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_B 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 0.000 177.586 177.584 0.003 0.000 1.274 107 A CA 0.000 52.038 52.037 0.002 0.000 0.836 107 A CB 0.000 19.001 19.000 0.002 0.000 0.831 108 L N 0.370 121.595 121.223 0.003 0.000 2.334 108 L HA 0.614 nan 4.340 nan 0.000 0.270 108 L C -0.595 176.277 176.870 0.003 0.000 1.018 108 L CA -0.882 53.960 54.840 0.003 0.000 0.811 108 L CB 1.134 43.194 42.059 0.003 0.000 1.271 108 L HN 0.112 8.344 8.230 0.002 0.000 0.443 109 K N 0.364 120.767 120.400 0.005 0.000 2.244 109 K HA 0.309 nan 4.320 nan 0.000 0.260 109 K C -0.961 175.641 176.600 0.003 0.000 0.951 109 K CA -0.435 55.854 56.287 0.004 0.000 0.826 109 K CB 0.877 33.380 32.500 0.005 0.000 1.108 109 K HN -0.004 8.250 8.250 0.006 0.000 0.433 110 L N 4.197 125.420 121.223 -0.000 0.000 2.377 110 L HA 0.195 nan 4.340 nan 0.000 0.270 110 L C -0.322 176.543 176.870 -0.008 0.000 0.991 110 L CA -0.145 54.693 54.840 -0.002 0.000 0.851 110 L CB 1.093 43.151 42.059 -0.002 0.000 1.218 110 L HN 0.225 8.454 8.230 -0.001 0.000 0.420 111 E N 3.064 123.256 120.200 -0.015 0.000 2.349 111 E HA 0.064 nan 4.350 nan 0.000 0.262 111 E C -0.923 175.652 176.600 -0.041 0.000 1.088 111 E CA -0.664 55.716 56.400 -0.033 0.000 0.899 111 E CB 0.998 30.666 29.700 -0.054 0.000 1.044 111 E HN 0.090 8.444 8.360 -0.010 0.000 0.420 112 A N 2.870 125.664 122.820 -0.044 0.000 2.296 112 A HA -0.010 nan 4.320 nan 0.000 0.264 112 A C -0.689 176.837 177.584 -0.096 0.000 1.097 112 A CA -0.656 51.360 52.037 -0.035 0.000 0.811 112 A CB 0.419 19.424 19.000 0.008 0.000 1.072 112 A HN 0.004 8.427 8.150 -0.042 -0.298 0.495 113 D N -1.163 119.171 120.400 -0.110 0.000 2.423 113 D HA -0.118 nan 4.640 nan 0.000 0.238 113 D C -0.091 175.958 176.300 -0.418 0.000 1.142 113 D CA 0.879 54.719 54.000 -0.265 0.000 0.884 113 D CB 0.762 41.361 40.800 -0.334 0.000 1.199 113 D HN -0.029 8.313 8.370 -0.047 0.000 0.438 114 R N -1.244 118.945 120.500 -0.519 0.000 2.549 114 R HA 0.085 nan 4.340 nan 0.000 0.344 114 R C -1.644 174.429 176.300 -0.379 0.000 0.979 114 R CA -0.313 55.499 56.100 -0.480 0.000 1.140 114 R CB 1.196 30.988 30.300 -0.846 0.000 1.377 114 R HN 0.180 8.209 8.270 -0.401 0.000 0.541 115 L N -1.635 119.225 121.223 -0.604 0.000 2.385 115 L HA 0.534 nan 4.340 nan 0.000 0.273 115 L C -1.777 174.706 176.870 -0.645 0.000 0.990 115 L CA -0.733 53.918 54.840 -0.316 0.000 0.821 115 L CB 2.483 44.490 42.059 -0.087 0.000 1.279 115 L HN -0.611 7.140 8.230 -0.699 0.060 0.412 116 F N 4.544 124.586 119.950 0.154 0.000 2.577 116 F HA 0.278 nan 4.527 nan 0.000 0.318 116 F C -1.089 174.801 175.800 0.151 0.000 1.065 116 F CA -1.638 56.447 58.000 0.142 0.000 0.929 116 F CB 3.586 42.651 39.000 0.107 0.000 1.237 116 F HN 0.933 9.282 8.300 0.265 0.109 0.468 117 D N 1.049 121.604 120.400 0.259 0.000 2.304 117 D HA 0.381 nan 4.640 nan 0.000 0.247 117 D C -1.174 175.128 176.300 0.005 0.000 1.089 117 D CA 0.437 54.470 54.000 0.055 0.000 0.910 117 D CB 1.005 41.825 40.800 0.033 0.000 1.199 117 D HN 0.351 8.892 8.370 0.286 0.000 0.426 118 V N 1.793 121.630 119.914 -0.129 0.000 2.378 118 V HA 0.444 nan 4.120 nan 0.000 0.288 118 V C -1.190 174.842 176.094 -0.104 0.000 1.016 118 V CA -1.243 60.999 62.300 -0.097 0.000 0.840 118 V CB 1.096 32.847 31.823 -0.119 0.000 0.994 118 V HN 0.548 8.564 8.190 -0.289 0.000 0.431 119 K N 6.653 127.017 120.400 -0.060 0.000 2.156 119 K HA 0.715 nan 4.320 nan 0.000 0.250 119 K C -1.052 175.525 176.600 -0.038 0.000 0.955 119 K CA -1.668 54.591 56.287 -0.046 0.000 0.855 119 K CB 2.363 34.848 32.500 -0.024 0.000 1.101 119 K HN 0.816 8.942 8.250 -0.043 0.098 0.434 120 N N 2.619 121.302 118.700 -0.030 0.000 2.405 120 N HA 0.014 nan 4.740 nan 0.000 0.269 120 N C 1.348 176.849 175.510 -0.015 0.000 1.249 120 N CA -1.594 51.443 53.050 -0.021 0.000 0.974 120 N CB 0.333 38.812 38.487 -0.013 0.000 1.204 120 N HN 0.243 8.606 8.380 -0.029 0.000 0.565 121 E N -0.055 120.139 120.200 -0.011 0.000 2.114 121 E HA -0.354 nan 4.350 nan 0.000 0.199 121 E C 0.457 177.053 176.600 -0.006 0.000 1.008 121 E CA 3.391 59.786 56.400 -0.008 0.000 0.810 121 E CB -0.854 28.842 29.700 -0.005 0.000 0.739 121 E HN 0.451 8.805 8.360 -0.010 0.000 0.456 122 D N -4.065 116.332 120.400 -0.005 0.000 2.219 122 D HA -0.106 nan 4.640 nan 0.000 0.205 122 D C 0.781 177.079 176.300 -0.004 0.000 0.970 122 D CA 0.582 54.580 54.000 -0.003 0.000 0.851 122 D CB 0.255 41.054 40.800 -0.002 0.000 0.943 122 D HN -0.192 8.238 8.370 -0.005 -0.063 0.488 123 G N -1.772 107.024 108.800 -0.006 0.000 2.175 123 G HA2 -0.329 nan 3.960 nan 0.000 0.182 123 G HA3 -0.329 nan 3.960 nan 0.000 0.182 123 G C -0.902 173.993 174.900 -0.008 0.000 1.003 123 G CA -0.423 44.673 45.100 -0.006 0.000 0.666 123 G HN -0.326 8.025 8.290 -0.009 -0.066 0.506 124 D N 2.124 122.517 120.400 -0.010 0.000 2.302 124 D HA 0.115 nan 4.640 nan 0.000 0.248 124 D C -0.366 175.917 176.300 -0.027 0.000 1.094 124 D CA 0.349 54.342 54.000 -0.012 0.000 0.897 124 D CB 1.370 42.165 40.800 -0.007 0.000 1.200 124 D HN 0.066 8.779 8.370 -0.009 -0.348 0.429 125 V N 0.865 120.758 119.914 -0.034 0.000 2.446 125 V HA 0.097 nan 4.120 nan 0.000 0.276 125 V C 0.269 176.312 176.094 -0.086 0.000 1.030 125 V CA 0.485 62.737 62.300 -0.080 0.000 1.033 125 V CB -1.003 30.775 31.823 -0.075 0.000 0.993 125 V HN 0.563 8.741 8.190 -0.020 0.000 0.477 126 I N 1.194 121.700 120.570 -0.107 0.000 4.081 126 I HA 0.577 nan 4.170 nan 0.000 0.333 126 I C -1.118 174.943 176.117 -0.094 0.000 1.413 126 I CA -1.588 59.674 61.300 -0.064 0.000 1.110 126 I CB 