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 3idc_1_B DATA FIRST_RESID 103 DATA SEQUENCE VINRFTRRAS VCAEAYNPDE EEDDAEXXXI HPKTDDQRNR LQEACKDILL DATA SEQUENCE FKNLDPEQMS QVLDAMFEKL VKEGEHVIDQ GDDGDNFYVI DRGTFDIYVK DATA SEQUENCE CDGVGRCVGN YDNRGSFGEL ALMYNTPRAA TITATSPGAL WGLDRVTFRR DATA SEQUENCE IIVKNNAKKR KMY 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 103 V HA 0.000 nan 4.120 nan 0.000 0.244 103 V C 0.000 176.103 176.094 0.015 0.000 1.182 103 V CA 0.000 62.306 62.300 0.010 0.000 1.235 103 V CB 0.000 31.829 31.823 0.010 0.000 1.184 104 I N -2.045 118.536 120.570 0.020 0.000 9.222 104 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 104 I C 0.575 176.714 176.117 0.038 0.000 1.936 104 I CA 2.301 63.618 61.300 0.028 0.000 2.015 104 I CB -2.532 35.486 38.000 0.030 0.000 3.963 104 I HN 3.445 nan 8.210 nan 0.000 0.216 105 N N -1.602 117.130 118.700 0.054 0.000 3.235 105 N HA 0.768 5.508 4.740 -0.000 0.000 0.329 105 N C 0.407 175.973 175.510 0.094 0.000 1.303 105 N CA 1.026 54.123 53.050 0.079 0.000 0.820 105 N CB -0.046 38.479 38.487 0.063 0.000 1.833 105 N HN 2.595 nan 8.380 nan 0.000 0.370 106 R N -1.812 118.744 120.500 0.094 0.000 3.728 106 R HA -0.129 4.211 4.340 -0.000 0.000 0.478 106 R C 0.392 176.721 176.300 0.049 0.000 0.932 106 R CA 0.952 57.087 56.100 0.057 0.000 1.317 106 R CB -2.705 27.618 30.300 0.038 0.000 1.987 106 R HN 1.418 nan 8.270 nan 0.000 0.509 107 F N 2.065 122.020 119.950 0.008 0.000 2.633 107 F HA 0.259 4.786 4.527 -0.000 0.000 0.338 107 F C 0.631 176.436 175.800 0.009 0.000 1.206 107 F CA 1.388 59.393 58.000 0.008 0.000 1.378 107 F CB 0.749 39.753 39.000 0.006 0.000 1.116 107 F HN 0.054 nan 8.300 nan 0.000 0.615 108 T N 3.063 116.863 114.554 -1.256 0.000 3.238 108 T HA 0.083 4.432 4.350 -0.000 0.000 0.431 108 T C -0.780 173.726 174.700 -0.324 0.000 1.486 108 T CA -0.770 60.596 62.100 -1.224 0.000 1.022 108 T CB -0.055 68.376 68.868 -0.728 0.000 1.580 108 T HN 1.174 nan 8.240 nan 0.000 0.445 109 R N 2.542 122.971 120.500 -0.119 0.000 2.478 109 R HA 0.020 4.359 4.340 -0.000 0.000 0.277 109 R C 0.020 176.306 176.300 -0.024 0.000 0.913 109 R CA 1.040 57.147 56.100 0.011 0.000 1.125 109 R CB 0.289 30.600 30.300 0.019 0.000 0.863 109 R HN 0.499 nan 8.270 nan 0.000 0.426 110 R N 2.721 123.225 120.500 0.008 0.000 2.514 110 R HA 0.487 4.827 4.340 -0.000 0.000 0.301 110 R C -0.337 175.962 176.300 -0.002 0.000 0.962 110 R CA -0.466 55.633 56.100 -0.002 0.000 0.882 110 R CB 2.018 32.323 30.300 0.009 0.000 1.143 110 R HN 0.697 nan 8.270 nan 0.000 0.452 111 A N 1.429 124.245 122.820 -0.007 0.000 2.257 111 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 111 A C -0.227 177.343 177.584 -0.023 0.000 1.201 111 A CA -0.545 51.487 52.037 -0.008 0.000 0.863 111 A CB 0.634 19.633 19.000 -0.001 0.000 1.256 111 A HN 0.717 nan 8.150 nan 0.000 0.506 112 S N -0.396 115.286 115.700 -0.029 0.000 2.437 112 S HA 0.561 5.031 4.470 -0.000 0.000 0.305 112 S C -0.250 174.295 174.600 -0.091 0.000 1.109 112 S CA -0.191 57.976 58.200 -0.055 0.000 1.099 112 S CB 0.578 63.755 63.200 -0.038 0.000 1.004 112 S HN 1.704 nan 8.310 nan 0.000 0.475 113 V N 0.451 120.254 119.914 -0.185 0.000 2.644 113 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 113 V C 0.091 176.031 176.094 -0.256 0.000 1.053 113 V CA -0.760 61.331 62.300 -0.349 0.000 0.987 113 V CB 0.471 31.777 31.823 -0.862 0.000 1.006 113 V HN 1.163 nan 8.190 nan 0.000 0.472 114 C N 4.022 123.223 119.300 -0.165 0.000 2.871 114 C HA 0.814 5.274 4.460 -0.000 0.000 0.378 114 C C 0.415 175.444 174.990 0.065 0.000 1.052 114 C CA 0.297 59.288 59.018 -0.045 0.000 1.250 114 C CB 0.457 28.190 27.740 -0.012 0.000 1.689 114 C HN 1.566 nan 8.230 nan 0.000 0.506 115 A N 4.101 126.976 122.820 0.092 0.000 2.257 115 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 115 A C -0.180 177.461 177.584 0.095 0.000 1.201 115 A CA -0.259 51.862 52.037 0.140 0.000 0.863 115 A CB 0.246 19.337 19.000 0.152 0.000 1.256 115 A HN 0.882 nan 8.150 nan 0.000 0.506 116 E N -0.206 120.047 120.200 0.088 0.000 2.390 116 E HA 0.455 4.805 4.350 -0.000 0.000 0.261 116 E C 0.248 176.906 176.600 0.097 0.000 1.076 116 E CA 0.393 56.839 56.400 0.076 0.000 0.905 116 E CB 0.667 30.400 29.700 0.056 0.000 0.984 116 E HN 0.775 nan 8.360 nan 0.000 0.427 117 A N 2.507 125.385 122.820 0.098 0.000 2.462 117 A HA 0.357 4.677 4.320 -0.000 0.000 0.243 117 A C -1.035 176.678 177.584 0.215 0.000 1.076 117 A CA 0.307 52.413 52.037 0.115 0.000 0.773 117 A CB -0.011 19.036 19.000 0.078 0.000 1.010 117 A HN 0.541 nan 8.150 nan 0.000 0.493 118 Y N -0.119 120.184 120.300 0.005 0.000 2.521 118 Y HA 0.456 5.006 4.550 -0.000 0.000 0.326 118 Y C -0.557 175.338 175.900 -0.008 0.000 1.176 118 Y CA 0.203 58.302 58.100 -0.001 0.000 1.079 118 Y CB 0.800 39.258 38.460 -0.003 0.000 1.341 118 Y HN 1.251 nan 8.280 nan 0.000 0.456 119 N N 5.683 123.892 118.700 -0.818 0.000 2.697 119 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 119 N C -2.616 172.426 175.510 -0.780 0.000 1.149 119 N CA -0.706 51.970 53.050 -0.624 0.000 0.939 119 N CB 1.753 40.075 38.487 -0.275 0.000 1.534 119 N HN 0.417 nan 8.380 nan 0.000 0.556 120 P HA -0.053 nan 4.420 nan 0.000 0.212 120 P C -0.806 176.372 177.300 -0.203 0.000 1.027 120 P CA 1.008 63.874 63.100 -0.391 0.000 0.913 120 P CB -0.343 31.250 31.700 -0.178 0.000 0.573 121 D N 0.345 120.672 120.400 -0.121 0.000 3.091 121 D HA -0.115 4.524 4.640 -0.000 0.000 0.215 121 D C 0.906 177.171 176.300 -0.058 0.000 1.214 121 D CA 1.435 55.388 54.000 -0.079 0.000 0.870 121 D CB -0.834 39.915 40.800 -0.085 0.000 0.874 121 D HN 0.706 nan 8.370 nan 0.000 0.393 122 E N -0.524 