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 1svp_1_A DATA FIRST_RESID 107 DATA SEQUENCE ALKLEADRLF DVKNEDGDVI GHALAMEGKV MKPLHVKGTI DHPVLSKLKF DATA SEQUENCE TKSSAYDMEF AQLPVNMRSE AFTYTSEHPE GFYNWHHGAV QYSGGRFTIP DATA SEQUENCE RGVGGRGDAG RPIMDNSGRV VAIVLGGADE GTRTALSVVT WNSKGKTIKT DATA SEQUENCE TPEGTEEWSA 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 107 A HA 0.000 nan 4.320 nan 0.000 0.244 107 A C 0.000 177.585 177.584 0.001 0.000 1.274 107 A CA 0.000 52.038 52.037 0.001 0.000 0.836 107 A CB 0.000 19.001 19.000 0.001 0.000 0.831 108 L N -2.624 118.599 121.223 0.001 0.000 2.401 108 L HA 0.553 nan 4.340 nan 0.000 0.266 108 L C -0.895 175.975 176.870 -0.001 0.000 0.991 108 L CA -0.281 54.559 54.840 0.001 0.000 0.818 108 L CB 1.343 43.403 42.059 0.000 0.000 1.321 108 L HN -0.035 8.195 8.230 0.000 0.000 0.413 109 K N 3.603 124.002 120.400 -0.001 0.000 2.148 109 K HA 0.309 nan 4.320 nan 0.000 0.239 109 K C -1.259 175.338 176.600 -0.005 0.000 1.018 109 K CA -0.511 55.774 56.287 -0.003 0.000 0.923 109 K CB 0.775 33.273 32.500 -0.004 0.000 1.117 109 K HN 0.299 8.549 8.250 0.001 0.000 0.477 110 L N 1.023 122.240 121.223 -0.009 0.000 2.752 110 L HA 0.124 nan 4.340 nan 0.000 0.257 110 L C -1.473 175.386 176.870 -0.020 0.000 0.968 110 L CA -0.242 54.591 54.840 -0.012 0.000 0.953 110 L CB 1.354 43.408 42.059 -0.008 0.000 1.286 110 L HN 0.081 8.305 8.230 -0.011 0.000 0.443 111 E N 3.007 123.189 120.200 -0.030 0.000 2.331 111 E HA 0.161 nan 4.350 nan 0.000 0.272 111 E C -0.724 175.840 176.600 -0.059 0.000 1.036 111 E CA -0.390 55.979 56.400 -0.051 0.000 0.864 111 E CB 0.921 30.575 29.700 -0.076 0.000 1.035 111 E HN 0.041 8.384 8.360 -0.027 0.000 0.408 112 A N 4.407 127.193 122.820 -0.058 0.000 2.310 112 A HA -0.045 nan 4.320 nan 0.000 0.260 112 A C -0.606 176.906 177.584 -0.121 0.000 1.112 112 A CA -0.692 51.313 52.037 -0.053 0.000 0.804 112 A CB 0.483 19.478 19.000 -0.009 0.000 1.081 112 A HN 0.166 8.284 8.150 -0.053 0.000 0.499 113 D N -1.182 119.125 120.400 -0.154 0.000 2.390 113 D HA 0.008 nan 4.640 nan 0.000 0.249 113 D C -0.317 175.681 176.300 -0.504 0.000 1.144 113 D CA 1.008 54.807 54.000 -0.335 0.000 0.880 113 D CB 0.622 41.171 40.800 -0.419 0.000 1.182 113 D HN -0.101 8.217 8.370 -0.087 0.000 0.451 114 R N 0.797 120.992 120.500 -0.509 0.000 2.437 114 R HA 0.137 nan 4.340 nan 0.000 0.257 114 R C -1.336 174.802 176.300 -0.271 0.000 0.927 114 R CA 0.219 56.075 56.100 -0.408 0.000 1.078 114 R CB 0.984 30.835 30.300 -0.748 0.000 1.161 114 R HN 0.315 8.335 8.270 -0.417 0.000 0.529 115 L N -1.749 119.163 121.223 -0.518 0.000 2.386 115 L HA 0.496 nan 4.340 nan 0.000 0.271 115 L C -1.732 174.802 176.870 -0.561 0.000 0.993 115 L CA -0.812 53.899 54.840 -0.214 0.000 0.819 115 L CB 2.594 44.630 42.059 -0.038 0.000 1.294 115 L HN -0.627 7.141 8.230 -0.668 0.062 0.414 116 F N 4.255 124.290 119.950 0.141 0.000 2.576 116 F HA 0.253 nan 4.527 nan 0.000 0.313 116 F C -1.154 174.718 175.800 0.121 0.000 1.078 116 F CA -1.546 56.526 58.000 0.120 0.000 0.921 116 F CB 3.722 42.775 39.000 0.089 0.000 1.232 116 F HN 0.766 9.291 8.300 0.375 0.000 0.459 117 D N 1.836 122.374 120.400 0.230 0.000 2.372 117 D HA 0.268 nan 4.640 nan 0.000 0.243 117 D C -1.012 175.294 176.300 0.010 0.000 1.121 117 D CA 1.037 55.057 54.000 0.033 0.000 0.898 117 D CB 0.852 41.662 40.800 0.015 0.000 1.202 117 D HN 0.221 8.738 8.370 0.245 0.000 0.428 118 V N 2.070 121.920 119.914 -0.107 0.000 2.357 118 V HA 0.429 nan 4.120 nan 0.000 0.284 118 V C -1.180 174.862 176.094 -0.086 0.000 1.018 118 V CA -1.200 61.053 62.300 -0.078 0.000 0.841 118 V CB 1.052 32.815 31.823 -0.099 0.000 0.991 118 V HN 0.421 8.462 8.190 -0.248 0.000 0.437 119 K N 6.824 127.195 120.400 -0.049 0.000 2.156 119 K HA 0.697 nan 4.320 nan 0.000 0.254 119 K C -0.978 175.603 176.600 -0.033 0.000 0.950 119 K CA -1.503 54.761 56.287 -0.038 0.000 0.849 119 K CB 2.552 35.040 32.500 -0.019 0.000 1.100 119 K HN 0.782 8.909 8.250 -0.035 0.102 0.434 120 N N 3.064 121.749 118.700 -0.025 0.000 2.366 120 N HA -0.001 nan 4.740 nan 0.000 0.277 120 N C 1.378 176.880 175.510 -0.013 0.000 1.275 120 N CA -1.272 51.768 53.050 -0.018 0.000 0.964 120 N CB 0.308 38.789 38.487 -0.010 0.000 1.167 120 N HN 0.631 8.996 8.380 -0.025 0.000 0.568 121 E N -1.028 119.167 120.200 -0.009 0.000 2.268 121 E HA -0.283 nan 4.350 nan 0.000 0.195 121 E C -0.087 176.510 176.600 -0.005 0.000 0.995 121 E CA 3.177 59.573 56.400 -0.007 0.000 0.836 121 E CB -0.836 28.861 29.700 -0.005 0.000 0.763 121 E HN 0.346 8.702 8.360 -0.008 0.000 0.491 122 D N -4.148 116.250 120.400 -0.004 0.000 2.328 122 D HA -0.011 nan 4.640 nan 0.000 0.226 122 D C 0.394 176.692 176.300 -0.003 0.000 1.066 122 D CA -0.359 53.640 54.000 -0.003 0.000 0.861 122 D CB 0.067 40.866 40.800 -0.001 0.000 0.912 122 D HN -0.462 8.000 8.370 -0.005 -0.094 0.521 123 G N -1.877 106.920 108.800 -0.005 0.000 2.205 123 G HA2 -0.474 nan 3.960 nan 0.000 0.261 123 G HA3 -0.474 nan 3.960 nan 0.000 0.261 123 G C -0.121 174.774 174.900 -0.008 0.000 0.980 123 G CA 0.134 45.231 45.100 -0.005 0.000 0.632 123 G HN -0.315 7.785 8.290 -0.007 0.186 0.533 124 D N 1.881 122.275 120.400 -0.009 0.000 2.382 124 D HA -0.007 nan 4.640 nan 0.000 0.245 124 D C -0.479 175.805 176.300 -0.025 0.000 1.120 124 D CA 0.221 54.214 54.000 -0.012 0.000 0.890 124 D CB 1.345 42.141 40.800 -0.007 0.000 1.201 124 D HN -0.119 8.422 8.370 -0.008 -0.175 0.433 125 V N 2.607 122.501 119.914 -0.034 0.000 2.415 125 V HA 0.107 nan 4.120 nan 0.000 0.267 125 V C 0.050 176.099 176.094 -0.075 0.000 1.042 125 V CA 1.009 63.263 62.300 -0.076 0.000 1.000 125 V CB -0.662 