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 1hv5_1_B DATA FIRST_RESID 101 DATA SEQUENCE MFVLSGGRWE KTDLTYRILR FPWQLVREQV RQTVAEALQV WSEVTPLTFT DATA SEQUENCE EVHEGRADIM IDFARYWHGD NLPFDGPGGI LAHAFFPKTH REGDVHFDYD DATA SEQUENCE ETWTIGDNQG TDLLQVAAHE FGHVLGLQHT TAAKALMSPF YTFRYPLSLS DATA SEQUENCE PDDRRGIQHL YGRP 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 175.986 176.300 -0.523 0.000 1.140 101 M CA 0.000 55.099 55.300 -0.335 0.000 0.988 101 M CB 0.000 32.311 32.600 -0.482 0.000 1.302 102 F N 0.691 120.706 119.950 0.109 0.000 2.588 102 F HA 0.731 5.258 4.527 0.000 0.000 0.310 102 F C -0.552 175.474 175.800 0.375 0.000 1.082 102 F CA -0.989 57.148 58.000 0.228 0.000 0.929 102 F CB 2.097 41.215 39.000 0.197 0.000 1.254 102 F HN -0.244 nan 8.300 nan 0.000 0.455 103 V N 2.672 122.916 119.914 0.549 0.000 2.789 103 V HA 0.370 4.490 4.120 0.000 0.000 0.311 103 V C -0.661 175.364 176.094 -0.116 0.000 1.073 103 V CA -0.883 61.562 62.300 0.242 0.000 0.921 103 V CB 2.345 34.220 31.823 0.087 0.000 1.009 103 V HN 0.640 nan 8.190 nan 0.000 0.426 104 L N 3.204 124.093 121.223 -0.556 0.000 2.295 104 L HA 0.500 4.840 4.340 0.000 0.000 0.288 104 L C 0.161 176.768 176.870 -0.438 0.000 1.079 104 L CA 0.365 54.681 54.840 -0.873 0.000 0.830 104 L CB 1.100 42.554 42.059 -1.009 0.000 1.200 104 L HN 0.827 nan 8.230 nan 0.000 0.438 105 S N 2.885 118.375 115.700 -0.351 0.000 2.756 105 S HA 0.576 5.046 4.470 0.000 0.000 0.303 105 S C 0.425 174.887 174.600 -0.229 0.000 1.135 105 S CA 0.218 58.253 58.200 -0.277 0.000 1.066 105 S CB 1.224 64.248 63.200 -0.293 0.000 1.008 105 S HN 0.940 nan 8.310 nan 0.000 0.482 106 G N 3.008 111.690 108.800 -0.197 0.000 2.225 106 G HA2 -0.001 3.959 3.960 0.000 0.000 0.264 106 G HA3 -0.001 3.959 3.960 0.000 0.000 0.264 106 G C 1.200 176.011 174.900 -0.149 0.000 1.060 106 G CA 0.551 45.559 45.100 -0.153 0.000 0.833 106 G HN 2.206 nan 8.290 nan 0.000 0.498 107 G N -1.294 107.396 108.800 -0.183 0.000 2.168 107 G HA2 -0.199 3.762 3.960 0.000 0.000 0.263 107 G HA3 -0.199 3.762 3.960 0.000 0.000 0.263 107 G C 0.302 175.083 174.900 -0.197 0.000 0.977 107 G CA 1.428 46.421 45.100 -0.179 0.000 0.659 107 G HN 1.692 nan 8.290 nan 0.000 0.533 108 R N -1.100 119.261 120.500 -0.232 0.000 2.686 108 R HA 0.528 4.868 4.340 0.000 0.000 0.283 108 R C -0.944 175.221 176.300 -0.224 0.000 0.978 108 R CA -1.244 54.754 56.100 -0.170 0.000 0.897 108 R CB 0.934 31.192 30.300 -0.070 0.000 1.192 108 R HN 0.099 nan 8.270 nan 0.000 0.457 109 W N 2.759 124.038 121.300 -0.034 0.000 2.419 109 W HA 0.226 4.886 4.660 0.000 0.000 0.312 109 W C 0.262 176.814 176.519 0.056 0.000 1.323 109 W CA 0.060 57.400 57.345 -0.008 0.000 1.293 109 W CB 0.889 30.292 29.460 -0.095 0.000 1.324 109 W HN 0.486 nan 8.180 nan 0.000 0.512 110 E N 2.596 122.957 120.200 0.269 0.000 2.249 110 E HA 0.351 4.701 4.350 0.000 0.000 0.263 110 E C -0.396 176.384 176.600 0.300 0.000 0.950 110 E CA -0.918 55.613 56.400 0.218 0.000 0.827 110 E CB 1.052 30.796 29.700 0.072 0.000 1.220 110 E HN 0.326 nan 8.360 nan 0.000 0.411 111 K N -0.647 119.870 120.400 0.195 0.000 2.126 111 K HA 0.340 4.660 4.320 0.000 0.000 0.257 111 K C 0.312 176.931 176.600 0.032 0.000 1.007 111 K CA -0.185 56.146 56.287 0.074 0.000 0.928 111 K CB 1.121 33.632 32.500 0.018 0.000 1.013 111 K HN 0.541 nan 8.250 nan 0.000 0.473 112 T N -2.920 111.592 114.554 -0.069 0.000 3.040 112 T HA 0.092 4.442 4.350 0.000 0.000 0.266 112 T C -0.451 174.109 174.700 -0.234 0.000 1.005 112 T CA -0.407 61.633 62.100 -0.100 0.000 0.906 112 T CB -0.029 68.794 68.868 -0.074 0.000 1.082 112 T HN 0.535 nan 8.240 nan 0.000 0.531 113 D N 2.338 122.616 120.400 -0.204 0.000 2.428 113 D HA 0.497 5.137 4.640 0.000 0.000 0.221 113 D C -0.622 175.582 176.300 -0.160 0.000 1.123 113 D CA -0.360 53.514 54.000 -0.211 0.000 0.869 113 D CB 1.601 42.302 40.800 -0.164 0.000 1.032 113 D HN 0.174 nan 8.370 nan 0.000 0.506 114 L N 1.499 122.594 121.223 -0.212 0.000 2.332 114 L HA 0.491 4.831 4.340 0.000 0.000 0.269 114 L C 0.957 177.892 176.870 0.107 0.000 1.016 114 L CA -0.591 54.223 54.840 -0.044 0.000 0.809 114 L CB 1.599 43.656 42.059 -0.004 0.000 1.280 114 L HN 0.308 nan 8.230 nan 0.000 0.447 115 T N -1.447 113.198 114.554 0.151 0.000 2.908 115 T HA 0.806 5.156 4.350 0.000 0.000 0.290 115 T C -0.972 173.875 174.700 0.244 0.000 1.034 115 T CA -0.598 61.602 62.100 0.167 0.000 1.010 115 T CB 1.776 70.669 68.868 0.041 0.000 1.068 115 T HN 0.481 nan 8.240 nan 0.000 0.481 116 Y N -0.837 119.453 120.300 -0.016 0.000 2.571 116 Y HA 0.846 5.396 4.550 0.000 0.000 0.341 116 Y C -0.910 174.946 175.900 -0.073 0.000 1.076 116 Y CA -1.616 56.447 58.100 -0.062 0.000 1.029 116 Y CB 1.588 39.961 38.460 -0.146 0.000 1.308 116 Y HN 1.026 nan 8.280 nan 0.000 0.461 117 R N 2.885 123.359 120.500 -0.043 0.000 2.564 117 R HA 0.686 5.026 4.340 0.000 0.000 0.284 117 R C -2.090 174.206 176.300 -0.007 0.000 1.031 117 R CA -0.655 55.366 56.100 -0.132 0.000 0.904 117 R CB 1.483 31.726 30.300 -0.096 0.000 1.199 117 R HN 0.909 nan 8.270 nan 0.000 0.443 118 I N 7.163 127.708 120.570 -0.041 0.000 2.291 118 I HA 0.095 4.265 4.170 0.000 0.000 0.292 118 I C 1.057 177.099 176.117 -0.125 0.000 1.064 118 I CA -0.362 60.882 61.300 -0.094 0.000 1.269 118 I CB 1.197 39.040 38.000 -0.261 0.000 1.418 118 I HN 0.683 nan 8.210 nan 0.000 0.485 119 L N 5.603 126.796 121.223 -0.049 0.000 2.023 119 L HA 0.057 4.397 4.340 0.000 0.000 0.205 119 L C 1.077 177.940 176.870 -0.010 0.000 1.073 119 L CA 1.245 56.086 54.840 0.001 0.000 0.745 119 L CB -0.264 41.821 42.059 0.042 0.000 0.900 119 L HN 0.569 nan 8.230 nan 0.000 0.435 120 R N -1.690 118.778 120.500 -0.054 0.000 2.808 120 R HA 0.521 4.861 4.340 0.000 0.000 0.272 120 R C -1.583 174.588 