240 nan 0.000 0.530 81 D N -1.200 119.220 120.400 0.034 0.000 3.028 81 D HA -0.150 4.490 4.640 -0.000 0.000 0.207 81 D C -0.375 175.944 176.300 0.033 0.000 1.100 81 D CA 0.551 54.568 54.000 0.028 0.000 0.995 81 D CB -1.416 39.395 40.800 0.018 0.000 1.108 81 D HN 0.649 nan 8.370 nan 0.000 0.421 82 L N 0.478 121.732 121.223 0.051 0.000 2.371 82 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 82 L C 1.156 178.079 176.870 0.088 0.000 1.124 82 L CA -0.106 54.760 54.840 0.043 0.000 0.816 82 L CB 0.995 43.087 42.059 0.054 0.000 1.129 82 L HN -0.100 nan 8.230 nan 0.000 0.448 83 R N 2.186 122.709 120.500 0.038 0.000 2.832 83 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 83 R C -1.515 174.816 176.300 0.052 0.000 0.996 83 R CA -0.756 55.407 56.100 0.105 0.000 0.977 83 R CB 2.016 32.350 30.300 0.056 0.000 1.168 83 R HN 0.245 nan 8.270 nan 0.000 0.482 84 F N 0.861 120.819 119.950 0.013 0.000 2.482 84 F HA 0.279 4.806 4.527 -0.000 0.000 0.331 84 F C 0.589 176.402 175.800 0.021 0.000 1.115 84 F CA -0.601 57.410 58.000 0.018 0.000 0.955 84 F CB 1.962 40.974 39.000 0.020 0.000 1.136 84 F HN 0.247 nan 8.300 nan 0.000 0.452 85 Q N 0.937 120.818 119.800 0.136 0.000 2.395 85 Q HA 0.049 4.389 4.340 -0.000 0.000 0.271 85 Q C 1.261 177.354 176.000 0.153 0.000 1.026 85 Q CA 0.381 56.246 55.803 0.103 0.000 0.900 85 Q CB 1.063 29.838 28.738 0.061 0.000 1.266 85 Q HN 0.899 nan 8.270 nan 0.000 0.430 86 S N -0.018 115.749 115.700 0.112 0.000 2.402 86 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 86 S C 1.776 176.440 174.600 0.107 0.000 1.021 86 S CA 1.319 59.583 58.200 0.108 0.000 0.974 86 S CB -0.205 63.041 63.200 0.075 0.000 0.800 86 S HN 0.691 nan 8.310 nan 0.000 0.484 87 S N 2.144 117.898 115.700 0.091 0.000 2.453 87 S HA 0.229 4.699 4.470 -0.000 0.000 0.231 87 S C 1.985 176.650 174.600 0.107 0.000 1.005 87 S CA 0.547 58.795 58.200 0.081 0.000 0.949 87 S CB -0.694 62.540 63.200 0.058 0.000 0.774 87 S HN 0.754 nan 8.310 nan 0.000 0.510 88 A N 1.579 124.486 122.820 0.145 0.000 1.929 88 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 88 A C 2.346 180.081 177.584 0.251 0.000 1.176 88 A CA 1.374 53.530 52.037 0.200 0.000 0.628 88 A CB -0.966 18.182 19.000 0.247 0.000 0.816 88 A HN 0.430 nan 8.150 nan 0.000 0.444 89 V N -0.015 120.041 119.914 0.238 0.000 2.358 89 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 89 V C 2.640 178.869 176.094 0.225 0.000 1.047 89 V CA 1.895 64.309 62.300 0.190 0.000 1.035 89 V CB -0.656 31.237 31.823 0.117 0.000 0.658 89 V HN 0.481 nan 8.190 nan 0.000 0.452 90 M N -0.115 119.572 119.600 0.146 0.000 2.175 90 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 90 M C 2.395 178.736 176.300 0.067 0.000 1.063 90 M CA 2.010 57.361 55.300 0.084 0.000 1.119 90 M CB -1.532 31.103 32.600 0.058 0.000 1.377 90 M HN 0.396 nan 8.290 nan 0.000 0.415 91 A N 0.314 123.191 122.820 0.094 0.000 1.902 91 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 91 A C 2.329 179.971 177.584 0.096 0.000 1.181 91 A CA 1.266 53.350 52.037 0.079 0.000 0.623 91 A CB -0.947 18.104 19.000 0.085 0.000 0.818 91 A HN 0.452 nan 8.150 nan 0.000 0.443 92 L N -0.961 120.363 