31.109 31.823 -0.086 0.000 1.015 125 V HN 0.246 8.423 8.190 -0.022 0.000 0.478 126 I N 1.153 121.671 120.570 -0.088 0.000 4.025 126 I HA 0.554 nan 4.170 nan 0.000 0.336 126 I C -0.925 175.156 176.117 -0.060 0.000 1.390 126 I CA -1.337 59.937 61.300 -0.043 0.000 1.099 126 I CB 0.619 38.607 38.000 -0.019 0.000 1.049 126 I HN 0.465 8.614 8.210 -0.103 0.000 0.394 127 G N -1.289 107.394 108.800 -0.195 0.000 2.315 127 G HA2 0.081 nan 3.960 nan 0.000 0.294 127 G HA3 0.081 nan 3.960 nan 0.000 0.294 127 G C -3.093 171.506 174.900 -0.503 0.000 1.300 127 G CA 0.401 45.389 45.100 -0.188 0.000 0.843 127 G HN -0.921 7.133 8.290 -0.296 0.058 0.527 128 H N -1.653 117.453 119.070 0.061 0.000 2.895 128 H HA 0.629 nan 4.556 nan 0.000 0.373 128 H C -1.619 173.780 175.328 0.119 0.000 1.174 128 H CA -1.608 54.493 56.048 0.089 0.000 1.144 128 H CB 4.177 33.987 29.762 0.082 0.000 1.793 128 H HN 0.125 8.475 8.280 0.117 0.000 0.551 129 A N 0.472 123.470 122.820 0.298 0.000 2.356 129 A HA 0.643 nan 4.320 nan 0.000 0.323 129 A C -2.560 175.263 177.584 0.398 0.000 1.119 129 A CA -1.924 50.290 52.037 0.294 0.000 0.790 129 A CB 3.497 22.646 19.000 0.249 0.000 1.273 129 A HN 0.948 9.304 8.150 0.343 0.000 0.452 130 L N 0.179 121.620 121.223 0.363 0.000 2.408 130 L HA 0.751 nan 4.340 nan 0.000 0.268 130 L C -2.596 174.482 176.870 0.347 0.000 0.986 130 L CA -1.206 53.861 54.840 0.378 0.000 0.820 130 L CB 4.827 47.078 42.059 0.320 0.000 1.303 130 L HN 0.551 8.971 8.230 0.317 0.000 0.411 131 A N 6.150 129.184 122.820 0.357 0.000 2.260 131 A HA 0.813 nan 4.320 nan 0.000 0.312 131 A C -2.410 175.300 177.584 0.209 0.000 1.321 131 A CA -1.181 50.996 52.037 0.234 0.000 0.928 131 A CB 0.562 19.693 19.000 0.219 0.000 1.158 131 A HN 0.954 9.330 8.150 0.376 0.000 0.542 132 M N 4.716 124.409 119.600 0.155 0.000 2.365 132 M HA 0.243 nan 4.480 nan 0.000 0.287 132 M C -1.305 175.002 176.300 0.012 0.000 1.154 132 M CA 0.066 55.452 55.300 0.143 0.000 0.941 132 M CB 4.274 36.982 32.600 0.180 0.000 1.704 132 M HN 0.797 9.157 8.290 0.117 0.000 0.479 133 E N 4.586 124.785 120.200 -0.001 0.000 2.269 133 E HA -0.449 nan 4.350 nan 0.000 0.223 133 E C -0.116 176.441 176.600 -0.071 0.000 1.244 133 E CA 1.601 57.960 56.400 -0.068 0.000 0.713 133 E CB -2.167 27.427 29.700 -0.178 0.000 1.178 133 E HN 0.787 9.180 8.360 0.056 0.000 0.370 134 G N -5.849 102.932 108.800 -0.033 0.000 2.176 134 G HA2 -0.496 nan 3.960 nan 0.000 0.253 134 G HA3 -0.496 nan 3.960 nan 0.000 0.253 134 G C -1.681 173.205 174.900 -0.023 0.000 0.979 134 G CA 0.256 45.338 45.100 -0.030 0.000 0.641 134 G HN 0.579 8.861 8.290 -0.012 0.000 0.530 135 K N -3.518 116.875 120.400 -0.012 0.000 2.509 135 K HA 0.884 nan 4.320 nan 0.000 0.266 135 K C -1.722 174.911 176.600 0.055 0.000 0.987 135 K CA -2.267 54.028 56.287 0.014 0.000 0.868 135 K CB 3.271 35.804 32.500 0.055 0.000 1.421 135 K HN -0.355 7.718 8.250 -0.019 0.166 0.444 136 V N -1.351 118.595 119.914 0.055 0.000 2.509 136 V HA 0.724 nan 4.120 nan 0.000 0.284 136 V C -0.934 175.327 176.094 0.278 0.000 1.047 136 V CA -0.886 61.495 62.300 0.135 0.000 0.952 136 V CB -0.343 31.540 31.823 0.099 0.000 0.988 136 V HN 0.678 8.757 8.190 -0.007 0.107 0.469 137 M N 2.191 121.981 119.600 0.318 0.000 2.470 137 M HA 0.958 nan 4.480 nan 0.000 0.285 137 M C -2.399 174.082 176.300 0.302 0.000 1.213 137 M CA -0.577 54.941 55.300 0.363 0.000 0.901 137 M CB 3.967 36.743 32.600 0.292 0.000 1.718 137 M HN 0.631 9.092 8.290 0.285 0.000 0.469 138 K N -2.136 118.419 120.400 0.259 0.000 2.536 138 K HA 0.684 nan 4.320 nan 0.000 0.269 138 K C -3.183 173.483 176.600 0.111 0.000 0.965 138 K CA -2.745 53.629 56.287 0.146 0.000 0.860 138 K CB 1.582 34.101 32.500 0.032 0.000 1.423 138 K HN 0.742 9.177 8.250 0.309 0.000 0.438 139 P HA 0.014 nan 4.420 nan 0.000 0.271 139 P C -0.235 177.041 177.300 -0.039 0.000 1.216 139 P CA -0.209 62.905 63.100 0.023 0.000 0.771 139 P CB 0.228 31.886 31.700 -0.071 0.000 0.864 140 L N 4.841 126.091 121.223 0.045 0.000 2.141 140 L HA -0.298 nan 4.340 nan 0.000 0.209 140 L C 0.763 177.641 176.870 0.014 0.000 1.094 140 L CA 2.310 57.169 54.840 0.032 0.000 0.763 140 L CB 0.360 42.469 42.059 0.084 0.000 0.908 140 L HN 0.525 8.721 8.230 0.107 0.099 0.437 141 H N -4.177 114.909 119.070 0.027 0.000 2.545 141 H HA -0.156 nan 4.556 nan 0.000 0.282 141 H C 0.415 175.758 175.328 0.023 0.000 1.020 141 H CA 1.594 57.655 56.048 0.022 0.000 1.243 141 H CB -0.418 29.358 29.762 0.023 0.000 1.377 141 H HN -0.363 8.215 8.280 0.140 -0.214 0.581 142 V N 3.136 122.829 119.914 -0.370 0.000 2.352 142 V HA -0.057 nan 4.120 nan 0.000 0.253 142 V C -0.962 175.059 176.094 -0.121 0.000 1.083 142 V CA -0.187 61.965 62.300 -0.246 0.000 0.993 142 V CB -1.690 29.975 31.823 -0.263 0.000 1.111 142 V HN -0.630 7.164 8.190 -0.381 0.167 0.490 143 K N 9.159 129.523 120.400 -0.059 0.000 2.206 143 K HA 0.251 nan 4.320 nan 0.000 0.268 143 K C -0.551 176.018 176.600 -0.052 0.000 1.111 143 K CA -0.484 55.773 56.287 -0.050 0.000 0.955 143 K CB -1.314 31.177 32.500 -0.015 0.000 1.406 143 K HN -0.148 8.086 8.250 -0.026 0.000 0.427 144 G N 1.296 110.050 108.800 -0.077 0.000 2.634 144 G HA2 0.309 nan 3.960 nan 0.000 0.309 144 G HA3 0.309 nan 3.960 nan 0.000 0.309 144 G C -1.763 173.089 174.900 -0.081 0.000 1.299 144 G CA 0.066 45.126 45.100 -0.066 0.000 0.798 144 G HN -0.667 7.561 8.290 -0.104 0.000 0.490 145 T N 2.669 117.188 114.554 -0.059 0.000 2.823 145 T HA 0.386 nan 4.350 nan 0.000 0.279 145 T C 0.022 174.701 174.700 -0.035 0.000 0.998 145 T CA -0.649 61.421 62.100 -0.050 0.000 0.994 145 T CB 1.594 70.448 68.868 -0.023 0.000 0.960 145 T HN 0.256 