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 1qic_1_B DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP P 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.038 176.117 -0.131 0.000 1.063 89 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 89 I CB 0.000 37.944 38.000 -0.094 0.000 1.214 90 P HA 0.477 nan 4.420 nan 0.000 0.268 90 P C -0.311 176.873 177.300 -0.194 0.000 1.204 90 P CA 0.227 63.220 63.100 -0.179 0.000 0.768 90 P CB 0.782 32.362 31.700 -0.201 0.000 0.842 91 K N 0.582 120.859 120.400 -0.206 0.000 2.597 91 K HA 0.354 4.674 4.320 0.000 0.000 0.282 91 K C -1.518 175.037 176.600 -0.074 0.000 0.975 91 K CA -1.094 55.094 56.287 -0.165 0.000 0.867 91 K CB 0.599 32.957 32.500 -0.237 0.000 1.465 91 K HN 0.219 nan 8.250 nan 0.000 0.417 92 W N 2.442 123.885 121.300 0.237 0.000 2.181 92 W HA 0.219 4.879 4.660 0.000 0.000 0.335 92 W C 1.073 177.702 176.519 0.184 0.000 1.310 92 W CA -0.432 57.040 57.345 0.212 0.000 1.226 92 W CB 0.747 30.329 29.460 0.204 0.000 1.155 92 W HN 0.550 nan 8.180 nan 0.000 0.565 93 R N 2.068 122.799 120.500 0.384 0.000 2.831 93 R HA 0.264 4.604 4.340 0.000 0.000 0.337 93 R C -0.885 175.535 176.300 0.200 0.000 1.200 93 R CA -0.523 55.712 56.100 0.225 0.000 1.088 93 R CB -0.445 29.941 30.300 0.143 0.000 1.397 93 R HN 0.560 nan 8.270 nan 0.000 0.581 94 K N -1.452 119.084 120.400 0.226 0.000 2.600 94 K HA 0.077 4.397 4.320 0.000 0.000 0.262 94 K C -0.052 176.569 176.600 0.035 0.000 0.935 94 K CA -0.575 55.779 56.287 0.111 0.000 0.866 94 K CB 1.128 33.669 32.500 0.069 0.000 1.354 94 K HN -0.032 nan 8.250 nan 0.000 0.419 95 T N -2.298 112.257 114.554 0.002 0.000 3.088 95 T HA -0.040 4.310 4.350 0.000 0.000 0.259 95 T C 0.268 174.855 174.700 -0.189 0.000 1.122 95 T CA 0.508 62.547 62.100 -0.101 0.000 1.095 95 T CB -0.283 68.561 68.868 -0.040 0.000 0.930 95 T HN 0.672 nan 8.240 nan 0.000 0.508 96 H N 1.188 120.116 119.070 -0.237 0.000 2.690 96 H HA 0.501 5.057 4.556 0.000 0.000 0.280 96 H C -0.814 174.335 175.328 -0.298 0.000 1.138 96 H CA -0.715 55.177 56.048 -0.261 0.000 1.241 96 H CB 0.146 29.820 29.762 -0.147 0.000 1.394 96 H HN 0.278 nan 8.280 nan 0.000 0.489 97 L N 3.872 124.688 121.223 -0.678 0.000 2.360 97 L HA 0.359 4.700 4.340 0.000 0.000 0.271 97 L C 0.629 177.251 176.870 -0.413 0.000 1.057 97 L CA -0.852 53.632 54.840 -0.594 0.000 0.803 97 L CB 1.809 43.478 42.059 -0.650 0.000 1.207 97 L HN 0.557 nan 8.230 nan 0.000 0.445 98 T N -1.511 112.893 114.554 -0.249 0.000 2.856 98 T HA 0.655 5.005 4.350 0.000 0.000 0.283 98 T C -0.811 173.907 174.700 0.031 0.000 1.008 98 T CA -0.668 61.360 62.100 -0.120 0.000 0.997 98 T CB 1.537 70.313 68.868 -0.154 0.000 0.992 98 T HN 0.491 nan 8.240 nan 0.000 0.454 99 Y N -0.116 120.143 120.300 -0.069 0.000 2.576 99 Y HA 0.862 5.413 4.550 0.001 0.000 0.346 99 Y C -0.602 175.238 175.900 -0.100 0.000 1.018 99 Y CA -1.633 56.430 58.100 -0.062 0.000 1.050 99 Y CB 1.768 40.196 38.460 -0.054 0.000 1.280 99 Y HN 0.829 nan 8.280 nan 0.000 0.474 100 R N 2.876 123.360 120.500 -0.027 0.000 2.510 100 R HA 0.424 4.764 4.340 0.000 0.000 0.287 100 R C -2.208 174.066 176.300 -0.044 0.000 1.084 100 R CA -0.773 55.234 56.100 -0.154 0.000 0.934 100 R CB 1.502 31.727 30.300 -0.126 0.000 1.201 100 R HN 0.876 nan 8.270 nan 0.000 0.431 101 I N 5.387 125.900 120.570 -0.094 0.000 2.278 101 I HA 0.057 4.227 4.170 0.000 0.000 0.296 101 I C 1.574 177.570 176.117 -0.202 0.000 1.121 101 I CA 0.073 61.294 61.300 -0.133 0.000 1.267 101 I CB 1.197 39.089 38.000 -0.181 0.000 1.447 101 I HN 0.405 nan 8.210 nan 0.000 0.509 102 V N 5.147 124.987 119.914 -0.123 0.000 2.407 102 V HA -0.177 3.943 4.120 0.000 0.000 0.248 102 V C 0.780 176.809 176.094 -0.107 0.000 1.055 102 V CA 1.628 63.880 62.300 -0.080 0.000 1.049 102 V CB -1.182 30.624 31.823 -0.027 0.000 0.662 102 V HN 0.999 nan 8.190 nan 0.000 0.455 103 N N -2.427 116.166 118.700 -0.179 0.000 3.106 103 N HA 0.343 5.083 4.740 0.000 0.000 0.253 103 N C -1.534 173.833 175.510 -0.237 0.000 1.506 103 N CA -0.926 52.038 53.050 -0.144 0.000 0.876 103 N CB 1.161 39.672 38.487 0.040 0.000 1.452 103 N HN 0.037 nan 8.380 nan 0.000 0.542 104 Y N -1.440 118.955 120.300 0.157 0.000 2.570 104 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 104 Y C 0.625 176.350 175.900 -0.291 0.000 1.014 104 Y CA -0.843 57.281 58.100 0.039 0.000 1.063 104 Y CB 2.140 40.598 38.460 -0.003 0.000 1.272 104 Y HN 0.604 nan 8.280 nan 0.000 0.477 105 T N 2.109 116.234 114.554 -0.716 0.000 2.909 105 T HA 0.254 4.605 4.350 0.000 0.000 0.289 105 T C -1.963 172.558 174.700 -0.298 0.000 1.005 105 T CA -1.928 59.695 62.100 -0.795 0.000 1.084 105 T CB 0.822 68.861 68.868 -1.382 0.000 0.975 105 T HN 0.409 nan 8.240 nan 0.000 0.509 106 P HA 0.060 nan 4.420 nan 0.000 0.233 106 P C 0.703 177.960 177.300 -0.072 0.000 1.167 106 P CA 0.406 63.455 63.100 -0.085 0.000 0.770 106 P CB 0.219 31.888 31.700 -0.051 0.000 0.837 107 D N -0.992 119.363 120.400 -0.074 0.000 2.178 107 D HA -0.036 4.605 4.640 0.000 0.000 0.202 107 D C 0.631 176.918 176.300 -0.023 0.000 0.974 107 D CA 1.089 55.071 54.000 -0.030 0.000 0.841 107 D CB -0.019 40.792 40.800 0.020 0.000 0.953 107 D HN 0.145 nan 8.370 nan 0.000 0.478 108 L N -0.024 121.173 121.223 -0.044 0.000 2.323 108 L HA 0.433 4.773 4.340 0.000 0.000 0.265 108 L C -2.242 174.587 176.870 -0.068 0.000 1.012 108 L CA -2.289 52.531 54.840 -0.034 0.000 0.820 108 L CB 1.569 43.627 42.059 -0.002 0.000 1.334 108 L HN -0.319 nan 8.230 nan 0.000 0.427 109 P HA 0.232 nan 4.420 nan 0.000 0.272 109 P C 0.244 177.447 177.300 -0.162 0.000 