121.223 0.168 0.000 2.079 92 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 92 L C 2.907 179.900 176.870 0.204 0.000 1.081 92 L CA 1.919 56.900 54.840 0.235 0.000 0.752 92 L CB -0.375 41.881 42.059 0.327 0.000 0.896 92 L HN 0.589 nan 8.230 nan 0.000 0.433 93 Q N -0.476 119.337 119.800 0.022 0.000 2.096 93 Q HA -0.174 4.166 4.340 -0.000 0.000 0.197 93 Q C 2.112 177.944 176.000 -0.279 0.000 0.964 93 Q CA 0.947 56.409 55.803 -0.569 0.000 0.838 93 Q CB 0.220 28.449 28.738 -0.847 0.000 0.906 93 Q HN 0.396 nan 8.270 nan 0.000 0.444 94 E N 0.235 120.364 120.200 -0.118 0.000 2.077 94 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 94 E C 1.822 178.411 176.600 -0.019 0.000 0.989 94 E CA 1.157 57.521 56.400 -0.061 0.000 0.800 94 E CB -0.140 29.548 29.700 -0.020 0.000 0.746 94 E HN 0.446 nan 8.360 nan 0.000 0.452 95 A N 1.010 123.838 122.820 0.013 0.000 1.898 95 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 95 A C 2.490 180.122 177.584 0.079 0.000 1.181 95 A CA 1.582 53.647 52.037 0.048 0.000 0.620 95 A CB -0.406 18.626 19.000 0.053 0.000 0.819 95 A HN 0.157 nan 8.150 nan 0.000 0.442 96 S N -0.137 115.606 115.700 0.072 0.000 2.382 96 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 96 S C 1.833 176.501 174.600 0.113 0.000 1.027 96 S CA 1.468 59.746 58.200 0.130 0.000 0.991 96 S CB -0.269 63.039 63.200 0.180 0.000 0.823 96 S HN 0.676 nan 8.310 nan 0.000 0.469 97 E N 1.109 121.308 120.200 -0.002 0.000 2.107 97 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 97 E C 2.411 179.030 176.600 0.032 0.000 0.982 97 E CA 0.827 57.223 56.400 -0.007 0.000 0.809 97 E CB -0.222 29.432 29.700 -0.077 0.000 0.756 97 E HN 0.493 nan 8.360 nan 0.000 0.459 98 A N 1.090 123.936 122.820 0.043 0.000 1.902 98 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 98 A C 2.057 179.685 177.584 0.072 0.000 1.181 98 A CA 1.443 53.510 52.037 0.051 0.000 0.623 98 A CB -0.811 18.221 19.000 0.053 0.000 0.818 98 A HN 0.403 nan 8.150 nan 0.000 0.443 99 Y N 0.563 120.856 120.300 -0.013 0.000 2.128 99 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 99 Y C 1.934 177.803 175.900 -0.052 0.000 1.154 99 Y CA 1.956 60.041 58.100 -0.024 0.000 1.149 99 Y CB -0.415 38.035 38.460 -0.016 0.000 0.976 99 Y HN 0.207 nan 8.280 nan 0.000 0.505 100 L N -0.285 120.842 121.223 -0.160 0.000 2.046 100 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 100 L C 2.650 179.383 176.870 -0.228 0.000 1.077 100 L CA 1.421 56.064 54.840 -0.329 0.000 0.747 100 L CB -0.925 41.086 42.059 -0.080 0.000 0.896 100 L HN 0.371 nan 8.230 nan 0.000 0.432 101 V N -2.426 117.476 119.914 -0.021 0.000 2.343 101 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 101 V C 2.371 178.464 176.094 -0.001 0.000 1.051 101 V CA 1.848 64.198 62.300 0.085 0.000 1.036 101 V CB -1.736 30.128 31.823 0.069 0.000 0.654 101 V HN 0.378 nan 8.190 nan 0.000 0.451 102 G N -0.035 108.714 108.800 -0.085 0.000 2.440 102 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 102 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 102 G C 1.650 176.450 174.900 -0.166 0.000 1.154 102 G CA 1.167 46.209 45.100 -0.096 0.000 0.767 102 G HN 0.506 nan 