176.300 -0.215 0.000 0.995 120 R CA -0.708 55.387 56.100 -0.008 0.000 0.917 120 R CB 2.069 32.421 30.300 0.087 0.000 1.217 120 R HN -0.220 nan 8.270 nan 0.000 0.471 121 F N 1.311 121.233 119.950 -0.047 0.000 2.541 121 F HA 0.507 5.034 4.527 0.000 0.000 0.331 121 F C -1.729 173.773 175.800 -0.495 0.000 1.057 121 F CA -2.181 55.592 58.000 -0.380 0.000 0.975 121 F CB 1.177 40.047 39.000 -0.217 0.000 1.246 121 F HN 0.254 nan 8.300 nan 0.000 0.484 122 P HA 0.016 nan 4.420 nan 0.000 0.278 122 P C 0.212 177.431 177.300 -0.135 0.000 1.238 122 P CA -0.370 62.415 63.100 -0.525 0.000 0.794 122 P CB 0.886 32.058 31.700 -0.879 0.000 0.955 123 W N 2.851 124.115 121.300 -0.060 0.000 2.518 123 W HA -0.042 4.618 4.660 0.000 0.000 0.273 123 W C 0.748 177.247 176.519 -0.034 0.000 1.247 123 W CA 0.441 57.788 57.345 0.003 0.000 1.288 123 W CB -1.486 28.003 29.460 0.048 0.000 1.107 123 W HN 0.249 nan 8.180 nan 0.000 0.586 124 Q N 1.421 120.647 119.800 -0.957 0.000 2.226 124 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 124 Q C 0.884 176.691 176.000 -0.322 0.000 0.975 124 Q CA 1.147 56.444 55.803 -0.844 0.000 0.866 124 Q CB -0.382 27.764 28.738 -0.988 0.000 0.915 124 Q HN 0.304 nan 8.270 nan 0.000 0.440 125 L N -0.526 120.556 121.223 -0.235 0.000 2.322 125 L HA 0.452 4.792 4.340 0.000 0.000 0.269 125 L C -0.292 176.510 176.870 -0.114 0.000 1.012 125 L CA -1.414 53.340 54.840 -0.143 0.000 0.815 125 L CB 1.406 43.387 42.059 -0.130 0.000 1.295 125 L HN -0.234 nan 8.230 nan 0.000 0.438 126 V N 1.372 121.228 119.914 -0.097 0.000 2.811 126 V HA 0.119 4.239 4.120 0.000 0.000 0.302 126 V C 1.425 177.411 176.094 -0.181 0.000 1.063 126 V CA -0.177 62.054 62.300 -0.116 0.000 1.088 126 V CB 0.840 32.614 31.823 -0.081 0.000 0.982 126 V HN 0.717 nan 8.190 nan 0.000 0.485 127 R N 1.702 122.014 120.500 -0.313 0.000 2.081 127 R HA -0.174 4.166 4.340 0.000 0.000 0.235 127 R C 2.041 178.179 176.300 -0.269 0.000 1.131 127 R CA 1.523 57.280 56.100 -0.572 0.000 0.960 127 R CB -0.131 29.644 30.300 -0.875 0.000 0.856 127 R HN 0.781 nan 8.270 nan 0.000 0.436 128 E N 1.276 121.382 120.200 -0.156 0.000 2.118 128 E HA -0.228 4.122 4.350 0.000 0.000 0.195 128 E C 1.855 178.456 176.600 0.002 0.000 0.992 128 E CA 1.477 57.847 56.400 -0.050 0.000 0.804 128 E CB -0.031 29.644 29.700 -0.041 0.000 0.741 128 E HN 0.298 nan 8.360 nan 0.000 0.458 129 Q N -0.843 118.947 119.800 -0.016 0.000 2.245 129 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 129 Q C 1.899 177.922 176.000 0.039 0.000 0.955 129 Q CA 0.945 56.755 55.803 0.011 0.000 0.870 129 Q CB 0.271 29.004 28.738 -0.008 0.000 0.945 129 Q HN 0.216 nan 8.270 nan 0.000 0.461 130 V N 0.597 120.544 119.914 0.054 0.000 2.379 130 V HA -0.219 3.901 4.120 0.000 0.000 0.245 130 V C 2.219 178.426 176.094 0.188 0.000 1.044 130 V CA 1.704 64.075 62.300 0.119 0.000 1.036 130 V CB -0.479 31.494 31.823 0.249 0.000 0.664 130 V HN 0.333 nan 8.190 nan 0.000 0.453 131 R N -0.145 120.499 120.500 0.241 0.000 2.083 131 R HA -0.221 4.119 4.340 0.000 0.000 0.237 131 R C 2.426 178.835 176.300 0.183 0.000 1.137 131 R CA 1.888 58.139 56.100 0.251 0.000 0.951 131 R CB -0.431 30.005 30.300 0.226 0.000 0.851 131 R HN 0.590 nan 8.270 nan 0.000 0.434 132 Q N -0.354 119.523 119.800 0.127 0.000 2.061 132 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 132 Q C 2.144 178.200 176.000 0.094 0.000 0.984 132 Q CA 2.052 57.916 55.803 0.101 0.000 0.846 132 Q CB -0.137 28.645 28.738 0.072 0.000 0.902 132 Q HN 0.325 nan 8.270 nan 0.000 0.421 133 T N 0.441 115.045 114.554 0.084 0.000 2.708 133 T HA -0.131 4.219 4.350 0.000 0.000 0.266 133 T C 1.976 176.726 174.700 0.082 0.000 1.037 133 T CA 1.223 63.364 62.100 0.067 0.000 1.146 133 T CB -0.274 68.618 68.868 0.039 0.000 0.865 133 T HN 0.044 nan 8.240 nan 0.000 0.435 134 V N 1.577 121.561 119.914 0.117 0.000 2.287 134 V HA -0.214 3.906 4.120 0.000 0.000 0.248 134 V C 2.852 179.031 176.094 0.141 0.000 1.053 134 V CA 1.868 64.289 62.300 0.202 0.000 1.027 134 V CB -1.176 30.804 31.823 0.262 0.000 0.646 134 V HN 0.545 nan 8.190 nan 0.000 0.447 135 A N -0.736 122.146 122.820 0.103 0.000 1.908 135 A HA -0.316 4.004 4.320 0.000 0.000 0.218 135 A C 2.286 179.888 177.584 0.030 0.000 1.181 135 A CA 2.237 54.300 52.037 0.043 0.000 0.627 135 A CB -0.575 18.504 19.000 0.130 0.000 0.818 135 A HN 0.660 nan 8.150 nan 0.000 0.445 136 E N -0.327 119.907 120.200 0.057 0.000 2.106 136 E HA -0.089 4.261 4.350 0.000 0.000 0.192 136 E C 2.032 178.648 176.600 0.026 0.000 0.984 136 E CA 0.906 57.327 56.400 0.035 0.000 0.806 136 E CB -0.227 29.493 29.700 0.034 0.000 0.750 136 E HN 0.546 nan 8.360 nan 0.000 0.458 137 A N 0.481 123.350 122.820 0.082 0.000 2.066 137 A HA -0.080 4.240 4.320 0.000 0.000 0.218 137 A C 1.930 179.671 177.584 0.261 0.000 1.157 137 A CA 0.587 52.705 52.037 0.134 0.000 0.670 137 A CB -0.162 18.936 19.000 0.162 0.000 0.804 137 A HN 0.274 nan 8.150 nan 0.000 0.453 138 L N -0.683 120.609 121.223 0.115 0.000 2.162 138 L HA -0.019 4.321 4.340 0.000 0.000 0.205 138 L C 2.417 179.325 176.870 0.062 0.000 1.086 138 L CA 1.847 56.590 54.840 -0.161 0.000 0.778 138 L CB -0.878 40.743 42.059 -0.729 0.000 0.928 138 L HN 0.590 nan 8.230 nan 0.000 0.446 139 Q N -1.161 118.672 119.800 0.054 0.000 2.230 139 Q HA -0.129 4.212 4.340 0.000 0.000 0.202 139 Q C 2.174 178.180 176.000 0.011 0.000 0.963 139 Q CA 0.978 56.827 55.803 0.077 0.000 0.866 139 Q CB 0.171 28.936 28.738 0.045 0.000 0.931 139 Q HN 0.307 nan 8.270 nan 0.000 0.452 140 V N -0.128 119.722 119.914 -0.107 0.000 2.688 140 V HA -0.219 3.901 4.120 0.000 0.000 0.256 140 V C 0.855 176.748 176.094 -0.336 0.000 1.084 140 V CA 1.674 63.800 62.300 -0.289 0.000 1.103 140 V CB -0.322 31.210 31.823 -0.485 0.000 0.688 140 V HN 