119.656 120.200 -0.032 0.000 3.423 122 E HA 0.551 4.901 4.350 -0.000 0.000 0.222 122 E C 1.300 177.898 176.600 -0.004 0.000 1.236 122 E CA 0.818 57.210 56.400 -0.014 0.000 1.137 122 E CB -0.197 29.506 29.700 0.004 0.000 3.049 122 E HN 0.418 nan 8.360 nan 0.000 0.608 123 E N -2.337 117.866 120.200 0.005 0.000 3.635 123 E HA 0.551 4.900 4.350 -0.000 0.000 0.183 123 E C 1.131 177.736 176.600 0.008 0.000 1.263 123 E CA 2.019 58.422 56.400 0.006 0.000 1.427 123 E CB 0.036 29.742 29.700 0.010 0.000 1.724 123 E HN 1.903 nan 8.360 nan 0.000 0.520 124 E N -1.035 119.173 120.200 0.015 0.000 2.669 124 E HA 0.054 4.404 4.350 -0.000 0.000 0.320 124 E C 0.569 177.176 176.600 0.011 0.000 0.956 124 E CA 1.612 58.021 56.400 0.014 0.000 0.984 124 E CB -2.936 26.769 29.700 0.008 0.000 1.415 124 E HN 1.477 nan 8.360 nan 0.000 0.398 125 D N -0.653 119.755 120.400 0.013 0.000 1.392 125 D HA 0.446 5.085 4.640 -0.000 0.000 0.319 125 D C 1.897 178.204 176.300 0.011 0.000 1.214 125 D CA 3.312 57.318 54.000 0.011 0.000 1.004 125 D CB -1.244 39.564 40.800 0.013 0.000 1.823 125 D HN 2.329 nan 8.370 nan 0.000 0.586 126 D N -3.012 117.395 120.400 0.012 0.000 4.089 126 D HA 0.248 4.887 4.640 -0.000 0.000 0.141 126 D C 1.282 177.587 176.300 0.008 0.000 0.858 126 D CA 3.862 57.869 54.000 0.012 0.000 1.094 126 D CB -1.533 39.274 40.800 0.012 0.000 0.550 126 D HN 2.126 nan 8.370 nan 0.000 0.562 127 A N -2.556 120.268 122.820 0.007 0.000 2.731 127 A HA 0.852 5.172 4.320 -0.000 0.000 0.140 127 A C 1.036 178.622 177.584 0.003 0.000 1.416 127 A CA 2.338 54.378 52.037 0.005 0.000 2.054 127 A CB -0.548 18.455 19.000 0.005 0.000 2.031 127 A HN 2.752 nan 8.150 nan 0.000 0.920 133 H N 5.116 124.183 119.070 -0.005 0.000 2.505 133 H HA 0.578 5.134 4.556 -0.000 0.000 0.358 133 H C -2.185 173.157 175.328 0.024 0.000 1.304 133 H CA -1.550 54.514 56.048 0.026 0.000 1.393 133 H CB 0.388 30.169 29.762 0.032 0.000 1.591 133 H HN 0.496 nan 8.280 nan 0.000 0.595 134 P HA 0.061 nan 4.420 nan 0.000 0.264 134 P C 0.455 177.834 177.300 0.133 0.000 1.229 134 P CA -0.030 63.155 63.100 0.142 0.000 0.780 134 P CB 0.435 32.230 31.700 0.159 0.000 0.808 135 K N 2.851 123.297 120.400 0.077 0.000 2.107 135 K HA -0.214 4.106 4.320 -0.000 0.000 0.211 135 K C 1.439 178.098 176.600 0.098 0.000 1.049 135 K CA 2.688 59.003 56.287 0.048 0.000 0.927 135 K CB -1.889 30.630 32.500 0.033 0.000 0.714 135 K HN 0.635 nan 8.250 nan 0.000 0.452 136 T N -1.120 113.510 114.554 0.126 0.000 8.089 136 T HA -0.321 4.029 4.350 -0.000 0.000 0.315 136 T C 0.848 175.616 174.700 0.112 0.000 2.025 136 T CA 1.742 63.933 62.100 0.152 0.000 3.021 136 T CB -1.944 67.085 68.868 0.270 0.000 2.356 136 T HN 0.831 nan 8.240 nan 0.000 1.220 137 D N 0.977 121.425 120.400 0.081 0.000 3.572 137 D HA -0.370 4.270 4.640 -0.000 0.000 0.468 137 D C 1.632 177.969 176.300 0.063 0.000 0.909 137 D CA 4.437 58.471 54.000 0.057 0.000 1.493 137 D CB -1.178 39.649 40.800 0.045 0.000 0.552 137 D HN 0.796 nan 8.370 nan 0.000 0.550 138 D N -1.390 119.047 120.400 0.063 0.000 2.126 138 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 138 D C 2.197 178.545 176.300 0.080 0.000 1.001 138 D CA 3.938 57.974 54.000 0.059 0.000 0.841 138 D CB -1.542 39.288 40.800 0.050 0.000 0.949 138 D HN 0.703 nan 8.370 nan 0.000 0.446 139 Q N -0.258 119.613 119.800 0.118 0.000 2.291 139 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 139 Q C 2.224 178.345 176.000 0.201 0.000 0.970 139 Q CA 1.543 57.455 55.803 0.182 0.000 0.876 139 Q CB -0.666 28.230 28.738 0.264 0.000 0.935 139 Q HN 0.649 nan 8.270 nan 0.000 0.455 140 R N 0.244 120.822 120.500 0.130 0.000 2.080 140 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 140 R C 2.455 178.777 176.300 0.037 0.000 1.137 140 R CA 2.216 58.347 56.100 0.052 0.000 0.943 140 R CB -1.098 29.215 30.300 0.023 0.000 0.846 140 R HN 0.720 nan 8.270 nan 0.000 0.431 141 N N 1.040 119.767 118.700 0.044 0.000 2.192 141 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 141 N C 1.980 177.513 175.510 0.038 0.000 1.013 141 N CA 1.789 54.859 53.050 0.033 0.000 0.863 141 N CB -0.536 37.970 38.487 0.032 0.000 0.990 141 N HN 0.193 nan 8.380 nan 0.000 0.430 142 R N -0.050 120.487 120.500 0.063 0.000 2.083 142 R HA 0.107 4.447 4.340 -0.000 0.000 0.237 142 R C 2.287 178.617 176.300 0.049 0.000 1.137 142 R CA 1.191 57.330 56.100 0.065 0.000 0.951 142 R CB -0.631 29.732 30.300 0.105 0.000 0.851 142 R HN 0.592 nan 8.270 nan 0.000 0.434 143 L N -0.677 120.576 121.223 0.050 0.000 2.005 143 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 143 L C 2.809 179.685 176.870 0.011 0.000 1.072 143 L CA 1.858 56.700 54.840 0.004 0.000 0.744 143 L CB -0.821 41.180 42.059 -0.097 0.000 0.895 143 L HN 0.423 nan 8.230 nan 0.000 0.433 144 Q N 0.083 119.888 119.800 0.009 0.000 2.515 144 Q HA -0.189 4.151 4.340 -0.000 0.000 0.215 144 Q C 1.803 177.818 176.000 0.025 0.000 0.983 144 Q CA 1.880 57.698 55.803 0.024 0.000 0.905 144 Q CB -1.124 27.621 28.738 0.012 0.000 0.961 144 Q HN 0.735 nan 8.270 nan 0.000 0.503 145 E N -1.118 119.092 120.200 0.016 0.000 2.290 145 E HA 0.567 4.917 4.350 -0.000 0.000 0.199 145 E C 2.108 178.705 176.600 -0.004 0.000 0.912 145 E CA 0.834 57.239 56.400 0.010 0.000 0.924 145 E CB -0.352 29.355 29.700 0.012 0.000 0.901 145 E HN 0.946 nan 8.360 nan 0.000 0.487 146 A N -0.565 122.247 122.820 -0.014 0.000 2.206 146 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 146 A C 2.078 179.616 177.584 -0.077 0.000 1.158 146 A CA 1.176 53.187 52.037 -0.043 0.000 0.761 146 A CB -0.663 18.302 19.000 -0.057 0.000 0.801 146 A HN 0.540 nan 8.150 nan 0.000 0.473 147 C N -1.677 117.588 119.300 -0.058 0.000 2.791 