0.955 38.938 38.000 -0.029 0.000 1.082 126 I HN 0.732 8.868 8.210 -0.123 0.000 0.402 127 G N -1.218 107.436 108.800 -0.242 0.000 2.322 127 G HA2 0.222 nan 3.960 nan 0.000 0.295 127 G HA3 0.222 nan 3.960 nan 0.000 0.295 127 G C -3.159 171.395 174.900 -0.577 0.000 1.369 127 G CA 0.947 45.894 45.100 -0.255 0.000 0.821 127 G HN -0.864 7.167 8.290 -0.342 0.053 0.536 128 H N -1.210 117.878 119.070 0.031 0.000 2.851 128 H HA 0.591 nan 4.556 nan 0.000 0.372 128 H C -1.388 173.993 175.328 0.089 0.000 1.158 128 H CA -1.350 54.733 56.048 0.057 0.000 1.159 128 H CB 4.204 33.994 29.762 0.046 0.000 1.757 128 H HN 0.184 8.487 8.280 0.038 0.000 0.546 129 A N 1.609 124.585 122.820 0.261 0.000 2.331 129 A HA 0.459 nan 4.320 nan 0.000 0.320 129 A C -2.347 175.456 177.584 0.365 0.000 1.138 129 A CA -1.493 50.706 52.037 0.270 0.000 0.790 129 A CB 2.499 21.640 19.000 0.235 0.000 1.206 129 A HN 0.997 9.330 8.150 0.304 0.000 0.470 130 L N 3.169 124.585 121.223 0.321 0.000 2.325 130 L HA 0.787 nan 4.340 nan 0.000 0.278 130 L C -2.291 174.777 176.870 0.330 0.000 1.023 130 L CA -1.969 53.066 54.840 0.325 0.000 0.811 130 L CB 4.074 46.301 42.059 0.279 0.000 1.249 130 L HN 0.799 9.199 8.230 0.284 0.000 0.431 131 A N 6.024 129.041 122.820 0.329 0.000 2.253 131 A HA 0.829 nan 4.320 nan 0.000 0.316 131 A C -2.362 175.340 177.584 0.196 0.000 1.327 131 A CA -1.361 50.820 52.037 0.240 0.000 0.917 131 A CB 0.616 19.767 19.000 0.250 0.000 1.162 131 A HN 0.999 9.338 8.150 0.317 0.000 0.535 132 M N 4.949 124.638 119.600 0.147 0.000 2.365 132 M HA 0.237 nan 4.480 nan 0.000 0.287 132 M C -1.403 174.900 176.300 0.005 0.000 1.154 132 M CA 0.092 55.467 55.300 0.126 0.000 0.941 132 M CB 4.248 36.941 32.600 0.155 0.000 1.704 132 M HN 0.886 9.246 8.290 0.117 0.000 0.479 133 E N 5.281 125.480 120.200 -0.002 0.000 2.183 133 E HA -0.452 nan 4.350 nan 0.000 0.196 133 E C -0.039 176.520 176.600 -0.069 0.000 1.364 133 E CA 1.416 57.780 56.400 -0.060 0.000 0.700 133 E CB -2.498 27.111 29.700 -0.151 0.000 1.106 133 E HN 0.845 9.237 8.360 0.054 0.000 0.347 134 G N -4.534 104.247 108.800 -0.032 0.000 2.220 134 G HA2 -0.549 nan 3.960 nan 0.000 0.269 134 G HA3 -0.549 nan 3.960 nan 0.000 0.269 134 G C -1.136 173.751 174.900 -0.022 0.000 0.977 134 G CA 0.560 45.642 45.100 -0.030 0.000 0.634 134 G HN 0.620 8.901 8.290 -0.014 0.000 0.539 135 K N -1.499 118.894 120.400 -0.012 0.000 2.400 135 K HA 0.877 nan 4.320 nan 0.000 0.246 135 K C -1.737 174.906 176.600 0.072 0.000 0.995 135 K CA -1.933 54.367 56.287 0.023 0.000 0.840 135 K CB 3.837 36.363 32.500 0.043 0.000 1.293 135 K HN -0.436 7.612 8.250 -0.023 0.188 0.445 136 V N -0.726 119.248 119.914 0.100 0.000 2.435 136 V HA 0.827 nan 4.120 nan 0.000 0.290 136 V C -1.245 175.054 176.094 0.341 0.000 1.030 136 V CA -1.226 61.192 62.300 0.196 0.000 0.881 136 V CB 0.286 32.223 31.823 0.190 0.000 0.983 136 V HN 0.686 8.908 8.190 0.054 0.000 0.445 137 M N 2.807 122.617 119.600 0.350 0.000 2.433 137 M HA 0.927 nan 4.480 nan 0.000 0.290 137 M C -2.386 174.090 176.300 0.294 0.000 1.173 137 M CA -0.561 54.970 55.300 0.384 0.000 0.905 137 M CB 3.859 36.647 32.600 0.313 0.000 1.692 137 M HN 0.808 9.281 8.290 0.305 0.000 0.462 138 K N -1.902 118.641 120.400 0.239 0.000 2.512 138 K HA 0.722 nan 4.320 nan 0.000 0.263 138 K C -3.128 173.529 176.600 0.095 0.000 0.966 138 K CA -2.885 53.476 56.287 0.123 0.000 0.851 138 K CB 1.353 33.856 32.500 0.004 0.000 1.395 138 K HN 0.554 8.978 8.250 0.290 0.000 0.440 139 P HA 0.015 nan 4.420 nan 0.000 0.271 139 P C -0.198 177.078 177.300 -0.040 0.000 1.216 139 P CA -0.173 62.935 63.100 0.013 0.000 0.771 139 P CB 0.194 31.840 31.700 -0.089 0.000 0.864 140 L N 4.980 126.235 121.223 0.053 0.000 2.131 140 L HA -0.321 nan 4.340 nan 0.000 0.210 140 L C 0.669 177.560 176.870 0.034 0.000 1.092 140 L CA 2.390 57.257 54.840 0.045 0.000 0.759 140 L CB 0.224 42.338 42.059 0.093 0.000 0.903 140 L HN 0.222 8.451 8.230 0.112 0.068 0.435 141 H N -4.317 114.767 119.070 0.023 0.000 2.521 141 H HA -0.146 nan 4.556 nan 0.000 0.286 141 H C 0.523 175.860 175.328 0.015 0.000 1.034 141 H CA 1.380 57.437 56.048 0.016 0.000 1.278 141 H CB -0.361 29.410 29.762 0.016 0.000 1.386 141 H HN -0.547 8.003 8.280 0.174 -0.167 0.567 142 V N 3.580 123.279 119.914 -0.359 0.000 2.381 142 V HA -0.145 nan 4.120 nan 0.000 0.257 142 V C -0.884 175.138 176.094 -0.120 0.000 1.057 142 V CA 0.752 62.898 62.300 -0.256 0.000 1.013 142 V CB -1.312 30.349 31.823 -0.271 0.000 1.069 142 V HN -0.360 7.437 8.190 -0.372 0.169 0.484 143 K N 9.302 129.667 120.400 -0.058 0.000 2.268 143 K HA 0.407 nan 4.320 nan 0.000 0.276 143 K C -0.514 176.056 176.600 -0.050 0.000 1.080 143 K CA -1.223 55.037 56.287 -0.044 0.000 0.910 143 K CB -0.543 31.951 32.500 -0.010 0.000 1.163 143 K HN -0.077 8.155 8.250 -0.031 0.000 0.465 144 G N 1.758 110.516 108.800 -0.070 0.000 2.335 144 G HA2 0.105 nan 3.960 nan 0.000 0.291 144 G HA3 0.105 nan 3.960 nan 0.000 0.291 144 G C -1.921 172.931 174.900 -0.079 0.000 1.261 144 G CA 0.148 45.211 45.100 -0.063 0.000 0.871 144 G HN -0.335 7.901 8.290 -0.089 0.000 0.491 145 T N 2.851 117.368 114.554 -0.062 0.000 2.823 145 T HA 0.409 nan 4.350 nan 0.000 0.279 145 T C 0.024 174.697 174.700 -0.044 0.000 0.998 145 T CA -0.642 61.424 62.100 -0.056 0.000 0.994 145 T CB 1.788 70.638 68.868 -0.029 0.000 0.960 145 T HN 0.244 8.454 8.240 -0.050 0.000 0.448 146 I N 4.019 124.561 120.570 -0.047 0.000 2.533 146 I HA -0.110 nan 4.170 nan 0.000 0.284 146 I C -0.269 175.878 176.117 0.051 0.000 1.109 146 I CA 0.646 61.947 61.300 0.002 0.000 1.412 146 I CB 0.488 38.480 