1.230 109 P CA -0.356 62.685 63.100 -0.098 0.000 0.788 109 P CB 0.670 32.327 31.700 -0.072 0.000 0.949 110 K N 0.755 120.994 120.400 -0.270 0.000 2.173 110 K HA -0.253 4.067 4.320 0.000 0.000 0.207 110 K C 1.408 177.808 176.600 -0.333 0.000 1.046 110 K CA 1.868 57.827 56.287 -0.547 0.000 0.929 110 K CB -0.231 31.905 32.500 -0.606 0.000 0.720 110 K HN 0.519 nan 8.250 nan 0.000 0.453 111 D N -0.073 120.228 120.400 -0.166 0.000 2.123 111 D HA -0.067 4.573 4.640 0.000 0.000 0.200 111 D C 1.685 177.965 176.300 -0.033 0.000 0.976 111 D CA 1.233 55.188 54.000 -0.074 0.000 0.831 111 D CB 0.018 40.788 40.800 -0.050 0.000 0.974 111 D HN 0.185 nan 8.370 nan 0.000 0.469 112 A N -0.147 122.652 122.820 -0.035 0.000 1.978 112 A HA -0.113 4.207 4.320 0.000 0.000 0.220 112 A C 2.394 179.992 177.584 0.022 0.000 1.170 112 A CA 1.514 53.547 52.037 -0.006 0.000 0.636 112 A CB -0.627 18.370 19.000 -0.005 0.000 0.810 112 A HN 0.225 nan 8.150 nan 0.000 0.448 113 V N 0.430 120.368 119.914 0.040 0.000 2.323 113 V HA -0.192 3.928 4.120 0.000 0.000 0.244 113 V C 2.112 178.292 176.094 0.143 0.000 1.041 113 V CA 2.064 64.440 62.300 0.127 0.000 1.025 113 V CB -0.793 31.223 31.823 0.323 0.000 0.656 113 V HN 0.475 nan 8.190 nan 0.000 0.451 114 D N 0.503 121.003 120.400 0.165 0.000 2.149 114 D HA -0.123 4.517 4.640 0.000 0.000 0.198 114 D C 2.415 178.768 176.300 0.088 0.000 0.990 114 D CA 1.745 55.846 54.000 0.168 0.000 0.839 114 D CB -0.258 40.643 40.800 0.170 0.000 0.948 114 D HN 0.423 nan 8.370 nan 0.000 0.460 115 S N 0.786 116.516 115.700 0.049 0.000 2.368 115 S HA -0.101 4.369 4.470 0.000 0.000 0.224 115 S C 2.182 176.783 174.600 0.003 0.000 1.029 115 S CA 1.039 59.246 58.200 0.012 0.000 0.988 115 S CB -0.265 62.927 63.200 -0.013 0.000 0.838 115 S HN 0.375 nan 8.310 nan 0.000 0.462 116 A N 1.383 124.220 122.820 0.029 0.000 1.908 116 A HA -0.057 4.263 4.320 0.000 0.000 0.218 116 A C 2.358 180.006 177.584 0.107 0.000 1.181 116 A CA 1.631 53.724 52.037 0.094 0.000 0.627 116 A CB -0.930 18.109 19.000 0.066 0.000 0.818 116 A HN 0.348 nan 8.150 nan 0.000 0.445 117 V N -0.069 119.854 119.914 0.015 0.000 2.307 117 V HA -0.250 3.870 4.120 0.000 0.000 0.245 117 V C 2.389 178.414 176.094 -0.115 0.000 1.045 117 V CA 2.261 64.526 62.300 -0.058 0.000 1.024 117 V CB -0.917 30.867 31.823 -0.065 0.000 0.651 117 V HN 0.643 nan 8.190 nan 0.000 0.449 118 E N 0.083 120.245 120.200 -0.064 0.000 2.077 118 E HA -0.250 4.100 4.350 0.000 0.000 0.193 118 E C 2.278 178.857 176.600 -0.036 0.000 0.989 118 E CA 1.291 57.650 56.400 -0.068 0.000 0.800 118 E CB -0.174 29.537 29.700 0.018 0.000 0.746 118 E HN 0.488 nan 8.360 nan 0.000 0.452 119 K N 0.584 120.983 120.400 -0.002 0.000 2.148 119 K HA -0.084 4.236 4.320 0.000 0.000 0.204 119 K C 2.033 178.765 176.600 0.219 0.000 1.050 119 K CA 0.989 57.278 56.287 0.002 0.000 0.942 119 K CB -0.006 32.344 32.500 -0.249 0.000 0.724 119 K HN 0.086 nan 8.250 nan 0.000 0.446 120 A N 0.955 123.941 122.820 0.276 0.000 1.929 120 A HA -0.036 4.284 4.320 0.000 0.000 0.216 120 A C 2.001 179.616 177.584 0.052 0.000 1.176 120 A CA 0.845 53.013 52.037 0.219 0.000 0.628 120 A CB -0.332 18.731 19.000 0.105 0.000 0.816 120 A HN 0.268 nan 8.150 nan 0.000 0.444 121 L N -1.062 120.087 121.223 -0.123 0.000 2.109 121 L HA -0.090 4.251 4.340 0.000 0.000 0.207 121 L C 2.494 179.326 176.870 -0.064 0.000 1.086 121 L CA 1.455 56.075 54.840 -0.367 0.000 0.760 121 L CB -0.269 41.265 42.059 -0.875 0.000 0.910 121 L HN 0.261 nan 8.230 nan 0.000 0.437 122 K N 0.463 120.867 120.400 0.007 0.000 2.147 122 K HA -0.141 4.180 4.320 0.000 0.000 0.205 122 K C 1.914 178.563 176.600 0.082 0.000 1.049 122 K CA 1.514 57.854 56.287 0.089 0.000 0.936 122 K CB -0.376 32.159 32.500 0.057 0.000 0.722 122 K HN 0.295 nan 8.250 nan 0.000 0.446 123 V N -2.022 117.895 119.914 0.007 0.000 2.407 123 V HA -0.155 3.966 4.120 0.000 0.000 0.248 123 V C 1.680 177.666 176.094 -0.180 0.000 1.055 123 V CA 1.568 63.785 62.300 -0.138 0.000 1.049 123 V CB -0.964 30.692 31.823 -0.279 0.000 0.662 123 V HN 0.376 nan 8.190 nan 0.000 0.455 124 W N 0.599 121.989 121.300 0.149 0.000 2.539 124 W HA 0.192 4.853 4.660 0.000 0.000 0.281 124 W C 2.603 179.239 176.519 0.195 0.000 1.220 124 W CA 0.641 58.089 57.345 0.172 0.000 1.332 124 W CB -0.048 29.528 29.460 0.194 0.000 1.095 124 W HN 0.249 nan 8.180 nan 0.000 0.571 125 E N 1.288 121.768 120.200 0.468 0.000 2.204 125 E HA -0.227 4.123 4.350 0.000 0.000 0.195 125 E C 1.572 178.287 176.600 0.190 0.000 0.990 125 E CA 1.385 57.987 56.400 0.336 0.000 0.821 125 E CB 0.012 29.945 29.700 0.388 0.000 0.750 125 E HN 0.375 nan 8.360 nan 0.000 0.477 126 E N -0.202 120.093 120.200 0.159 0.000 2.107 126 E HA -0.131 4.219 4.350 0.000 0.000 0.191 126 E C 1.910 178.569 176.600 0.099 0.000 0.982 126 E CA 1.387 57.847 56.400 0.100 0.000 0.809 126 E CB 0.264 29.999 29.700 0.059 0.000 0.756 126 E HN 0.311 nan 8.360 nan 0.000 0.459 127 V N -1.229 118.764 119.914 0.133 0.000 3.596 127 V HA 0.176 4.296 4.120 0.000 0.000 0.289 127 V C 0.410 176.606 176.094 0.171 0.000 1.336 127 V CA 0.354 62.739 62.300 0.141 0.000 1.137 127 V CB -0.595 31.318 31.823 0.150 0.000 0.966 127 V HN 0.152 nan 8.190 nan 0.000 0.428 128 T N -4.595 110.057 114.554 0.164 0.000 2.792 128 T HA 0.535 4.886 4.350 0.000 0.000 0.303 128 T C -2.952 171.796 174.700 0.081 0.000 1.310 128 T CA -1.068 61.118 62.100 0.145 0.000 1.007 128 T CB 1.507 70.481 68.868 0.177 0.000 1.335 128 T HN -0.050 nan 8.240 nan 0.000 0.504 129 P HA 0.222 nan 4.420 nan 0.000 0.242 129 P C -0.050 177.214 177.300 -0.060 0.000 1.197 129 