147 C HA 0.267 4.727 4.460 -0.000 0.000 0.288 147 C C 2.761 177.715 174.990 -0.061 0.000 1.271 147 C CA 0.632 59.574 59.018 -0.126 0.000 1.726 147 C CB -0.253 27.531 27.740 0.073 0.000 2.145 147 C HN 0.664 nan 8.230 nan 0.000 0.572 148 K N 0.635 121.033 120.400 -0.003 0.000 2.640 148 K HA 0.070 4.389 4.320 -0.000 0.000 0.193 148 K C 0.896 177.488 176.600 -0.013 0.000 1.036 148 K CA 1.926 58.221 56.287 0.013 0.000 0.962 148 K CB -1.640 30.868 32.500 0.014 0.000 0.791 148 K HN 0.801 nan 8.250 nan 0.000 0.491 149 D N -0.482 119.885 120.400 -0.055 0.000 2.473 149 D HA 0.272 4.912 4.640 -0.000 0.000 0.230 149 D C 0.578 176.814 176.300 -0.106 0.000 1.097 149 D CA -0.210 53.753 54.000 -0.062 0.000 0.861 149 D CB 0.175 40.942 40.800 -0.055 0.000 1.114 149 D HN 0.300 nan 8.370 nan 0.000 0.500 150 I N 1.446 121.893 120.570 -0.205 0.000 2.575 150 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 150 I C 1.730 177.764 176.117 -0.138 0.000 1.085 150 I CA -0.362 60.741 61.300 -0.327 0.000 1.403 150 I CB 1.530 38.992 38.000 -0.897 0.000 1.409 150 I HN 0.151 nan 8.210 nan 0.000 0.557 151 L N 6.805 127.964 121.223 -0.107 0.000 1.948 151 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 151 L C 2.029 178.957 176.870 0.097 0.000 1.074 151 L CA 1.839 56.677 54.840 -0.003 0.000 0.753 151 L CB -0.448 41.602 42.059 -0.015 0.000 0.888 151 L HN 0.580 nan 8.230 nan 0.000 0.432 152 L N -1.059 120.249 121.223 0.142 0.000 2.651 152 L HA -0.182 4.158 4.340 -0.000 0.000 0.236 152 L C 1.776 178.842 176.870 0.327 0.000 1.173 152 L CA 0.606 55.590 54.840 0.240 0.000 0.843 152 L CB -0.786 41.419 42.059 0.243 0.000 0.964 152 L HN 0.279 nan 8.230 nan 0.000 0.454 153 F N 0.313 120.229 119.950 -0.056 0.000 2.453 153 F HA 0.081 4.607 4.527 -0.000 0.000 0.284 153 F C 2.742 178.534 175.800 -0.013 0.000 1.065 153 F CA 0.741 58.721 58.000 -0.033 0.000 1.411 153 F CB -0.986 37.969 39.000 -0.076 0.000 1.131 153 F HN -0.106 nan 8.300 nan 0.000 0.582 154 K N 0.678 121.192 120.400 0.190 0.000 2.152 154 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 154 K C 1.590 178.232 176.600 0.069 0.000 1.048 154 K CA 2.216 58.562 56.287 0.097 0.000 0.933 154 K CB -1.579 30.955 32.500 0.057 0.000 0.721 154 K HN 0.430 nan 8.250 nan 0.000 0.447 155 N N -0.280 118.462 118.700 0.070 0.000 2.424 155 N HA 0.164 4.904 4.740 -0.000 0.000 0.178 155 N C 0.329 175.856 175.510 0.029 0.000 1.060 155 N CA -0.049 53.027 53.050 0.044 0.000 0.901 155 N CB -0.139 38.374 38.487 0.043 0.000 0.979 155 N HN 0.418 nan 8.380 nan 0.000 0.451 156 L N 0.941 122.182 121.223 0.030 0.000 2.489 156 L HA -0.011 4.329 4.340 -0.000 0.000 0.285 156 L C 0.163 177.029 176.870 -0.005 0.000 1.259 156 L CA 0.330 55.169 54.840 -0.002 0.000 0.828 156 L CB 0.140 42.182 42.059 -0.029 0.000 1.094 156 L HN 0.137 nan 8.230 nan 0.000 0.524 157 D N 1.409 121.797 120.400 -0.019 0.000 2.340 157 D HA 0.188 4.828 4.640 -0.000 0.000 0.251 157 D C -1.402 174.887 176.300 -0.019 0.000 1.080 157 D CA -1.682 52.308 54.000 -0.016 0.000 0.971 157 D CB 0.730 41.517 40.800 -0.021 0.000 1.137 157 D HN 0.290 nan 8.370 nan 0.000 0.475 158 P HA -0.179 nan 4.420 nan 0.000 0.218 158 P C 1.084 178.370 177.300 -0.023 0.000 1.149 158 P CA 1.155 64.246 63.100 -0.015 0.000 0.817 158 P CB 0.618 32.313 31.700 -0.010 0.000 0.785 159 E N 0.368 120.553 120.200 -0.024 0.000 2.051 159 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 159 E C 2.237 178.813 176.600 -0.040 0.000 0.991 159 E CA 1.144 57.527 56.400 -0.028 0.000 0.799 159 E CB -0.180 29.504 29.700 -0.026 0.000 0.748 159 E HN 0.321 nan 8.360 nan 0.000 0.449 160 Q N -0.287 119.485 119.800 -0.048 0.000 2.172 160 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 160 Q C 2.122 178.075 176.000 -0.078 0.000 0.964 160 Q CA 1.159 56.922 55.803 -0.067 0.000 0.855 160 Q CB -0.147 28.546 28.738 -0.074 0.000 0.918 160 Q HN 0.279 nan 8.270 nan 0.000 0.444 161 M N 1.521 121.082 119.600 -0.066 0.000 2.059 161 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 161 M C 2.314 178.571 176.300 -0.073 0.000 1.072 161 M CA 2.202 57.457 55.300 -0.075 0.000 1.117 161 M CB -0.420 32.158 32.600 -0.036 0.000 1.320 161 M HN 0.221 nan 8.290 nan 0.000 0.408 162 S N 0.029 115.698 115.700 -0.052 0.000 2.377 162 S HA -0.314 4.156 4.470 -0.000 0.000 0.224 162 S C 2.188 176.753 174.600 -0.058 0.000 1.042 162 S CA 2.460 60.631 58.200 -0.048 0.000 1.086 162 S CB -1.819 61.361 63.200 -0.034 0.000 0.995 162 S HN 0.730 nan 8.310 nan 0.000 0.428 163 Q N 1.046 120.814 119.800 -0.053 0.000 2.368 163 Q HA 0.184 4.524 4.340 -0.000 0.000 0.210 163 Q C 2.527 178.488 176.000 -0.065 0.000 0.982 163 Q CA 1.825 57.597 55.803 -0.051 0.000 0.884 163 Q CB -1.795 26.915 28.738 -0.046 0.000 0.933 163 Q HN 1.252 nan 8.270 nan 0.000 0.460 164 V N -0.596 119.265 119.914 -0.087 0.000 2.535 164 V HA 0.241 4.360 4.120 -0.000 0.000 0.246 164 V C 2.903 178.911 176.094 -0.144 0.000 1.045 164 V CA 2.138 64.374 62.300 -0.107 0.000 1.058 164 V CB -0.996 30.728 31.823 -0.164 0.000 0.689 164 V HN 0.788 nan 8.190 nan 0.000 0.461 165 L N -0.489 120.647 121.223 -0.145 0.000 2.042 165 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 165 L C 2.307 179.023 176.870 -0.256 0.000 1.076 165 L CA 3.050 57.772 54.840 -0.196 0.000 0.749 165 L CB -1.703 40.260 42.059 -0.160 0.000 0.893 165 L HN 0.621 nan 8.230 nan 0.000 0.432 166 D N -0.130 120.170 120.400 -0.167 0.000 2.219 166 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 166 D C 2.365 178.570 176.300 -0.159 0.000 0.970 166 D CA 1.410 55.334 54.000 -0.127 0.000 0.851 166 D CB -0.108 40.678 40.800 -0.023 0.000 0.943 166 D HN 0.651 nan 8.370 nan 0.000 0.488 167 A N 