8.469 8.240 -0.046 0.000 0.448 146 I N 4.234 124.784 120.570 -0.032 0.000 2.517 146 I HA -0.129 nan 4.170 nan 0.000 0.285 146 I C -0.225 175.933 176.117 0.068 0.000 1.106 146 I CA 0.586 61.895 61.300 0.016 0.000 1.402 146 I CB 0.490 38.495 38.000 0.008 0.000 1.399 146 I HN 0.472 8.649 8.210 -0.055 0.000 0.535 147 D N 10.543 131.007 120.400 0.107 0.000 2.662 147 D HA -0.188 nan 4.640 nan 0.000 0.228 147 D C -1.733 174.694 176.300 0.212 0.000 1.090 147 D CA 0.604 54.679 54.000 0.126 0.000 1.118 147 D CB -1.344 39.527 40.800 0.119 0.000 1.129 147 D HN 0.562 8.886 8.370 0.109 0.111 0.472 148 H N 2.817 121.907 119.070 0.033 0.000 3.129 148 H HA 0.214 nan 4.556 nan 0.000 0.342 148 H C -1.740 173.580 175.328 -0.014 0.000 1.092 148 H CA -1.029 55.025 56.048 0.010 0.000 1.310 148 H CB 2.843 32.539 29.762 -0.110 0.000 1.932 148 H HN -0.052 8.253 8.280 0.117 0.045 0.507 149 P HA -0.184 nan 4.420 nan 0.000 0.216 149 P C 0.019 177.314 177.300 -0.009 0.000 1.150 149 P CA 2.300 65.310 63.100 -0.150 0.000 0.837 149 P CB 0.260 31.837 31.700 -0.205 0.000 0.786 150 V N -3.335 116.658 119.914 0.130 0.000 2.300 150 V HA -0.129 nan 4.120 nan 0.000 0.241 150 V C 2.379 178.558 176.094 0.141 0.000 1.034 150 V CA 2.883 65.287 62.300 0.172 0.000 1.021 150 V CB 0.050 31.997 31.823 0.207 0.000 0.662 150 V HN -0.695 7.508 8.190 0.022 0.000 0.458 151 L N -2.047 119.277 121.223 0.169 0.000 2.187 151 L HA -0.365 nan 4.340 nan 0.000 0.213 151 L C 2.494 179.443 176.870 0.133 0.000 1.100 151 L CA 2.852 57.701 54.840 0.014 0.000 0.765 151 L CB -0.952 40.961 42.059 -0.244 0.000 0.904 151 L HN -0.470 8.036 8.230 0.460 0.000 0.437 152 S N -0.495 115.277 115.700 0.119 0.000 2.481 152 S HA -0.157 nan 4.470 nan 0.000 0.231 152 S C 1.011 175.671 174.600 0.100 0.000 0.996 152 S CA 2.691 60.950 58.200 0.099 0.000 0.942 152 S CB -0.210 63.025 63.200 0.057 0.000 0.768 152 S HN -0.122 8.241 8.310 0.131 0.026 0.520 153 K N -0.068 120.383 120.400 0.084 0.000 2.387 153 K HA 0.061 nan 4.320 nan 0.000 0.198 153 K C -0.637 175.993 176.600 0.050 0.000 1.022 153 K CA -0.114 56.208 56.287 0.057 0.000 1.128 153 K CB 0.281 32.800 32.500 0.031 0.000 0.853 153 K HN -0.264 7.876 8.250 0.080 0.159 0.523 154 L N 0.395 121.663 121.223 0.074 0.000 2.375 154 L HA 0.006 nan 4.340 nan 0.000 0.271 154 L C -0.505 176.392 176.870 0.044 0.000 1.107 154 L CA -0.519 54.303 54.840 -0.029 0.000 0.806 154 L CB 0.812 42.745 42.059 -0.210 0.000 1.146 154 L HN -0.847 7.396 8.230 0.141 0.071 0.447 155 K N 1.665 122.032 120.400 -0.055 0.000 2.234 155 K HA 0.003 nan 4.320 nan 0.000 0.277 155 K C -1.501 175.049 176.600 -0.084 0.000 1.038 155 K CA -0.479 55.820 56.287 0.021 0.000 0.888 155 K CB 0.241 32.732 32.500 -0.015 0.000 1.091 155 K HN -0.022 8.159 8.250 -0.115 0.000 0.467 156 F N 3.045 122.930 119.950 -0.108 0.000 2.377 156 F HA 0.121 nan 4.527 nan 0.000 0.328 156 F C 0.263 175.921 175.800 -0.238 0.000 1.094 156 F CA -0.794 57.105 58.000 -0.168 0.000 1.093 156 F CB 1.578 40.516 39.000 -0.104 0.000 1.214 156 F HN 0.121 8.673 8.300 0.420 0.000 0.518 157 T N 6.077 120.437 114.554 -0.323 0.000 2.770 157 T HA 0.275 nan 4.350 nan 0.000 0.283 157 T C -1.019 173.480 174.700 -0.335 0.000 0.988 157 T CA -0.570 61.265 62.100 -0.442 0.000 0.957 157 T CB 0.789 69.153 68.868 -0.839 0.000 0.930 157 T HN 0.701 8.625 8.240 -0.527 0.000 0.443 158 K N 7.487 127.862 120.400 -0.041 0.000 2.326 158 K HA 0.112 nan 4.320 nan 0.000 0.275 158 K C -0.605 176.150 176.600 0.257 0.000 1.018 158 K CA 0.827 57.184 56.287 0.116 0.000 0.962 158 K CB 0.532 33.082 32.500 0.084 0.000 0.953 158 K HN 0.494 8.720 8.250 -0.039 0.000 0.475 159 S N 4.304 120.215 115.700 0.352 0.000 2.204 159 S HA 0.257 nan 4.470 nan 0.000 0.178 159 S C 0.819 175.571 174.600 0.254 0.000 1.493 159 S CA -1.581 56.858 58.200 0.400 0.000 1.266 159 S CB -0.457 63.056 63.200 0.521 0.000 1.232 159 S HN 0.516 9.019 8.310 0.322 0.000 0.406 160 S N 4.627 120.408 115.700 0.134 0.000 2.389 160 S HA -0.282 nan 4.470 nan 0.000 0.231 160 S C 1.971 176.523 174.600 -0.080 0.000 1.052 160 S CA 3.013 61.236 58.200 0.039 0.000 1.053 160 S CB -0.181 63.031 63.200 0.020 0.000 0.886 160 S HN 0.387 8.726 8.310 0.141 0.055 0.456 161 A N 0.506 123.187 122.820 -0.231 0.000 2.070 161 A HA -0.081 nan 4.320 nan 0.000 0.220 161 A C 0.366 177.477 177.584 -0.789 0.000 1.159 161 A CA 2.201 53.909 52.037 -0.549 0.000 0.656 161 A CB -0.535 18.009 19.000 -0.761 0.000 0.800 161 A HN 0.175 8.219 8.150 -0.146 0.018 0.453 162 Y N -6.898 113.403 120.300 0.002 0.000 2.531 162 Y HA 0.013 nan 4.550 nan 0.000 0.249 162 Y C -0.879 175.023 175.900 0.003 0.000 1.168 162 Y CA -1.274 56.807 58.100 -0.031 0.000 1.226 162 Y CB 0.132 38.550 38.460 -0.069 0.000 1.177 162 Y HN -0.533 7.478 8.280 -0.177 0.163 0.527 163 D N -0.121 120.331 120.400 0.087 0.000 2.751 163 D HA -0.311 nan 4.640 nan 0.000 0.233 163 D C -0.865 175.534 176.300 0.165 0.000 1.149 163 D CA 1.583 55.655 54.000 0.120 0.000 0.682 163 D CB -0.709 40.163 40.800 0.121 0.000 1.068 163 D HN -0.196 7.994 8.370 0.010 0.186 0.429 164 M N -2.536 117.189 119.600 0.209 0.000 2.716 164 M HA 0.688 nan 4.480 nan 0.000 0.307 164 M C -2.113 174.372 176.300 0.310 0.000 1.223 164 M CA -1.445 54.005 55.300 0.250 0.000 0.871 164 M CB 4.711 37.477 32.600 0.277 0.000 1.739 164 M HN -0.741 7.670 8.290 0.228 0.015 0.475 165 E N 0.173 120.586 120.200 0.355 0.000 2.290 165 E HA 0.708 nan 4.350 nan 0.000 0.274 165 E C -2.241 174.734 176.600 0.625 0.000 0.889 165 E CA -1.035 55.600 56.400 0.392 0.000 0.760 165 E CB 3.872 33.679 29.700 0.178 0.000 1.206 165 E HN 0.376 8.933 8.360 0.327 0.000 0.419 166 F N 1.565 