P CA -0.102 63.009 63.100 0.019 0.000 0.765 129 P CB -0.120 31.607 31.700 0.045 0.000 0.936 130 L N 0.151 121.294 121.223 -0.134 0.000 2.490 130 L HA 0.100 4.441 4.340 0.000 0.000 0.274 130 L C 0.667 177.304 176.870 -0.388 0.000 1.201 130 L CA 1.359 55.978 54.840 -0.367 0.000 0.869 130 L CB -0.502 41.280 42.059 -0.462 0.000 1.123 130 L HN -0.120 nan 8.230 nan 0.000 0.484 131 T N 4.347 118.587 114.554 -0.522 0.000 2.879 131 T HA 0.581 4.931 4.350 0.000 0.000 0.290 131 T C -0.604 173.776 174.700 -0.534 0.000 0.993 131 T CA -0.330 61.597 62.100 -0.289 0.000 0.975 131 T CB 0.684 69.604 68.868 0.087 0.000 0.981 131 T HN 0.064 nan 8.240 nan 0.000 0.439 132 F N 1.171 121.124 119.950 0.005 0.000 2.458 132 F HA 0.743 5.270 4.527 0.000 0.000 0.330 132 F C 0.838 176.688 175.800 0.084 0.000 1.082 132 F CA -0.860 57.133 58.000 -0.012 0.000 0.995 132 F CB 1.934 40.957 39.000 0.039 0.000 1.170 132 F HN 0.412 nan 8.300 nan 0.000 0.478 133 S N 1.609 117.423 115.700 0.191 0.000 2.614 133 S HA 0.483 4.954 4.470 0.000 0.000 0.288 133 S C -0.837 173.642 174.600 -0.201 0.000 1.137 133 S CA -0.768 57.479 58.200 0.079 0.000 0.992 133 S CB 0.907 64.129 63.200 0.036 0.000 1.026 133 S HN 0.676 nan 8.310 nan 0.000 0.486 134 R N 3.072 123.356 120.500 -0.360 0.000 2.491 134 R HA 0.513 4.853 4.340 0.000 0.000 0.283 134 R C -1.389 174.613 176.300 -0.497 0.000 1.072 134 R CA 0.031 55.623 56.100 -0.846 0.000 1.048 134 R CB 0.208 30.167 30.300 -0.568 0.000 0.983 134 R HN 0.466 nan 8.270 nan 0.000 0.450 135 L N 5.215 126.081 121.223 -0.596 0.000 2.385 135 L HA 0.317 4.657 4.340 0.000 0.000 0.273 135 L C -0.721 175.911 176.870 -0.397 0.000 0.990 135 L CA -0.179 54.478 54.840 -0.304 0.000 0.821 135 L CB 1.824 43.767 42.059 -0.192 0.000 1.279 135 L HN 0.748 nan 8.230 nan 0.000 0.412 136 Y N 0.093 120.350 120.300 -0.072 0.000 2.449 136 Y HA 0.334 4.884 4.550 0.000 0.000 0.254 136 Y C 0.390 176.278 175.900 -0.019 0.000 1.140 136 Y CA -0.168 57.911 58.100 -0.035 0.000 1.272 136 Y CB 0.699 39.151 38.460 -0.012 0.000 1.114 136 Y HN 0.410 nan 8.280 nan 0.000 0.525 137 E N -0.872 119.383 120.200 0.091 0.000 2.416 137 E HA 0.511 4.861 4.350 0.000 0.000 0.273 137 E C 0.469 177.081 176.600 0.020 0.000 0.935 137 E CA -0.074 56.360 56.400 0.056 0.000 0.784 137 E CB 1.762 31.499 29.700 0.061 0.000 1.301 137 E HN 0.179 nan 8.360 nan 0.000 0.454 138 G N 1.479 110.289 108.800 0.017 0.000 2.641 138 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 138 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 138 G C -0.222 174.679 174.900 0.002 0.000 1.315 138 G CA 0.479 45.585 45.100 0.009 0.000 0.907 138 G HN 0.547 nan 8.290 nan 0.000 0.572 139 E N 0.386 120.588 120.200 0.004 0.000 2.229 139 E HA 0.640 4.990 4.350 0.000 0.000 0.283 139 E C 0.407 177.007 176.600 0.000 0.000 1.030 139 E CA 0.523 56.928 56.400 0.007 0.000 0.836 139 E CB 0.752 30.460 29.700 0.014 0.000 1.068 139 E HN 1.361 nan 8.360 nan 0.000 0.401 140 A N 3.946 126.768 122.820 0.004 0.000 2.386 140 A HA 0.371 4.691 4.320 0.000 0.000 0.308 140 A C 0.317 177.917 177.584 0.028 0.000 1.128 140 A CA -0.574 51.458 52.037 -0.009 0.000 0.789 140 A CB 1.035 20.016 19.000 -0.031 0.000 1.325 140 A HN 0.773 nan 8.150 nan 0.000 0.437 141 D N 0.026 120.422 120.400 -0.006 0.000 2.144 141 D HA -0.050 4.590 4.640 0.000 0.000 0.199 141 D C 0.170 176.551 176.300 0.136 0.000 0.984 141 D CA 1.764 55.773 54.000 0.015 0.000 0.834 141 D CB 0.091 40.709 40.800 -0.303 0.000 0.955 141 D HN 0.483 nan 8.370 nan 0.000 0.465 142 I N 1.779 122.414 120.570 0.108 0.000 2.437 142 I HA 0.118 4.288 4.170 0.000 0.000 0.279 142 I C -0.253 175.947 176.117 0.138 0.000 1.028 142 I CA -0.389 61.005 61.300 0.157 0.000 1.142 142 I CB 1.391 39.478 38.000 0.145 0.000 1.266 142 I HN -0.313 nan 8.210 nan 0.000 0.461 143 M N 7.211 126.893 119.600 0.136 0.000 2.319 143 M HA 0.394 4.874 4.480 0.000 0.000 0.343 143 M C -0.190 176.207 176.300 0.163 0.000 1.364 143 M CA -0.091 55.287 55.300 0.129 0.000 1.292 143 M CB -0.031 32.649 32.600 0.135 0.000 1.432 143 M HN 0.394 nan 8.290 nan 0.000 0.448 144 I N 2.911 123.553 120.570 0.119 0.000 2.395 144 I HA 0.340 4.510 4.170 0.000 0.000 0.289 144 I C 0.494 176.643 176.117 0.053 0.000 1.023 144 I CA -0.081 61.283 61.300 0.107 0.000 1.350 144 I CB 0.916 38.971 38.000 0.092 0.000 1.409 144 I HN 0.701 nan 8.210 nan 0.000 0.507 145 S N 4.851 120.581 115.700 0.050 0.000 2.587 145 S HA 0.638 5.109 4.470 0.000 0.000 0.269 145 S C -1.071 173.475 174.600 -0.090 0.000 1.154 145 S CA -0.955 57.229 58.200 -0.027 0.000 0.824 145 S CB 1.333 64.516 63.200 -0.030 0.000 1.118 145 S HN 0.286 nan 8.310 nan 0.000 0.462 146 F N 0.826 120.811 119.950 0.058 0.000 2.458 146 F HA 0.903 5.430 4.527 0.000 0.000 0.330 146 F C 0.708 176.522 175.800 0.022 0.000 1.082 146 F CA 0.242 58.285 58.000 0.071 0.000 0.995 146 F CB 2.079 41.099 39.000 0.035 0.000 1.170 146 F HN 1.144 nan 8.300 nan 0.000 0.478 147 A N 1.089 124.039 122.820 0.217 0.000 2.597 147 A HA 0.677 4.997 4.320 0.000 0.000 0.292 147 A C -1.705 175.971 177.584 0.154 0.000 1.057 147 A CA -0.653 51.434 52.037 0.083 0.000 0.674 147 A CB 1.235 20.091 19.000 -0.240 0.000 1.278 147 A HN 1.089 nan 8.150 nan 0.000 0.416 148 V N 0.112 120.126 119.914 0.165 0.000 2.715 148 V HA 0.930 5.050 4.120 0.000 0.000 0.310 148 V C 0.759 177.028 176.094 0.292 0.000 1.054 148 V CA -0.271 62.158 62.300 0.217 0.000 0.928 148 V CB 1.349 33.254 31.823 0.136 0.000 1.007 148 V HN 1.481 nan 8.190 nan 0.000 0.437 149 R N 1.443 122.151 120.500 0.347 0.000 3.559 149 R HA -0.290 4.051 4.340 0.000 0.000 