8.290 nan 0.000 0.552 103 L N -0.859 120.149 121.223 -0.358 0.000 2.093 103 L HA 0.023 4.362 4.340 -0.000 0.000 0.208 103 L C 2.629 179.327 176.870 -0.287 0.000 1.085 103 L CA 1.035 55.624 54.840 -0.419 0.000 0.755 103 L CB -0.239 41.391 42.059 -0.716 0.000 0.904 103 L HN 0.178 nan 8.230 nan 0.000 0.435 104 F N 0.738 120.608 119.950 -0.133 0.000 2.186 104 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 104 F C 2.455 178.220 175.800 -0.059 0.000 1.090 104 F CA 1.128 59.079 58.000 -0.083 0.000 1.307 104 F CB -0.414 38.543 39.000 -0.070 0.000 1.019 104 F HN 0.145 nan 8.300 nan 0.000 0.489 105 E N -0.028 120.240 120.200 0.113 0.000 2.051 105 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 105 E C 1.770 178.389 176.600 0.031 0.000 0.991 105 E CA 1.540 57.976 56.400 0.059 0.000 0.799 105 E CB -0.223 29.493 29.700 0.027 0.000 0.748 105 E HN 0.320 nan 8.360 nan 0.000 0.449 106 D N 0.002 120.399 120.400 -0.005 0.000 2.144 106 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 106 D C 1.991 178.290 176.300 -0.001 0.000 0.978 106 D CA 1.143 55.133 54.000 -0.017 0.000 0.833 106 D CB -0.489 40.283 40.800 -0.047 0.000 0.961 106 D HN 0.075 nan 8.370 nan 0.000 0.470 107 T N 0.694 115.253 114.554 0.009 0.000 2.720 107 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 107 T C 1.716 176.457 174.700 0.069 0.000 1.037 107 T CA 1.127 63.252 62.100 0.042 0.000 1.144 107 T CB -0.335 68.584 68.868 0.084 0.000 0.864 107 T HN 0.268 nan 8.240 nan 0.000 0.444 108 N N 0.487 119.236 118.700 0.083 0.000 2.084 108 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 108 N C 1.893 177.433 175.510 0.051 0.000 1.030 108 N CA 0.902 53.991 53.050 0.065 0.000 0.849 108 N CB -0.154 38.367 38.487 0.056 0.000 1.012 108 N HN 0.318 nan 8.380 nan 0.000 0.423 109 L N 0.436 121.683 121.223 0.040 0.000 2.127 109 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 109 L C 2.543 179.447 176.870 0.057 0.000 1.089 109 L CA 0.809 55.672 54.840 0.038 0.000 0.757 109 L CB -0.393 41.675 42.059 0.014 0.000 0.899 109 L HN 0.404 nan 8.230 nan 0.000 0.434 110 C N -0.557 118.770 119.300 0.045 0.000 2.446 110 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 110 C C 3.054 178.105 174.990 0.102 0.000 1.366 110 C CA 0.590 59.646 59.018 0.063 0.000 1.763 110 C CB -0.940 26.818 27.740 0.031 0.000 1.929 110 C HN 0.602 nan 8.230 nan 0.000 0.509 111 A N 0.539 123.404 122.820 0.076 0.000 1.874 111 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 111 A C 2.002 179.623 177.584 0.061 0.000 1.189 111 A CA 1.124 53.199 52.037 0.063 0.000 0.615 111 A CB -0.512 18.517 19.000 0.048 0.000 0.830 111 A HN 0.532 nan 8.150 nan 0.000 0.443 112 I N -0.897 119.712 120.570 0.065 0.000 2.208 112 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 112 I C 2.489 178.648 176.117 0.070 0.000 1.097 112 I CA 1.908 63.241 61.300 0.055 0.000 1.363 112 I CB -0.520 37.512 38.000 0.053 0.000 1.051 112 I HN 0.544 nan 8.210 nan 0.000 0.413 113 H N 1.277 120.351 119.070 0.007 0.000 2.422 113 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 113 H C 1.737 177.069 175.328 0.006 0.000 1.098 113 H CA 1.555 57.606 56.048 0.006 0.000 1.315 