121.733 119.950 0.363 0.000 2.629 166 F HA 1.095 nan 4.527 nan 0.000 0.316 166 F C -2.486 173.232 175.800 -0.137 0.000 1.081 166 F CA -3.027 55.107 58.000 0.223 0.000 0.954 166 F CB 3.834 42.900 39.000 0.110 0.000 1.337 166 F HN 0.566 8.906 8.300 0.067 0.000 0.474 167 A N -2.376 120.281 122.820 -0.272 0.000 2.594 167 A HA 0.422 nan 4.320 nan 0.000 0.295 167 A C -2.630 174.822 177.584 -0.220 0.000 1.071 167 A CA -0.905 50.801 52.037 -0.552 0.000 0.685 167 A CB 3.533 21.760 19.000 -1.289 0.000 1.285 167 A HN 0.510 8.661 8.150 0.002 0.000 0.405 168 Q N 1.649 121.346 119.800 -0.170 0.000 2.332 168 Q HA 0.096 nan 4.340 nan 0.000 0.263 168 Q C -0.687 175.245 176.000 -0.114 0.000 0.979 168 Q CA -0.462 55.288 55.803 -0.088 0.000 0.885 168 Q CB 1.037 29.736 28.738 -0.065 0.000 1.218 168 Q HN 0.374 8.516 8.270 -0.213 0.000 0.405 169 L N 7.622 128.799 121.223 -0.076 0.000 2.426 169 L HA 0.309 nan 4.340 nan 0.000 0.271 169 L C -1.442 175.387 176.870 -0.068 0.000 1.169 169 L CA -1.980 52.813 54.840 -0.079 0.000 0.836 169 L CB 0.031 42.061 42.059 -0.048 0.000 1.112 169 L HN 0.367 8.469 8.230 -0.050 0.098 0.465 170 P HA -0.096 nan 4.420 nan 0.000 0.270 170 P C 0.540 177.822 177.300 -0.030 0.000 1.223 170 P CA 0.084 63.157 63.100 -0.046 0.000 0.785 170 P CB 0.316 31.995 31.700 -0.036 0.000 0.923 171 V N 1.703 121.605 119.914 -0.021 0.000 2.317 171 V HA -0.409 nan 4.120 nan 0.000 0.251 171 V C 1.994 178.083 176.094 -0.008 0.000 1.065 171 V CA 3.555 65.846 62.300 -0.014 0.000 1.049 171 V CB -0.944 30.872 31.823 -0.010 0.000 0.651 171 V HN 0.445 8.623 8.190 -0.020 0.000 0.450 172 N N -1.997 116.702 118.700 -0.002 0.000 2.289 172 N HA -0.243 nan 4.740 nan 0.000 0.184 172 N C 1.420 176.934 175.510 0.007 0.000 1.016 172 N CA 2.570 55.624 53.050 0.007 0.000 0.872 172 N CB -1.124 37.375 38.487 0.019 0.000 0.973 172 N HN 0.350 8.718 8.380 -0.001 0.011 0.433 173 M N -2.202 117.397 119.600 -0.002 0.000 2.541 173 M HA -0.041 nan 4.480 nan 0.000 0.252 173 M C 0.381 176.677 176.300 -0.007 0.000 1.125 173 M CA 1.622 56.922 55.300 -0.000 0.000 1.091 173 M CB 0.117 32.706 32.600 -0.018 0.000 1.420 173 M HN -0.555 7.703 8.290 -0.010 0.026 0.486 174 R N -2.741 117.751 120.500 -0.012 0.000 2.189 174 R HA -0.252 nan 4.340 nan 0.000 0.223 174 R C 2.509 178.801 176.300 -0.013 0.000 1.092 174 R CA 2.465 58.557 56.100 -0.013 0.000 0.989 174 R CB -0.119 30.172 30.300 -0.015 0.000 0.876 174 R HN -0.605 7.619 8.270 -0.013 0.038 0.457 175 S N 0.457 116.150 115.700 -0.013 0.000 2.363 175 S HA -0.325 nan 4.470 nan 0.000 0.218 175 S C 0.721 175.307 174.600 -0.023 0.000 1.035 175 S CA 2.540 60.731 58.200 -0.014 0.000 1.043 175 S CB -0.189 63.005 63.200 -0.011 0.000 0.986 175 S HN -0.023 8.236 8.310 -0.010 0.046 0.423 176 E N -1.289 118.888 120.200 -0.038 0.000 2.370 176 E HA 0.121 nan 4.350 nan 0.000 0.194 176 E C -0.744 175.785 176.600 -0.118 0.000 1.057 176 E CA -1.117 55.242 56.400 -0.069 0.000 1.011 176 E CB -1.098 28.554 29.700 -0.081 0.000 1.132 176 E HN -0.285 8.056 8.360 -0.033 0.000 0.450 177 A N -0.007 122.771 122.820 -0.071 0.000 2.448 177 A HA -0.071 nan 4.320 nan 0.000 0.239 177 A C 0.332 177.894 177.584 -0.036 0.000 1.080 177 A CA 0.388 52.386 52.037 -0.065 0.000 0.779 177 A CB 0.754 19.756 19.000 0.003 0.000 1.026 177 A HN -0.734 7.310 8.150 -0.038 0.083 0.499 178 F N -0.003 119.967 119.950 0.034 0.000 2.553 178 F HA -0.147 nan 4.527 nan 0.000 0.356 178 F C 0.156 175.974 175.800 0.029 0.000 1.142 178 F CA 1.391 59.411 58.000 0.034 0.000 1.322 178 F CB 1.001 40.032 39.000 0.052 0.000 1.126 178 F HN 0.134 8.368 8.300 0.050 0.096 0.599 179 T N 4.404 119.131 114.554 0.289 0.000 2.795 179 T HA 0.332 nan 4.350 nan 0.000 0.282 179 T C -1.865 172.913 174.700 0.130 0.000 0.980 179 T CA -0.155 62.037 62.100 0.153 0.000 1.012 179 T CB 0.805 69.733 68.868 0.100 0.000 0.936 179 T HN 0.543 9.000 8.240 0.362 0.000 0.457 180 Y N 7.400 127.698 120.300 -0.004 0.000 2.361 180 Y HA 0.557 nan 4.550 nan 0.000 0.332 180 Y C -1.439 174.474 175.900 0.022 0.000 1.101 180 Y CA -0.916 57.176 58.100 -0.012 0.000 1.137 180 Y CB 2.168 40.562 38.460 -0.109 0.000 1.207 180 Y HN -0.305 8.272 8.280 0.158 -0.202 0.463 181 T N 6.455 120.575 114.554 -0.725 0.000 2.881 181 T HA 0.451 nan 4.350 nan 0.000 0.290 181 T C -0.533 173.936 174.700 -0.385 0.000 1.000 181 T CA -1.977 59.924 62.100 -0.332 0.000 0.978 181 T CB 1.237 70.013 68.868 -0.153 0.000 0.997 181 T HN 0.187 7.663 8.240 -1.273 0.000 0.443 182 S N 4.244 119.934 115.700 -0.016 0.000 2.528 182 S HA -0.018 nan 4.470 nan 0.000 0.219 182 S C 0.249 174.620 174.600 -0.382 0.000 0.985 182 S CA 1.293 59.508 58.200 0.025 0.000 0.914 182 S CB 0.624 63.913 63.200 0.149 0.000 0.776 182 S HN 0.274 8.612 8.310 0.047 0.000 0.526 183 E N 3.409 123.473 120.200 -0.226 0.000 2.052 183 E HA -0.009 nan 4.350 nan 0.000 0.283 183 E C -1.655 174.870 176.600 -0.124 0.000 1.071 183 E CA -0.093 56.181 56.400 -0.210 0.000 0.851 183 E CB 0.198 29.857 29.700 -0.068 0.000 1.066 183 E HN -0.813 7.425 8.360 -0.120 0.050 0.396 184 H N 1.814 120.900 119.070 0.027 0.000 2.750 184 H HA 0.245 nan 4.556 nan 0.000 0.261 184 H C -2.787 172.633 175.328 0.153 0.000 1.387 184 H CA -3.922 52.165 56.048 0.066 0.000 1.557 184 H CB -1.202 28.435 29.762 -0.209 0.000 1.756 184 H HN -0.356 7.640 8.280 -0.474 0.000 0.580 185 P HA -0.029 nan 4.420 nan 0.000 0.271 185 P C -0.028 177.504 177.300 0.386 0.000 1.244 185 P CA -0.709 62.555 63.100 0.273 0.000 0.793 185 P CB 0.779 32.570 31.700 0.151 0.000 0.984 186 E N -1.307 119.013 120.200 0.199 0.000 2.481 186 E HA -0.297 nan 4.350 nan 0.000 0.263 186 E C -0.085 176.570 176.600 