38.000 -0.012 0.000 1.396 146 I HN 0.405 8.572 8.210 -0.071 0.000 0.543 147 D N 10.276 130.731 120.400 0.092 0.000 2.600 147 D HA -0.112 nan 4.640 nan 0.000 0.226 147 D C -1.824 174.578 176.300 0.170 0.000 1.119 147 D CA 0.265 54.327 54.000 0.103 0.000 1.051 147 D CB -1.168 39.691 40.800 0.099 0.000 1.106 147 D HN 0.479 8.802 8.370 0.102 0.109 0.491 148 H N 3.476 122.544 119.070 -0.003 0.000 3.137 148 H HA 0.218 nan 4.556 nan 0.000 0.336 148 H C -1.769 173.529 175.328 -0.050 0.000 1.055 148 H CA -1.067 54.953 56.048 -0.046 0.000 1.349 148 H CB 2.833 32.468 29.762 -0.211 0.000 1.939 148 H HN -0.261 8.039 8.280 0.107 0.045 0.487 149 P HA -0.234 nan 4.420 nan 0.000 0.216 149 P C 0.291 177.623 177.300 0.053 0.000 1.150 149 P CA 2.566 65.638 63.100 -0.047 0.000 0.843 149 P CB 0.461 32.091 31.700 -0.116 0.000 0.787 150 V N -3.103 116.926 119.914 0.192 0.000 2.492 150 V HA -0.123 nan 4.120 nan 0.000 0.241 150 V C 2.796 178.946 176.094 0.094 0.000 1.041 150 V CA 3.071 65.459 62.300 0.147 0.000 1.057 150 V CB -0.148 31.764 31.823 0.148 0.000 0.711 150 V HN -0.769 7.581 8.190 0.302 0.021 0.468 151 L N -0.773 120.496 121.223 0.076 0.000 2.131 151 L HA -0.352 nan 4.340 nan 0.000 0.210 151 L C 2.279 179.206 176.870 0.096 0.000 1.092 151 L CA 3.003 57.818 54.840 -0.042 0.000 0.759 151 L CB -0.562 41.309 42.059 -0.313 0.000 0.903 151 L HN -0.567 7.845 8.230 0.303 0.000 0.435 152 S N -1.968 113.781 115.700 0.082 0.000 2.547 152 S HA -0.213 nan 4.470 nan 0.000 0.235 152 S C 1.101 175.748 174.600 0.078 0.000 0.980 152 S CA 2.343 60.583 58.200 0.067 0.000 0.941 152 S CB -0.322 62.903 63.200 0.042 0.000 0.763 152 S HN -0.113 8.241 8.310 0.095 0.012 0.532 153 K N -1.806 118.641 120.400 0.079 0.000 2.355 153 K HA 0.109 nan 4.320 nan 0.000 0.198 153 K C -0.166 176.473 176.600 0.064 0.000 1.039 153 K CA -1.218 55.105 56.287 0.059 0.000 1.075 153 K CB 0.139 32.658 32.500 0.033 0.000 0.870 153 K HN -0.539 7.585 8.250 0.077 0.172 0.540 154 L N 0.965 122.245 121.223 0.094 0.000 2.472 154 L HA 0.064 nan 4.340 nan 0.000 0.260 154 L C 0.033 176.939 176.870 0.059 0.000 1.209 154 L CA -0.289 54.557 54.840 0.010 0.000 0.817 154 L CB 0.407 42.386 42.059 -0.133 0.000 1.106 154 L HN -0.702 7.616 8.230 0.145 0.000 0.479 155 K N 1.397 121.754 120.400 -0.072 0.000 2.262 155 K HA 0.083 nan 4.320 nan 0.000 0.282 155 K C -1.323 175.175 176.600 -0.171 0.000 1.066 155 K CA -0.680 55.586 56.287 -0.035 0.000 0.901 155 K CB 0.142 32.604 32.500 -0.063 0.000 1.089 155 K HN -0.025 8.144 8.250 -0.134 0.000 0.476 156 F N 4.280 124.163 119.950 -0.111 0.000 2.394 156 F HA 0.106 nan 4.527 nan 0.000 0.340 156 F C 0.108 175.765 175.800 -0.240 0.000 1.105 156 F CA -0.563 57.336 58.000 -0.169 0.000 1.124 156 F CB 1.536 40.472 39.000 -0.106 0.000 1.145 156 F HN 0.157 8.644 8.300 0.310 0.000 0.505 157 T N 7.099 121.429 114.554 -0.373 0.000 2.767 157 T HA 0.240 nan 4.350 nan 0.000 0.288 157 T C -0.938 173.579 174.700 -0.305 0.000 0.963 157 T CA -0.403 61.423 62.100 -0.456 0.000 1.019 157 T CB 0.694 69.040 68.868 -0.869 0.000 0.923 157 T HN 0.818 8.690 8.240 -0.613 0.000 0.468 158 K N 7.034 127.402 120.400 -0.052 0.000 2.270 158 K HA 0.173 nan 4.320 nan 0.000 0.276 158 K C -0.683 176.042 176.600 0.208 0.000 1.023 158 K CA 0.474 56.815 56.287 0.089 0.000 0.955 158 K CB 0.688 33.232 32.500 0.074 0.000 0.975 158 K HN 0.453 8.676 8.250 -0.044 0.000 0.471 159 S N 4.607 120.495 115.700 0.313 0.000 2.139 159 S HA 0.263 nan 4.470 nan 0.000 0.183 159 S C 0.800 175.545 174.600 0.242 0.000 1.473 159 S CA -1.701 56.723 58.200 0.373 0.000 1.263 159 S CB -0.401 63.113 63.200 0.523 0.000 1.170 159 S HN 0.591 8.986 8.310 0.293 0.091 0.430 160 S N 4.787 120.569 115.700 0.136 0.000 2.392 160 S HA -0.261 nan 4.470 nan 0.000 0.232 160 S C 1.915 176.492 174.600 -0.039 0.000 1.041 160 S CA 2.894 61.127 58.200 0.054 0.000 1.026 160 S CB -0.212 63.006 63.200 0.029 0.000 0.845 160 S HN 0.422 8.759 8.310 0.134 0.053 0.465 161 A N 0.283 123.016 122.820 -0.144 0.000 2.125 161 A HA -0.062 nan 4.320 nan 0.000 0.219 161 A C 0.329 177.475 177.584 -0.731 0.000 1.156 161 A CA 2.074 53.839 52.037 -0.453 0.000 0.671 161 A CB -0.451 18.183 19.000 -0.610 0.000 0.794 161 A HN 0.111 8.206 8.150 -0.061 0.019 0.459 162 Y N -6.143 114.161 120.300 0.007 0.000 2.641 162 Y HA 0.048 nan 4.550 nan 0.000 0.248 162 Y C -1.186 174.712 175.900 -0.003 0.000 1.170 162 Y CA -1.347 56.735 58.100 -0.030 0.000 1.201 162 Y CB 0.485 38.903 38.460 -0.071 0.000 1.232 162 Y HN -0.521 7.593 8.280 -0.000 0.165 0.537 163 D N -0.138 120.320 120.400 0.097 0.000 2.708 163 D HA -0.299 nan 4.640 nan 0.000 0.236 163 D C -0.941 175.456 176.300 0.163 0.000 1.146 163 D CA 1.668 55.741 54.000 0.122 0.000 0.662 163 D CB -0.602 40.268 40.800 0.117 0.000 1.059 163 D HN -0.334 7.884 8.370 0.030 0.171 0.428 164 M N -2.898 116.823 119.600 0.202 0.000 2.658 164 M HA 0.702 nan 4.480 nan 0.000 0.295 164 M C -2.315 174.170 176.300 0.308 0.000 1.248 164 M CA -1.308 54.138 55.300 0.243 0.000 0.843 164 M CB 5.038 37.799 32.600 0.268 0.000 1.749 164 M HN -0.657 7.755 8.290 0.218 0.008 0.464 165 E N -2.122 118.295 120.200 0.361 0.000 2.343 165 E HA 0.850 nan 4.350 nan 0.000 0.278 165 E C -2.123 174.862 176.600 0.641 0.000 0.910 165 E CA -0.949 55.702 56.400 0.418 0.000 0.757 165 E CB 3.863 33.702 29.700 0.230 0.000 1.218 165 E HN 0.373 8.929 8.360 0.326 0.000 0.435 166 F N -2.285 117.894 119.950 0.381 0.000 2.685 166 F HA 1.012 nan 4.527 nan 0.000 0.315 166 F C -2.445 173.216 175.800 -0.233 0.000 1.126 166 F CA -2.378 55.752 58.000 0.216 0.000 0.950 166 F CB 3.633 42.698 