0.691 123.420 122.820 -0.151 0.000 2.067 167 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 167 A C 1.332 178.752 177.584 -0.274 0.000 1.158 167 A CA 0.460 52.423 52.037 -0.123 0.000 0.661 167 A CB -0.442 18.523 19.000 -0.058 0.000 0.801 167 A HN 0.170 nan 8.150 nan 0.000 0.452 168 M N 1.304 120.640 119.600 -0.439 0.000 2.146 168 M HA 0.410 4.889 4.480 -0.000 0.000 0.352 168 M C -0.247 175.622 176.300 -0.718 0.000 1.343 168 M CA -0.549 54.392 55.300 -0.598 0.000 1.115 168 M CB 0.298 32.553 32.600 -0.575 0.000 1.657 168 M HN 0.400 nan 8.290 nan 0.000 0.471 169 F N 0.092 119.859 119.950 -0.304 0.000 2.368 169 F HA 0.725 5.252 4.527 -0.000 0.000 0.308 169 F C 0.440 176.458 175.800 0.364 0.000 1.198 169 F CA -1.219 56.734 58.000 -0.077 0.000 1.130 169 F CB -0.099 39.000 39.000 0.164 0.000 1.300 169 F HN 0.577 nan 8.300 nan 0.000 0.537 170 E N 0.622 121.314 120.200 0.821 0.000 2.109 170 E HA 0.489 4.839 4.350 -0.000 0.000 0.278 170 E C -1.185 175.664 176.600 0.414 0.000 0.954 170 E CA -1.223 55.534 56.400 0.595 0.000 0.779 170 E CB 1.136 31.091 29.700 0.425 0.000 1.093 170 E HN 0.614 nan 8.360 nan 0.000 0.401 171 K N 1.319 121.904 120.400 0.308 0.000 2.235 171 K HA 0.759 5.079 4.320 -0.000 0.000 0.266 171 K C -0.743 175.899 176.600 0.070 0.000 0.980 171 K CA -0.249 56.175 56.287 0.230 0.000 0.849 171 K CB 0.799 33.481 32.500 0.304 0.000 1.098 171 K HN 0.757 nan 8.250 nan 0.000 0.445 172 L N 2.018 123.276 121.223 0.058 0.000 2.334 172 L HA 1.010 5.350 4.340 -0.000 0.000 0.272 172 L C -0.245 176.643 176.870 0.029 0.000 1.020 172 L CA -0.268 54.584 54.840 0.020 0.000 0.812 172 L CB 0.784 42.848 42.059 0.009 0.000 1.264 172 L HN 0.814 nan 8.230 nan 0.000 0.439 173 V N 0.633 120.553 119.914 0.010 0.000 2.882 173 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 173 V C 0.161 176.219 176.094 -0.060 0.000 1.273 173 V CA 0.231 62.529 62.300 -0.002 0.000 0.949 173 V CB 0.839 32.688 31.823 0.043 0.000 1.071 173 V HN 1.542 nan 8.190 nan 0.000 0.432 174 K N 2.853 123.220 120.400 -0.054 0.000 2.015 174 K HA 0.683 5.003 4.320 -0.000 0.000 0.215 174 K C 0.771 177.305 176.600 -0.110 0.000 1.027 174 K CA 1.850 58.094 56.287 -0.072 0.000 0.960 174 K CB -0.066 32.408 32.500 -0.044 0.000 0.798 174 K HN 1.443 nan 8.250 nan 0.000 0.447 175 E N -3.792 116.359 120.200 -0.081 0.000 2.388 175 E HA 0.423 4.773 4.350 -0.000 0.000 0.280 175 E C 0.205 176.777 176.600 -0.047 0.000 1.019 175 E CA 0.001 56.345 56.400 -0.093 0.000 0.806 175 E CB 1.540 31.188 29.700 -0.085 0.000 1.246 175 E HN 0.957 nan 8.360 nan 0.000 0.443 176 G N 0.197 108.968 108.800 -0.049 0.000 2.168 176 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 176 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 176 G C 0.139 175.091 174.900 0.086 0.000 0.977 176 G CA 0.861 45.966 45.100 0.009 0.000 0.659 176 G HN 0.809 nan 8.290 nan 0.000 0.533 177 E N -0.213 120.002 120.200 0.026 0.000 2.319 177 E HA 0.649 4.999 4.350 -0.000 0.000 0.268 177 E C -0.321 176.321 176.600 0.070 0.000 1.050 177 E CA -0.382 56.084 56.400 0.110 0.000 0.878 177 E CB 0.342 30.064 29.700 0.036 0.000 1.066 177 E HN 0.636 nan 8.360 nan 0.000 0.406 178 H N 0.637 119.717 119.070 0.018 0.000 2.786 178 H HA 0.477 5.033 4.556 -0.000 0.000 0.284 178 H C 1.310 176.655 175.328 0.028 0.000 1.104 178 H CA 0.111 56.176 56.048 0.028 0.000 1.339 178 H CB 0.825 30.591 29.762 0.006 0.000 1.427 178 H HN 0.551 nan 8.280 nan 0.000 0.497 179 V N 2.317 122.280 119.914 0.081 0.000 2.343 179 V HA 0.028 4.147 4.120 -0.000 0.000 0.247 179 V C 1.257 177.352 176.094 0.001 0.000 1.051 179 V CA 2.583 64.872 62.300 -0.020 0.000 1.036 179 V CB -0.683 31.095 31.823 -0.075 0.000 0.654 179 V HN 0.563 nan 8.190 nan 0.000 0.451 180 I N 0.481 121.065 120.570 0.024 0.000 2.529 180 I HA 0.593 4.763 4.170 -0.000 0.000 0.284 180 I C -1.115 175.048 176.117 0.076 0.000 1.088 180 I CA -0.914 60.433 61.300 0.077 0.000 1.062 180 I CB 0.922 38.971 38.000 0.082 0.000 1.218 180 I HN 0.260 nan 8.210 nan 0.000 0.442 181 D N 4.118 124.578 120.400 0.101 0.000 2.308 181 D HA 0.207 4.847 4.640 -0.000 0.000 0.251 181 D C 0.042 176.383 176.300 0.069 0.000 1.127 181 D CA 0.188 54.243 54.000 0.091 0.000 0.876 181 D CB 2.084 42.924 40.800 0.066 0.000 1.176 181 D HN 0.802 nan 8.370 nan 0.000 0.446 182 Q N 1.163 121.001 119.800 0.062 0.000 2.276 182 Q HA 0.252 4.592 4.340 -0.000 0.000 0.267 182 Q C 0.633 176.660 176.000 0.043 0.000 1.135 182 Q CA 0.267 56.100 55.803 0.050 0.000 0.910 182 Q CB -0.031 28.736 28.738 0.049 0.000 1.271 182 Q HN 0.822 nan 8.270 nan 0.000 0.417 183 G N 3.781 112.609 108.800 0.046 0.000 3.006 183 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.195 183 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.195 183 G C -0.378 174.551 174.900 0.048 0.000 1.034 183 G CA -0.305 44.820 45.100 0.041 0.000 0.807 183 G HN 0.631 nan 8.290 nan 0.000 0.469 184 D N 1.709 122.142 120.400 0.056 0.000 2.478 184 D HA 0.242 4.882 4.640 -0.000 0.000 0.234 184 D C 1.056 177.398 176.300 0.069 0.000 1.154 184 D CA 0.029 54.068 54.000 0.065 0.000 0.874 184 D CB 0.759 41.608 40.800 0.082 0.000 1.198 184 D HN 0.168 nan 8.370 nan 0.000 0.455 185 D N 0.945 121.385 120.400 0.067 0.000 2.077 185 D HA 0.005 4.645 4.640 -0.000 0.000 0.196 185 D C 0.866 177.208 176.300 0.071 0.000 0.986 185 D CA 1.482 55.522 54.000 0.066 0.000 0.829 185 D CB -0.335 40.502 40.800 0.061 0.000 0.983 185 D HN 0.648 nan 8.370 nan 0.000 0.453 186 G N 1.238 110.089 108.800 0.085 0.000 3.116 186 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.685 186 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.685 186 G C -0.430 174.506 174.900 0.060 0.000 1.327 