0.569 149 R C 0.669 177.189 176.300 0.367 0.000 0.241 149 R CA 2.046 58.337 56.100 0.319 0.000 1.762 149 R CB -1.442 28.977 30.300 0.198 0.000 0.881 149 R HN 1.134 nan 8.270 nan 0.000 0.615 150 E N 2.538 122.879 120.200 0.235 0.000 2.415 150 E HA -0.035 4.315 4.350 0.000 0.000 0.263 150 E C -0.086 176.644 176.600 0.218 0.000 0.995 150 E CA 0.559 57.053 56.400 0.156 0.000 0.915 150 E CB 0.165 29.917 29.700 0.088 0.000 0.951 150 E HN 0.641 nan 8.360 nan 0.000 0.449 151 H N 2.996 122.061 119.070 -0.007 0.000 3.411 151 H HA 0.247 4.803 4.556 0.000 0.000 0.232 151 H C 0.547 175.831 175.328 -0.073 0.000 1.322 151 H CA 0.086 56.120 56.048 -0.023 0.000 1.077 151 H CB 0.059 29.823 29.762 0.003 0.000 2.741 151 H HN 0.744 nan 8.280 nan 0.000 0.596 152 G N 1.809 110.470 108.800 -0.233 0.000 3.102 152 G HA2 -0.301 3.659 3.960 0.000 0.000 0.200 152 G HA3 -0.301 3.659 3.960 0.000 0.000 0.200 152 G C 0.144 174.832 174.900 -0.354 0.000 1.685 152 G CA 0.287 45.242 45.100 -0.240 0.000 1.299 152 G HN 0.663 nan 8.290 nan 0.000 0.576 153 D N 1.122 121.228 120.400 -0.489 0.000 2.348 153 D HA 0.474 5.114 4.640 0.000 0.000 0.272 153 D C 1.342 177.284 176.300 -0.597 0.000 1.237 153 D CA 0.157 53.725 54.000 -0.719 0.000 1.042 153 D CB -0.529 39.812 40.800 -0.764 0.000 1.117 153 D HN 0.438 nan 8.370 nan 0.000 0.548 154 F N -2.976 116.770 119.950 -0.340 0.000 2.797 154 F HA 0.271 4.798 4.527 0.000 0.000 0.302 154 F C -0.137 175.392 175.800 -0.451 0.000 1.130 154 F CA -0.625 57.117 58.000 -0.431 0.000 1.387 154 F CB -0.671 37.976 39.000 -0.588 0.000 1.107 154 F HN -0.010 nan 8.300 nan 0.000 0.577 155 Y N 1.711 122.030 120.300 0.033 0.000 2.488 155 Y HA 0.504 5.054 4.550 0.000 0.000 0.330 155 Y C -2.611 173.260 175.900 -0.048 0.000 1.013 155 Y CA -4.286 53.812 58.100 -0.002 0.000 1.304 155 Y CB 0.711 39.093 38.460 -0.131 0.000 1.098 155 Y HN -0.137 nan 8.280 nan 0.000 0.498 156 P HA 0.178 nan 4.420 nan 0.000 0.274 156 P C -0.650 176.759 177.300 0.181 0.000 1.256 156 P CA -0.137 63.031 63.100 0.114 0.000 0.795 156 P CB 0.834 32.617 31.700 0.138 0.000 1.038 157 F N 0.508 120.652 119.950 0.324 0.000 2.399 157 F HA 0.213 4.741 4.527 0.000 0.000 0.328 157 F C 1.209 177.093 175.800 0.140 0.000 1.084 157 F CA -0.567 57.555 58.000 0.202 0.000 1.053 157 F CB 0.484 39.561 39.000 0.128 0.000 1.209 157 F HN 0.295 nan 8.300 nan 0.000 0.502 158 D N -0.491 120.107 120.400 0.331 0.000 2.427 158 D HA 0.381 5.021 4.640 0.000 0.000 0.224 158 D C 0.964 177.337 176.300 0.122 0.000 1.157 158 D CA 0.209 54.321 54.000 0.187 0.000 0.828 158 D CB -0.143 40.745 40.800 0.146 0.000 0.974 158 D HN 0.751 nan 8.370 nan 0.000 0.498 159 G N 0.773 109.646 108.800 0.121 0.000 2.593 159 G HA2 -0.221 3.739 3.960 0.000 0.000 0.237 159 G HA3 -0.221 3.739 3.960 0.000 0.000 0.237 159 G C -2.526 172.378 174.900 0.007 0.000 1.312 159 G CA -0.803 44.333 45.100 0.060 0.000 0.896 159 G HN 0.282 nan 8.290 nan 0.000 0.574 160 P HA 0.449 nan 4.420 nan 0.000 0.267 160 P C 0.728 178.004 177.300 -0.040 0.000 1.205 160 P CA 2.084 65.156 63.100 -0.047 0.000 0.765 160 P CB 0.643 32.319 31.700 -0.038 0.000 0.828 161 G N 2.354 111.112 108.800 -0.070 0.000 2.829 161 G HA2 -0.232 3.728 3.960 0.000 0.000 0.628 161 G HA3 -0.232 3.728 3.960 0.000 0.000 0.628 161 G C 0.050 174.935 174.900 -0.024 0.000 1.412 161 G CA 0.122 45.193 45.100 -0.048 0.000 0.864 161 G HN 0.767 nan 8.290 nan 0.000 0.544 162 N N -2.862 115.836 118.700 -0.004 0.000 1.339 162 N HA -0.268 4.473 4.740 0.000 0.000 0.161 162 N C 0.498 176.022 175.510 0.024 0.000 0.847 162 N CA 1.859 54.922 53.050 0.022 0.000 1.038 162 N CB -1.037 37.473 38.487 0.039 0.000 1.322 162 N HN 1.592 nan 8.380 nan 0.000 0.494 163 V N 2.990 122.940 119.914 0.060 0.000 2.416 163 V HA -0.022 4.099 4.120 0.000 0.000 0.267 163 V C 1.431 177.532 176.094 0.011 0.000 1.007 163 V CA 0.636 62.990 62.300 0.089 0.000 1.102 163 V CB -0.476 31.463 31.823 0.193 0.000 1.035 163 V HN 0.341 nan 8.190 nan 0.000 0.473 164 L N 3.543 124.757 121.223 -0.016 0.000 2.156 164 L HA 0.214 4.554 4.340 0.000 0.000 0.208 164 L C 1.168 178.015 176.870 -0.038 0.000 1.095 164 L CA 1.456 56.263 54.840 -0.054 0.000 0.770 164 L CB -0.342 41.681 42.059 -0.060 0.000 0.914 164 L HN 0.817 nan 8.230 nan 0.000 0.439 165 A N -1.573 121.235 122.820 -0.022 0.000 2.799 165 A HA 0.606 4.926 4.320 0.000 0.000 0.308 165 A C -1.441 176.139 177.584 -0.006 0.000 1.108 165 A CA -0.397 51.576 52.037 -0.107 0.000 0.600 165 A CB 0.860 19.759 19.000 -0.168 0.000 1.452 165 A HN 0.381 nan 8.150 nan 0.000 0.617 166 H N -2.413 116.692 119.070 0.058 0.000 2.938 166 H HA 0.672 5.228 4.556 0.000 0.000 0.273 166 H C -0.890 174.271 175.328 -0.278 0.000 1.380 166 H CA -0.546 55.451 56.048 -0.084 0.000 1.314 166 H CB 0.642 30.345 29.762 -0.097 0.000 1.880 166 H HN 2.019 nan 8.280 nan 0.000 0.489 167 A N 1.359 124.074 122.820 -0.174 0.000 2.515 167 A HA 0.641 4.961 4.320 0.000 0.000 0.296 167 A C -2.013 175.307 177.584 -0.440 0.000 1.094 167 A CA -0.800 51.075 52.037 -0.271 0.000 0.718 167 A CB 1.670 20.633 19.000 -0.062 0.000 1.307 167 A HN 0.469 nan 8.150 nan 0.000 0.408 168 Y N 0.637 120.889 120.300 -0.080 0.000 2.387 168 Y HA 0.572 5.122 4.550 0.000 0.000 0.330 168 Y C 1.050 176.901 175.900 -0.082 0.000 1.133 168 Y CA 0.213 58.265 58.100 -0.080 0.000 1.152 168 Y CB 1.470 39.894 38.460 -0.062 0.000 1.215 168 Y HN 0.916 nan 8.280 nan 0.000 0.466 169 A N 3.682 126.512 122.820 0.017 0.000 2.429 169 A HA 0.317 4.637 4.320 0.000 0.000 0.242 169 A C -2.477 174.974 177.584 -0.223 0.000 1.088 169 A CA -1.320 50.660 52.037 -0.095 