0.092 0.000 0.992 186 E CA 1.188 57.637 56.400 0.082 0.000 0.938 186 E CB 0.313 29.954 29.700 -0.098 0.000 0.933 186 E HN 0.174 8.598 8.360 0.106 0.000 0.453 187 G N 1.570 110.373 108.800 0.005 0.000 2.356 187 G HA2 -0.125 nan 3.960 nan 0.000 0.266 187 G HA3 -0.125 nan 3.960 nan 0.000 0.266 187 G C -2.978 171.688 174.900 -0.390 0.000 1.312 187 G CA -0.204 44.777 45.100 -0.199 0.000 0.922 187 G HN 0.154 8.442 8.290 -0.004 0.000 0.480 188 F N -0.171 119.786 119.950 0.012 0.000 2.444 188 F HA 0.699 nan 4.527 nan 0.000 0.342 188 F C -0.895 174.758 175.800 -0.244 0.000 1.121 188 F CA -0.672 57.344 58.000 0.027 0.000 0.997 188 F CB 1.987 40.998 39.000 0.018 0.000 1.130 188 F HN -0.069 8.210 8.300 -0.036 0.000 0.454 189 Y N 2.073 122.534 120.300 0.269 0.000 2.772 189 Y HA 0.446 nan 4.550 nan 0.000 0.324 189 Y C -1.413 174.596 175.900 0.182 0.000 1.169 189 Y CA -1.836 56.370 58.100 0.177 0.000 1.198 189 Y CB 3.636 42.173 38.460 0.128 0.000 1.402 189 Y HN 0.985 9.484 8.280 0.553 0.113 0.577 190 N N -2.409 116.464 118.700 0.288 0.000 2.396 190 N HA 0.641 nan 4.740 nan 0.000 0.275 190 N C -2.321 173.379 175.510 0.317 0.000 1.218 190 N CA -0.168 53.043 53.050 0.269 0.000 0.812 190 N CB 3.690 42.279 38.487 0.169 0.000 1.592 190 N HN 0.411 8.970 8.380 0.298 0.000 0.480 191 W N -0.335 120.987 121.300 0.037 0.000 3.018 191 W HA 0.559 nan 4.660 nan 0.000 0.382 191 W C -0.280 176.229 176.519 -0.017 0.000 1.161 191 W CA -1.233 56.113 57.345 0.002 0.000 1.144 191 W CB 0.137 29.605 29.460 0.013 0.000 1.499 191 W HN 0.665 9.189 8.180 0.573 0.000 0.596 192 H N 2.364 121.172 119.070 -0.436 0.000 2.394 192 H HA -0.427 nan 4.556 nan 0.000 0.297 192 H C -0.028 174.774 175.328 -0.876 0.000 1.113 192 H CA 2.963 58.575 56.048 -0.727 0.000 1.277 192 H CB 0.077 29.280 29.762 -0.932 0.000 1.370 192 H HN 0.671 8.911 8.280 -0.066 0.000 0.506 193 H N -4.902 113.535 119.070 -1.055 0.000 2.529 193 H HA 0.070 nan 4.556 nan 0.000 0.277 193 H C -0.231 175.029 175.328 -0.114 0.000 1.004 193 H CA 0.419 56.115 56.048 -0.586 0.000 1.167 193 H CB -0.079 29.361 29.762 -0.537 0.000 1.445 193 H HN -0.145 6.748 8.280 -2.271 0.025 0.554 194 G N -2.047 106.819 108.800 0.110 0.000 2.278 194 G HA2 -0.152 nan 3.960 nan 0.000 0.265 194 G HA3 -0.152 nan 3.960 nan 0.000 0.265 194 G C -2.800 172.312 174.900 0.354 0.000 1.329 194 G CA -0.549 44.683 45.100 0.220 0.000 1.017 194 G HN -0.490 7.752 8.290 0.008 0.054 0.472 195 A N -0.160 122.817 122.820 0.261 0.000 2.407 195 A HA 0.535 nan 4.320 nan 0.000 0.248 195 A C -0.633 177.147 177.584 0.327 0.000 1.082 195 A CA -0.066 52.129 52.037 0.264 0.000 0.785 195 A CB 0.724 19.819 19.000 0.158 0.000 1.020 195 A HN 0.126 8.396 8.150 0.199 0.000 0.489 196 V N 0.837 120.963 119.914 0.354 0.000 2.638 196 V HA 0.383 nan 4.120 nan 0.000 0.306 196 V C -1.742 174.608 176.094 0.428 0.000 1.052 196 V CA -0.879 61.594 62.300 0.289 0.000 0.885 196 V CB 2.801 34.700 31.823 0.126 0.000 0.999 196 V HN 0.253 8.586 8.190 0.391 0.091 0.424 197 Q N 6.016 126.016 119.800 0.334 0.000 2.256 197 Q HA 0.737 nan 4.340 nan 0.000 0.257 197 Q C -2.363 173.732 176.000 0.158 0.000 0.936 197 Q CA -1.804 54.084 55.803 0.142 0.000 0.903 197 Q CB 3.891 32.686 28.738 0.095 0.000 1.263 197 Q HN 0.722 9.153 8.270 0.269 0.000 0.440 198 Y N 8.466 128.699 120.300 -0.112 0.000 2.338 198 Y HA 0.579 nan 4.550 nan 0.000 0.328 198 Y C -2.763 172.968 175.900 -0.282 0.000 0.965 198 Y CA -2.054 55.860 58.100 -0.309 0.000 1.208 198 Y CB 2.187 40.373 38.460 -0.456 0.000 1.132 198 Y HN 0.927 9.207 8.280 -0.001 0.000 0.469 199 S N 6.733 122.019 115.700 -0.691 0.000 2.537 199 S HA 0.353 nan 4.470 nan 0.000 0.270 199 S C 0.156 174.436 174.600 -0.534 0.000 1.142 199 S CA -0.200 57.669 58.200 -0.551 0.000 0.870 199 S CB 1.839 64.858 63.200 -0.302 0.000 1.112 199 S HN 0.695 8.612 8.310 -0.655 0.000 0.466 200 G N 8.089 116.632 108.800 -0.429 0.000 2.341 200 G HA2 -0.391 nan 3.960 nan 0.000 0.292 200 G HA3 -0.391 nan 3.960 nan 0.000 0.292 200 G C 0.092 174.780 174.900 -0.354 0.000 1.021 200 G CA 1.033 45.948 45.100 -0.309 0.000 0.905 200 G HN 0.861 9.293 8.290 -0.396 -0.379 0.508 201 G N -2.944 105.516 108.800 -0.566 0.000 2.166 201 G HA2 -0.502 nan 3.960 nan 0.000 0.260 201 G HA3 -0.502 nan 3.960 nan 0.000 0.260 201 G C -0.873 173.833 174.900 -0.323 0.000 0.986 201 G CA 0.023 44.868 45.100 -0.425 0.000 0.683 201 G HN 0.490 8.313 8.290 -0.759 0.012 0.527 202 R N -0.958 119.256 120.500 -0.477 0.000 2.686 202 R HA 0.333 nan 4.340 nan 0.000 0.283 202 R C -1.641 174.561 176.300 -0.163 0.000 0.978 202 R CA -1.950 54.027 56.100 -0.206 0.000 0.897 202 R CB 2.991 33.215 30.300 -0.126 0.000 1.192 202 R HN -0.200 7.494 8.270 -0.668 0.175 0.457 203 F N 1.836 121.845 119.950 0.098 0.000 2.391 203 F HA 0.456 nan 4.527 nan 0.000 0.359 203 F C -0.760 175.018 175.800 -0.037 0.000 1.122 203 F CA -0.698 57.328 58.000 0.043 0.000 1.120 203 F CB 0.820 39.759 39.000 -0.101 0.000 1.142 203 F HN 0.450 8.878 8.300 0.213 0.000 0.483 204 T N 1.478 116.124 114.554 0.153 0.000 2.908 204 T HA 0.947 nan 4.350 nan 0.000 0.290 204 T C -1.541 173.224 174.700 0.107 0.000 1.034 204 T CA -2.454 59.703 62.100 0.094 0.000 1.010 204 T CB 2.136 71.047 68.868 0.071 0.000 1.068 204 T HN 0.975 9.207 8.240 0.170 0.110 0.481 205 I N -5.343 115.288 120.570 0.102 0.000 3.145 205 I HA 0.876 nan 4.170 nan 0.000 0.313 205 I C -2.765 173.448 176.117 0.160 0.000 1.122 205 I CA -3.760 57.626 61.300 0.144 0.000 0.987 205 I CB 2.070 40.156 38.000 0.142 0.000 1.236 205 I HN 0.649 8.918 8.210 0.098 0.000 0.453 206 P HA 0.007 nan 4.420 nan 0.000 0.272 206 P C -1.551 175.829 177.300 0.134 