39.000 0.109 0.000 1.360 166 F HN 0.575 8.807 8.300 -0.112 0.000 0.469 167 A N -3.184 119.445 122.820 -0.318 0.000 2.604 167 A HA 0.399 nan 4.320 nan 0.000 0.295 167 A C -2.232 175.240 177.584 -0.187 0.000 1.067 167 A CA -0.562 51.154 52.037 -0.534 0.000 0.683 167 A CB 3.156 21.459 19.000 -1.161 0.000 1.281 167 A HN 0.204 8.358 8.150 0.007 0.000 0.407 168 Q N -0.294 119.422 119.800 -0.140 0.000 2.352 168 Q HA 0.182 nan 4.340 nan 0.000 0.260 168 Q C -0.298 175.643 176.000 -0.099 0.000 0.976 168 Q CA -0.870 54.891 55.803 -0.070 0.000 0.881 168 Q CB 0.864 29.570 28.738 -0.052 0.000 1.235 168 Q HN 0.351 8.513 8.270 -0.180 0.000 0.419 169 L N 4.357 125.542 121.223 -0.063 0.000 2.452 169 L HA 0.201 nan 4.340 nan 0.000 0.267 169 L C -1.102 175.729 176.870 -0.065 0.000 1.188 169 L CA -1.527 53.273 54.840 -0.068 0.000 0.821 169 L CB -0.273 41.762 42.059 -0.039 0.000 1.102 169 L HN 0.505 8.604 8.230 -0.041 0.107 0.470 170 P HA -0.039 nan 4.420 nan 0.000 0.271 170 P C 0.548 177.828 177.300 -0.033 0.000 1.218 170 P CA -0.040 63.029 63.100 -0.051 0.000 0.780 170 P CB 0.313 31.983 31.700 -0.050 0.000 0.901 171 V N 2.986 122.885 119.914 -0.024 0.000 2.313 171 V HA -0.431 nan 4.120 nan 0.000 0.253 171 V C 2.069 178.157 176.094 -0.009 0.000 1.070 171 V CA 3.443 65.734 62.300 -0.016 0.000 1.057 171 V CB -0.719 31.097 31.823 -0.012 0.000 0.653 171 V HN 0.388 8.563 8.190 -0.025 0.000 0.450 172 N N -3.333 115.364 118.700 -0.004 0.000 2.453 172 N HA -0.198 nan 4.740 nan 0.000 0.183 172 N C 1.431 176.947 175.510 0.010 0.000 1.041 172 N CA 2.421 55.474 53.050 0.006 0.000 0.900 172 N CB -0.270 38.227 38.487 0.016 0.000 0.961 172 N HN 0.137 8.508 8.380 -0.005 0.005 0.443 173 M N -2.692 116.907 119.600 -0.002 0.000 2.465 173 M HA 0.022 nan 4.480 nan 0.000 0.249 173 M C 0.613 176.912 176.300 -0.002 0.000 1.130 173 M CA 0.858 56.160 55.300 0.003 0.000 1.067 173 M CB 0.486 33.071 32.600 -0.026 0.000 1.394 173 M HN -0.024 8.092 8.290 -0.013 0.166 0.483 174 R N -1.950 118.544 120.500 -0.010 0.000 2.193 174 R HA -0.237 nan 4.340 nan 0.000 0.229 174 R C 1.049 177.343 176.300 -0.011 0.000 1.110 174 R CA 2.275 58.369 56.100 -0.011 0.000 0.988 174 R CB 0.123 30.415 30.300 -0.014 0.000 0.871 174 R HN -0.646 7.617 8.270 -0.011 0.000 0.458 175 S N -1.976 113.719 115.700 -0.009 0.000 2.335 175 S HA -0.193 nan 4.470 nan 0.000 0.216 175 S C 0.861 175.447 174.600 -0.024 0.000 1.032 175 S CA 1.986 60.179 58.200 -0.011 0.000 1.000 175 S CB -0.046 63.151 63.200 -0.006 0.000 0.928 175 S HN -0.275 7.992 8.310 -0.006 0.040 0.434 176 E N 3.685 123.869 120.200 -0.027 0.000 1.842 176 E HA -0.054 nan 4.350 nan 0.000 0.278 176 E C -1.832 174.712 176.600 -0.092 0.000 1.171 176 E CA -0.681 55.681 56.400 -0.063 0.000 1.127 176 E CB -1.022 28.658 29.700 -0.034 0.000 1.100 176 E HN 0.057 8.411 8.360 -0.010 0.000 0.456 177 A N 2.641 125.397 122.820 -0.106 0.000 2.455 177 A HA 0.332 nan 4.320 nan 0.000 0.300 177 A C -1.065 176.477 177.584 -0.070 0.000 1.040 177 A CA -1.078 50.906 52.037 -0.088 0.000 0.697 177 A CB 2.358 21.353 19.000 -0.008 0.000 1.265 177 A HN -0.254 7.808 8.150 -0.083 0.038 0.407 178 F N 2.551 122.523 119.950 0.038 0.000 2.490 178 F HA -0.037 nan 4.527 nan 0.000 0.336 178 F C -0.391 175.430 175.800 0.035 0.000 1.178 178 F CA 0.202 58.225 58.000 0.038 0.000 1.301 178 F CB 1.069 40.101 39.000 0.053 0.000 1.175 178 F HN 0.482 8.687 8.300 0.009 0.101 0.593 179 T N 2.898 117.631 114.554 0.299 0.000 2.779 179 T HA 0.323 nan 4.350 nan 0.000 0.280 179 T C -1.776 173.014 174.700 0.149 0.000 0.987 179 T CA -2.103 60.096 62.100 0.164 0.000 0.966 179 T CB 0.604 69.537 68.868 0.108 0.000 0.933 179 T HN 0.404 8.872 8.240 0.381 0.000 0.442 180 Y N 8.434 128.739 120.300 0.009 0.000 2.352 180 Y HA 0.566 nan 4.550 nan 0.000 0.326 180 Y C -1.424 174.497 175.900 0.035 0.000 1.166 180 Y CA -0.864 57.239 58.100 0.004 0.000 1.182 180 Y CB 1.964 40.380 38.460 -0.073 0.000 1.216 180 Y HN -0.284 8.371 8.280 0.184 -0.265 0.474 181 T N 5.740 119.737 114.554 -0.928 0.000 2.928 181 T HA 0.408 nan 4.350 nan 0.000 0.296 181 T C -0.341 174.010 174.700 -0.581 0.000 1.000 181 T CA -1.704 60.086 62.100 -0.518 0.000 0.989 181 T CB 0.883 69.632 68.868 -0.199 0.000 1.005 181 T HN 0.309 7.719 8.240 -1.383 0.000 0.442 182 S N 4.485 120.083 115.700 -0.169 0.000 2.489 182 S HA -0.072 nan 4.470 nan 0.000 0.228 182 S C 0.522 174.946 174.600 -0.295 0.000 0.995 182 S CA 1.365 59.566 58.200 0.002 0.000 0.934 182 S CB 0.509 63.791 63.200 0.136 0.000 0.771 182 S HN 0.374 8.648 8.310 -0.061 0.000 0.522 183 E N 2.914 123.005 120.200 -0.182 0.000 2.052 183 E HA -0.065 nan 4.350 nan 0.000 0.283 183 E C -1.704 174.840 176.600 -0.092 0.000 1.071 183 E CA 0.014 56.303 56.400 -0.185 0.000 0.851 183 E CB 0.245 29.908 29.700 -0.062 0.000 1.066 183 E HN -0.859 7.396 8.360 -0.110 0.039 0.396 184 H N 1.484 120.557 119.070 0.005 0.000 2.852 184 H HA 0.252 nan 4.556 nan 0.000 0.274 184 H C -2.956 172.470 175.328 0.163 0.000 1.321 184 H CA -3.964 52.123 56.048 0.065 0.000 1.582 184 H CB -0.825 28.814 29.762 -0.205 0.000 1.699 184 H HN -0.401 7.530 8.280 -0.581 0.000 0.546 185 P HA -0.108 nan 4.420 nan 0.000 0.271 185 P C -0.429 177.087 177.300 0.359 0.000 1.216 185 P CA -0.453 62.796 63.100 0.249 0.000 0.776 185 P CB 0.758 32.541 31.700 0.138 0.000 0.881 186 E N 2.374 122.717 120.200 0.239 0.000 2.966 186 E HA -0.370 nan 4.350 nan 0.000 0.254 186 E C -0.769 175.901 176.600 0.117 0.000 0.923 186 E CA 0.817 57.281 56.400 0.106 0.000 0.960 186 E CB -0.096 29.558 29.700 -0.078 0.000 0.901 186 E HN 0.247 8.699 8.360 0.153 0.000 0.525 