186 G CA 0.101 45.260 45.100 0.097 0.000 1.107 186 G HN 0.259 nan 8.290 nan 0.000 0.591 187 D N 1.634 122.065 120.400 0.052 0.000 2.692 187 D HA 0.143 4.783 4.640 -0.000 0.000 0.290 187 D C 0.153 176.449 176.300 -0.007 0.000 1.455 187 D CA -0.208 53.808 54.000 0.026 0.000 0.796 187 D CB 0.301 41.129 40.800 0.046 0.000 1.131 187 D HN 0.412 nan 8.370 nan 0.000 0.467 188 N N 0.532 119.189 118.700 -0.073 0.000 2.229 188 N HA 0.410 5.149 4.740 -0.000 0.000 0.298 188 N C -1.477 173.797 175.510 -0.393 0.000 1.114 188 N CA -0.612 52.282 53.050 -0.260 0.000 0.776 188 N CB 1.821 40.074 38.487 -0.389 0.000 1.501 188 N HN -0.075 nan 8.380 nan 0.000 0.474 189 F N 2.341 121.954 119.950 -0.562 0.000 2.427 189 F HA 0.538 5.065 4.527 -0.000 0.000 0.346 189 F C -1.287 174.156 175.800 -0.595 0.000 1.120 189 F CA -0.815 56.898 58.000 -0.478 0.000 1.033 189 F CB 0.238 39.030 39.000 -0.346 0.000 1.126 189 F HN 0.418 nan 8.300 nan 0.000 0.462 190 Y N 3.674 123.462 120.300 -0.853 0.000 2.602 190 Y HA 0.781 5.331 4.550 -0.000 0.000 0.330 190 Y C -0.651 174.445 175.900 -1.339 0.000 1.114 190 Y CA -1.271 56.259 58.100 -0.949 0.000 1.182 190 Y CB 1.764 39.789 38.460 -0.725 0.000 1.305 190 Y HN 0.329 nan 8.280 nan 0.000 0.502 191 V N 1.459 120.945 119.914 -0.714 0.000 2.752 191 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 191 V C -0.025 175.785 176.094 -0.474 0.000 1.133 191 V CA -1.273 60.641 62.300 -0.643 0.000 0.919 191 V CB 1.269 32.870 31.823 -0.371 0.000 1.026 191 V HN 0.779 nan 8.190 nan 0.000 0.429 192 I N 1.704 121.953 120.570 -0.535 0.000 2.648 192 I HA 0.490 4.660 4.170 -0.000 0.000 0.284 192 I C 0.821 176.810 176.117 -0.214 0.000 1.153 192 I CA 0.713 61.790 61.300 -0.372 0.000 1.426 192 I CB 0.393 38.211 38.000 -0.304 0.000 1.381 192 I HN 0.963 nan 8.210 nan 0.000 0.571 193 D N 2.740 123.016 120.400 -0.208 0.000 2.626 193 D HA 0.398 5.038 4.640 -0.000 0.000 0.274 193 D C 0.792 177.028 176.300 -0.107 0.000 1.045 193 D CA 1.676 55.542 54.000 -0.223 0.000 0.925 193 D CB 0.470 40.931 40.800 -0.565 0.000 1.260 193 D HN 1.054 nan 8.370 nan 0.000 0.490 194 R N -0.655 119.806 120.500 -0.066 0.000 2.752 194 R HA 0.750 5.089 4.340 -0.000 0.000 0.271 194 R C 0.599 176.938 176.300 0.064 0.000 1.026 194 R CA -0.167 55.925 56.100 -0.013 0.000 0.901 194 R CB 0.197 30.462 30.300 -0.057 0.000 1.243 194 R HN 0.701 nan 8.270 nan 0.000 0.463 195 G N -0.266 108.548 108.800 0.023 0.000 2.685 195 G HA2 0.355 4.315 3.960 -0.000 0.000 0.387 195 G HA3 0.355 4.315 3.960 -0.000 0.000 0.387 195 G C 0.115 175.027 174.900 0.020 0.000 1.324 195 G CA 0.502 45.578 45.100 -0.039 0.000 0.878 195 G HN 2.442 nan 8.290 nan 0.000 0.527 196 T N -2.464 111.996 114.554 -0.157 0.000 2.900 196 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 196 T C -0.910 173.654 174.700 -0.227 0.000 1.044 196 T CA -0.716 61.377 62.100 -0.011 0.000 0.995 196 T CB 2.087 70.938 68.868 -0.029 0.000 1.072 196 T HN 1.277 nan 8.240 nan 0.000 0.473 197 F N 0.269 120.262 119.950 0.071 0.000 2.591 197 F HA 0.613 5.140 4.527 -0.000 0.000 0.309 197 F C -0.381 175.437 175.800 0.030 0.000 1.098 197 F CA -0.969 57.072 58.000 0.068 0.000 0.937 197 F CB 2.102 41.190 39.000 0.146 0.000 1.250 197 F HN 0.574 nan 8.300 nan 0.000 0.447 198 D N 1.312 121.794 120.400 0.136 0.000 2.326 198 D HA 0.673 5.312 4.640 -0.000 0.000 0.248 198 D C -0.773 175.456 176.300 -0.118 0.000 1.001 198 D CA -0.231 53.731 54.000 -0.062 0.000 0.961 198 D CB 1.800 42.510 40.800 -0.151 0.000 1.183 198 D HN 0.289 nan 8.370 nan 0.000 0.502 199 I N 1.663 122.048 120.570 -0.310 0.000 2.411 199 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 199 I C -1.057 174.853 176.117 -0.346 0.000 1.012 199 I CA -0.739 60.410 61.300 -0.252 0.000 1.119 199 I CB 0.809 38.657 38.000 -0.254 0.000 1.261 199 I HN 0.227 nan 8.210 nan 0.000 0.448 200 Y N 5.525 125.790 120.300 -0.058 0.000 2.595 200 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 200 Y C 1.272 177.156 175.900 -0.026 0.000 0.996 200 Y CA -0.486 57.593 58.100 -0.034 0.000 1.260 200 Y CB 1.210 39.663 38.460 -0.013 0.000 1.108 200 Y HN 0.562 nan 8.280 nan 0.000 0.509 201 V N 1.796 121.741 119.914 0.052 0.000 3.535 201 V HA -0.043 4.077 4.120 -0.000 0.000 0.276 201 V C 1.392 177.522 176.094 0.061 0.000 1.227 201 V CA 0.787 63.109 62.300 0.037 0.000 1.209 201 V CB -2.101 29.723 31.823 0.002 0.000 0.969 201 V HN 0.703 nan 8.190 nan 0.000 0.469 202 K N -0.644 119.820 120.400 0.106 0.000 2.255 202 K HA 0.311 4.631 4.320 -0.000 0.000 0.245 202 K C 0.217 176.847 176.600 0.049 0.000 1.352 202 K CA 1.349 57.687 56.287 0.084 0.000 1.315 202 K CB -1.978 30.571 32.500 0.083 0.000 0.732 202 K HN 2.503 nan 8.250 nan 0.000 0.526 203 C N -1.873 117.450 119.300 0.037 0.000 3.076 203 C HA 0.780 5.240 4.460 -0.000 0.000 0.324 203 C C 1.432 176.434 174.990 0.019 0.000 1.360 203 C CA 1.115 60.148 59.018 0.025 0.000 1.210 203 C CB -0.021 27.734 27.740 0.024 0.000 1.407 203 C HN 2.235 nan 8.230 nan 0.000 0.433 204 D N -1.845 118.563 120.400 0.013 0.000 2.202 204 D HA 0.346 4.986 4.640 -0.000 0.000 0.165 204 D C 1.616 177.921 176.300 0.008 0.000 1.170 204 D CA 3.277 57.282 54.000 0.009 0.000 1.110 204 D CB -1.863 38.942 40.800 0.008 0.000 1.160 204 D HN 3.225 nan 8.370 nan 0.000 0.496 205 G N -2.042 106.765 108.800 0.011 0.000 4.172 205 G HA2 0.520 4.480 3.960 -0.000 0.000 0.204 205 G HA3 0.520 4.480 3.960 -0.000 0.000 0.204 205 G C 1.229 176.136 174.900 0.011 0.000 1.256 205 G CA 1.642 46.748 45.100 0.009 0.000 0.886 205 G HN 2.083 nan 8.290 nan 0.000 0.344 206 V N 0.501 120.423 119.914 0.014 0.000 3.871 206 V HA 0.881 5.001 4.120 -0.000 0.000 0.274 206 V C 0.992 177.102 