0.503 nan 8.190 nan 0.000 0.480 141 W N -0.431 120.896 121.300 0.045 0.000 2.640 141 W HA 0.058 4.718 4.660 0.000 0.000 0.271 141 W C 2.690 179.246 176.519 0.062 0.000 1.218 141 W CA 0.731 58.109 57.345 0.054 0.000 1.382 141 W CB -0.395 29.100 29.460 0.058 0.000 1.067 141 W HN 0.286 nan 8.180 nan 0.000 0.590 142 S N 0.123 116.011 115.700 0.313 0.000 2.515 142 S HA -0.081 4.389 4.470 0.000 0.000 0.231 142 S C 1.286 175.937 174.600 0.085 0.000 0.987 142 S CA 0.951 59.253 58.200 0.171 0.000 0.936 142 S CB -0.365 62.936 63.200 0.168 0.000 0.766 142 S HN 0.333 nan 8.310 nan 0.000 0.528 143 E N 1.240 121.483 120.200 0.072 0.000 2.072 143 E HA -0.071 4.279 4.350 0.000 0.000 0.191 143 E C 1.849 178.474 176.600 0.042 0.000 0.985 143 E CA 1.469 57.891 56.400 0.036 0.000 0.801 143 E CB -0.223 29.481 29.700 0.006 0.000 0.750 143 E HN 0.644 nan 8.360 nan 0.000 0.452 144 V N -0.871 119.083 119.914 0.065 0.000 3.577 144 V HA 0.147 4.267 4.120 0.000 0.000 0.294 144 V C 0.411 176.565 176.094 0.100 0.000 1.317 144 V CA 0.456 62.802 62.300 0.077 0.000 1.169 144 V CB -0.707 31.167 31.823 0.085 0.000 1.011 144 V HN 0.163 nan 8.190 nan 0.000 0.426 145 T N -3.728 110.880 114.554 0.090 0.000 2.812 145 T HA 0.578 4.928 4.350 0.000 0.000 0.294 145 T C -2.684 172.036 174.700 0.034 0.000 1.159 145 T CA -0.912 61.240 62.100 0.087 0.000 1.008 145 T CB 1.831 70.762 68.868 0.105 0.000 1.289 145 T HN 0.016 nan 8.240 nan 0.000 0.514 146 P HA 0.280 nan 4.420 nan 0.000 0.255 146 P C 0.497 177.735 177.300 -0.103 0.000 1.248 146 P CA -0.309 62.780 63.100 -0.018 0.000 0.807 146 P CB 0.037 31.745 31.700 0.014 0.000 1.150 147 L N 0.652 121.775 121.223 -0.168 0.000 2.529 147 L HA 0.065 4.405 4.340 0.000 0.000 0.287 147 L C 1.011 177.616 176.870 -0.442 0.000 1.241 147 L CA 1.009 55.605 54.840 -0.406 0.000 0.857 147 L CB 0.047 41.772 42.059 -0.557 0.000 1.113 147 L HN 0.083 nan 8.230 nan 0.000 0.504 148 T N 1.467 115.639 114.554 -0.636 0.000 2.971 148 T HA 0.588 4.938 4.350 0.000 0.000 0.304 148 T C -0.945 173.367 174.700 -0.647 0.000 1.038 148 T CA -0.601 61.230 62.100 -0.448 0.000 1.007 148 T CB 0.847 69.579 68.868 -0.227 0.000 1.055 148 T HN 0.186 nan 8.240 nan 0.000 0.451 149 F N 1.833 121.764 119.950 -0.031 0.000 2.532 149 F HA 0.706 5.233 4.527 0.000 0.000 0.321 149 F C 0.581 176.480 175.800 0.165 0.000 1.089 149 F CA -0.603 57.411 58.000 0.023 0.000 0.926 149 F CB 2.809 41.719 39.000 -0.149 0.000 1.168 149 F HN 0.589 nan 8.300 nan 0.000 0.459 150 T N 1.340 116.135 114.554 0.402 0.000 2.881 150 T HA 0.246 4.596 4.350 0.000 0.000 0.290 150 T C -1.008 173.667 174.700 -0.043 0.000 1.000 150 T CA -0.847 61.373 62.100 0.200 0.000 0.978 150 T CB 1.810 70.715 68.868 0.062 0.000 0.997 150 T HN 0.602 nan 8.240 nan 0.000 0.443 151 E N 2.656 122.650 120.200 -0.343 0.000 2.259 151 E HA 0.517 4.867 4.350 0.000 0.000 0.281 151 E C -0.309 175.957 176.600 -0.557 0.000 1.027 151 E CA -0.732 55.136 56.400 -0.886 0.000 0.838 151 E CB 0.750 29.930 29.700 -0.867 0.000 1.066 151 E HN 0.511 nan 8.360 nan 0.000 0.401 152 V N 2.090 121.652 119.914 -0.586 0.000 3.019 152 V HA 0.443 4.563 4.120 0.000 0.000 0.317 152 V C -0.458 175.265 176.094 -0.619 0.000 1.094 152 V CA -0.591 61.452 62.300 -0.428 0.000 1.000 152 V CB 1.648 33.358 31.823 -0.190 0.000 1.060 152 V HN 0.839 nan 8.190 nan 0.000 0.443 153 H N 0.675 119.719 119.070 -0.044 0.000 2.674 153 H HA 0.469 5.025 4.556 0.000 0.000 0.274 153 H C 0.155 175.484 175.328 0.003 0.000 1.121 153 H CA 0.248 56.288 56.048 -0.013 0.000 1.132 153 H CB 0.374 30.138 29.762 0.005 0.000 1.606 153 H HN 0.907 nan 8.280 nan 0.000 0.558 154 E N -0.942 119.287 120.200 0.048 0.000 2.437 154 E HA 0.491 4.841 4.350 0.000 0.000 0.280 154 E C -0.133 176.477 176.600 0.016 0.000 1.044 154 E CA -1.098 55.328 56.400 0.043 0.000 0.826 154 E CB 1.403 31.135 29.700 0.054 0.000 1.358 154 E HN 0.149 nan 8.360 nan 0.000 0.459 155 G N 0.703 109.516 108.800 0.021 0.000 2.806 155 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 155 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 155 G C -0.768 174.136 174.900 0.008 0.000 1.387 155 G CA -0.071 45.039 45.100 0.017 0.000 0.884 155 G HN 0.586 nan 8.290 nan 0.000 0.560 156 R N 0.015 120.523 120.500 0.013 0.000 2.368 156 R HA 0.651 4.991 4.340 0.000 0.000 0.302 156 R C 0.687 176.994 176.300 0.011 0.000 1.002 156 R CA 0.070 56.175 56.100 0.008 0.000 0.929 156 R CB 1.447 31.759 30.300 0.020 0.000 1.073 156 R HN 1.010 nan 8.270 nan 0.000 0.464 157 A N 1.285 124.109 122.820 0.008 0.000 2.284 157 A HA 0.248 4.568 4.320 0.000 0.000 0.317 157 A C 0.197 177.804 177.584 0.039 0.000 1.120 157 A CA -0.676 51.372 52.037 0.018 0.000 0.900 157 A CB 0.617 19.622 19.000 0.008 0.000 1.319 157 A HN 0.728 nan 8.150 nan 0.000 0.494 158 D N -0.526 119.909 120.400 0.058 0.000 2.183 158 D HA 0.032 4.673 4.640 0.000 0.000 0.203 158 D C 0.053 176.390 176.300 0.062 0.000 0.969 158 D CA 1.577 55.614 54.000 0.063 0.000 0.842 158 D CB 0.061 40.907 40.800 0.076 0.000 0.957 158 D HN 0.415 nan 8.370 nan 0.000 0.484 159 I N 1.397 122.008 120.570 0.069 0.000 2.439 159 I HA 0.156 4.326 4.170 0.000 0.000 0.285 159 I C -0.481 175.667 176.117 0.052 0.000 1.021 159 I CA -0.406 60.917 61.300 0.037 0.000 1.091 159 I CB 1.851 39.836 38.000 -0.025 0.000 1.242 159 I HN -0.334 nan 8.210 nan 0.000 0.439 160 M N 7.396 127.007 119.600 0.018 0.000 2.101 160 M HA 0.513 4.993 4.480 0.000 0.000 0.340 160 M C -0.584 175.762 176.300 0.077 0.000 1.057 160 M CA -0.361 54.963 55.300 0.039 0.000 0.984 160 M CB 1.470 34.076 32.600 0.011 0.000 1.560 160 M HN 0.391 nan 8.290 nan 0.000 0.435 161 I N 2.425 123.077 120.570 0.137 0.000 2.377 161 I HA 0.377 4.547 4.170 0.000 0.000 0.293 161 I C -0.308 175.927 176.117 0.196 0.000 