187 G N 4.301 113.174 108.800 0.121 0.000 2.360 187 G HA2 -0.052 nan 3.960 nan 0.000 0.276 187 G HA3 -0.052 nan 3.960 nan 0.000 0.276 187 G C -3.064 171.747 174.900 -0.148 0.000 1.256 187 G CA -0.249 44.845 45.100 -0.009 0.000 0.890 187 G HN -0.145 8.262 8.290 0.195 0.000 0.486 188 F N -0.314 119.607 119.950 -0.049 0.000 2.427 188 F HA 0.615 nan 4.527 nan 0.000 0.346 188 F C -0.863 174.785 175.800 -0.253 0.000 1.120 188 F CA -0.261 57.733 58.000 -0.009 0.000 1.033 188 F CB 1.983 40.986 39.000 0.006 0.000 1.126 188 F HN -0.049 8.323 8.300 0.121 0.000 0.462 189 Y N 2.387 122.851 120.300 0.274 0.000 2.730 189 Y HA 0.413 nan 4.550 nan 0.000 0.325 189 Y C -1.463 174.558 175.900 0.203 0.000 1.132 189 Y CA -1.749 56.471 58.100 0.199 0.000 1.206 189 Y CB 3.530 42.090 38.460 0.168 0.000 1.390 189 Y HN 0.985 9.454 8.280 0.503 0.113 0.555 190 N N -1.947 116.945 118.700 0.321 0.000 2.284 190 N HA 0.678 nan 4.740 nan 0.000 0.289 190 N C -2.217 173.497 175.510 0.340 0.000 1.179 190 N CA -0.526 52.697 53.050 0.288 0.000 0.774 190 N CB 3.583 42.179 38.487 0.182 0.000 1.548 190 N HN 0.318 8.897 8.380 0.330 0.000 0.473 191 W N -0.274 121.066 121.300 0.066 0.000 3.003 191 W HA 0.516 nan 4.660 nan 0.000 0.362 191 W C -0.272 176.259 176.519 0.019 0.000 1.213 191 W CA -1.065 56.301 57.345 0.035 0.000 1.157 191 W CB 0.318 29.811 29.460 0.055 0.000 1.493 191 W HN 0.846 9.343 8.180 0.529 0.000 0.589 192 H N 2.678 121.469 119.070 -0.465 0.000 2.394 192 H HA -0.411 nan 4.556 nan 0.000 0.297 192 H C -0.139 174.670 175.328 -0.865 0.000 1.113 192 H CA 2.953 58.558 56.048 -0.738 0.000 1.277 192 H CB 0.058 29.238 29.762 -0.970 0.000 1.370 192 H HN 0.690 8.896 8.280 -0.123 0.000 0.506 193 H N -4.808 113.736 119.070 -0.877 0.000 2.517 193 H HA 0.074 nan 4.556 nan 0.000 0.282 193 H C -0.285 175.018 175.328 -0.042 0.000 1.023 193 H CA 0.390 56.168 56.048 -0.450 0.000 1.169 193 H CB -0.046 29.466 29.762 -0.418 0.000 1.454 193 H HN -0.155 6.963 8.280 -1.887 0.030 0.556 194 G N -1.816 107.084 108.800 0.166 0.000 2.280 194 G HA2 -0.174 nan 3.960 nan 0.000 0.277 194 G HA3 -0.174 nan 3.960 nan 0.000 0.277 194 G C -2.795 172.354 174.900 0.414 0.000 1.288 194 G CA -0.580 44.683 45.100 0.271 0.000 1.075 194 G HN -0.349 7.814 8.290 0.053 0.159 0.480 195 A N 0.131 123.143 122.820 0.320 0.000 2.371 195 A HA 0.624 nan 4.320 nan 0.000 0.257 195 A C -0.612 177.186 177.584 0.357 0.000 1.089 195 A CA -0.229 52.009 52.037 0.334 0.000 0.794 195 A CB 0.821 19.990 19.000 0.281 0.000 1.029 195 A HN 0.120 8.426 8.150 0.260 0.000 0.488 196 V N 0.426 120.556 119.914 0.359 0.000 2.709 196 V HA 0.412 nan 4.120 nan 0.000 0.308 196 V C -1.758 174.519 176.094 0.304 0.000 1.062 196 V CA -0.937 61.512 62.300 0.249 0.000 0.901 196 V CB 3.060 34.957 31.823 0.122 0.000 1.003 196 V HN 0.463 8.802 8.190 0.413 0.099 0.425 197 Q N 5.093 124.980 119.800 0.144 0.000 2.282 197 Q HA 0.752 nan 4.340 nan 0.000 0.260 197 Q C -2.409 173.594 176.000 0.005 0.000 0.964 197 Q CA -1.989 53.727 55.803 -0.145 0.000 0.880 197 Q CB 4.146 32.685 28.738 -0.331 0.000 1.286 197 Q HN 0.791 9.144 8.270 0.137 0.000 0.445 198 Y N 8.612 128.793 120.300 -0.198 0.000 2.345 198 Y HA 0.515 nan 4.550 nan 0.000 0.331 198 Y C -2.606 173.115 175.900 -0.297 0.000 0.959 198 Y CA -2.059 55.795 58.100 -0.411 0.000 1.204 198 Y CB 1.650 39.736 38.460 -0.623 0.000 1.135 198 Y HN 0.851 9.119 8.280 -0.019 0.000 0.477 199 S N 5.857 121.159 115.700 -0.663 0.000 2.536 199 S HA 0.371 nan 4.470 nan 0.000 0.271 199 S C -0.002 174.292 174.600 -0.511 0.000 1.134 199 S CA -0.926 56.960 58.200 -0.524 0.000 0.897 199 S CB 1.818 64.838 63.200 -0.300 0.000 1.094 199 S HN 0.542 8.509 8.310 -0.571 0.000 0.473 200 G N 8.125 116.670 108.800 -0.425 0.000 2.249 200 G HA2 -0.399 nan 3.960 nan 0.000 0.273 200 G HA3 -0.399 nan 3.960 nan 0.000 0.273 200 G C 0.009 174.695 174.900 -0.357 0.000 1.036 200 G CA 0.709 45.625 45.100 -0.307 0.000 0.824 200 G HN 0.300 8.544 8.290 -0.388 -0.186 0.504 201 G N -2.483 105.949 108.800 -0.615 0.000 2.249 201 G HA2 -0.502 nan 3.960 nan 0.000 0.273 201 G HA3 -0.502 nan 3.960 nan 0.000 0.273 201 G C -0.986 173.758 174.900 -0.260 0.000 1.036 201 G CA 0.106 44.935 45.100 -0.452 0.000 0.824 201 G HN 0.385 8.156 8.290 -0.841 0.015 0.504 202 R N -1.943 118.289 120.500 -0.447 0.000 2.621 202 R HA 0.276 nan 4.340 nan 0.000 0.284 202 R C -1.892 174.326 176.300 -0.137 0.000 0.998 202 R CA -1.661 54.345 56.100 -0.157 0.000 0.895 202 R CB 3.241 33.471 30.300 -0.117 0.000 1.195 202 R HN -0.618 7.071 8.270 -0.731 0.143 0.450 203 F N 2.375 122.373 119.950 0.080 0.000 2.391 203 F HA 0.512 nan 4.527 nan 0.000 0.359 203 F C -0.837 174.927 175.800 -0.061 0.000 1.122 203 F CA -0.465 57.548 58.000 0.021 0.000 1.120 203 F CB 0.828 39.770 39.000 -0.096 0.000 1.142 203 F HN 0.593 9.059 8.300 0.277 0.000 0.483 204 T N 1.457 116.075 114.554 0.106 0.000 2.924 204 T HA 0.976 nan 4.350 nan 0.000 0.291 204 T C -1.641 173.100 174.700 0.068 0.000 1.045 204 T CA -2.561 59.573 62.100 0.057 0.000 1.015 204 T CB 2.520 71.407 68.868 0.031 0.000 1.103 204 T HN 1.019 9.206 8.240 0.092 0.108 0.496 205 I N -6.241 114.378 120.570 0.081 0.000 3.191 205 I HA 0.839 nan 4.170 nan 0.000 0.313 205 I C -2.767 173.439 176.117 0.148 0.000 1.193 205 I CA -3.482 57.892 61.300 0.125 0.000 0.968 205 I CB 2.086 40.151 38.000 0.110 0.000 1.262 205 I HN 0.658 8.919 8.210 0.085 0.000 0.456 206 P HA -0.071 nan 4.420 nan 0.000 0.267 206 P C -1.617 175.760 177.300 0.129 0.000 1.200 206 P CA -0.231 62.951 63.100 0.136 0.000 0.772 206 P CB 0.170 31.952 31.700 0.136 0.000 0.855 207 R