113 H CB 0.113 29.879 29.762 0.006 0.000 1.382 113 H HN 0.318 nan 8.280 nan 0.000 0.523 114 A N -0.118 122.697 122.820 -0.008 0.000 2.462 114 A HA 0.228 4.548 4.320 -0.000 0.000 0.261 114 A C 0.632 178.188 177.584 -0.047 0.000 1.323 114 A CA 0.115 52.117 52.037 -0.058 0.000 0.913 114 A CB -0.308 18.700 19.000 0.013 0.000 1.028 114 A HN 0.496 nan 8.150 nan 0.000 0.511 115 K N -1.018 119.354 120.400 -0.047 0.000 3.069 115 K HA -0.206 4.114 4.320 -0.000 0.000 0.267 115 K C -0.010 176.583 176.600 -0.012 0.000 1.082 115 K CA 1.078 57.347 56.287 -0.031 0.000 0.782 115 K CB -1.174 31.301 32.500 -0.043 0.000 1.230 115 K HN 0.689 nan 8.250 nan 0.000 0.488 116 R N -0.943 119.557 120.500 0.000 0.000 2.902 116 R HA 0.516 4.856 4.340 -0.000 0.000 0.258 116 R C 0.586 176.892 176.300 0.010 0.000 1.071 116 R CA -0.745 55.359 56.100 0.006 0.000 1.024 116 R CB 1.634 31.940 30.300 0.011 0.000 1.184 116 R HN -0.007 nan 8.270 nan 0.000 0.492 117 V N 0.117 120.036 119.914 0.008 0.000 3.432 117 V HA 0.141 4.261 4.120 -0.000 0.000 0.298 117 V C -0.582 175.516 176.094 0.006 0.000 1.464 117 V CA 0.708 63.012 62.300 0.007 0.000 1.046 117 V CB 1.238 33.062 31.823 0.002 0.000 0.887 117 V HN 0.769 nan 8.190 nan 0.000 0.441 118 T N 3.447 118.006 114.554 0.009 0.000 2.758 118 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 118 T C -0.084 174.628 174.700 0.020 0.000 0.981 118 T CA -0.094 62.011 62.100 0.009 0.000 0.965 118 T CB 1.161 70.034 68.868 0.008 0.000 0.927 118 T HN 0.364 nan 8.240 nan 0.000 0.448 119 I N 1.438 122.023 120.570 0.025 0.000 2.519 119 I HA 0.626 4.796 4.170 -0.000 0.000 0.287 119 I C -0.266 175.881 176.117 0.050 0.000 1.047 119 I CA -0.525 60.805 61.300 0.049 0.000 1.381 119 I CB 0.528 38.577 38.000 0.082 0.000 1.417 119 I HN 0.477 nan 8.210 nan 0.000 0.540 120 M N 4.971 124.603 119.600 0.053 0.000 2.727 120 M HA 0.438 4.918 4.480 -0.000 0.000 0.300 120 M C -1.982 174.347 176.300 0.049 0.000 1.246 120 M CA -1.454 53.873 55.300 0.045 0.000 0.835 120 M CB 2.008 34.628 32.600 0.033 0.000 1.755 120 M HN 0.254 nan 8.290 nan 0.000 0.473 121 P HA -0.207 nan 4.420 nan 0.000 0.216 121 P C 0.713 178.029 177.300 0.027 0.000 1.153 121 P CA 1.570 64.691 63.100 0.035 0.000 0.858 121 P CB -0.102 31.616 31.700 0.029 0.000 0.789 122 K N -0.718 119.698 120.400 0.026 0.000 2.211 122 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 122 K C 1.328 177.943 176.600 0.025 0.000 1.047 122 K CA 1.803 58.105 56.287 0.024 0.000 0.935 122 K CB -0.784 31.731 32.500 0.025 0.000 0.728 122 K HN 0.096 nan 8.250 nan 0.000 0.452 123 D N 1.309 121.729 120.400 0.032 0.000 2.123 123 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 123 D C 2.086 178.395 176.300 0.015 0.000 0.976 123 D CA 1.111 55.130 54.000 0.033 0.000 0.831 123 D CB -0.098 40.731 40.800 0.048 0.000 0.974 123 D HN 0.304 nan 8.370 nan 0.000 0.469 124 I N 1.026 121.602 120.570 0.011 0.000 2.226 124 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 124 I C 2.445 178.548 176.117 -0.023 0.000 1.100 124 I CA 1.083 62.368 61.300 -0.025 0.000 1.374 124 I CB -0.212 37.768 38.000 -0.034 0.000 1.057 124 I HN -0.047 nan 8.210 nan 0.000 0.413 125 