0.987 161 I CA -0.272 61.147 61.300 0.199 0.000 1.185 161 I CB 1.665 39.837 38.000 0.286 0.000 1.341 161 I HN 0.517 nan 8.210 nan 0.000 0.455 162 D N 4.722 125.273 120.400 0.252 0.000 2.596 162 D HA 0.492 5.132 4.640 0.000 0.000 0.234 162 D C -1.569 174.797 176.300 0.110 0.000 1.181 162 D CA -0.381 53.734 54.000 0.192 0.000 0.856 162 D CB 1.850 42.704 40.800 0.090 0.000 1.498 162 D HN 0.140 nan 8.370 nan 0.000 0.446 163 F N 1.088 121.073 119.950 0.059 0.000 2.426 163 F HA 0.737 5.264 4.527 0.000 0.000 0.348 163 F C 0.486 176.297 175.800 0.019 0.000 1.124 163 F CA -0.261 57.806 58.000 0.111 0.000 1.008 163 F CB 1.844 40.942 39.000 0.162 0.000 1.139 163 F HN 0.386 nan 8.300 nan 0.000 0.452 164 A N 4.648 127.527 122.820 0.098 0.000 2.583 164 A HA 0.890 5.210 4.320 0.000 0.000 0.289 164 A C -0.656 176.938 177.584 0.017 0.000 1.151 164 A CA -0.875 51.101 52.037 -0.101 0.000 0.695 164 A CB 1.925 20.569 19.000 -0.593 0.000 1.290 164 A HN 0.735 nan 8.150 nan 0.000 0.419 165 R N -1.436 119.049 120.500 -0.025 0.000 3.322 165 R HA 0.406 4.746 4.340 0.000 0.000 0.189 165 R C 0.774 177.110 176.300 0.060 0.000 1.510 165 R CA -0.534 55.602 56.100 0.061 0.000 0.827 165 R CB -0.616 29.801 30.300 0.194 0.000 1.856 165 R HN 0.708 nan 8.270 nan 0.000 0.497 166 Y N 0.450 120.888 120.300 0.229 0.000 1.956 166 Y HA -0.232 4.318 4.550 0.000 0.000 0.258 166 Y C 0.837 176.711 175.900 -0.043 0.000 1.152 166 Y CA 1.672 59.817 58.100 0.074 0.000 1.093 166 Y CB -0.013 38.642 38.460 0.325 0.000 0.945 166 Y HN 0.252 nan 8.280 nan 0.000 0.488 167 W N 0.545 122.079 121.300 0.390 0.000 2.538 167 W HA 0.225 4.885 4.660 0.000 0.000 0.322 167 W C -0.338 176.292 176.519 0.185 0.000 1.028 167 W CA -0.481 56.964 57.345 0.167 0.000 1.228 167 W CB 0.935 30.461 29.460 0.110 0.000 1.356 167 W HN 0.289 nan 8.180 nan 0.000 0.452 168 H N 0.833 119.993 119.070 0.151 0.000 2.575 168 H HA 0.312 4.868 4.556 0.000 0.000 0.256 168 H C 1.122 176.486 175.328 0.060 0.000 1.162 168 H CA -0.436 55.667 56.048 0.091 0.000 0.969 168 H CB 0.298 30.064 29.762 0.006 0.000 1.796 168 H HN 0.670 nan 8.280 nan 0.000 0.607 169 G N 2.530 111.316 108.800 -0.025 0.000 2.203 169 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 169 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 169 G C -0.252 174.592 174.900 -0.092 0.000 1.058 169 G CA 0.258 45.345 45.100 -0.023 0.000 0.781 169 G HN 0.641 nan 8.290 nan 0.000 0.496 170 D N -1.178 119.087 120.400 -0.225 0.000 2.755 170 D HA 0.095 4.735 4.640 0.000 0.000 0.293 170 D C 0.515 176.600 176.300 -0.359 0.000 1.642 170 D CA 0.264 54.087 54.000 -0.294 0.000 0.825 170 D CB -1.524 39.031 40.800 -0.409 0.000 1.303 170 D HN 0.915 nan 8.370 nan 0.000 0.434 171 N N 0.273 118.844 118.700 -0.215 0.000 2.702 171 N HA -0.245 4.495 4.740 0.000 0.000 0.255 171 N C -0.647 174.709 175.510 -0.257 0.000 0.983 171 N CA 0.612 53.573 53.050 -0.149 0.000 0.768 171 N CB -1.359 37.067 38.487 -0.101 0.000 0.918 171 N HN 0.341 nan 8.380 nan 0.000 0.540 172 L N -1.381 119.621 121.223 -0.370 0.000 2.745 172 L HA 0.388 4.728 4.340 0.000 0.000 0.296 172 L C -2.342 174.285 176.870 -0.404 0.000 1.362 172 L CA -1.579 53.017 54.840 -0.407 0.000 0.724 172 L CB 0.814 42.479 42.059 -0.656 0.000 1.069 172 L HN 0.147 nan 8.230 nan 0.000 0.535 173 P HA 0.015 nan 4.420 nan 0.000 0.265 173 P C -0.123 176.933 177.300 -0.407 0.000 1.187 173 P CA 0.191 62.938 63.100 -0.589 0.000 0.766 173 P CB 0.595 31.648 31.700 -1.078 0.000 0.820 174 F N 1.809 121.614 119.950 -0.242 0.000 2.362 174 F HA 0.188 4.715 4.527 0.000 0.000 0.311 174 F C 1.404 176.928 175.800 -0.459 0.000 1.161 174 F CA -0.135 57.685 58.000 -0.300 0.000 1.085 174 F CB 0.181 38.989 39.000 -0.320 0.000 1.311 174 F HN 0.308 nan 8.300 nan 0.000 0.524 175 D N -1.227 119.121 120.400 -0.087 0.000 2.720 175 D HA 0.408 5.048 4.640 0.000 0.000 0.285 175 D C 0.582 176.847 176.300 -0.058 0.000 1.359 175 D CA 0.069 54.019 54.000 -0.084 0.000 0.818 175 D CB 0.009 40.814 40.800 0.009 0.000 1.108 175 D HN 0.773 nan 8.370 nan 0.000 0.474 176 G N 0.963 109.646 108.800 -0.194 0.000 2.645 176 G HA2 -0.219 3.741 3.960 0.000 0.000 0.239 176 G HA3 -0.219 3.741 3.960 0.000 0.000 0.239 176 G C -2.486 172.376 174.900 -0.063 0.000 1.331 176 G CA -0.788 44.292 45.100 -0.033 0.000 0.890 176 G HN 0.305 nan 8.290 nan 0.000 0.572 177 P HA 0.396 nan 4.420 nan 0.000 0.265 177 P C 1.000 178.247 177.300 -0.088 0.000 1.187 177 P CA 2.061 65.110 63.100 -0.085 0.000 0.766 177 P CB 0.345 32.018 31.700 -0.046 0.000 0.820 178 G N 1.609 110.327 108.800 -0.137 0.000 2.697 178 G HA2 0.182 4.142 3.960 0.000 0.000 0.240 178 G HA3 0.182 4.142 3.960 0.000 0.000 0.240 178 G C 0.442 175.297 174.900 -0.074 0.000 1.346 178 G CA 0.125 45.167 45.100 -0.097 0.000 0.887 178 G HN 1.006 nan 8.290 nan 0.000 0.569 179 G N -1.031 107.755 108.800 -0.024 0.000 2.556 179 G HA2 -0.017 3.943 3.960 0.000 0.000 0.283 179 G HA3 -0.017 3.943 3.960 0.000 0.000 0.283 179 G C 0.441 175.332 174.900 -0.014 0.000 1.177 179 G CA 0.635 45.736 45.100 0.001 0.000 0.978 179 G HN 1.836 nan 8.290 nan 0.000 0.554 180 I N 2.412 122.983 120.570 0.001 0.000 2.556 180 I HA 0.216 4.386 4.170 0.000 0.000 0.284 180 I C 1.773 177.828 176.117 -0.103 0.000 1.114 180 I CA 0.275 61.584 61.300 0.015 0.000 1.418 180 I CB 0.591 38.678 38.000 0.144 0.000 1.394 180 I HN 0.492 nan 8.210 nan 0.000 0.552 181 L N 4.820 125.978 121.223 -0.108 0.000 2.425 181 L HA 0.407 4.747 4.340 0.000 0.000 0.215 181 L C 0.807 177.583 176.870 -0.156 0.000 1.065 181 L CA 0.323 55.069 54.840 -0.156 0.000 0.842 181 L CB -0.051 41.943 42.059 -0.108 0.000 1.033 181 L HN 0.783 nan 8.230 nan 0.000 0.474 182 A N -0.834 121.916 122.820 -0.117 0.000 2.515 182 A HA 0.633 4.953 4.320 0.000 0.000 0.292 