N 3.124 123.685 120.500 0.102 0.000 2.537 207 R HA -0.292 nan 4.340 nan 0.000 0.280 207 R C 0.991 177.335 176.300 0.074 0.000 1.058 207 R CA 1.186 57.344 56.100 0.096 0.000 1.057 207 R CB 0.276 30.622 30.300 0.076 0.000 0.973 207 R HN 0.350 8.674 8.270 0.091 0.000 0.438 208 G N 4.609 113.447 108.800 0.064 0.000 2.212 208 G HA2 -0.430 nan 3.960 nan 0.000 0.255 208 G HA3 -0.430 nan 3.960 nan 0.000 0.255 208 G C -1.431 173.456 174.900 -0.021 0.000 1.062 208 G CA 0.336 45.444 45.100 0.014 0.000 0.815 208 G HN 0.728 9.073 8.290 0.091 0.000 0.497 209 V N -1.884 118.019 119.914 -0.018 0.000 3.058 209 V HA 0.193 nan 4.120 nan 0.000 0.233 209 V C 0.295 176.247 176.094 -0.237 0.000 1.255 209 V CA 1.096 63.365 62.300 -0.051 0.000 1.267 209 V CB 1.447 33.345 31.823 0.126 0.000 1.049 209 V HN -0.142 8.065 8.190 0.028 0.000 0.486 210 G N -1.714 106.945 108.800 -0.234 0.000 2.425 210 G HA2 0.145 nan 3.960 nan 0.000 0.302 210 G HA3 0.145 nan 3.960 nan 0.000 0.302 210 G C -1.656 172.454 174.900 -1.316 0.000 1.159 210 G CA -0.636 44.017 45.100 -0.745 0.000 0.865 210 G HN -0.296 7.954 8.290 -0.066 0.000 0.515 211 G N -1.106 106.865 108.800 -1.381 0.000 2.510 211 G HA2 0.095 nan 3.960 nan 0.000 0.277 211 G HA3 0.095 nan 3.960 nan 0.000 0.277 211 G C -2.437 172.155 174.900 -0.513 0.000 1.223 211 G CA -0.000 44.469 45.100 -1.050 0.000 0.887 211 G HN 0.043 8.064 8.290 -1.045 -0.358 0.485 212 R N 1.672 122.052 120.500 -0.199 0.000 2.500 212 R HA -0.460 nan 4.340 nan 0.000 0.281 212 R C 0.624 176.939 176.300 0.025 0.000 0.953 212 R CA 2.062 58.154 56.100 -0.013 0.000 1.108 212 R CB -0.603 29.692 30.300 -0.009 0.000 0.901 212 R HN 0.223 8.372 8.270 -0.202 0.000 0.410 213 G N 6.018 114.876 108.800 0.096 0.000 2.212 213 G HA2 -0.368 nan 3.960 nan 0.000 0.266 213 G HA3 -0.368 nan 3.960 nan 0.000 0.266 213 G C 0.331 175.362 174.900 0.218 0.000 0.978 213 G CA 0.921 46.074 45.100 0.090 0.000 0.632 213 G HN 0.338 8.601 8.290 0.130 0.105 0.537 214 D N 2.318 122.877 120.400 0.266 0.000 2.348 214 D HA -0.166 nan 4.640 nan 0.000 0.216 214 D C 0.018 176.631 176.300 0.522 0.000 0.970 214 D CA 1.505 55.737 54.000 0.387 0.000 0.889 214 D CB -0.210 40.801 40.800 0.351 0.000 0.912 214 D HN -0.318 8.087 8.370 0.199 0.085 0.524 215 A N -2.029 121.064 122.820 0.457 0.000 2.524 215 A HA -0.147 nan 4.320 nan 0.000 0.250 215 A C 0.086 177.832 177.584 0.270 0.000 1.078 215 A CA 1.326 53.572 52.037 0.348 0.000 0.761 215 A CB -0.522 18.610 19.000 0.220 0.000 1.012 215 A HN -0.380 7.969 8.150 0.412 0.048 0.500 216 G N 2.794 111.743 108.800 0.250 0.000 2.253 216 G HA2 -0.380 nan 3.960 nan 0.000 0.209 216 G HA3 -0.380 nan 3.960 nan 0.000 0.209 216 G C -0.477 174.558 174.900 0.226 0.000 0.997 216 G CA -0.275 44.959 45.100 0.224 0.000 0.640 216 G HN 0.973 9.302 8.290 0.254 0.114 0.496 217 R N 2.145 122.789 120.500 0.239 0.000 2.543 217 R HA 0.266 nan 4.340 nan 0.000 0.277 217 R C -2.015 174.389 176.300 0.173 0.000 1.074 217 R CA -1.913 54.273 56.100 0.142 0.000 1.076 217 R CB -0.016 30.373 30.300 0.149 0.000 0.993 217 R HN -0.468 7.939 8.270 0.328 0.060 0.459 218 P HA 0.497 nan 4.420 nan 0.000 0.281 218 P C -1.298 176.018 177.300 0.028 0.000 1.264 218 P CA -1.262 61.839 63.100 0.003 0.000 0.824 218 P CB 1.124 32.733 31.700 -0.152 0.000 1.092 219 I N 0.521 121.025 120.570 -0.110 0.000 2.378 219 I HA 0.266 nan 4.170 nan 0.000 0.291 219 I C -0.706 175.337 176.117 -0.125 0.000 0.992 219 I CA -0.960 60.254 61.300 -0.143 0.000 1.154 219 I CB 2.214 39.911 38.000 -0.505 0.000 1.315 219 I HN 0.253 8.367 8.210 -0.160 0.000 0.448 220 M N 5.508 125.109 119.600 0.001 0.000 2.644 220 M HA 0.794 nan 4.480 nan 0.000 0.316 220 M C -1.307 175.103 176.300 0.183 0.000 1.200 220 M CA -2.938 52.369 55.300 0.012 0.000 0.944 220 M CB 1.704 34.293 32.600 -0.019 0.000 1.691 220 M HN 0.902 9.242 8.290 0.084 0.000 0.471 221 D N 0.640 121.139 120.400 0.165 0.000 2.549 221 D HA 0.176 nan 4.640 nan 0.000 0.270 221 D C 0.820 177.163 176.300 0.073 0.000 1.181 221 D CA -1.441 52.684 54.000 0.208 0.000 1.070 221 D CB 1.236 42.187 40.800 0.252 0.000 1.154 221 D HN 0.580 8.993 8.370 0.073 0.000 0.602 222 N N -1.435 117.276 118.700 0.018 0.000 2.550 222 N HA -0.090 nan 4.740 nan 0.000 0.186 222 N C 0.466 175.992 175.510 0.025 0.000 1.110 222 N CA 2.105 55.162 53.050 0.012 0.000 0.912 222 N CB -0.424 38.056 38.487 -0.012 0.000 0.968 222 N HN 0.306 8.675 8.380 -0.019 0.000 0.448 223 S N -2.024 113.697 115.700 0.035 0.000 2.577 223 S HA 0.093 nan 4.470 nan 0.000 0.219 223 S C 0.423 175.053 174.600 0.051 0.000 0.962 223 S CA 0.292 58.515 58.200 0.038 0.000 0.921 223 S CB 0.519 63.740 63.200 0.035 0.000 0.789 223 S HN -0.340 8.190 8.310 0.042 -0.195 0.497 224 G N 1.757 110.589 108.800 0.053 0.000 2.153 224 G HA2 -0.480 nan 3.960 nan 0.000 0.252 224 G HA3 -0.480 nan 3.960 nan 0.000 0.252 224 G C -1.149 173.789 174.900 0.063 0.000 0.994 224 G CA 0.519 45.662 45.100 0.072 0.000 0.698 224 G HN -0.285 7.975 8.290 0.047 0.058 0.521 225 R N -1.163 119.350 120.500 0.023 0.000 2.540 225 R HA 0.372 nan 4.340 nan 0.000 0.287 225 R C -0.998 175.245 176.300 -0.095 0.000 0.980 225 R CA -1.121 54.973 56.100 -0.009 0.000 0.966 225 R CB 2.350 32.644 30.300 -0.011 0.000 1.106 225 R HN -0.521 8.011 8.270 0.029 -0.244 0.480 226 V N 2.079 121.914 119.914 -0.131 0.000 2.498 226 V HA 0.389 nan 4.120 nan 0.000 0.279 226 V C 0.218 176.219 176.094 -0.154 0.000 1.048 226 V CA 1.230 63.453 62.300 -0.128 0.000 0.967 226 V CB -0.115 31.689 31.823 -0.031 0.000 0.988 226 V HN 0.062 8.215 8.190 -0.062 0.000 0.473 227 V N -0.215 119.583 119.914 -0.194 