0.000 0.784 169 A CB -0.575 18.339 19.000 -0.142 0.000 1.038 169 A HN 0.524 nan 8.150 nan 0.000 0.501 170 P HA 0.361 nan 4.420 nan 0.000 0.265 170 P C 0.503 177.320 177.300 -0.804 0.000 1.187 170 P CA 1.533 63.959 63.100 -1.122 0.000 0.766 170 P CB 0.575 31.452 31.700 -1.371 0.000 0.820 171 G N 2.447 110.703 108.800 -0.907 0.000 2.345 171 G HA2 0.286 4.246 3.960 0.000 0.000 0.285 171 G HA3 0.286 4.246 3.960 0.000 0.000 0.285 171 G C -3.294 171.524 174.900 -0.136 0.000 1.297 171 G CA -0.720 44.151 45.100 -0.382 0.000 0.875 171 G HN 0.362 nan 8.290 nan 0.000 0.506 172 P HA 0.522 nan 4.420 nan 0.000 0.284 172 P C 1.268 178.571 177.300 0.005 0.000 1.292 172 P CA 1.102 64.219 63.100 0.027 0.000 0.800 172 P CB 0.993 32.697 31.700 0.007 0.000 1.188 173 G N 0.958 109.767 108.800 0.016 0.000 2.702 173 G HA2 -0.398 3.562 3.960 0.000 0.000 0.342 173 G HA3 -0.398 3.562 3.960 0.000 0.000 0.342 173 G C 1.017 175.892 174.900 -0.042 0.000 1.258 173 G CA 0.861 45.950 45.100 -0.017 0.000 0.990 173 G HN 0.546 nan 8.290 nan 0.000 0.548 174 I N 2.930 123.419 120.570 -0.134 0.000 2.423 174 I HA -0.019 4.152 4.170 0.000 0.000 0.254 174 I C 1.378 177.340 176.117 -0.259 0.000 1.151 174 I CA 0.777 61.917 61.300 -0.267 0.000 1.421 174 I CB -0.584 37.104 38.000 -0.521 0.000 1.079 174 I HN 0.452 nan 8.210 nan 0.000 0.431 175 N N 1.048 119.657 118.700 -0.151 0.000 2.454 175 N HA 0.176 4.916 4.740 0.000 0.000 0.254 175 N C 1.105 176.668 175.510 0.088 0.000 1.228 175 N CA 1.034 54.058 53.050 -0.043 0.000 0.900 175 N CB 0.409 38.834 38.487 -0.103 0.000 1.089 175 N HN 0.486 nan 8.380 nan 0.000 0.449 176 G N 1.452 110.351 108.800 0.164 0.000 2.225 176 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 176 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 176 G C -0.227 174.826 174.900 0.255 0.000 0.988 176 G CA -0.088 45.203 45.100 0.318 0.000 0.625 176 G HN 0.587 nan 8.290 nan 0.000 0.527 177 D N 1.031 121.547 120.400 0.193 0.000 2.372 177 D HA 0.604 5.244 4.640 0.000 0.000 0.243 177 D C 0.481 176.756 176.300 -0.042 0.000 1.121 177 D CA 1.128 55.189 54.000 0.101 0.000 0.898 177 D CB 1.328 42.175 40.800 0.078 0.000 1.202 177 D HN 0.889 nan 8.370 nan 0.000 0.428 178 A N 2.278 125.045 122.820 -0.088 0.000 2.332 178 A HA 0.492 4.812 4.320 0.000 0.000 0.300 178 A C -1.096 176.376 177.584 -0.187 0.000 1.153 178 A CA -0.636 51.265 52.037 -0.227 0.000 0.764 178 A CB 0.508 19.386 19.000 -0.203 0.000 1.174 178 A HN 0.684 nan 8.150 nan 0.000 0.467 179 H N 0.972 119.895 119.070 -0.244 0.000 2.495 179 H HA 0.560 5.116 4.556 0.000 0.000 0.348 179 H C -1.521 173.552 175.328 -0.426 0.000 1.113 179 H CA -0.566 55.384 56.048 -0.163 0.000 1.195 179 H CB 1.890 31.805 29.762 0.255 0.000 1.521 179 H HN 0.582 nan 8.280 nan 0.000 0.509 180 F N 1.064 120.950 119.950 -0.106 0.000 2.444 180 F HA 0.096 4.623 4.527 0.000 0.000 0.342 180 F C 0.417 176.058 175.800 -0.264 0.000 1.121 180 F CA -0.967 56.843 58.000 -0.317 0.000 0.997 180 F CB 1.172 39.648 39.000 -0.874 0.000 1.130 180 F HN 0.519 nan 8.300 nan 0.000 0.454 181 D N 2.660 122.761 120.400 -0.498 0.000 2.346 181 D HA -0.057 4.583 4.640 0.000 0.000 0.260 181 D C 0.481 176.863 176.300 0.137 0.000 1.252 181 D CA 0.367 53.912 54.000 -0.759 0.000 0.895 181 D CB 0.439 40.578 40.800 -1.101 0.000 1.097 181 D HN 0.454 nan 8.370 nan 0.000 0.489 182 D N 2.775 123.306 120.400 0.218 0.000 2.346 182 D HA -0.058 4.582 4.640 0.000 0.000 0.248 182 D C 0.145 176.506 176.300 0.103 0.000 1.173 182 D CA 0.071 54.263 54.000 0.319 0.000 0.878 182 D CB 0.324 41.273 40.800 0.249 0.000 0.919 182 D HN 0.391 nan 8.370 nan 0.000 0.513 183 D N -0.143 120.260 120.400 0.005 0.000 2.360 183 D HA 0.004 4.644 4.640 0.000 0.000 0.210 183 D C 0.392 176.610 176.300 -0.136 0.000 1.047 183 D CA 0.244 54.217 54.000 -0.045 0.000 0.854 183 D CB 0.694 41.477 40.800 -0.028 0.000 0.936 183 D HN 0.250 nan 8.370 nan 0.000 0.514 184 E N 0.372 120.423 120.200 -0.249 0.000 2.254 184 E HA 0.263 4.613 4.350 0.000 0.000 0.261 184 E C 0.267 176.523 176.600 -0.574 0.000 1.051 184 E CA -0.476 55.629 56.400 -0.492 0.000 0.902 184 E CB 0.834 30.004 29.700 -0.884 0.000 1.168 184 E HN -0.086 nan 8.360 nan 0.000 0.423 185 Q N 0.867 120.328 119.800 -0.565 0.000 2.430 185 Q HA 0.184 4.524 4.340 0.000 0.000 0.245 185 Q C -0.954 174.757 176.000 -0.481 0.000 1.021 185 Q CA -0.243 55.325 55.803 -0.391 0.000 0.867 185 Q CB 0.421 29.033 28.738 -0.210 0.000 1.210 185 Q HN 0.369 nan 8.270 nan 0.000 0.487 186 W N 2.560 123.827 121.300 -0.056 0.000 2.304 186 W HA 0.212 4.872 4.660 0.001 0.000 0.313 186 W C 0.903 177.399 176.519 -0.040 0.000 1.323 186 W CA -0.152 57.166 57.345 -0.046 0.000 1.223 186 W CB 0.817 30.254 29.460 -0.039 0.000 1.237 186 W HN 0.360 nan 8.180 nan 0.000 0.535 187 T N -0.600 114.058 114.554 0.172 0.000 2.906 187 T HA 0.389 4.740 4.350 0.000 0.000 0.295 187 T C 0.471 175.243 174.700 0.121 0.000 1.075 187 T CA -1.087 61.075 62.100 0.105 0.000 1.005 187 T CB 2.240 71.136 68.868 0.047 0.000 1.136 187 T HN 0.465 nan 8.240 nan 0.000 0.498 188 K N 0.181 120.629 120.400 0.080 0.000 2.243 188 K HA 0.044 4.364 4.320 0.000 0.000 0.201 188 K C 0.522 177.161 176.600 0.065 0.000 1.051 188 K CA 1.210 57.538 56.287 0.068 0.000 0.970 188 K CB 0.039 32.560 32.500 0.034 0.000 0.755 188 K HN 0.812 nan 8.250 nan 0.000 0.465 189 D N -1.722 118.711 120.400 0.055 0.000 2.350 189 D HA 0.020 4.661 4.640 0.000 0.000 0.272 189 D C 0.668 177.006 176.300 0.064 0.000 1.204 189 D CA 0.065 54.094 54.000 0.049 0.000 1.124 189 D CB -0.226 40.592 40.800 0.030 0.000 1.189 189 D HN -0.283 