182 A C -1.564 176.020 177.584 0.000 0.000 1.065 182 A CA -0.512 51.403 52.037 -0.205 0.000 0.641 182 A CB 1.016 19.791 19.000 -0.375 0.000 1.306 182 A HN 0.361 nan 8.150 nan 0.000 0.441 183 H N -1.775 117.291 119.070 -0.006 0.000 2.987 183 H HA 0.799 5.355 4.556 0.000 0.000 0.316 183 H C -0.874 174.339 175.328 -0.192 0.000 1.380 183 H CA -0.646 55.363 56.048 -0.064 0.000 1.160 183 H CB 1.353 31.121 29.762 0.010 0.000 1.865 183 H HN 1.742 nan 8.280 nan 0.000 0.521 184 A N 1.659 124.420 122.820 -0.099 0.000 2.449 184 A HA 0.704 5.024 4.320 0.000 0.000 0.302 184 A C -1.480 175.842 177.584 -0.436 0.000 1.048 184 A CA -0.579 51.269 52.037 -0.315 0.000 0.708 184 A CB 1.480 20.280 19.000 -0.333 0.000 1.274 184 A HN 0.702 nan 8.150 nan 0.000 0.410 185 F N -1.046 118.486 119.950 -0.697 0.000 2.668 185 F HA 0.800 5.327 4.527 0.000 0.000 0.309 185 F C -1.860 173.522 175.800 -0.698 0.000 1.117 185 F CA -1.655 55.902 58.000 -0.739 0.000 0.951 185 F CB 1.109 39.813 39.000 -0.493 0.000 1.323 185 F HN 0.333 nan 8.300 nan 0.000 0.451 186 F N 2.556 122.427 119.950 -0.131 0.000 2.313 186 F HA 0.493 5.020 4.527 0.000 0.000 0.369 186 F C -2.279 173.537 175.800 0.028 0.000 1.109 186 F CA -2.150 55.752 58.000 -0.163 0.000 1.132 186 F CB 0.857 39.810 39.000 -0.078 0.000 1.291 186 F HN 0.145 nan 8.300 nan 0.000 0.496 187 P HA 0.081 nan 4.420 nan 0.000 0.267 187 P C 0.401 177.833 177.300 0.220 0.000 1.205 187 P CA -0.180 63.115 63.100 0.325 0.000 0.765 187 P CB 1.034 32.918 31.700 0.307 0.000 0.828 188 K N 1.360 121.872 120.400 0.188 0.000 1.974 188 K HA -0.197 4.123 4.320 0.000 0.000 0.231 188 K C 1.754 178.390 176.600 0.060 0.000 1.035 188 K CA 2.254 58.602 56.287 0.101 0.000 1.044 188 K CB -1.176 31.367 32.500 0.071 0.000 0.738 188 K HN 0.403 nan 8.250 nan 0.000 0.447 189 T N 1.405 115.975 114.554 0.028 0.000 3.309 189 T HA -0.117 4.233 4.350 0.000 0.000 0.265 189 T C -0.515 173.987 174.700 -0.330 0.000 1.194 189 T CA 0.609 62.635 62.100 -0.123 0.000 1.037 189 T CB -0.445 68.354 68.868 -0.116 0.000 0.917 189 T HN 0.190 nan 8.240 nan 0.000 0.558 190 H N 1.348 120.451 119.070 0.054 0.000 3.149 190 H HA 0.213 4.769 4.556 0.000 0.000 0.334 190 H C -0.345 175.002 175.328 0.031 0.000 1.000 190 H CA -0.748 55.325 56.048 0.041 0.000 1.415 190 H CB 1.040 30.829 29.762 0.046 0.000 1.819 190 H HN 0.329 nan 8.280 nan 0.000 0.486 191 R N 2.326 122.895 120.500 0.114 0.000 3.688 191 R HA 0.119 4.459 4.340 0.000 0.000 0.194 191 R C -0.357 175.986 176.300 0.073 0.000 1.677 191 R CA -0.036 56.103 56.100 0.066 0.000 1.351 191 R CB -0.481 29.839 30.300 0.034 0.000 1.338 191 R HN 0.692 nan 8.270 nan 0.000 0.731 192 E N 0.121 120.371 120.200 0.084 0.000 2.430 192 E HA 0.508 4.858 4.350 0.000 0.000 0.279 192 E C -1.215 175.426 176.600 0.069 0.000 1.003 192 E CA -1.341 55.095 56.400 0.061 0.000 0.801 192 E CB 1.377 31.102 29.700 0.042 0.000 1.313 192 E HN 0.255 nan 8.360 nan 0.000 0.459 193 G N 0.867 109.703 108.800 0.059 0.000 2.372 193 G HA2 0.448 4.408 3.960 0.000 0.000 0.323 193 G HA3 0.448 4.408 3.960 0.000 0.000 0.323 193 G C -1.164 173.609 174.900 -0.211 0.000 1.152 193 G CA -0.479 44.653 45.100 0.053 0.000 0.906 193 G HN 0.385 nan 8.290 nan 0.000 0.460 194 D N 0.901 120.958 120.400 -0.572 0.000 2.256 194 D HA 0.443 5.083 4.640 0.000 0.000 0.240 194 D C -0.423 175.474 176.300 -0.672 0.000 1.062 194 D CA -0.089 53.506 54.000 -0.674 0.000 0.832 194 D CB 2.214 42.366 40.800 -1.080 0.000 1.135 194 D HN 0.095 nan 8.370 nan 0.000 0.484 195 V N 3.526 123.204 119.914 -0.393 0.000 2.407 195 V HA 0.324 4.444 4.120 0.000 0.000 0.291 195 V C -0.551 175.393 176.094 -0.250 0.000 1.018 195 V CA -0.685 61.417 62.300 -0.330 0.000 0.842 195 V CB 1.219 32.964 31.823 -0.131 0.000 0.996 195 V HN 0.512 nan 8.190 nan 0.000 0.426 196 H N 4.388 123.343 119.070 -0.192 0.000 2.547 196 H HA 0.583 5.139 4.556 0.000 0.000 0.342 196 H C -1.219 173.809 175.328 -0.500 0.000 1.048 196 H CA -0.602 55.340 56.048 -0.177 0.000 1.204 196 H CB 1.738 31.625 29.762 0.208 0.000 1.493 196 H HN 0.504 nan 8.280 nan 0.000 0.511 197 F N 1.107 120.805 119.950 -0.419 0.000 2.422 197 F HA 0.092 4.619 4.527 0.000 0.000 0.333 197 F C 0.680 176.118 175.800 -0.603 0.000 1.095 197 F CA -0.790 56.786 58.000 -0.707 0.000 1.038 197 F CB 1.043 39.059 39.000 -1.639 0.000 1.156 197 F HN 0.523 nan 8.300 nan 0.000 0.483 198 D N 2.150 122.238 120.400 -0.519 0.000 2.352 198 D HA -0.057 4.583 4.640 0.000 0.000 0.245 198 D C 0.803 177.213 176.300 0.183 0.000 1.224 198 D CA 0.125 53.677 54.000 -0.745 0.000 0.879 198 D CB 0.174 40.322 40.800 -1.086 0.000 1.057 198 D HN 0.604 nan 8.370 nan 0.000 0.491 199 Y N 3.256 123.662 120.300 0.176 0.000 2.365 199 Y HA -0.222 4.328 4.550 0.000 0.000 0.287 199 Y C 1.112 177.215 175.900 0.339 0.000 1.162 199 Y CA 1.387 59.744 58.100 0.427 0.000 1.260 199 Y CB 0.413 39.061 38.460 0.313 0.000 0.976 199 Y HN 0.364 nan 8.280 nan 0.000 0.548 200 D N 0.235 120.726 120.400 0.150 0.000 2.349 200 D HA -0.035 4.605 4.640 0.000 0.000 0.224 200 D C 0.343 176.566 176.300 -0.129 0.000 1.029 200 D CA 0.452 54.471 54.000 0.032 0.000 0.879 200 D CB -0.030 40.783 40.800 0.023 0.000 0.906 200 D HN 0.380 nan 8.370 nan 0.000 0.528 201 E N 0.126 120.143 120.200 -0.306 0.000 2.345 201 E HA 0.168 4.518 4.350 0.000 0.000 0.259 201 E C 0.096 176.274 176.600 -0.703 0.000 1.117 201 E CA -0.006 55.992 56.400 -0.671 0.000 0.913 201 E CB 0.524 29.427 29.700 -1.328 0.000 1.057 201 E HN -0.186 nan 8.360 nan 0.000 0.432 202 T N 2.083 116.277 114.554 -0.600 0.000 2.997 202 T HA 0.157 4.507 4.350 0.000 0.000 0.311 202 T C -0.364 174.011 174.700 -0.542 0.000 1.079 202 T CA -0.356 61.474 62.100 -0.451 0.000 0.982 202 T CB -0.443 68.262 68.868 -0.272 0.000 1.032 202 T HN 0.181 