0.000 3.604 227 V HA 0.634 nan 4.120 nan 0.000 0.277 227 V C -1.567 174.396 176.094 -0.218 0.000 1.399 227 V CA -0.883 61.204 62.300 -0.354 0.000 1.034 227 V CB 1.262 32.772 31.823 -0.522 0.000 0.824 227 V HN 0.680 8.752 8.190 -0.197 0.000 0.439 228 A N -2.226 120.495 122.820 -0.164 0.000 2.597 228 A HA 0.430 nan 4.320 nan 0.000 0.292 228 A C -2.974 174.532 177.584 -0.130 0.000 1.057 228 A CA -0.173 51.728 52.037 -0.226 0.000 0.674 228 A CB 2.758 21.265 19.000 -0.823 0.000 1.278 228 A HN -0.813 7.247 8.150 -0.149 0.000 0.416 229 I N -0.185 120.333 120.570 -0.086 0.000 2.436 229 I HA 0.498 nan 4.170 nan 0.000 0.289 229 I C -0.838 175.252 176.117 -0.045 0.000 1.010 229 I CA -1.478 59.818 61.300 -0.005 0.000 1.098 229 I CB 3.004 41.052 38.000 0.079 0.000 1.266 229 I HN 0.025 8.163 8.210 -0.121 0.000 0.434 230 V N 7.150 127.075 119.914 0.019 0.000 2.508 230 V HA 0.114 nan 4.120 nan 0.000 0.281 230 V C -0.051 176.110 176.094 0.112 0.000 1.041 230 V CA 1.205 63.532 62.300 0.046 0.000 1.016 230 V CB -0.841 31.107 31.823 0.207 0.000 0.984 230 V HN 0.841 9.077 8.190 0.077 0.000 0.478 231 L N 6.577 127.826 121.223 0.043 0.000 2.425 231 L HA 0.341 nan 4.340 nan 0.000 0.215 231 L C -0.467 176.463 176.870 0.099 0.000 1.065 231 L CA 0.637 55.550 54.840 0.123 0.000 0.842 231 L CB 1.288 43.382 42.059 0.059 0.000 1.033 231 L HN 0.638 8.840 8.230 -0.046 0.000 0.474 232 G N -7.150 101.526 108.800 -0.205 0.000 2.335 232 G HA2 0.073 nan 3.960 nan 0.000 0.291 232 G HA3 0.073 nan 3.960 nan 0.000 0.291 232 G C -2.546 171.577 174.900 -1.294 0.000 1.261 232 G CA 0.323 44.982 45.100 -0.736 0.000 0.871 232 G HN -0.875 7.277 8.290 -0.231 0.000 0.491 233 G N -3.170 104.577 108.800 -1.756 0.000 2.646 233 G HA2 0.643 nan 3.960 nan 0.000 0.291 233 G HA3 0.643 nan 3.960 nan 0.000 0.291 233 G C -3.172 171.448 174.900 -0.467 0.000 1.445 233 G CA 0.041 44.502 45.100 -1.064 0.000 0.814 233 G HN -0.418 6.767 8.290 -1.843 0.000 0.495 234 A N -0.525 122.190 122.820 -0.175 0.000 2.331 234 A HA 0.619 nan 4.320 nan 0.000 0.320 234 A C -2.115 175.499 177.584 0.050 0.000 1.138 234 A CA -2.014 49.995 52.037 -0.047 0.000 0.790 234 A CB 2.883 21.845 19.000 -0.064 0.000 1.206 234 A HN 0.891 8.829 8.150 -0.155 0.120 0.470 235 D N 3.455 123.906 120.400 0.085 0.000 2.348 235 D HA -0.112 nan 4.640 nan 0.000 0.259 235 D C -0.059 176.273 176.300 0.054 0.000 1.296 235 D CA 0.184 54.241 54.000 0.095 0.000 0.931 235 D CB -0.137 40.721 40.800 0.097 0.000 1.067 235 D HN 0.595 9.012 8.370 0.079 0.000 0.503 236 E N 5.906 126.136 120.200 0.050 0.000 2.437 236 E HA 0.168 nan 4.350 nan 0.000 0.195 236 E C 0.459 177.079 176.600 0.032 0.000 1.029 236 E CA -0.965 55.453 56.400 0.030 0.000 0.948 236 E CB -0.025 29.686 29.700 0.020 0.000 1.082 236 E HN 0.040 8.438 8.360 0.064 0.000 0.456 237 G N 0.474 109.298 108.800 0.041 0.000 5.452 237 G HA2 -0.471 nan 3.960 nan 0.000 0.310 237 G HA3 -0.471 nan 3.960 nan 0.000 0.310 237 G C 1.295 176.219 174.900 0.041 0.000 1.392 237 G CA 1.956 47.078 45.100 0.037 0.000 0.942 237 G HN 0.044 8.538 8.290 0.049 -0.175 0.776 238 T N 0.964 115.540 114.554 0.036 0.000 3.148 238 T HA -0.025 nan 4.350 nan 0.000 0.253 238 T C -0.529 174.201 174.700 0.051 0.000 1.134 238 T CA 0.683 62.806 62.100 0.039 0.000 1.051 238 T CB 0.067 68.954 68.868 0.031 0.000 0.959 238 T HN 0.032 8.249 8.240 0.031 0.042 0.525 239 R N -3.437 117.097 120.500 0.056 0.000 2.774 239 R HA 0.234 nan 4.340 nan 0.000 0.279 239 R C -2.019 174.328 176.300 0.079 0.000 1.022 239 R CA -1.075 55.067 56.100 0.070 0.000 0.855 239 R CB 0.690 31.026 30.300 0.060 0.000 1.279 239 R HN -0.788 7.446 8.270 0.052 0.066 0.485 240 T N 1.586 116.202 114.554 0.103 0.000 2.770 240 T HA 0.561 nan 4.350 nan 0.000 0.283 240 T C -1.476 173.270 174.700 0.077 0.000 0.988 240 T CA -0.257 61.919 62.100 0.126 0.000 0.957 240 T CB 1.539 70.551 68.868 0.239 0.000 0.930 240 T HN 0.548 8.852 8.240 0.108 0.000 0.443 241 A N 7.165 130.002 122.820 0.029 0.000 2.274 241 A HA 0.910 nan 4.320 nan 0.000 0.309 241 A C -1.585 175.956 177.584 -0.071 0.000 1.226 241 A CA -1.892 50.139 52.037 -0.010 0.000 0.853 241 A CB 1.219 20.206 19.000 -0.022 0.000 1.146 241 A HN 1.069 9.235 8.150 0.027 0.000 0.518 242 L N 3.194 124.377 121.223 -0.066 0.000 2.326 242 L HA 0.262 nan 4.340 nan 0.000 0.278 242 L C -0.546 176.241 176.870 -0.139 0.000 1.092 242 L CA -0.817 53.927 54.840 -0.160 0.000 0.810 242 L CB 0.582 42.546 42.059 -0.159 0.000 1.153 242 L HN 0.605 8.831 8.230 -0.005 0.000 0.439 243 S N 2.678 118.244 115.700 -0.224 0.000 2.465 243 S HA 0.343 nan 4.470 nan 0.000 0.279 243 S C -1.123 173.399 174.600 -0.130 0.000 1.201 243 S CA -0.314 57.791 58.200 -0.158 0.000 1.053 243 S CB 0.257 63.339 63.200 -0.197 0.000 0.953 243 S HN 0.271 8.254 8.310 -0.352 0.116 0.488 244 V N 1.531 121.395 119.914 -0.084 0.000 3.102 244 V HA 0.928 nan 4.120 nan 0.000 0.312 244 V C -2.065 173.959 176.094 -0.116 0.000 1.135 244 V CA -2.509 59.727 62.300 -0.108 0.000 1.022 244 V CB 3.810 35.547 31.823 -0.142 0.000 1.056 244 V HN 0.451 8.609 8.190 -0.053 0.000 0.436 245 V N 2.211 122.019 119.914 -0.176 0.000 2.417 245 V HA 0.757 nan 4.120 nan 0.000 0.291 245 V C -1.036 174.784 176.094 -0.457 0.000 1.024 245 V CA -1.221 60.879 62.300 -0.334 0.000 0.861 245 V CB 1.461 33.071 31.823 -0.356 0.000 0.985 245 V HN 0.509 8.604 8.190 -0.158 0.000 0.436 246 T N 1.919 116.125 114.554 -0.580 0.000 2.804 246 T HA 0.744 nan 4.350 nan 0.000 0.290 246 T C -2.046 172.222 174.700 -0.719 0.000 1.099 246 T CA -1.799 60.090 62.100 -0.352 0.000 1.011 246 T CB 3.435 72.354 68.868 0.086 0.000 