176.094 0.028 0.000 1.104 206 V CA -0.095 62.216 62.300 0.019 0.000 0.852 206 V CB 0.976 32.810 31.823 0.019 0.000 1.222 206 V HN 1.664 nan 8.190 nan 0.000 0.420 207 G N 0.751 109.575 108.800 0.040 0.000 3.743 207 G HA2 0.497 4.457 3.960 -0.000 0.000 0.289 207 G HA3 0.497 4.457 3.960 -0.000 0.000 0.289 207 G C -0.029 174.935 174.900 0.108 0.000 2.097 207 G CA 0.043 45.182 45.100 0.066 0.000 0.624 207 G HN 0.947 nan 8.290 nan 0.000 0.402 208 R N -0.340 120.214 120.500 0.090 0.000 2.615 208 R HA 0.689 5.029 4.340 -0.000 0.000 0.178 208 R C -0.214 176.153 176.300 0.113 0.000 0.958 208 R CA -0.416 55.739 56.100 0.092 0.000 1.275 208 R CB -0.475 29.842 30.300 0.029 0.000 1.207 208 R HN 0.494 nan 8.270 nan 0.000 0.535 209 C N -1.262 118.015 119.300 -0.039 0.000 2.848 209 C HA 0.669 5.129 4.460 -0.000 0.000 0.317 209 C C 0.764 175.637 174.990 -0.195 0.000 1.260 209 C CA 0.065 58.920 59.018 -0.271 0.000 1.656 209 C CB 1.371 28.890 27.740 -0.368 0.000 2.174 209 C HN 0.625 nan 8.230 nan 0.000 0.479 210 V N 0.885 120.653 119.914 -0.244 0.000 3.623 210 V HA 0.633 4.753 4.120 -0.000 0.000 0.283 210 V C 0.363 176.337 176.094 -0.200 0.000 1.643 210 V CA 0.589 62.786 62.300 -0.172 0.000 1.121 210 V CB -0.465 31.285 31.823 -0.121 0.000 0.933 210 V HN 1.393 nan 8.190 nan 0.000 0.420 211 G N 0.041 108.682 108.800 -0.264 0.000 2.559 211 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 211 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 211 G C -2.321 172.399 174.900 -0.300 0.000 1.424 211 G CA -0.581 44.343 45.100 -0.294 0.000 0.786 211 G HN 0.063 nan 8.290 nan 0.000 0.485 212 N N 0.035 118.556 118.700 -0.299 0.000 2.500 212 N HA 0.310 5.050 4.740 -0.000 0.000 0.291 212 N C -1.756 173.674 175.510 -0.134 0.000 1.092 212 N CA -0.302 52.643 53.050 -0.174 0.000 0.890 212 N CB 2.345 40.777 38.487 -0.093 0.000 1.466 212 N HN 0.478 nan 8.380 nan 0.000 0.507 213 Y N 0.924 121.271 120.300 0.078 0.000 2.360 213 Y HA 0.274 4.824 4.550 -0.000 0.000 0.337 213 Y C -0.082 175.908 175.900 0.151 0.000 1.039 213 Y CA -0.795 57.372 58.100 0.111 0.000 1.109 213 Y CB 1.550 40.094 38.460 0.140 0.000 1.201 213 Y HN 0.416 nan 8.280 nan 0.000 0.458 214 D N 3.412 123.980 120.400 0.280 0.000 2.365 214 D HA 0.094 4.733 4.640 -0.000 0.000 0.235 214 D C -0.765 175.610 176.300 0.125 0.000 1.368 214 D CA -0.764 53.346 54.000 0.183 0.000 1.001 214 D CB 0.271 41.136 40.800 0.108 0.000 1.364 214 D HN 0.744 nan 8.370 nan 0.000 0.577 215 N N -0.054 118.717 118.700 0.119 0.000 2.725 215 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 215 N C 0.215 175.747 175.510 0.037 0.000 1.103 215 N CA 1.583 54.669 53.050 0.058 0.000 0.707 215 N CB -1.596 36.915 38.487 0.040 0.000 1.043 215 N HN 1.104 nan 8.380 nan 0.000 0.553 216 R N -1.124 119.398 120.500 0.037 0.000 2.829 216 R HA 0.718 5.057 4.340 -0.000 0.000 0.283 216 R C 0.291 176.579 176.300 -0.020 0.000 1.013 216 R CA 0.754 56.860 56.100 0.010 0.000 0.848 216 R CB -0.251 30.076 30.300 0.045 0.000 1.291 216 R HN 1.482 nan 8.270 nan 0.000 0.496 217 G N 0.486 109.244 108.800 -0.069 0.000 3.019 217 G HA2 0.404 4.364 3.960 -0.000 0.000 0.686 217 G HA3 0.404 4.364 3.960 -0.000 0.000 0.686 217 G C -0.023 174.551 174.900 -0.543 0.000 1.056 217 G CA 0.476 45.466 45.100 -0.184 0.000 0.774 217 G HN 2.333 nan 8.290 nan 0.000 0.583 218 S N 1.018 116.442 115.700 -0.460 0.000 2.599 218 S HA 0.990 5.460 4.470 -0.000 0.000 0.294 218 S C -0.465 173.921 174.600 -0.358 0.000 1.094 218 S CA -0.192 57.636 58.200 -0.621 0.000 0.931 218 S CB 2.567 65.486 63.200 -0.468 0.000 1.093 218 S HN 2.079 nan 8.310 nan 0.000 0.488 219 F N -2.341 117.471 119.950 -0.231 0.000 2.662 219 F HA 0.893 5.420 4.527 -0.000 0.000 0.312 219 F C 0.718 176.601 175.800 0.139 0.000 1.113 219 F CA -0.508 57.483 58.000 -0.015 0.000 0.951 219 F CB 0.952 39.929 39.000 -0.039 0.000 1.344 219 F HN 1.206 nan 8.300 nan 0.000 0.462 220 G N 0.085 109.145 108.800 0.433 0.000 2.141 220 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.231 220 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.231 220 G C 0.773 175.806 174.900 0.222 0.000 0.984 220 G CA 0.342 45.645 45.100 0.337 0.000 0.660 220 G HN 1.095 nan 8.290 nan 0.000 0.525 221 E N -0.606 119.648 120.200 0.090 0.000 2.333 221 E HA -0.062 4.287 4.350 -0.000 0.000 0.200 221 E C 2.062 178.472 176.600 -0.317 0.000 1.010 221 E CA 0.848 56.991 56.400 -0.427 0.000 0.841 221 E CB -0.101 29.366 29.700 -0.389 0.000 0.757 221 E HN 0.515 nan 8.360 nan 0.000 0.508 222 L N -0.169 120.945 121.223 -0.183 0.000 2.591 222 L HA 0.130 4.470 4.340 -0.000 0.000 0.228 222 L C 1.600 178.228 176.870 -0.404 0.000 1.133 222 L CA 0.863 55.542 54.840 -0.268 0.000 0.880 222 L CB -0.239 41.712 42.059 -0.179 0.000 1.033 222 L HN 0.117 nan 8.230 nan 0.000 0.450 223 A N -1.103 121.570 122.820 -0.246 0.000 2.308 223 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 223 A C 1.762 179.247 177.584 -0.164 0.000 1.216 223 A CA -0.064 51.850 52.037 -0.205 0.000 0.864 223 A CB -0.002 18.950 19.000 -0.079 0.000 0.902 223 A HN 0.395 nan 8.150 nan 0.000 0.499 224 L N -1.247 119.851 121.223 -0.209 0.000 2.492 224 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 224 L C 2.278 179.164 176.870 0.027 0.000 1.132 224 L CA 0.681 55.424 54.840 -0.161 0.000 0.850 224 L CB -0.161 41.637 42.059 -0.435 0.000 0.966 224 L HN 0.399 nan 8.230 nan 0.000 0.454 225 M N -1.684 117.878 119.600 -0.064 0.000 2.730 225 M HA 0.194 4.673 4.480 -0.000 0.000 0.258 225 M C -0.323 176.127 176.300 0.249 0.000 1.279 225 M CA 0.476 55.847 55.300 0.119 0.000 1.183 225 M CB 0.684 33.394 32.600 0.183 0.000 1.291 225 M HN 0.093 nan 8.290 nan 0.000 0.518 226 