nan 8.240 nan 0.000 0.581 203 W N 3.305 124.423 121.300 -0.304 0.000 2.253 203 W HA 0.379 5.039 4.660 0.000 0.000 0.322 203 W C 1.102 177.482 176.519 -0.232 0.000 1.342 203 W CA -0.474 56.725 57.345 -0.243 0.000 1.218 203 W CB 0.481 29.797 29.460 -0.240 0.000 1.205 203 W HN 0.524 nan 8.180 nan 0.000 0.551 204 T N 0.885 115.497 114.554 0.096 0.000 2.838 204 T HA 0.663 5.013 4.350 0.000 0.000 0.292 204 T C -1.103 173.665 174.700 0.114 0.000 1.113 204 T CA -0.992 61.128 62.100 0.035 0.000 1.008 204 T CB 1.938 70.788 68.868 -0.031 0.000 1.259 204 T HN 0.473 nan 8.240 nan 0.000 0.520 205 I N 0.608 121.224 120.570 0.077 0.000 2.714 205 I HA 0.543 4.713 4.170 0.000 0.000 0.276 205 I C 0.563 176.731 176.117 0.085 0.000 1.196 205 I CA 0.085 61.459 61.300 0.124 0.000 1.068 205 I CB -0.024 38.026 38.000 0.083 0.000 1.291 205 I HN 1.251 nan 8.210 nan 0.000 0.530 206 G N 4.066 112.929 108.800 0.105 0.000 2.143 206 G HA2 -0.197 3.763 3.960 0.000 0.000 0.175 206 G HA3 -0.197 3.763 3.960 0.000 0.000 0.175 206 G C -0.613 174.223 174.900 -0.106 0.000 1.004 206 G CA 0.067 45.047 45.100 -0.200 0.000 0.671 206 G HN 0.669 nan 8.290 nan 0.000 0.512 207 D N 0.498 120.854 120.400 -0.073 0.000 2.481 207 D HA 0.385 5.025 4.640 0.000 0.000 0.246 207 D C 1.337 177.246 176.300 -0.650 0.000 1.109 207 D CA -0.453 53.379 54.000 -0.281 0.000 0.845 207 D CB 0.494 41.191 40.800 -0.171 0.000 1.160 207 D HN 0.038 nan 8.370 nan 0.000 0.534 208 N N 3.148 121.196 118.700 -1.086 0.000 2.680 208 N HA -0.196 4.544 4.740 0.000 0.000 0.197 208 N C 0.769 175.952 175.510 -0.546 0.000 1.288 208 N CA 0.726 52.972 53.050 -1.341 0.000 0.924 208 N CB 0.138 38.025 38.487 -1.001 0.000 1.025 208 N HN 0.549 nan 8.380 nan 0.000 0.447 209 Q N -0.870 118.719 119.800 -0.352 0.000 2.387 209 Q HA 0.313 4.653 4.340 0.000 0.000 0.212 209 Q C 1.296 177.211 176.000 -0.142 0.000 0.925 209 Q CA 0.743 56.427 55.803 -0.197 0.000 0.901 209 Q CB -0.714 27.930 28.738 -0.156 0.000 1.020 209 Q HN 0.127 nan 8.270 nan 0.000 0.545 210 G N 0.324 109.034 108.800 -0.150 0.000 2.666 210 G HA2 0.450 4.410 3.960 0.000 0.000 0.207 210 G HA3 0.450 4.410 3.960 0.000 0.000 0.207 210 G C -0.778 174.057 174.900 -0.109 0.000 1.481 210 G CA -0.159 44.853 45.100 -0.147 0.000 1.071 210 G HN 0.187 nan 8.290 nan 0.000 0.572 211 T N 0.553 114.969 114.554 -0.229 0.000 2.809 211 T HA 0.350 4.700 4.350 0.000 0.000 0.296 211 T C -0.964 173.691 174.700 -0.075 0.000 1.015 211 T CA -0.240 61.652 62.100 -0.347 0.000 0.954 211 T CB 1.414 69.797 68.868 -0.809 0.000 0.950 211 T HN 0.453 nan 8.240 nan 0.000 0.450 212 D N 2.470 122.982 120.400 0.187 0.000 2.382 212 D HA 0.077 4.717 4.640 0.000 0.000 0.259 212 D C 1.130 177.639 176.300 0.348 0.000 1.224 212 D CA -0.476 53.752 54.000 0.379 0.000 0.894 212 D CB 0.717 41.917 40.800 0.668 0.000 1.127 212 D HN 0.292 nan 8.370 nan 0.000 0.487 213 L N 5.185 126.620 121.223 0.352 0.000 2.201 213 L HA 0.004 4.344 4.340 0.000 0.000 0.212 213 L C 1.614 178.495 176.870 0.018 0.000 1.105 213 L CA 1.305 56.232 54.840 0.145 0.000 0.775 213 L CB -0.376 41.630 42.059 -0.089 0.000 0.913 213 L HN 0.668 nan 8.230 nan 0.000 0.440 214 L N -0.941 120.345 121.223 0.105 0.000 2.017 214 L HA -0.250 4.090 4.340 0.000 0.000 0.208 214 L C 2.470 179.364 176.870 0.041 0.000 1.073 214 L CA 1.803 56.675 54.840 0.053 0.000 0.745 214 L CB -0.198 41.910 42.059 0.082 0.000 0.894 214 L HN 0.459 nan 8.230 nan 0.000 0.432 215 Q N -1.198 118.669 119.800 0.113 0.000 2.079 215 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 215 Q C 2.131 178.243 176.000 0.188 0.000 0.974 215 Q CA 1.496 57.380 55.803 0.135 0.000 0.840 215 Q CB 0.024 28.910 28.738 0.246 0.000 0.898 215 Q HN 0.387 nan 8.270 nan 0.000 0.430 216 V N 0.772 120.809 119.914 0.204 0.000 2.427 216 V HA -0.239 3.881 4.120 0.000 0.000 0.248 216 V C 2.157 178.403 176.094 0.254 0.000 1.051 216 V CA 1.656 64.108 62.300 0.253 0.000 1.048 216 V CB -0.911 31.128 31.823 0.360 0.000 0.666 216 V HN 0.374 nan 8.190 nan 0.000 0.456 217 A N 0.386 123.274 122.820 0.113 0.000 1.841 217 A HA -0.093 4.227 4.320 0.000 0.000 0.214 217 A C 2.474 179.820 177.584 -0.397 0.000 1.195 217 A CA 2.021 53.945 52.037 -0.188 0.000 0.611 217 A CB -0.996 17.787 19.000 -0.361 0.000 0.835 217 A HN 0.551 nan 8.150 nan 0.000 0.443 218 A N -0.960 121.824 122.820 -0.060 0.000 1.948 218 A HA -0.253 4.067 4.320 0.000 0.000 0.220 218 A C 2.028 179.835 177.584 0.372 0.000 1.177 218 A CA 2.389 54.537 52.037 0.184 0.000 0.636 218 A CB -0.906 18.128 19.000 0.057 0.000 0.815 218 A HN 0.824 nan 8.150 nan 0.000 0.449 219 H N -0.553 118.611 119.070 0.157 0.000 2.363 219 H HA -0.031 4.525 4.556 0.000 0.000 0.301 219 H C 1.918 177.304 175.328 0.098 0.000 1.074 219 H CA 1.699 57.850 56.048 0.171 0.000 1.354 219 H CB 0.080 29.924 29.762 0.136 0.000 1.397 219 H HN 0.367 nan 8.280 nan 0.000 0.516 220 E N -0.055 120.157 120.200 0.020 0.000 2.150 220 E HA -0.111 4.239 4.350 0.000 0.000 0.193 220 E C 1.842 178.429 176.600 -0.022 0.000 0.985 220 E CA 0.503 56.869 56.400 -0.057 0.000 0.814 220 E CB -0.272 29.257 29.700 -0.284 0.000 0.752 220 E HN 0.500 nan 8.360 nan 0.000 0.466 221 F N 0.602 120.538 119.950 -0.023 0.000 2.365 221 F HA 0.047 4.574 4.527 0.000 0.000 0.300 221 F C 2.353 177.910 175.800 -0.405 0.000 1.090 221 F CA 0.788 58.695 58.000 -0.155 0.000 1.408 221 F CB -1.146 37.803 39.000 -0.085 0.000 1.060 221 F HN 0.040 nan 8.300 nan 0.000 0.534 222 G N -0.989 107.629 108.800 -0.304 0.000 2.394 222 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 222 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 222 G C 1.670 176.298 174.900 -0.453 0.000 1.165 222 G CA 0.559 45.171 45.100 -0.813 0.000 0.784 222 G HN 0.296 nan 8.290 nan 0.000 0.535 223 H N -0.116 