0.000 1.223 206 P CA -0.575 62.607 63.100 0.136 0.000 0.784 206 P CB 0.282 32.058 31.700 0.126 0.000 0.923 207 R N 2.885 123.447 120.500 0.103 0.000 2.543 207 R HA -0.297 nan 4.340 nan 0.000 0.277 207 R C 0.993 177.337 176.300 0.073 0.000 1.074 207 R CA 1.197 57.355 56.100 0.096 0.000 1.076 207 R CB 0.421 30.765 30.300 0.075 0.000 0.993 207 R HN 0.271 8.595 8.270 0.089 0.000 0.459 208 G N 3.738 112.575 108.800 0.061 0.000 2.147 208 G HA2 -0.427 nan 3.960 nan 0.000 0.244 208 G HA3 -0.427 nan 3.960 nan 0.000 0.244 208 G C -1.032 173.857 174.900 -0.018 0.000 1.005 208 G CA 0.468 45.576 45.100 0.014 0.000 0.713 208 G HN 0.729 9.069 8.290 0.084 0.000 0.515 209 V N -1.314 118.607 119.914 0.010 0.000 3.013 209 V HA 0.181 nan 4.120 nan 0.000 0.238 209 V C 0.244 176.253 176.094 -0.142 0.000 1.161 209 V CA 1.273 63.562 62.300 -0.018 0.000 1.170 209 V CB 1.313 33.222 31.823 0.144 0.000 0.917 209 V HN -0.239 7.962 8.190 0.066 0.028 0.478 210 G N -2.170 106.602 108.800 -0.047 0.000 2.389 210 G HA2 0.232 nan 3.960 nan 0.000 0.328 210 G HA3 0.232 nan 3.960 nan 0.000 0.328 210 G C -1.810 172.437 174.900 -1.088 0.000 1.133 210 G CA -0.949 43.952 45.100 -0.332 0.000 0.891 210 G HN -0.381 7.950 8.290 0.068 0.000 0.485 211 G N -1.170 106.803 108.800 -1.378 0.000 2.510 211 G HA2 0.160 nan 3.960 nan 0.000 0.277 211 G HA3 0.160 nan 3.960 nan 0.000 0.277 211 G C -2.557 171.893 174.900 -0.749 0.000 1.223 211 G CA 0.177 44.434 45.100 -1.404 0.000 0.887 211 G HN -0.186 7.860 8.290 -0.942 -0.321 0.485 212 R N 1.622 121.936 120.500 -0.311 0.000 2.494 212 R HA -0.306 nan 4.340 nan 0.000 0.291 212 R C 0.598 176.916 176.300 0.030 0.000 0.953 212 R CA 1.828 57.919 56.100 -0.015 0.000 1.098 212 R CB -0.669 29.635 30.300 0.007 0.000 0.911 212 R HN 0.218 8.306 8.270 -0.304 0.000 0.407 213 G N 6.127 115.010 108.800 0.139 0.000 2.234 213 G HA2 -0.267 nan 3.960 nan 0.000 0.235 213 G HA3 -0.267 nan 3.960 nan 0.000 0.235 213 G C -0.035 175.040 174.900 0.290 0.000 0.997 213 G CA 0.558 45.739 45.100 0.136 0.000 0.623 213 G HN 0.626 9.041 8.290 0.208 0.000 0.514 214 D N 1.662 122.270 120.400 0.347 0.000 2.355 214 D HA -0.023 nan 4.640 nan 0.000 0.218 214 D C -0.506 176.163 176.300 0.614 0.000 1.004 214 D CA 1.029 55.320 54.000 0.484 0.000 0.880 214 D CB -0.051 41.053 40.800 0.506 0.000 0.911 214 D HN -0.019 8.430 8.370 0.264 0.079 0.528 215 A N -2.269 120.880 122.820 0.550 0.000 2.454 215 A HA 0.042 nan 4.320 nan 0.000 0.260 215 A C 0.112 177.893 177.584 0.329 0.000 1.106 215 A CA 0.965 53.253 52.037 0.418 0.000 0.780 215 A CB -0.208 18.992 19.000 0.333 0.000 1.044 215 A HN -0.530 7.861 8.150 0.496 0.057 0.498 216 G N 2.622 111.590 108.800 0.281 0.000 2.253 216 G HA2 -0.360 nan 3.960 nan 0.000 0.209 216 G HA3 -0.360 nan 3.960 nan 0.000 0.209 216 G C -0.543 174.494 174.900 0.228 0.000 0.997 216 G CA -0.263 44.988 45.100 0.252 0.000 0.640 216 G HN 0.719 9.169 8.290 0.267 0.000 0.496 217 R N 2.265 122.898 120.500 0.220 0.000 2.543 217 R HA 0.253 nan 4.340 nan 0.000 0.277 217 R C -2.077 174.314 176.300 0.152 0.000 1.074 217 R CA -1.824 54.347 56.100 0.118 0.000 1.076 217 R CB -0.138 30.253 30.300 0.153 0.000 0.993 217 R HN -0.541 7.853 8.270 0.314 0.064 0.459 218 P HA 0.488 nan 4.420 nan 0.000 0.282 218 P C -1.273 176.019 177.300 -0.014 0.000 1.259 218 P CA -1.284 61.798 63.100 -0.029 0.000 0.826 218 P CB 1.144 32.717 31.700 -0.211 0.000 1.064 219 I N 1.498 121.981 120.570 -0.145 0.000 2.354 219 I HA 0.232 nan 4.170 nan 0.000 0.292 219 I C -0.697 175.331 176.117 -0.149 0.000 0.989 219 I CA -0.848 60.341 61.300 -0.185 0.000 1.188 219 I CB 1.722 39.376 38.000 -0.577 0.000 1.342 219 I HN 0.602 8.698 8.210 -0.190 0.000 0.457 220 M N 6.370 125.960 119.600 -0.016 0.000 2.537 220 M HA 0.761 nan 4.480 nan 0.000 0.324 220 M C -1.257 175.142 176.300 0.165 0.000 1.187 220 M CA -3.152 52.150 55.300 0.004 0.000 0.993 220 M CB 1.414 34.009 32.600 -0.010 0.000 1.666 220 M HN 0.974 9.300 8.290 0.061 0.000 0.461 221 D N 0.701 121.189 120.400 0.146 0.000 2.487 221 D HA 0.199 nan 4.640 nan 0.000 0.262 221 D C 0.852 177.175 176.300 0.037 0.000 1.130 221 D CA -1.451 52.644 54.000 0.159 0.000 1.038 221 D CB 1.230 42.167 40.800 0.229 0.000 1.142 221 D HN 0.298 8.705 8.370 0.062 0.000 0.575 222 N N -1.548 117.139 118.700 -0.021 0.000 2.609 222 N HA -0.138 nan 4.740 nan 0.000 0.190 222 N C 0.435 175.953 175.510 0.013 0.000 1.157 222 N CA 2.143 55.187 53.050 -0.011 0.000 0.918 222 N CB -0.319 38.148 38.487 -0.034 0.000 0.978 222 N HN 0.364 8.698 8.380 -0.076 0.000 0.448 223 S N -1.882 113.834 115.700 0.026 0.000 2.650 223 S HA 0.144 nan 4.470 nan 0.000 0.240 223 S C 0.865 175.495 174.600 0.050 0.000 1.007 223 S CA -0.253 57.967 58.200 0.033 0.000 0.984 223 S CB 1.121 64.339 63.200 0.030 0.000 0.910 223 S HN -0.239 8.327 8.310 0.031 -0.237 0.509 224 G N 2.149 110.983 108.800 0.058 0.000 2.143 224 G HA2 -0.376 nan 3.960 nan 0.000 0.249 224 G HA3 -0.376 nan 3.960 nan 0.000 0.249 224 G C -0.921 174.039 174.900 0.101 0.000 0.981 224 G CA 0.540 45.696 45.100 0.095 0.000 0.665 224 G HN -0.210 8.083 8.290 0.048 0.025 0.528 225 R N -1.892 118.631 120.500 0.038 0.000 2.536 225 R HA 0.634 nan 4.340 nan 0.000 0.279 225 R C -1.059 175.174 176.300 -0.112 0.000 1.001 225 R CA -1.166 54.931 56.100 -0.004 0.000 1.027 225 R CB 2.141 32.429 30.300 -0.019 0.000 1.096 225 R HN -0.598 7.912 8.270 0.034 -0.219 0.502 226 V N 2.092 121.900 119.914 -0.178 0.000 2.461 226 V HA 0.285 nan 4.120 nan 0.000 0.275 226 V C -0.180 175.705 176.094 -0.347 0.000 1.047 226 V CA 1.101 63.265 62.300 -0.227 0.000 0.955 226 V CB 0.081 31.818 31.823 -0.143 0.000 0.988 226 