nan 8.370 nan 0.000 0.556 190 T N -1.737 112.846 114.554 0.048 0.000 3.084 190 T HA 0.115 4.465 4.350 0.000 0.000 0.270 190 T C 1.408 176.129 174.700 0.036 0.000 1.008 190 T CA 0.381 62.511 62.100 0.051 0.000 0.900 190 T CB -0.137 68.752 68.868 0.036 0.000 1.084 190 T HN 0.566 nan 8.240 nan 0.000 0.538 191 T N -0.705 113.863 114.554 0.024 0.000 2.962 191 T HA 0.205 4.556 4.350 0.000 0.000 0.270 191 T C 1.313 176.008 174.700 -0.007 0.000 1.088 191 T CA 0.971 63.075 62.100 0.006 0.000 1.127 191 T CB 0.009 68.876 68.868 -0.001 0.000 0.883 191 T HN 0.417 nan 8.240 nan 0.000 0.493 192 G N 0.265 109.061 108.800 -0.006 0.000 3.187 192 G HA2 0.503 4.463 3.960 0.000 0.000 0.175 192 G HA3 0.503 4.463 3.960 0.000 0.000 0.175 192 G C -1.125 173.755 174.900 -0.033 0.000 1.112 192 G CA -0.510 44.556 45.100 -0.056 0.000 0.821 192 G HN 0.206 nan 8.290 nan 0.000 0.636 193 T N 1.938 116.375 114.554 -0.196 0.000 2.729 193 T HA 0.260 4.610 4.350 0.000 0.000 0.296 193 T C 0.288 174.992 174.700 0.006 0.000 0.928 193 T CA -0.337 61.607 62.100 -0.259 0.000 1.045 193 T CB 0.431 68.795 68.868 -0.840 0.000 0.902 193 T HN 0.421 nan 8.240 nan 0.000 0.500 194 N N 4.351 123.172 118.700 0.202 0.000 2.427 194 N HA 0.031 4.771 4.740 0.000 0.000 0.269 194 N C 1.202 176.903 175.510 0.318 0.000 1.235 194 N CA -0.267 52.935 53.050 0.254 0.000 0.934 194 N CB 0.451 39.084 38.487 0.244 0.000 1.121 194 N HN 0.617 nan 8.380 nan 0.000 0.480 195 L N 4.621 126.064 121.223 0.368 0.000 2.012 195 L HA -0.210 4.130 4.340 0.000 0.000 0.210 195 L C 2.004 178.880 176.870 0.011 0.000 1.073 195 L CA 1.485 56.417 54.840 0.154 0.000 0.748 195 L CB -0.366 41.700 42.059 0.012 0.000 0.891 195 L HN 0.615 nan 8.230 nan 0.000 0.431 196 F N 0.178 120.108 119.950 -0.033 0.000 2.095 196 F HA -0.280 4.247 4.527 0.000 0.000 0.298 196 F C 2.097 177.852 175.800 -0.075 0.000 1.104 196 F CA 1.529 59.486 58.000 -0.070 0.000 1.232 196 F CB -0.523 38.433 39.000 -0.074 0.000 0.987 196 F HN -0.042 nan 8.300 nan 0.000 0.475 197 L N 0.172 121.119 121.223 -0.459 0.000 2.012 197 L HA -0.200 4.140 4.340 0.000 0.000 0.210 197 L C 2.502 179.219 176.870 -0.256 0.000 1.073 197 L CA 1.602 56.106 54.840 -0.560 0.000 0.748 197 L CB -1.215 40.757 42.059 -0.145 0.000 0.891 197 L HN 0.121 nan 8.230 nan 0.000 0.431 198 V N -0.850 119.052 119.914 -0.020 0.000 2.379 198 V HA -0.212 3.909 4.120 0.000 0.000 0.245 198 V C 2.660 178.880 176.094 0.210 0.000 1.044 198 V CA 1.332 63.711 62.300 0.132 0.000 1.036 198 V CB -1.156 30.819 31.823 0.253 0.000 0.664 198 V HN 0.499 nan 8.190 nan 0.000 0.453 199 A N 0.348 123.251 122.820 0.139 0.000 1.908 199 A HA -0.188 4.132 4.320 0.000 0.000 0.218 199 A C 2.445 180.099 177.584 0.116 0.000 1.181 199 A CA 2.324 54.492 52.037 0.218 0.000 0.627 199 A CB -0.875 18.135 19.000 0.017 0.000 0.818 199 A HN 0.577 nan 8.150 nan 0.000 0.445 200 A N -1.103 121.686 122.820 -0.051 0.000 1.908 200 A HA -0.204 4.116 4.320 0.000 0.000 0.218 200 A C 2.040 179.782 177.584 0.265 0.000 1.181 200 A CA 2.234 54.284 52.037 0.021 0.000 0.627 200 A CB -0.899 17.878 19.000 -0.372 0.000 0.818 200 A HN 0.764 nan 8.150 nan 0.000 0.445 201 H N -0.042 119.066 119.070 0.064 0.000 2.321 201 H HA -0.094 4.463 4.556 0.000 0.000 0.300 201 H C 1.973 177.335 175.328 0.058 0.000 1.087 201 H CA 1.971 58.077 56.048 0.097 0.000 1.319 201 H CB 0.052 29.864 29.762 0.084 0.000 1.379 201 H HN 0.396 nan 8.280 nan 0.000 0.501 202 E N 0.267 120.531 120.200 0.105 0.000 2.077 202 E HA -0.125 4.226 4.350 0.000 0.000 0.193 202 E C 2.432 179.030 176.600 -0.004 0.000 0.989 202 E CA 0.653 57.076 56.400 0.038 0.000 0.800 202 E CB -0.185 29.485 29.700 -0.050 0.000 0.746 202 E HN 0.511 nan 8.360 nan 0.000 0.452 203 I N 0.896 121.486 120.570 0.033 0.000 2.361 203 I HA -0.139 4.031 4.170 0.000 0.000 0.251 203 I C 2.358 178.348 176.117 -0.211 0.000 1.133 203 I CA 1.272 62.560 61.300 -0.019 0.000 1.413 203 I CB -1.669 36.367 38.000 0.060 0.000 1.073 203 I HN 0.078 nan 8.210 nan 0.000 0.424 204 G N 0.105 108.747 108.800 -0.263 0.000 2.450 204 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 204 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 204 G C 1.562 176.210 174.900 -0.421 0.000 1.130 204 G CA 0.681 45.419 45.100 -0.602 0.000 0.760 204 G HN 0.393 nan 8.290 nan 0.000 0.557 205 H N 0.569 119.523 119.070 -0.194 0.000 2.372 205 H HA 0.074 4.630 4.556 0.000 0.000 0.301 205 H C 2.965 178.247 175.328 -0.075 0.000 1.065 205 H CA 1.220 57.186 56.048 -0.136 0.000 1.364 205 H CB -0.347 29.326 29.762 -0.147 0.000 1.406 205 H HN 0.282 nan 8.280 nan 0.000 0.521 206 S N 0.742 116.502 115.700 0.100 0.000 2.440 206 S HA -0.058 4.412 4.470 0.000 0.000 0.238 206 S C 2.212 176.999 174.600 0.312 0.000 1.010 206 S CA 0.649 58.958 58.200 0.181 0.000 0.972 206 S CB -0.107 63.209 63.200 0.193 0.000 0.774 206 S HN 0.280 nan 8.310 nan 0.000 0.501 207 L N -0.217 121.111 121.223 0.175 0.000 2.477 207 L HA 0.271 4.612 4.340 0.000 0.000 0.220 207 L C 1.671 178.657 176.870 0.192 0.000 1.106 207 L CA 0.537 55.543 54.840 0.278 0.000 0.851 207 L CB -0.076 41.982 42.059 -0.001 0.000 0.994 207 L HN 0.498 nan 8.230 nan 0.000 0.462 208 G N 0.143 108.964 108.800 0.035 0.000 2.164 208 G HA2 -0.143 3.817 3.960 0.000 0.000 0.154 208 G HA3 -0.143 3.817 3.960 0.000 0.000 0.154 208 G C -0.136 174.762 174.900 -0.002 0.000 1.014 208 G CA -0.664 44.430 45.100 -0.011 0.000 0.683 208 G HN 0.075 nan 8.290 nan 0.000 0.500 209 L N 0.687 121.901 121.223 -0.014 0.000 2.322 209 L HA 0.763 5.103 4.340 0.000 0.000 0.279 209 L C 0.576 177.552 176.870 0.178 0.000 1.036 