118.791 119.070 -0.271 0.000 2.290 223 H HA -0.047 4.509 4.556 0.000 0.000 0.298 223 H C 2.788 178.075 175.328 -0.069 0.000 1.087 223 H CA 1.430 57.364 56.048 -0.189 0.000 1.291 223 H CB -0.748 28.880 29.762 -0.224 0.000 1.369 223 H HN 0.147 nan 8.280 nan 0.000 0.492 224 V N 1.063 121.020 119.914 0.071 0.000 2.720 224 V HA -0.168 3.952 4.120 0.000 0.000 0.256 224 V C 1.794 178.064 176.094 0.294 0.000 1.082 224 V CA 0.981 63.380 62.300 0.165 0.000 1.101 224 V CB -0.383 31.479 31.823 0.065 0.000 0.693 224 V HN 0.132 nan 8.190 nan 0.000 0.479 225 L N 0.244 121.507 121.223 0.068 0.000 2.591 225 L HA 0.401 4.741 4.340 0.000 0.000 0.228 225 L C 1.748 178.686 176.870 0.114 0.000 1.133 225 L CA 1.291 56.163 54.840 0.053 0.000 0.880 225 L CB -0.250 41.705 42.059 -0.173 0.000 1.033 225 L HN 0.459 nan 8.230 nan 0.000 0.450 226 G N -1.735 107.131 108.800 0.110 0.000 2.211 226 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 226 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 226 G C 0.044 174.939 174.900 -0.008 0.000 0.997 226 G CA -0.372 44.753 45.100 0.042 0.000 0.652 226 G HN 0.090 nan 8.290 nan 0.000 0.500 227 L N 0.837 122.014 121.223 -0.077 0.000 2.395 227 L HA 0.767 5.107 4.340 0.000 0.000 0.269 227 L C 0.641 177.464 176.870 -0.077 0.000 1.133 227 L CA -0.160 54.611 54.840 -0.114 0.000 0.812 227 L CB 1.322 43.233 42.059 -0.248 0.000 1.125 227 L HN 0.299 nan 8.230 nan 0.000 0.452 228 Q N 0.442 120.225 119.800 -0.029 0.000 2.576 228 Q HA 0.435 4.775 4.340 0.000 0.000 0.249 228 Q C -0.660 175.379 176.000 0.065 0.000 1.041 228 Q CA -0.546 55.262 55.803 0.008 0.000 0.928 228 Q CB 0.819 29.576 28.738 0.031 0.000 1.302 228 Q HN 0.504 nan 8.270 nan 0.000 0.504 229 H N -0.954 118.165 119.070 0.082 0.000 2.671 229 H HA 0.422 4.978 4.556 0.000 0.000 0.372 229 H C -0.261 175.116 175.328 0.081 0.000 1.227 229 H CA 0.196 56.298 56.048 0.090 0.000 1.426 229 H CB 0.829 30.663 29.762 0.120 0.000 1.480 229 H HN 0.625 nan 8.280 nan 0.000 0.611 230 T N -2.415 112.272 114.554 0.221 0.000 2.841 230 T HA 0.222 4.572 4.350 0.000 0.000 0.296 230 T C 0.615 175.383 174.700 0.113 0.000 1.166 230 T CA -0.525 61.660 62.100 0.143 0.000 1.007 230 T CB 1.552 70.493 68.868 0.121 0.000 1.253 230 T HN 0.675 nan 8.240 nan 0.000 0.511 231 T N -2.172 112.438 114.554 0.094 0.000 3.040 231 T HA 0.595 4.945 4.350 0.000 0.000 0.266 231 T C 1.029 175.768 174.700 0.064 0.000 1.005 231 T CA 0.090 62.239 62.100 0.082 0.000 0.906 231 T CB -0.246 68.670 68.868 0.080 0.000 1.082 231 T HN 1.082 nan 8.240 nan 0.000 0.531 232 A N 1.231 124.088 122.820 0.061 0.000 2.536 232 A HA 0.667 4.987 4.320 0.000 0.000 0.234 232 A C 1.919 179.527 177.584 0.038 0.000 1.076 232 A CA 0.240 52.304 52.037 0.046 0.000 0.769 232 A CB -0.446 18.582 19.000 0.047 0.000 1.020 232 A HN 0.616 nan 8.150 nan 0.000 0.508 233 A N 1.407 124.241 122.820 0.024 0.000 1.834 233 A HA -0.069 4.251 4.320 0.000 0.000 0.216 233 A C 1.403 178.993 177.584 0.009 0.000 1.203 233 A CA 1.796 53.840 52.037 0.013 0.000 0.621 233 A CB -0.451 18.551 19.000 0.003 0.000 0.841 233 A HN 0.876 nan 8.150 nan 0.000 0.446 234 K N 0.014 120.415 120.400 0.002 0.000 2.559 234 K HA 0.629 4.949 4.320 0.000 0.000 0.236 234 K C -0.531 176.069 176.600 0.001 0.000 1.185 234 K CA 0.130 56.411 56.287 -0.009 0.000 1.157 234 K CB 0.294 32.779 32.500 -0.025 0.000 1.782 234 K HN 0.279 nan 8.250 nan 0.000 0.419 235 A N 2.396 125.231 122.820 0.025 0.000 2.292 235 A HA 0.296 4.616 4.320 0.000 0.000 0.319 235 A C 0.770 178.400 177.584 0.077 0.000 1.206 235 A CA -0.770 51.299 52.037 0.053 0.000 0.835 235 A CB 0.709 19.755 19.000 0.076 0.000 1.164 235 A HN 0.511 nan 8.150 nan 0.000 0.505 236 L N 1.930 123.207 121.223 0.090 0.000 2.127 236 L HA -0.093 4.247 4.340 0.000 0.000 0.211 236 L C 1.853 178.920 176.870 0.329 0.000 1.089 236 L CA 1.694 56.622 54.840 0.147 0.000 0.757 236 L CB -0.255 41.864 42.059 0.100 0.000 0.899 236 L HN 0.700 nan 8.230 nan 0.000 0.434 237 M N -1.382 118.389 119.600 0.284 0.000 2.530 237 M HA 0.141 4.621 4.480 0.000 0.000 0.231 237 M C 0.938 177.384 176.300 0.243 0.000 1.180 237 M CA 0.050 55.540 55.300 0.318 0.000 0.985 237 M CB -1.099 31.609 32.600 0.181 0.000 1.623 237 M HN 0.162 nan 8.290 nan 0.000 0.475 238 S N 1.678 117.452 115.700 0.124 0.000 2.580 238 S HA 0.128 4.598 4.470 0.000 0.000 0.266 238 S C -1.579 172.877 174.600 -0.240 0.000 1.354 238 S CA -0.662 57.535 58.200 -0.005 0.000 1.008 238 S CB 0.824 64.055 63.200 0.051 0.000 0.898 238 S HN 0.108 nan 8.310 nan 0.000 0.555 239 P HA 0.230 nan 4.420 nan 0.000 0.240 239 P C -0.770 176.024 177.300 -0.843 0.000 1.190 239 P CA 0.506 63.079 63.100 -0.878 0.000 0.781 239 P CB 0.080 31.236 31.700 -0.906 0.000 0.931 240 F N -1.431 118.437 119.950 -0.136 0.000 2.469 240 F HA 0.359 4.886 4.527 0.000 0.000 0.332 240 F C 0.382 176.163 175.800 -0.033 0.000 1.103 240 F CA -1.560 56.405 58.000 -0.058 0.000 0.979 240 F CB 0.642 39.620 39.000 -0.037 0.000 1.137 240 F HN -0.188 nan 8.300 nan 0.000 0.463 241 Y N 2.453 122.774 120.300 0.035 0.000 2.359 241 Y HA 0.491 5.041 4.550 0.000 0.000 0.330 241 Y C -0.135 175.812 175.900 0.078 0.000 1.143 241 Y CA -0.234 57.875 58.100 0.015 0.000 1.318 241 Y CB 0.632 39.096 38.460 0.006 0.000 1.234 241 Y HN 0.686 nan 8.280 nan 0.000 0.522 242 T N 4.439 118.631 114.554 -0.604 0.000 3.071 242 T HA 0.241 4.591 4.350 0.000 0.000 0.311 242 T C -1.117 173.240 174.700 -0.571 0.000 1.042 242 T CA -0.732 61.051 62.100 -0.528 0.000 1.028 242 T CB 0.555 69.310 68.868 -0.188 0.000 1.068 242 T HN 0.584 nan 8.240 nan 0.000 0.451 243 F N 3.272 122.860 119.950 -0.604 0.000 2.541 243 F HA 0.511 5.038 4.527 0.000 0.000 0.378 243 F C 0.801 176.556 175.800 -0.076 0.000 1.068 243 F CA -0.079 57.779 58.000 -0.236 