Q N 0.149 119.947 119.800 -0.004 0.000 2.084 125 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 125 Q C 2.252 178.251 176.000 -0.001 0.000 0.978 125 Q CA 1.393 57.196 55.803 0.000 0.000 0.844 125 Q CB -0.241 28.502 28.738 0.008 0.000 0.898 125 Q HN 0.371 nan 8.270 nan 0.000 0.426 126 L N 0.712 121.936 121.223 0.001 0.000 2.017 126 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 126 L C 2.170 179.032 176.870 -0.014 0.000 1.073 126 L CA 2.145 56.983 54.840 -0.003 0.000 0.745 126 L CB -0.943 41.118 42.059 0.003 0.000 0.894 126 L HN 0.130 nan 8.230 nan 0.000 0.432 127 A N -0.386 122.422 122.820 -0.020 0.000 1.908 127 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 127 A C 2.443 180.011 177.584 -0.026 0.000 1.181 127 A CA 1.919 53.937 52.037 -0.032 0.000 0.627 127 A CB -0.569 18.402 19.000 -0.048 0.000 0.818 127 A HN 0.526 nan 8.150 nan 0.000 0.445 128 R N -1.366 119.121 120.500 -0.021 0.000 2.115 128 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 128 R C 2.446 178.749 176.300 0.005 0.000 1.100 128 R CA 1.357 57.456 56.100 -0.003 0.000 0.980 128 R CB -0.212 30.091 30.300 0.005 0.000 0.875 128 R HN 0.528 nan 8.270 nan 0.000 0.445 129 R N 1.294 121.794 120.500 0.000 0.000 2.066 129 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 129 R C 1.959 178.258 176.300 -0.001 0.000 1.131 129 R CA 1.403 57.504 56.100 0.002 0.000 0.955 129 R CB -0.298 30.003 30.300 0.001 0.000 0.851 129 R HN 0.149 nan 8.270 nan 0.000 0.432 130 I N -0.025 120.540 120.570 -0.008 0.000 2.394 130 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 130 I C 2.076 178.190 176.117 -0.005 0.000 1.136 130 I CA 1.100 62.394 61.300 -0.011 0.000 1.425 130 I CB -0.188 37.798 38.000 -0.023 0.000 1.079 130 I HN 0.148 nan 8.210 nan 0.000 0.425 131 R N 0.774 121.273 120.500 -0.001 0.000 2.280 131 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 131 R C 1.473 177.783 176.300 0.016 0.000 1.043 131 R CA 0.783 56.888 56.100 0.009 0.000 1.006 131 R CB -0.125 30.186 30.300 0.018 0.000 0.885 131 R HN 0.517 nan 8.270 nan 0.000 0.467 132 G N 0.544 109.352 108.800 0.013 0.000 2.159 132 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 132 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 132 G C 0.496 175.407 174.900 0.018 0.000 0.977 132 G CA 0.429 45.536 45.100 0.012 0.000 0.652 132 G HN 0.462 nan 8.290 nan 0.000 0.531 133 E N -0.470 119.747 120.200 0.028 0.000 2.418 133 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 133 E C 1.311 177.926 176.600 0.025 0.000 1.026 133 E CA 1.162 57.584 56.400 0.036 0.000 0.862 133 E CB 0.045 29.788 29.700 0.071 0.000 0.799 133 E HN 0.833 nan 8.360 nan 0.000 0.518 134 R N -0.890 119.621 120.500 0.019 0.000 2.734 134 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 134 R C -1.266 175.041 176.300 0.011 0.000 1.021 134 R CA -0.545 55.564 56.100 0.015 0.000 0.893 134 R CB 1.221 31.532 30.300 0.018 0.000 1.244 134 R HN -0.058 nan 8.270 nan 0.000 0.464 135 A N 0.000 122.826 122.820 0.010 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.042 52.037 0.008 0.000 0.836 135 A CB 0.000 19.004 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486