V HN 0.595 8.725 8.190 -0.101 0.000 0.471 227 V N 7.103 126.845 119.914 -0.287 0.000 3.621 227 V HA 0.338 nan 4.120 nan 0.000 0.263 227 V C -1.415 174.542 176.094 -0.228 0.000 1.272 227 V CA 0.459 62.534 62.300 -0.375 0.000 1.080 227 V CB 1.193 32.773 31.823 -0.405 0.000 0.816 227 V HN 0.863 8.914 8.190 -0.232 0.000 0.451 228 A N -2.818 119.921 122.820 -0.134 0.000 2.549 228 A HA 0.456 nan 4.320 nan 0.000 0.291 228 A C -3.020 174.507 177.584 -0.096 0.000 1.034 228 A CA 0.310 52.267 52.037 -0.134 0.000 0.655 228 A CB 2.673 21.270 19.000 -0.672 0.000 1.299 228 A HN -0.768 7.294 8.150 -0.147 0.000 0.427 229 I N -0.792 119.744 120.570 -0.057 0.000 2.418 229 I HA 0.515 nan 4.170 nan 0.000 0.287 229 I C -0.702 175.384 176.117 -0.051 0.000 1.008 229 I CA -1.444 59.856 61.300 0.001 0.000 1.104 229 I CB 2.710 40.771 38.000 0.102 0.000 1.264 229 I HN 0.262 8.422 8.210 -0.083 0.000 0.438 230 V N 7.215 127.123 119.914 -0.011 0.000 2.508 230 V HA 0.123 nan 4.120 nan 0.000 0.281 230 V C -0.150 175.987 176.094 0.072 0.000 1.041 230 V CA 1.140 63.437 62.300 -0.006 0.000 1.016 230 V CB -1.062 30.838 31.823 0.128 0.000 0.984 230 V HN 0.535 8.751 8.190 0.043 0.000 0.478 231 L N 5.211 126.424 121.223 -0.017 0.000 2.537 231 L HA 0.400 nan 4.340 nan 0.000 0.224 231 L C 0.011 176.856 176.870 -0.041 0.000 1.065 231 L CA 0.408 55.286 54.840 0.063 0.000 0.860 231 L CB 1.237 43.307 42.059 0.018 0.000 1.086 231 L HN 0.902 9.064 8.230 -0.112 0.000 0.482 232 G N -5.630 102.915 108.800 -0.424 0.000 2.356 232 G HA2 0.093 nan 3.960 nan 0.000 0.281 232 G HA3 0.093 nan 3.960 nan 0.000 0.281 232 G C -2.468 171.566 174.900 -1.442 0.000 1.246 232 G CA 0.440 44.852 45.100 -1.145 0.000 0.889 232 G HN -0.846 7.207 8.290 -0.394 0.000 0.486 233 G N -3.118 104.835 108.800 -1.411 0.000 2.660 233 G HA2 0.740 nan 3.960 nan 0.000 0.290 233 G HA3 0.740 nan 3.960 nan 0.000 0.290 233 G C -3.283 171.486 174.900 -0.219 0.000 1.432 233 G CA -0.247 44.466 45.100 -0.645 0.000 0.807 233 G HN -0.255 7.183 8.290 -1.420 0.000 0.485 234 A N -0.353 122.426 122.820 -0.068 0.000 2.323 234 A HA 0.530 nan 4.320 nan 0.000 0.305 234 A C -2.013 175.607 177.584 0.060 0.000 1.275 234 A CA -1.844 50.191 52.037 -0.003 0.000 0.804 234 A CB 2.178 21.159 19.000 -0.033 0.000 1.152 234 A HN 0.788 8.793 8.150 -0.056 0.111 0.487 235 D N 4.648 125.109 120.400 0.102 0.000 2.389 235 D HA -0.160 nan 4.640 nan 0.000 0.263 235 D C -0.261 176.077 176.300 0.063 0.000 1.255 235 D CA 0.511 54.574 54.000 0.105 0.000 0.914 235 D CB -0.124 40.747 40.800 0.118 0.000 1.116 235 D HN 0.438 8.874 8.370 0.111 0.000 0.502 236 E N 6.384 126.617 120.200 0.055 0.000 2.542 236 E HA 0.195 nan 4.350 nan 0.000 0.224 236 E C 0.507 177.129 176.600 0.037 0.000 1.110 236 E CA -1.175 55.246 56.400 0.036 0.000 1.350 236 E CB -0.531 29.185 29.700 0.027 0.000 1.302 236 E HN 0.080 8.480 8.360 0.066 0.000 0.435 237 G N 0.815 109.640 108.800 0.042 0.000 4.825 237 G HA2 -0.547 nan 3.960 nan 0.000 0.224 237 G HA3 -0.547 nan 3.960 nan 0.000 0.224 237 G C 0.677 175.602 174.900 0.041 0.000 1.356 237 G CA 2.239 47.361 45.100 0.038 0.000 0.966 237 G HN 0.080 8.553 8.290 0.049 -0.153 0.690 238 T N -0.694 113.883 114.554 0.039 0.000 2.894 238 T HA 0.001 nan 4.350 nan 0.000 0.258 238 T C 0.256 174.989 174.700 0.055 0.000 1.043 238 T CA 1.072 63.197 62.100 0.042 0.000 1.141 238 T CB 0.672 69.561 68.868 0.035 0.000 0.873 238 T HN 0.219 8.426 8.240 0.035 0.054 0.449 239 R N -0.760 119.775 120.500 0.059 0.000 2.888 239 R HA 0.558 nan 4.340 nan 0.000 0.264 239 R C -1.376 174.974 176.300 0.083 0.000 1.045 239 R CA -1.166 54.979 56.100 0.075 0.000 0.962 239 R CB 3.622 33.963 30.300 0.069 0.000 1.210 239 R HN -0.665 7.635 8.270 0.050 0.000 0.479 240 T N 2.487 117.105 114.554 0.107 0.000 2.772 240 T HA 0.555 nan 4.350 nan 0.000 0.288 240 T C -1.514 173.240 174.700 0.090 0.000 0.994 240 T CA -0.253 61.924 62.100 0.127 0.000 0.951 240 T CB 0.846 69.844 68.868 0.218 0.000 0.933 240 T HN 0.543 8.852 8.240 0.115 0.000 0.447 241 A N 7.613 130.462 122.820 0.048 0.000 2.328 241 A HA 0.901 nan 4.320 nan 0.000 0.284 241 A C -1.723 175.839 177.584 -0.036 0.000 1.160 241 A CA -1.546 50.498 52.037 0.012 0.000 0.818 241 A CB 1.141 20.139 19.000 -0.004 0.000 1.087 241 A HN 1.024 9.202 8.150 0.047 0.000 0.504 242 L N 1.887 123.083 121.223 -0.044 0.000 2.357 242 L HA 0.367 nan 4.340 nan 0.000 0.273 242 L C -0.770 176.023 176.870 -0.128 0.000 1.080 242 L CA -1.269 53.484 54.840 -0.145 0.000 0.803 242 L CB 1.109 43.062 42.059 -0.177 0.000 1.174 242 L HN 0.375 8.612 8.230 0.012 0.000 0.443 243 S N 1.775 117.344 115.700 -0.218 0.000 2.438 243 S HA 0.368 nan 4.470 nan 0.000 0.293 243 S C -1.475 173.041 174.600 -0.141 0.000 1.141 243 S CA -0.524 57.579 58.200 -0.162 0.000 1.080 243 S CB 0.563 63.639 63.200 -0.207 0.000 0.978 243 S HN 0.285 8.274 8.310 -0.346 0.114 0.479 244 V N 2.001 121.864 119.914 -0.085 0.000 3.078 244 V HA 0.912 nan 4.120 nan 0.000 0.311 244 V C -2.247 173.783 176.094 -0.107 0.000 1.138 244 V CA -2.496 59.744 62.300 -0.100 0.000 1.007 244 V CB 4.194 35.954 31.823 -0.106 0.000 1.045 244 V HN 0.322 8.479 8.190 -0.055 0.000 0.432 245 V N 3.119 122.938 119.914 -0.158 0.000 2.435 245 V HA 0.741 nan 4.120 nan 0.000 0.290 245 V C -1.028 174.804 176.094 -0.437 0.000 1.030 245 V CA -1.233 60.877 62.300 -0.316 0.000 0.881 245 V CB 1.272 32.895 31.823 -0.332 0.000 0.983 245 V HN 0.775 8.770 8.190 -0.134 0.114 0.445 246 T N 2.107 116.309 114.554 -0.587 0.000 2.804 246 T HA 0.759 nan 4.350 nan 0.000 0.290 246 T C -2.056 172.133 174.700 -0.852 0.000 1.099 246 T CA -1.821 60.056 62.100 -0.373 0.000 1.011 246 