Y N -3.241 117.084 120.300 0.043 0.000 2.818 226 Y HA 0.458 5.008 4.550 -0.000 0.000 0.341 226 Y C -1.123 174.800 175.900 0.038 0.000 1.283 226 Y CA -2.182 55.942 58.100 0.040 0.000 1.075 226 Y CB 0.044 38.525 38.460 0.035 0.000 1.370 226 Y HN -0.141 nan 8.280 nan 0.000 0.448 227 N N 0.448 119.250 118.700 0.171 0.000 2.513 227 N HA 0.558 5.298 4.740 -0.000 0.000 0.274 227 N C -1.226 174.361 175.510 0.129 0.000 1.189 227 N CA 0.712 53.813 53.050 0.086 0.000 0.975 227 N CB 1.639 40.187 38.487 0.100 0.000 1.157 227 N HN 0.889 nan 8.380 nan 0.000 0.465 228 T N 1.654 116.242 114.554 0.056 0.000 3.003 228 T HA 0.288 4.638 4.350 -0.000 0.000 0.354 228 T C -3.021 171.713 174.700 0.057 0.000 1.651 228 T CA -0.739 61.411 62.100 0.082 0.000 1.103 228 T CB 1.080 69.985 68.868 0.062 0.000 1.450 228 T HN 0.278 nan 8.240 nan 0.000 0.484 229 P HA 0.198 nan 4.420 nan 0.000 0.262 229 P C -0.382 176.951 177.300 0.055 0.000 1.199 229 P CA -0.325 62.809 63.100 0.057 0.000 0.763 229 P CB 0.278 32.010 31.700 0.054 0.000 0.790 230 R N 3.227 123.763 120.500 0.061 0.000 2.537 230 R HA 0.020 4.360 4.340 -0.000 0.000 0.281 230 R C 1.366 177.696 176.300 0.050 0.000 0.988 230 R CA 0.221 56.360 56.100 0.065 0.000 1.077 230 R CB -0.295 30.050 30.300 0.075 0.000 0.932 230 R HN 0.486 nan 8.270 nan 0.000 0.409 231 A N 1.660 124.508 122.820 0.047 0.000 2.167 231 A HA 0.306 4.625 4.320 -0.000 0.000 0.214 231 A C 0.490 178.091 177.584 0.027 0.000 1.151 231 A CA 1.235 53.294 52.037 0.037 0.000 0.735 231 A CB 0.196 19.220 19.000 0.040 0.000 0.802 231 A HN 0.757 nan 8.150 nan 0.000 0.467 232 A N -2.096 120.735 122.820 0.019 0.000 2.586 232 A HA 0.525 4.845 4.320 -0.000 0.000 0.296 232 A C -0.369 177.220 177.584 0.009 0.000 1.040 232 A CA -0.337 51.710 52.037 0.017 0.000 0.701 232 A CB -0.284 18.716 19.000 -0.000 0.000 1.277 232 A HN 0.235 nan 8.150 nan 0.000 0.413 233 T N 1.707 116.298 114.554 0.061 0.000 2.814 233 T HA 0.503 4.853 4.350 -0.000 0.000 0.297 233 T C 0.131 174.862 174.700 0.053 0.000 0.956 233 T CA 0.388 62.540 62.100 0.087 0.000 1.123 233 T CB 0.017 68.984 68.868 0.166 0.000 0.902 233 T HN 0.416 nan 8.240 nan 0.000 0.528 234 I N 3.085 123.628 120.570 -0.044 0.000 2.557 234 I HA 0.290 4.459 4.170 -0.000 0.000 0.277 234 I C 1.238 177.337 176.117 -0.030 0.000 1.106 234 I CA -0.538 60.715 61.300 -0.078 0.000 1.180 234 I CB 0.243 38.018 38.000 -0.375 0.000 1.392 234 I HN 0.802 nan 8.210 nan 0.000 0.506 235 T N 3.370 117.868 114.554 -0.095 0.000 2.919 235 T HA 0.602 4.952 4.350 -0.000 0.000 0.302 235 T C 0.489 175.151 174.700 -0.063 0.000 1.031 235 T CA -0.419 61.472 62.100 -0.348 0.000 1.127 235 T CB 0.583 69.149 68.868 -0.503 0.000 0.952 235 T HN 0.572 nan 8.240 nan 0.000 0.540 236 A N 2.684 125.418 122.820 -0.143 0.000 2.320 236 A HA 0.646 4.966 4.320 -0.000 0.000 0.287 236 A C 1.399 178.813 177.584 -0.282 0.000 1.181 236 A CA 0.272 52.106 52.037 -0.337 0.000 0.831 236 A CB -0.437 18.277 19.000 -0.477 0.000 1.102 236 A HN 1.223 nan 8.150 nan 0.000 0.513 237 T N 1.101 115.478 114.554 -0.295 0.000 3.144 237 T HA 0.533 4.883 4.350 -0.000 0.000 0.249 237 T C 1.280 175.842 174.700 -0.231 0.000 1.089 237 T CA 1.097 63.091 62.100 -0.176 0.000 0.989 237 T CB -0.597 68.212 68.868 -0.097 0.000 0.992 237 T HN 1.115 nan 8.240 nan 0.000 0.540 238 S N 1.767 117.228 115.700 -0.397 0.000 2.534 238 S HA 0.440 4.910 4.470 -0.000 0.000 0.241 238 S C -1.964 172.513 174.600 -0.205 0.000 1.334 238 S CA -0.794 57.191 58.200 -0.359 0.000 0.978 238 S CB -0.945 61.926 63.200 -0.549 0.000 0.925 238 S HN 0.212 nan 8.310 nan 0.000 0.522 239 P HA 0.218 nan 4.420 nan 0.000 0.257 239 P C -0.066 177.142 177.300 -0.154 0.000 1.144 239 P CA 1.206 64.220 63.100 -0.145 0.000 0.761 239 P CB -0.099 31.547 31.700 -0.090 0.000 0.734 240 G N 1.933 110.639 108.800 -0.157 0.000 2.677 240 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 240 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 240 G C -1.848 173.042 174.900 -0.017 0.000 1.435 240 G CA -0.461 44.588 45.100 -0.085 0.000 0.826 240 G HN 0.463 nan 8.290 nan 0.000 0.491 241 A N -0.978 121.817 122.820 -0.042 0.000 2.303 241 A HA 0.985 5.305 4.320 -0.000 0.000 0.320 241 A C 0.114 177.568 177.584 -0.216 0.000 1.192 241 A CA 0.053 52.007 52.037 -0.139 0.000 0.821 241 A CB 0.649 19.496 19.000 -0.255 0.000 1.188 241 A HN 2.269 nan 8.150 nan 0.000 0.492 242 L N 0.952 122.060 121.223 -0.193 0.000 2.313 242 L HA 0.917 5.257 4.340 -0.000 0.000 0.268 242 L C -0.739 176.001 176.870 -0.216 0.000 1.010 242 L CA -1.043 53.652 54.840 -0.241 0.000 0.814 242 L CB 0.525 42.485 42.059 -0.166 0.000 1.304 242 L HN 0.946 nan 8.230 nan 0.000 0.441 243 W N 0.886 122.097 121.300 -0.147 0.000 2.417 243 W HA 0.656 5.316 4.660 -0.000 0.000 0.315 243 W C 0.392 176.733 176.519 -0.297 0.000 1.045 243 W CA -0.608 56.616 57.345 -0.202 0.000 1.221 243 W CB 2.221 31.528 29.460 -0.255 0.000 1.309 243 W HN 1.019 nan 8.180 nan 0.000 0.453 244 G N 3.053 111.753 108.800 -0.167 0.000 2.473 244 G HA2 0.810 4.770 3.960 -0.000 0.000 0.321 244 G HA3 0.810 4.770 3.960 -0.000 0.000 0.321 244 G C -2.124 172.077 174.900 -1.166 0.000 1.200 244 G CA -0.832 43.887 45.100 -0.635 0.000 0.963 244 G HN 0.485 nan 8.290 nan 0.000 0.483 245 L N 1.406 122.158 121.223 -0.785 0.000 2.516 245 L HA 0.321 4.660 4.340 -0.000 0.000 0.267 245 L C -1.173 175.568 176.870 -0.215 0.000 0.957 245 L CA -0.947 53.601 54.840 -0.486 0.000 0.860 245 L CB 2.123 44.040 42.059 -0.237 0.000 1.265 245 L HN 0.630 nan 8.230 nan 0.000 0.403 246 D N 3.344 123.729 120.400 -0.024 0.000 2.414 246 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 246 D C 1.060 177.403 176.300 0.071 