209 L CA -1.135 53.714 54.840 0.016 0.000 0.807 209 L CB 1.112 43.108 42.059 -0.105 0.000 1.226 209 L HN 0.063 nan 8.230 nan 0.000 0.433 210 F N 1.272 121.224 119.950 0.003 0.000 2.456 210 F HA 0.390 4.917 4.527 0.000 0.000 0.364 210 F C 0.589 176.431 175.800 0.070 0.000 1.092 210 F CA -1.093 56.916 58.000 0.014 0.000 1.125 210 F CB 0.604 39.585 39.000 -0.030 0.000 1.543 210 F HN 0.345 nan 8.300 nan 0.000 0.504 211 H N -0.035 118.745 119.070 -0.483 0.000 2.652 211 H HA 0.330 4.886 4.556 0.000 0.000 0.349 211 H C -0.160 175.075 175.328 -0.155 0.000 1.099 211 H CA -0.224 55.620 56.048 -0.341 0.000 1.417 211 H CB 1.078 30.500 29.762 -0.567 0.000 1.457 211 H HN 0.391 nan 8.280 nan 0.000 0.568 212 S N 1.332 117.096 115.700 0.106 0.000 2.713 212 S HA 0.466 4.936 4.470 0.000 0.000 0.283 212 S C 1.051 175.714 174.600 0.106 0.000 1.161 212 S CA -0.141 58.135 58.200 0.127 0.000 0.999 212 S CB 1.279 64.599 63.200 0.199 0.000 1.039 212 S HN 0.746 nan 8.310 nan 0.000 0.548 213 A N 2.203 125.109 122.820 0.143 0.000 2.044 213 A HA 0.292 4.612 4.320 0.000 0.000 0.213 213 A C 0.639 178.381 177.584 0.263 0.000 1.169 213 A CA 0.057 52.191 52.037 0.162 0.000 0.724 213 A CB -0.897 18.168 19.000 0.109 0.000 0.840 213 A HN 0.834 nan 8.150 nan 0.000 0.463 214 N N 1.248 120.084 118.700 0.227 0.000 2.440 214 N HA 0.135 4.875 4.740 0.000 0.000 0.265 214 N C 1.378 176.972 175.510 0.140 0.000 1.239 214 N CA 0.686 53.835 53.050 0.165 0.000 0.909 214 N CB 0.916 39.482 38.487 0.131 0.000 1.066 214 N HN 0.441 nan 8.380 nan 0.000 0.474 215 T N -0.209 114.291 114.554 -0.091 0.000 2.720 215 T HA -0.235 4.116 4.350 0.000 0.000 0.268 215 T C 0.867 175.312 174.700 -0.424 0.000 1.037 215 T CA 1.159 62.930 62.100 -0.548 0.000 1.144 215 T CB -0.238 68.407 68.868 -0.371 0.000 0.864 215 T HN 0.591 nan 8.240 nan 0.000 0.444 216 E N 1.821 121.938 120.200 -0.139 0.000 2.336 216 E HA 0.650 5.000 4.350 0.000 0.000 0.214 216 E C 0.049 176.694 176.600 0.075 0.000 1.144 216 E CA -0.475 55.913 56.400 -0.020 0.000 1.294 216 E CB -0.418 29.268 29.700 -0.024 0.000 1.263 216 E HN 0.666 nan 8.360 nan 0.000 0.439 217 A N 0.863 123.761 122.820 0.130 0.000 2.306 217 A HA 0.439 4.760 4.320 0.000 0.000 0.330 217 A C 0.645 178.391 177.584 0.270 0.000 1.146 217 A CA -0.781 51.378 52.037 0.203 0.000 0.827 217 A CB 0.826 19.971 19.000 0.243 0.000 1.178 217 A HN 0.360 nan 8.150 nan 0.000 0.490 218 L N 0.732 122.129 121.223 0.290 0.000 2.109 218 L HA 0.008 4.349 4.340 0.000 0.000 0.207 218 L C 0.918 178.050 176.870 0.437 0.000 1.086 218 L CA 1.628 56.671 54.840 0.339 0.000 0.760 218 L CB -0.368 41.911 42.059 0.367 0.000 0.910 218 L HN 0.662 nan 8.230 nan 0.000 0.437 219 M N -0.350 119.507 119.600 0.428 0.000 2.608 219 M HA 0.039 4.520 4.480 0.000 0.000 0.224 219 M C -0.282 176.279 176.300 0.436 0.000 1.204 219 M CA -0.425 55.141 55.300 0.443 0.000 0.984 219 M CB -1.562 31.179 32.600 0.236 0.000 1.691 219 M HN 0.037 nan 8.290 nan 0.000 0.469 220 Y N 3.437 123.867 120.300 0.217 0.000 2.411 220 Y HA 0.122 4.672 4.550 0.000 0.000 0.333 220 Y C -1.218 174.630 175.900 -0.087 0.000 1.186 220 Y CA -1.286 56.854 58.100 0.068 0.000 1.381 220 Y CB 0.660 39.161 38.460 0.068 0.000 1.273 220 Y HN 0.121 nan 8.280 nan 0.000 0.546 221 P HA -0.208 nan 4.420 nan 0.000 0.215 221 P C 0.022 177.062 177.300 -0.433 0.000 1.153 221 P CA 1.095 63.577 63.100 -1.031 0.000 0.853 221 P CB 0.253 31.328 31.700 -1.042 0.000 0.788 222 L N -0.227 120.891 121.223 -0.175 0.000 2.305 222 L HA 0.302 4.642 4.340 0.000 0.000 0.281 222 L C -0.200 176.776 176.870 0.177 0.000 1.085 222 L CA -1.133 53.766 54.840 0.098 0.000 0.813 222 L CB 0.161 42.355 42.059 0.225 0.000 1.157 222 L HN -0.136 nan 8.230 nan 0.000 0.436 223 Y N 5.189 125.481 120.300 -0.013 0.000 2.335 223 Y HA 0.517 5.067 4.550 0.000 0.000 0.331 223 Y C -0.576 175.336 175.900 0.019 0.000 1.094 223 Y CA -0.072 57.979 58.100 -0.082 0.000 1.253 223 Y CB 0.274 38.673 38.460 -0.101 0.000 1.203 223 Y HN 0.878 nan 8.280 nan 0.000 0.508 224 H N 1.759 120.303 119.070 -0.877 0.000 3.012 224 H HA 0.664 5.220 4.556 0.000 0.000 0.367 224 H C -0.805 174.067 175.328 -0.761 0.000 1.211 224 H CA -0.586 55.009 56.048 -0.755 0.000 1.139 224 H CB 0.860 30.425 29.762 -0.329 0.000 1.838 224 H HN 0.569 nan 8.280 nan 0.000 0.550 225 S N 1.392 116.857 115.700 -0.392 0.000 2.521 225 S HA 0.722 5.192 4.470 0.000 0.000 0.278 225 S C -0.470 174.137 174.600 0.013 0.000 1.140 225 S CA -0.334 57.742 58.200 -0.207 0.000 1.028 225 S CB 0.488 63.635 63.200 -0.089 0.000 1.203 225 S HN 0.846 nan 8.310 nan 0.000 0.491 226 L N -2.516 118.728 121.223 0.035 0.000 2.540 226 L HA 0.607 4.947 4.340 0.000 0.000 0.256 226 L C 0.916 177.819 176.870 0.056 0.000 1.001 226 L CA -0.321 54.565 54.840 0.077 0.000 0.843 226 L CB -0.042 42.096 42.059 0.132 0.000 1.436 226 L HN 0.859 nan 8.230 nan 0.000 0.410 227 T N -3.165 111.417 114.554 0.047 0.000 2.732 227 T HA -0.037 4.313 4.350 0.000 0.000 0.261 227 T C 0.475 175.201 174.700 0.042 0.000 1.040 227 T CA 1.504 63.624 62.100 0.034 0.000 1.145 227 T CB -0.339 68.541 68.868 0.021 0.000 0.866 227 T HN 0.705 nan 8.240 nan 0.000 0.427 228 D N 1.009 121.441 120.400 0.054 0.000 2.467 228 D HA 0.236 4.877 4.640 0.000 0.000 0.220 228 D C 1.146 177.499 176.300 0.088 0.000 1.103 228 D CA -0.609 53.424 54.000 0.055 0.000 0.886 228 D CB 0.227 41.053 40.800 0.043 0.000 1.025 228 D HN -0.023 nan 8.370 nan 0.000 0.514 229 L N 2.757 124.031 121.223 0.085 0.000 2.189 229 L HA -0.140 4.200 4.340 0.000 0.000 0.214 229 L C 1.854 178.798 176.870 0.124 0.000 1.097 229 L CA 1.464 