0.000 1.199 243 F CB 0.368 39.317 39.000 -0.084 0.000 1.091 243 F HN 0.780 nan 8.300 nan 0.000 0.555 244 R N 5.680 125.866 120.500 -0.524 0.000 2.605 244 R HA 0.151 4.491 4.340 0.000 0.000 0.291 244 R C -1.089 174.932 176.300 -0.466 0.000 1.226 244 R CA -0.556 55.334 56.100 -0.350 0.000 0.981 244 R CB 0.330 30.502 30.300 -0.213 0.000 1.215 244 R HN 0.750 nan 8.270 nan 0.000 0.428 245 Y N 3.717 123.726 120.300 -0.485 0.000 2.205 245 Y HA 0.210 4.760 4.550 0.000 0.000 0.292 245 Y C -1.213 174.573 175.900 -0.190 0.000 1.119 245 Y CA 0.518 58.396 58.100 -0.370 0.000 1.117 245 Y CB 0.011 38.278 38.460 -0.323 0.000 1.037 245 Y HN 0.476 nan 8.280 nan 0.000 0.510 246 P HA -0.009 nan 4.420 nan 0.000 0.260 246 P C -0.736 176.413 177.300 -0.251 0.000 1.207 246 P CA 0.185 63.206 63.100 -0.131 0.000 0.780 246 P CB 0.542 32.210 31.700 -0.054 0.000 0.789 247 L N 4.330 125.336 121.223 -0.362 0.000 2.410 247 L HA 0.322 4.662 4.340 0.000 0.000 0.273 247 L C 0.017 176.741 176.870 -0.244 0.000 1.144 247 L CA 0.917 55.549 54.840 -0.347 0.000 0.863 247 L CB 0.155 41.979 42.059 -0.391 0.000 1.140 247 L HN 0.597 nan 8.230 nan 0.000 0.463 248 S N 4.160 119.726 115.700 -0.225 0.000 2.543 248 S HA 0.573 5.043 4.470 0.000 0.000 0.274 248 S C -0.748 173.732 174.600 -0.200 0.000 1.149 248 S CA -1.174 56.907 58.200 -0.199 0.000 0.866 248 S CB 0.382 63.498 63.200 -0.139 0.000 1.111 248 S HN 0.600 nan 8.310 nan 0.000 0.457 249 L N 2.590 123.682 121.223 -0.220 0.000 2.464 249 L HA 0.516 4.856 4.340 0.000 0.000 0.264 249 L C 1.087 177.906 176.870 -0.084 0.000 1.199 249 L CA -0.360 54.366 54.840 -0.190 0.000 0.818 249 L CB 0.549 42.495 42.059 -0.188 0.000 1.102 249 L HN 0.970 nan 8.230 nan 0.000 0.473 250 S N 0.427 116.108 115.700 -0.032 0.000 2.745 250 S HA 0.456 4.926 4.470 0.000 0.000 0.292 250 S C -2.040 172.573 174.600 0.023 0.000 1.133 250 S CA -1.357 56.841 58.200 -0.002 0.000 0.998 250 S CB 1.527 64.737 63.200 0.017 0.000 1.087 250 S HN 0.361 nan 8.310 nan 0.000 0.551 251 P HA -0.074 nan 4.420 nan 0.000 0.217 251 P C 0.328 177.665 177.300 0.060 0.000 1.148 251 P CA 1.362 64.484 63.100 0.037 0.000 0.828 251 P CB -0.071 31.646 31.700 0.028 0.000 0.783 252 D N -1.150 119.292 120.400 0.070 0.000 2.091 252 D HA -0.134 4.506 4.640 0.000 0.000 0.199 252 D C 1.648 178.031 176.300 0.139 0.000 0.980 252 D CA 1.074 55.130 54.000 0.094 0.000 0.831 252 D CB -0.706 40.148 40.800 0.091 0.000 0.987 252 D HN 0.085 nan 8.370 nan 0.000 0.460 253 D N 0.143 120.641 120.400 0.163 0.000 2.116 253 D HA -0.194 4.447 4.640 0.000 0.000 0.193 253 D C 1.996 178.474 176.300 0.296 0.000 0.998 253 D CA 0.831 55.005 54.000 0.289 0.000 0.836 253 D CB -0.264 40.658 40.800 0.203 0.000 0.951 253 D HN 0.137 nan 8.370 nan 0.000 0.449 254 R N 0.647 121.248 120.500 0.168 0.000 2.083 254 R HA -0.113 4.227 4.340 0.000 0.000 0.237 254 R C 2.379 178.773 176.300 0.156 0.000 1.137 254 R CA 1.300 57.487 56.100 0.146 0.000 0.951 254 R CB 0.123 30.470 30.300 0.078 0.000 0.851 254 R HN 0.148 nan 8.270 nan 0.000 0.434 255 R N -0.905 119.674 120.500 0.132 0.000 2.061 255 R HA -0.026 4.314 4.340 0.000 0.000 0.230 255 R C 2.492 178.889 176.300 0.161 0.000 1.140 255 R CA 1.280 57.454 56.100 0.123 0.000 0.940 255 R CB -0.783 29.570 30.300 0.089 0.000 0.839 255 R HN 0.365 nan 8.270 nan 0.000 0.429 256 G N 1.545 110.443 108.800 0.164 0.000 2.469 256 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 256 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 256 G C 1.359 176.344 174.900 0.142 0.000 1.136 256 G CA 0.721 45.919 45.100 0.164 0.000 0.759 256 G HN 0.189 nan 8.290 nan 0.000 0.562 257 I N 0.288 120.972 120.570 0.190 0.000 2.353 257 I HA -0.013 4.157 4.170 0.000 0.000 0.248 257 I C 2.719 178.980 176.117 0.239 0.000 1.119 257 I CA 1.107 62.536 61.300 0.214 0.000 1.417 257 I CB -0.215 37.993 38.000 0.347 0.000 1.078 257 I HN 0.225 nan 8.210 nan 0.000 0.421 258 Q N -1.147 118.778 119.800 0.208 0.000 2.297 258 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 258 Q C 1.877 177.971 176.000 0.157 0.000 0.962 258 Q CA 1.091 57.000 55.803 0.178 0.000 0.879 258 Q CB -0.237 28.589 28.738 0.146 0.000 0.947 258 Q HN 0.583 nan 8.270 nan 0.000 0.462 259 H N 0.299 119.393 119.070 0.039 0.000 2.524 259 H HA 0.004 4.560 4.556 0.000 0.000 0.282 259 H C 1.290 176.567 175.328 -0.084 0.000 1.016 259 H CA 1.085 57.123 56.048 -0.015 0.000 1.270 259 H CB 0.119 29.874 29.762 -0.012 0.000 1.394 259 H HN 0.172 nan 8.280 nan 0.000 0.568 260 L N -1.630 119.440 121.223 -0.255 0.000 2.425 260 L HA 0.067 4.407 4.340 0.000 0.000 0.215 260 L C 0.874 177.337 176.870 -0.677 0.000 1.065 260 L CA 0.342 54.836 54.840 -0.577 0.000 0.842 260 L CB 0.149 41.811 42.059 -0.661 0.000 1.033 260 L HN 0.145 nan 8.230 nan 0.000 0.474 261 Y N -0.080 120.193 120.300 -0.046 0.000 2.588 261 Y HA 0.477 5.027 4.550 0.000 0.000 0.247 261 Y C 1.263 177.172 175.900 0.014 0.000 1.157 261 Y CA -0.071 58.017 58.100 -0.021 0.000 1.215 261 Y CB 0.418 38.865 38.460 -0.021 0.000 1.245 261 Y HN 0.119 nan 8.280 nan 0.000 0.534 262 G N 1.668 110.539 108.800 0.119 0.000 2.888 262 G HA2 -0.236 3.724 3.960 0.000 0.000 0.441 262 G HA3 -0.236 3.724 3.960 0.000 0.000 0.441 262 G C -0.264 174.706 174.900 0.118 0.000 1.461 262 G CA -0.830 44.334 45.100 0.106 0.000 0.897 262 G HN 0.260 nan 8.290 nan 0.000 0.547 263 R N 0.727 121.283 120.500 0.093 0.000 2.583 263 R HA 0.484 4.824 4.340 0.000 0.000 0.268 263 R C -1.695 174.648 176.300 0.071 0.000 1.101 263 R CA -0.815 55.334 56.100 0.081 0.000 1.180 263 R CB 0.170 30.509 30.300 0.065 0.000 1.128 263 R HN 0.570 nan 8.270 nan 0.000 0.568 264 P HA 0.000 nan 4.420 nan 0.000 0.216 264 P CA 0.000 63.126 63.100 0.044 0.000 0.800 264 P CB 0.000 31.720 31.700 0.033 0.000 0.726