1.291 246 T HN 0.485 8.387 8.240 -0.564 0.000 0.523 247 W N -0.636 120.645 121.300 -0.033 0.000 2.957 247 W HA 0.508 nan 4.660 nan 0.000 0.336 247 W C -0.293 176.310 176.519 0.139 0.000 1.087 247 W CA -0.725 56.581 57.345 -0.066 0.000 1.235 247 W CB 3.733 33.046 29.460 -0.246 0.000 1.399 247 W HN 0.418 8.933 8.180 0.558 0.000 0.480 248 N N 2.528 121.360 118.700 0.220 0.000 2.327 248 N HA 0.052 nan 4.740 nan 0.000 0.257 248 N C 1.410 177.016 175.510 0.158 0.000 1.281 248 N CA -0.373 52.770 53.050 0.155 0.000 0.942 248 N CB 0.879 39.410 38.487 0.073 0.000 1.199 248 N HN 0.359 8.819 8.380 0.134 0.000 0.532 249 S N 0.182 115.935 115.700 0.088 0.000 2.387 249 S HA -0.226 nan 4.470 nan 0.000 0.230 249 S C 0.505 175.145 174.600 0.067 0.000 1.035 249 S CA 2.994 61.234 58.200 0.067 0.000 1.014 249 S CB -0.441 62.778 63.200 0.031 0.000 0.836 249 S HN 0.344 8.689 8.310 0.058 0.000 0.466 250 K N -0.384 120.053 120.400 0.062 0.000 2.432 250 K HA -0.051 nan 4.320 nan 0.000 0.196 250 K C -0.013 176.624 176.600 0.061 0.000 1.038 250 K CA -0.025 56.292 56.287 0.050 0.000 0.986 250 K CB 0.039 32.562 32.500 0.038 0.000 0.782 250 K HN 0.005 8.279 8.250 0.060 0.012 0.485 251 G N -1.514 107.349 108.800 0.105 0.000 2.159 251 G HA2 -0.321 nan 3.960 nan 0.000 0.227 251 G HA3 -0.321 nan 3.960 nan 0.000 0.227 251 G C -1.475 173.546 174.900 0.201 0.000 0.986 251 G CA -0.163 45.014 45.100 0.128 0.000 0.651 251 G HN -0.255 7.908 8.290 0.127 0.202 0.523 252 K N 0.694 121.172 120.400 0.130 0.000 2.322 252 K HA 0.071 nan 4.320 nan 0.000 0.283 252 K C -0.306 176.237 176.600 -0.095 0.000 1.042 252 K CA -0.250 56.062 56.287 0.041 0.000 0.958 252 K CB 1.103 33.606 32.500 0.005 0.000 0.984 252 K HN -0.431 7.882 8.250 0.105 0.000 0.473 253 T N 6.138 120.472 114.554 -0.365 0.000 2.870 253 T HA 0.191 nan 4.350 nan 0.000 0.300 253 T C -0.305 173.900 174.700 -0.825 0.000 0.989 253 T CA 1.096 62.584 62.100 -1.020 0.000 1.139 253 T CB 0.075 68.157 68.868 -1.310 0.000 0.920 253 T HN 0.190 8.265 8.240 -0.275 0.000 0.537 254 I N 5.492 125.678 120.570 -0.640 0.000 2.498 254 I HA 0.382 nan 4.170 nan 0.000 0.290 254 I C -1.485 174.544 176.117 -0.147 0.000 1.032 254 I CA -1.273 59.893 61.300 -0.223 0.000 1.073 254 I CB 4.110 42.033 38.000 -0.130 0.000 1.251 254 I HN 0.860 8.455 8.210 -0.863 0.097 0.426 255 K N 6.780 127.224 120.400 0.074 0.000 2.394 255 K HA 0.476 nan 4.320 nan 0.000 0.260 255 K C -1.037 175.566 176.600 0.005 0.000 0.967 255 K CA -1.217 55.096 56.287 0.042 0.000 0.855 255 K CB 1.724 34.287 32.500 0.106 0.000 1.101 255 K HN 0.080 8.420 8.250 0.151 0.000 0.433 256 T N 10.267 124.811 114.554 -0.016 0.000 2.770 256 T HA 0.338 nan 4.350 nan 0.000 0.283 256 T C -1.638 173.044 174.700 -0.031 0.000 0.988 256 T CA -0.480 61.615 62.100 -0.008 0.000 0.957 256 T CB 1.435 70.318 68.868 0.026 0.000 0.930 256 T HN 0.347 8.567 8.240 -0.033 0.000 0.443 257 T N 8.695 123.224 114.554 -0.042 0.000 2.906 257 T HA 0.512 nan 4.350 nan 0.000 0.302 257 T C -2.430 172.230 174.700 -0.067 0.000 1.002 257 T CA -1.930 60.129 62.100 -0.069 0.000 0.988 257 T CB 0.754 69.574 68.868 -0.079 0.000 0.972 257 T HN 0.247 8.466 8.240 -0.035 0.000 0.447 258 P HA 0.080 nan 4.420 nan 0.000 0.272 258 P C -1.608 175.650 177.300 -0.069 0.000 1.230 258 P CA -0.741 62.320 63.100 -0.065 0.000 0.788 258 P CB 0.795 32.453 31.700 -0.069 0.000 0.949 259 E N 2.273 122.441 120.200 -0.053 0.000 2.360 259 E HA -0.180 nan 4.350 nan 0.000 0.269 259 E C 0.675 177.246 176.600 -0.049 0.000 1.022 259 E CA 0.874 57.244 56.400 -0.049 0.000 0.887 259 E CB 0.295 29.974 29.700 -0.036 0.000 0.990 259 E HN 0.408 8.740 8.360 -0.045 0.000 0.426 260 G N 4.645 113.414 108.800 -0.051 0.000 2.136 260 G HA2 -0.266 nan 3.960 nan 0.000 0.242 260 G HA3 -0.266 nan 3.960 nan 0.000 0.242 260 G C -0.455 174.403 174.900 -0.069 0.000 0.989 260 G CA -0.145 44.929 45.100 -0.044 0.000 0.682 260 G HN 0.303 8.561 8.290 -0.053 0.000 0.522 261 T N 1.402 115.890 114.554 -0.110 0.000 2.870 261 T HA -0.089 nan 4.350 nan 0.000 0.300 261 T C -0.141 174.445 174.700 -0.190 0.000 0.989 261 T CA 1.497 63.486 62.100 -0.186 0.000 1.139 261 T CB 0.458 69.197 68.868 -0.216 0.000 0.920 261 T HN -0.495 7.652 8.240 -0.102 0.032 0.537 262 E N 6.160 126.213 120.200 -0.244 0.000 2.222 262 E HA 0.283 nan 4.350 nan 0.000 0.267 262 E C 0.469 176.914 176.600 -0.257 0.000 0.963 262 E CA -1.898 54.411 56.400 -0.152 0.000 0.837 262 E CB 1.958 31.686 29.700 0.046 0.000 1.183 262 E HN -0.004 8.048 8.360 -0.335 0.107 0.403 263 E N 1.553 121.694 120.200 -0.099 0.000 2.150 263 E HA -0.210 nan 4.350 nan 0.000 0.193 263 E C 0.371 177.174 176.600 0.339 0.000 0.985 263 E CA 2.437 58.801 56.400 -0.061 0.000 0.814 263 E CB 0.103 29.763 29.700 -0.066 0.000 0.752 263 E HN 0.690 9.026 8.360 -0.040 0.000 0.466 264 W N -5.546 115.838 121.300 0.140 0.000 5.963 264 W HA -0.236 nan 4.660 nan 0.000 0.400 264 W C -0.395 176.228 176.519 0.173 0.000 1.530 264 W CA -0.290 57.150 57.345 0.157 0.000 1.004 264 W CB -2.258 27.311 29.460 0.180 0.000 2.706 264 W HN 0.096 8.590 8.180 0.523 0.000 1.495 265 S N -1.329 114.578 115.700 0.344 0.000 3.248 265 S HA 0.043 nan 4.470 nan 0.000 0.173 265 S C -0.370 174.304 174.600 0.123 0.000 0.749 265 S CA -0.464 57.860 58.200 0.206 0.000 0.898 265 S CB 0.752 64.077 63.200 0.209 0.000 1.027 265 S HN -0.581 7.922 8.310 0.322 0.000 0.781 266 A N 0.000 122.886 122.820 0.109 0.000 2.254 266 A HA 0.000 nan 4.320 nan 0.000 0.244 266 A CA 0.000 52.077 52.037 0.067 0.000 0.836 266 A CB 0.000 19.035 19.000 0.058 0.000 0.831 266 A HN 0.000 8.231 8.150 0.135 0.000 0.486