56.374 54.840 0.117 0.000 0.764 229 L CB -0.970 41.138 42.059 0.081 0.000 0.900 229 L HN 0.473 nan 8.230 nan 0.000 0.436 230 T N -0.738 113.859 114.554 0.072 0.000 3.023 230 T HA -0.094 4.256 4.350 0.000 0.000 0.266 230 T C 1.770 176.515 174.700 0.075 0.000 1.093 230 T CA 0.584 62.714 62.100 0.050 0.000 1.129 230 T CB -0.035 68.841 68.868 0.013 0.000 0.899 230 T HN 0.476 nan 8.240 nan 0.000 0.491 231 R N 0.378 120.932 120.500 0.090 0.000 2.307 231 R HA 0.111 4.451 4.340 0.000 0.000 0.199 231 R C 0.590 176.945 176.300 0.091 0.000 1.000 231 R CA -0.076 56.065 56.100 0.069 0.000 1.023 231 R CB -0.642 29.689 30.300 0.052 0.000 0.908 231 R HN 0.295 nan 8.270 nan 0.000 0.473 232 F N 2.378 122.359 119.950 0.052 0.000 2.529 232 F HA 0.335 4.862 4.527 0.000 0.000 0.365 232 F C 0.279 176.113 175.800 0.057 0.000 1.102 232 F CA 0.337 58.384 58.000 0.078 0.000 1.271 232 F CB 0.489 39.593 39.000 0.174 0.000 1.120 232 F HN 0.218 nan 8.300 nan 0.000 0.579 233 R N 5.608 125.437 120.500 -1.118 0.000 2.668 233 R HA 0.542 4.882 4.340 0.000 0.000 0.272 233 R C -1.640 174.032 176.300 -1.047 0.000 1.019 233 R CA -0.868 54.727 56.100 -0.842 0.000 0.894 233 R CB 0.621 30.700 30.300 -0.369 0.000 1.228 233 R HN 0.918 nan 8.270 nan 0.000 0.460 234 L N 2.424 123.254 121.223 -0.654 0.000 2.584 234 L HA 0.129 4.469 4.340 0.000 0.000 0.272 234 L C 1.124 177.844 176.870 -0.251 0.000 1.195 234 L CA 0.211 54.800 54.840 -0.419 0.000 0.920 234 L CB 1.251 43.117 42.059 -0.321 0.000 1.173 234 L HN 0.909 nan 8.230 nan 0.000 0.489 235 S N 2.761 118.375 115.700 -0.143 0.000 2.572 235 S HA -0.017 4.453 4.470 0.000 0.000 0.279 235 S C 1.114 175.713 174.600 -0.001 0.000 1.341 235 S CA -0.542 57.627 58.200 -0.050 0.000 1.043 235 S CB 1.098 64.314 63.200 0.027 0.000 0.887 235 S HN 0.642 nan 8.310 nan 0.000 0.516 236 Q N 2.379 122.181 119.800 0.004 0.000 2.133 236 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 236 Q C 1.633 177.671 176.000 0.064 0.000 0.991 236 Q CA 2.514 58.333 55.803 0.027 0.000 0.867 236 Q CB -0.810 27.942 28.738 0.022 0.000 0.911 236 Q HN 0.959 nan 8.270 nan 0.000 0.417 237 D N 0.305 120.753 120.400 0.080 0.000 2.104 237 D HA -0.163 4.478 4.640 0.000 0.000 0.194 237 D C 1.258 177.649 176.300 0.152 0.000 0.994 237 D CA 1.480 55.546 54.000 0.110 0.000 0.830 237 D CB 0.053 40.926 40.800 0.122 0.000 0.959 237 D HN 0.206 nan 8.370 nan 0.000 0.452 238 D N 0.111 120.620 120.400 0.181 0.000 2.149 238 D HA -0.146 4.494 4.640 0.000 0.000 0.198 238 D C 2.189 178.678 176.300 0.316 0.000 0.990 238 D CA 0.600 54.778 54.000 0.295 0.000 0.839 238 D CB -0.005 40.968 40.800 0.288 0.000 0.948 238 D HN 0.361 nan 8.370 nan 0.000 0.460 239 I N 1.914 122.599 120.570 0.191 0.000 2.142 239 I HA -0.224 3.947 4.170 0.000 0.000 0.240 239 I C 2.040 178.261 176.117 0.175 0.000 1.078 239 I CA 1.014 62.419 61.300 0.174 0.000 1.343 239 I CB -1.152 36.905 38.000 0.095 0.000 1.046 239 I HN 0.007 nan 8.210 nan 0.000 0.405 240 N N 1.303 120.085 118.700 0.136 0.000 2.104 240 N HA -0.135 4.605 4.740 0.000 0.000 0.190 240 N C 1.963 177.547 175.510 0.124 0.000 1.024 240 N CA 1.676 54.794 53.050 0.113 0.000 0.853 240 N CB -0.604 37.937 38.487 0.090 0.000 1.008 240 N HN 0.457 nan 8.380 nan 0.000 0.424 241 G N 1.581 110.472 108.800 0.151 0.000 2.484 241 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 241 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 241 G C 1.541 176.525 174.900 0.140 0.000 1.219 241 G CA 0.388 45.570 45.100 0.137 0.000 0.791 241 G HN 0.244 nan 8.290 nan 0.000 0.550 242 I N 0.780 121.480 120.570 0.217 0.000 2.423 242 I HA -0.130 4.041 4.170 0.000 0.000 0.254 242 I C 2.675 178.950 176.117 0.263 0.000 1.151 242 I CA 1.281 62.725 61.300 0.241 0.000 1.421 242 I CB -0.151 38.079 38.000 0.384 0.000 1.079 242 I HN 0.271 nan 8.210 nan 0.000 0.431 243 Q N -0.754 119.169 119.800 0.206 0.000 2.269 243 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 243 Q C 2.259 178.315 176.000 0.093 0.000 0.946 243 Q CA 1.262 57.164 55.803 0.165 0.000 0.877 243 Q CB -0.078 28.743 28.738 0.138 0.000 0.963 243 Q HN 0.671 nan 8.270 nan 0.000 0.472 244 S N 0.202 115.939 115.700 0.062 0.000 2.447 244 S HA -0.072 4.398 4.470 0.000 0.000 0.233 244 S C 1.781 176.346 174.600 -0.059 0.000 1.006 244 S CA 0.732 58.939 58.200 0.012 0.000 0.957 244 S CB -0.167 63.042 63.200 0.015 0.000 0.773 244 S HN 0.257 nan 8.310 nan 0.000 0.507 245 L N -1.683 119.470 121.223 -0.117 0.000 2.221 245 L HA 0.257 4.597 4.340 0.000 0.000 0.202 245 L C 1.814 178.337 176.870 -0.579 0.000 1.074 245 L CA 0.796 55.397 54.840 -0.398 0.000 0.795 245 L CB -0.233 41.490 42.059 -0.561 0.000 0.960 245 L HN 0.258 nan 8.230 nan 0.000 0.458 246 Y N -0.434 119.900 120.300 0.056 0.000 2.426 246 Y HA 0.483 5.033 4.550 0.000 0.000 0.249 246 Y C 1.280 177.212 175.900 0.054 0.000 1.103 246 Y CA 0.053 58.188 58.100 0.058 0.000 1.256 246 Y CB 0.339 38.839 38.460 0.067 0.000 1.208 246 Y HN 0.138 nan 8.280 nan 0.000 0.519 247 G N 1.428 110.325 108.800 0.162 0.000 2.796 247 G HA2 -0.173 3.787 3.960 0.000 0.000 0.571 247 G HA3 -0.173 3.787 3.960 0.000 0.000 0.571 247 G C -2.955 172.026 174.900 0.135 0.000 1.370 247 G CA -0.910 44.262 45.100 0.120 0.000 0.856 247 G HN -0.000 nan 8.290 nan 0.000 0.538 248 P HA 0.386 nan 4.420 nan 0.000 0.279 248 P C -2.145 175.205 177.300 0.083 0.000 1.252 248 P CA -1.099 62.057 63.100 0.093 0.000 0.811 248 P CB 0.993 32.736 31.700 0.072 0.000 1.035 249 P HA 0.000 nan 4.420 nan 0.000 0.216 249 P CA 0.000 63.137 63.100 0.062 0.000 0.800 249 P CB 0.000 31.737 31.700 0.062 0.000 0.726