T CB 3.394 72.294 68.868 0.054 0.000 1.291 246 T HN 0.515 8.389 8.240 -0.609 0.000 0.523 247 W N -0.743 120.511 121.300 -0.077 0.000 3.022 247 W HA 0.523 nan 4.660 nan 0.000 0.335 247 W C -0.930 175.627 176.519 0.063 0.000 1.133 247 W CA -0.456 56.803 57.345 -0.143 0.000 1.219 247 W CB 4.232 33.453 29.460 -0.399 0.000 1.409 247 W HN -0.162 8.271 8.180 0.423 0.000 0.507 248 N N 0.327 119.134 118.700 0.178 0.000 2.431 248 N HA 0.179 nan 4.740 nan 0.000 0.289 248 N C 1.732 177.324 175.510 0.137 0.000 1.277 248 N CA -1.100 52.029 53.050 0.132 0.000 0.972 248 N CB 1.267 39.790 38.487 0.060 0.000 1.143 248 N HN 0.194 8.642 8.380 0.113 0.000 0.578 249 S N 0.691 116.437 115.700 0.076 0.000 2.383 249 S HA -0.168 nan 4.470 nan 0.000 0.229 249 S C 0.654 175.288 174.600 0.057 0.000 1.030 249 S CA 3.120 61.356 58.200 0.059 0.000 1.002 249 S CB -0.299 62.918 63.200 0.028 0.000 0.829 249 S HN 0.445 8.785 8.310 0.050 0.000 0.467 250 K N -1.772 118.659 120.400 0.051 0.000 2.487 250 K HA -0.022 nan 4.320 nan 0.000 0.192 250 K C 0.002 176.629 176.600 0.044 0.000 1.027 250 K CA -0.457 55.852 56.287 0.038 0.000 1.054 250 K CB -0.374 32.143 32.500 0.028 0.000 0.824 250 K HN -0.252 8.012 8.250 0.050 0.017 0.510 251 G N -0.667 108.182 108.800 0.081 0.000 2.132 251 G HA2 -0.386 nan 3.960 nan 0.000 0.234 251 G HA3 -0.386 nan 3.960 nan 0.000 0.234 251 G C -1.495 173.508 174.900 0.172 0.000 0.989 251 G CA 0.094 45.247 45.100 0.089 0.000 0.676 251 G HN -0.213 7.934 8.290 0.106 0.207 0.522 252 K N 0.460 120.936 120.400 0.126 0.000 2.276 252 K HA 0.119 nan 4.320 nan 0.000 0.283 252 K C -0.244 176.310 176.600 -0.078 0.000 1.044 252 K CA -0.673 55.640 56.287 0.044 0.000 0.944 252 K CB 1.085 33.586 32.500 0.000 0.000 1.012 252 K HN -0.459 7.806 8.250 0.097 0.043 0.472 253 T N 5.888 120.250 114.554 -0.320 0.000 2.930 253 T HA 0.223 nan 4.350 nan 0.000 0.306 253 T C -0.715 173.537 174.700 -0.748 0.000 1.045 253 T CA 1.185 62.727 62.100 -0.931 0.000 1.134 253 T CB -0.083 68.004 68.868 -1.302 0.000 0.961 253 T HN 0.266 8.363 8.240 -0.239 0.000 0.545 254 I N 2.615 122.781 120.570 -0.674 0.000 2.686 254 I HA 0.291 nan 4.170 nan 0.000 0.295 254 I C -1.940 174.075 176.117 -0.170 0.000 1.114 254 I CA -1.136 60.017 61.300 -0.245 0.000 1.038 254 I CB 4.274 42.174 38.000 -0.166 0.000 1.238 254 I HN 0.581 8.206 8.210 -0.976 0.000 0.420 255 K N 5.369 125.794 120.400 0.041 0.000 2.502 255 K HA 0.526 nan 4.320 nan 0.000 0.254 255 K C -1.082 175.513 176.600 -0.009 0.000 0.947 255 K CA -1.114 55.186 56.287 0.021 0.000 0.834 255 K CB 1.912 34.469 32.500 0.094 0.000 1.112 255 K HN 0.095 8.405 8.250 0.101 0.000 0.427 256 T N 9.166 123.704 114.554 -0.026 0.000 2.771 256 T HA 0.396 nan 4.350 nan 0.000 0.281 256 T C -1.716 172.962 174.700 -0.037 0.000 0.982 256 T CA -0.252 61.837 62.100 -0.019 0.000 0.978 256 T CB 2.080 70.952 68.868 0.007 0.000 0.930 256 T HN 0.291 8.508 8.240 -0.038 0.000 0.447 257 T N 8.656 123.182 114.554 -0.046 0.000 2.890 257 T HA 0.436 nan 4.350 nan 0.000 0.295 257 T C -2.549 172.115 174.700 -0.060 0.000 0.993 257 T CA -2.189 59.871 62.100 -0.066 0.000 0.979 257 T CB 0.906 69.728 68.868 -0.077 0.000 0.967 257 T HN 0.181 8.398 8.240 -0.039 0.000 0.441 258 P HA 0.108 nan 4.420 nan 0.000 0.274 258 P C -0.990 176.278 177.300 -0.053 0.000 1.231 258 P CA -1.128 61.940 63.100 -0.052 0.000 0.790 258 P CB 0.902 32.572 31.700 -0.050 0.000 0.951 259 E N 1.736 121.912 120.200 -0.040 0.000 2.392 259 E HA -0.189 nan 4.350 nan 0.000 0.264 259 E C 0.686 177.267 176.600 -0.032 0.000 1.024 259 E CA 1.180 57.559 56.400 -0.036 0.000 0.903 259 E CB 0.343 30.027 29.700 -0.027 0.000 0.963 259 E HN 0.284 8.623 8.360 -0.035 0.000 0.432 260 G N 4.218 112.998 108.800 -0.032 0.000 2.157 260 G HA2 -0.243 nan 3.960 nan 0.000 0.239 260 G HA3 -0.243 nan 3.960 nan 0.000 0.239 260 G C -0.392 174.487 174.900 -0.035 0.000 0.982 260 G CA -0.262 44.825 45.100 -0.022 0.000 0.650 260 G HN 0.300 8.569 8.290 -0.036 0.000 0.527 261 T N 2.163 116.676 114.554 -0.068 0.000 2.888 261 T HA -0.158 nan 4.350 nan 0.000 0.301 261 T C -0.815 173.812 174.700 -0.121 0.000 1.001 261 T CA 1.821 63.849 62.100 -0.120 0.000 1.147 261 T CB 0.366 69.141 68.868 -0.155 0.000 0.931 261 T HN -0.475 7.674 8.240 -0.067 0.051 0.541 262 E N 6.429 126.540 120.200 -0.148 0.000 2.165 262 E HA 0.301 nan 4.350 nan 0.000 0.266 262 E C -1.214 175.242 176.600 -0.238 0.000 0.889 262 E CA -1.764 54.577 56.400 -0.098 0.000 0.756 262 E CB 2.881 32.619 29.700 0.062 0.000 1.131 262 E HN 0.600 8.741 8.360 -0.188 0.106 0.411 263 E N 6.388 126.445 120.200 -0.239 0.000 2.081 263 E HA -0.109 nan 4.350 nan 0.000 0.270 263 E C -0.481 176.115 176.600 -0.007 0.000 1.180 263 E CA -0.536 55.640 56.400 -0.373 0.000 0.926 263 E CB -0.018 29.177 29.700 -0.841 0.000 1.035 263 E HN 0.449 8.690 8.360 -0.198 0.000 0.418 264 W N 5.878 127.252 121.300 0.123 0.000 2.534 264 W HA -0.187 nan 4.660 nan 0.000 0.340 264 W C 0.100 176.774 176.519 0.258 0.000 1.352 264 W CA -0.238 57.218 57.345 0.185 0.000 1.305 264 W CB -0.766 28.813 29.460 0.199 0.000 1.299 264 W HN 0.070 8.148 8.180 -0.170 0.000 0.572 265 S N 2.891 118.822 115.700 0.385 0.000 3.590 265 S HA -0.408 nan 4.470 nan 0.000 0.527 265 S C -1.809 172.950 174.600 0.265 0.000 0.745 265 S CA 0.820 59.171 58.200 0.252 0.000 1.392 265 S CB 0.044 63.357 63.200 0.187 0.000 0.906 265 S HN 0.541 9.070 8.310 0.364 0.000 0.760 266 A N 0.000 122.946 122.820 0.211 0.000 2.254 266 A HA 0.000 nan 4.320 nan 0.000 0.244 266 A CA 0.000 52.151 52.037 0.190 0.000 0.836 266 A CB 0.000 19.113 19.000 0.189 0.000 0.831 266 A HN 0.000 8.251 8.150 0.168 0.000 0.486