0.000 1.129 246 D CA 0.248 54.300 54.000 0.086 0.000 0.885 246 D CB 1.288 42.190 40.800 0.171 0.000 1.198 246 D HN 0.544 nan 8.370 nan 0.000 0.437 247 R N 2.646 123.184 120.500 0.064 0.000 2.070 247 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 247 R C 1.813 178.178 176.300 0.108 0.000 1.137 247 R CA 1.312 57.474 56.100 0.104 0.000 0.945 247 R CB -0.424 29.913 30.300 0.062 0.000 0.845 247 R HN 0.462 nan 8.270 nan 0.000 0.430 248 V N 0.934 120.868 119.914 0.033 0.000 2.231 248 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 248 V C 2.337 178.401 176.094 -0.050 0.000 1.054 248 V CA 2.505 64.775 62.300 -0.051 0.000 1.015 248 V CB -0.787 31.005 31.823 -0.052 0.000 0.638 248 V HN 0.532 nan 8.190 nan 0.000 0.444 249 T N 0.207 114.772 114.554 0.019 0.000 2.649 249 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 249 T C 1.622 176.339 174.700 0.027 0.000 1.036 249 T CA 2.454 64.572 62.100 0.031 0.000 1.157 249 T CB -0.480 68.436 68.868 0.081 0.000 0.861 249 T HN 0.480 nan 8.240 nan 0.000 0.445 250 F N 2.562 122.457 119.950 -0.091 0.000 2.084 250 F HA -0.018 4.509 4.527 -0.000 0.000 0.296 250 F C 2.792 178.524 175.800 -0.114 0.000 1.111 250 F CA 1.776 59.706 58.000 -0.116 0.000 1.224 250 F CB -1.037 37.894 39.000 -0.115 0.000 0.991 250 F HN 0.053 nan 8.300 nan 0.000 0.471 251 R N 0.948 121.234 120.500 -0.357 0.000 2.096 251 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 251 R C 2.321 178.413 176.300 -0.347 0.000 1.139 251 R CA 2.152 57.994 56.100 -0.429 0.000 0.952 251 R CB -1.734 28.428 30.300 -0.229 0.000 0.854 251 R HN 0.511 nan 8.270 nan 0.000 0.436 252 R N -0.123 120.203 120.500 -0.291 0.000 2.096 252 R HA -0.045 4.295 4.340 -0.000 0.000 0.240 252 R C 2.524 178.747 176.300 -0.127 0.000 1.139 252 R CA 1.898 57.891 56.100 -0.177 0.000 0.952 252 R CB -0.710 29.498 30.300 -0.153 0.000 0.854 252 R HN 0.523 nan 8.270 nan 0.000 0.436 253 I N 0.678 121.140 120.570 -0.179 0.000 2.091 253 I HA -0.341 3.829 4.170 -0.000 0.000 0.239 253 I C 2.263 178.264 176.117 -0.193 0.000 1.061 253 I CA 1.293 62.497 61.300 -0.161 0.000 1.317 253 I CB -0.424 37.480 38.000 -0.161 0.000 1.031 253 I HN 0.132 nan 8.210 nan 0.000 0.401 254 I N 0.233 120.600 120.570 -0.337 0.000 2.142 254 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 254 I C 2.711 178.732 176.117 -0.159 0.000 1.078 254 I CA 1.467 62.591 61.300 -0.294 0.000 1.343 254 I CB -1.194 36.522 38.000 -0.473 0.000 1.046 254 I HN 0.077 nan 8.210 nan 0.000 0.405 255 V N 1.498 121.339 119.914 -0.121 0.000 2.255 255 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 255 V C 3.119 179.215 176.094 0.004 0.000 1.051 255 V CA 3.020 65.315 62.300 -0.008 0.000 1.018 255 V CB -1.162 30.748 31.823 0.146 0.000 0.641 255 V HN 0.564 nan 8.190 nan 0.000 0.445 256 K N -0.082 120.330 120.400 0.020 0.000 2.113 256 K HA -0.287 4.033 4.320 -0.000 0.000 0.208 256 K C 1.928 178.518 176.600 -0.016 0.000 1.047 256 K CA 2.148 58.441 56.287 0.012 0.000 0.928 256 K CB -1.247 31.263 32.500 0.017 0.000 0.716 256 K HN 0.665 nan 8.250 nan 0.000 0.446 257 N N 0.454 119.132 118.700 -0.036 0.000 2.171 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 257 N C 1.371 176.861 175.510 -0.033 0.000 1.021 257 N CA 1.238 54.264 53.050 -0.039 0.000 0.854 257 N CB -0.118 38.335 38.487 -0.056 0.000 0.994 257 N HN 0.526 nan 8.380 nan 0.000 0.426 258 N N 0.861 119.539 118.700 -0.037 0.000 2.396 258 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 258 N C 1.537 177.034 175.510 -0.021 0.000 1.028 258 N CA 0.529 53.561 53.050 -0.029 0.000 0.893 258 N CB -0.044 38.424 38.487 -0.033 0.000 0.967 258 N HN 0.276 nan 8.380 nan 0.000 0.440 259 A N 1.765 124.572 122.820 -0.022 0.000 1.969 259 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 259 A C 2.126 179.700 177.584 -0.016 0.000 1.169 259 A CA 0.990 53.014 52.037 -0.022 0.000 0.635 259 A CB -0.167 18.814 19.000 -0.030 0.000 0.810 259 A HN 0.179 nan 8.150 nan 0.000 0.445 260 K N 0.497 120.888 120.400 -0.015 0.000 2.148 260 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 260 K C 0.095 176.690 176.600 -0.007 0.000 1.050 260 K CA 0.659 56.940 56.287 -0.011 0.000 0.942 260 K CB -0.148 32.345 32.500 -0.012 0.000 0.724 260 K HN 0.398 nan 8.250 nan 0.000 0.446 261 K N 2.294 122.689 120.400 -0.008 0.000 2.472 261 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 261 K C 0.174 176.776 176.600 0.002 0.000 1.028 261 K CA 0.050 56.334 56.287 -0.005 0.000 1.045 261 K CB 0.438 32.934 32.500 -0.008 0.000 0.902 261 K HN 0.086 nan 8.250 nan 0.000 0.478 262 R N 2.959 123.462 120.500 0.004 0.000 2.389 262 R HA 0.062 4.402 4.340 -0.000 0.000 0.295 262 R C -0.550 175.757 176.300 0.012 0.000 1.075 262 R CA -0.105 56.004 56.100 0.014 0.000 1.005 262 R CB 0.531 30.838 30.300 0.011 0.000 0.987 262 R HN 0.327 nan 8.270 nan 0.000 0.452 263 K N 2.989 123.406 120.400 0.029 0.000 2.211 263 K HA 0.282 4.602 4.320 -0.000 0.000 0.237 263 K C -0.394 176.216 176.600 0.016 0.000 1.002 263 K CA -0.653 55.648 56.287 0.024 0.000 0.885 263 K CB 1.407 33.930 32.500 0.037 0.000 1.136 263 K HN 0.551 nan 8.250 nan 0.000 0.448 264 M N 3.873 123.465 119.600 -0.013 0.000 2.094 264 M HA 0.235 4.715 4.480 -0.000 0.000 0.348 264 M C -1.147 175.136 176.300 -0.029 0.000 1.267 264 M CA -0.587 54.664 55.300 -0.082 0.000 1.125 264 M CB 0.063 32.614 32.600 -0.081 0.000 1.527 264 M HN 0.604 nan 8.290 nan 0.000 0.447 265 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 265 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 265 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 265 Y CB 0.000 38.454 38.460 -0.009 0.000 1.050 265 Y HN 0.000 nan 8.280 nan 0.000 0.758