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 2snw_1_A DATA FIRST_RESID 107 DATA SEQUENCE ALKLEADRLF DVKNEDGDVI GHALAMEGKV MKPLHVKGTI DHPVLSKLKF DATA SEQUENCE TKSSAYDMEF AQLPVNMRSE AFTYTSEHPE GFYNWHHGAV QYSGGRFTIP DATA SEQUENCE RGVGGRGDSG RPIMDNSGRV VAIVLGGADE GTRTALSVVT WNSKGKTIKT DATA SEQUENCE TPEGTEEW 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 0.001 0.000 0.836 107 A CB 0.000 19.000 19.000 0.001 0.000 0.831 108 L N 2.536 123.761 121.223 0.003 0.000 2.313 108 L HA 0.111 nan 4.340 nan 0.000 0.282 108 L C 0.208 177.081 176.870 0.005 0.000 1.092 108 L CA 0.014 54.857 54.840 0.004 0.000 0.831 108 L CB 0.555 42.616 42.059 0.004 0.000 1.159 108 L HN 0.319 8.551 8.230 0.002 0.000 0.442 109 K N 5.011 125.415 120.400 0.007 0.000 2.363 109 K HA 0.112 nan 4.320 nan 0.000 0.240 109 K C -0.502 176.103 176.600 0.009 0.000 1.169 109 K CA -0.241 56.050 56.287 0.008 0.000 1.131 109 K CB -0.952 31.554 32.500 0.011 0.000 1.771 109 K HN 0.531 8.786 8.250 0.008 0.000 0.380 110 L N 1.626 122.852 121.223 0.006 0.000 2.711 110 L HA -0.093 nan 4.340 nan 0.000 0.242 110 L C -0.058 176.814 176.870 0.004 0.000 1.153 110 L CA 0.036 54.879 54.840 0.006 0.000 0.898 110 L CB 0.253 42.315 42.059 0.004 0.000 1.044 110 L HN 0.132 8.323 8.230 0.005 0.042 0.437 111 E N -0.215 119.986 120.200 0.001 0.000 2.199 111 E HA 0.187 nan 4.350 nan 0.000 0.269 111 E C -1.196 175.399 176.600 -0.007 0.000 0.899 111 E CA -1.010 55.386 56.400 -0.007 0.000 0.772 111 E CB 1.789 31.482 29.700 -0.012 0.000 1.155 111 E HN -0.544 7.730 8.360 0.003 0.088 0.408 112 A N 4.740 127.552 122.820 -0.013 0.000 2.462 112 A HA 0.024 nan 4.320 nan 0.000 0.243 112 A C -0.920 176.635 177.584 -0.047 0.000 1.076 112 A CA 0.046 52.081 52.037 -0.004 0.000 0.773 112 A CB 0.761 19.764 19.000 0.005 0.000 1.010 112 A HN 0.249 8.389 8.150 -0.018 0.000 0.493 113 D N -0.168 120.218 120.400 -0.023 0.000 2.341 113 D HA 0.006 nan 4.640 nan 0.000 0.245 113 D C -0.680 175.446 176.300 -0.289 0.000 1.106 113 D CA 0.889 54.800 54.000 -0.148 0.000 0.905 113 D CB 0.875 41.604 40.800 -0.119 0.000 1.202 113 D HN -0.114 8.289 8.370 0.054 0.000 0.426 114 R N -1.073 119.122 120.500 -0.509 0.000 2.544 114 R HA 0.106 nan 4.340 nan 0.000 0.303 114 R C -1.848 174.081 176.300 -0.619 0.000 0.939 114 R CA 0.168 55.934 56.100 -0.557 0.000 1.102 114 R CB 1.311 31.110 30.300 -0.834 0.000 1.440 114 R HN 0.176 8.195 8.270 -0.417 0.000 0.532 115 L N -0.896 119.891 121.223 -0.727 0.000 2.362 115 L HA 0.600 nan 4.340 nan 0.000 0.275 115 L C -1.890 174.524 176.870 -0.759 0.000 0.998 115 L CA -0.939 53.626 54.840 -0.459 0.000 0.820 115 L CB 2.071 44.066 42.059 -0.107 0.000 1.270 115 L HN -0.623 7.207 8.230 -0.668 0.000 0.415 116 F N 3.913 123.948 119.950 0.142 0.000 2.620 116 F HA 0.348 nan 4.527 nan 0.000 0.320 116 F C -1.171 174.705 175.800 0.126 0.000 1.069 116 F CA -1.927 56.145 58.000 0.121 0.000 0.953 116 F CB 4.160 43.211 39.000 0.085 0.000 1.322 116 F HN 0.988 9.308 8.300 0.034 0.000 0.479 117 D N 0.565 121.119 120.400 0.256 0.000 2.175 117 D HA 0.475 nan 4.640 nan 0.000 0.248 117 D C -1.200 175.102 176.300 0.004 0.000 1.047 117 D CA -0.114 53.925 54.000 0.065 0.000 0.883 117 D CB 1.528 42.350 40.800 0.036 0.000 1.180 117 D HN 0.308 8.856 8.370 0.296 0.000 0.438 118 V N 2.718 122.560 119.914 -0.121 0.000 2.294 118 V HA 0.316 nan 4.120 nan 0.000 0.272 118 V C -1.087 174.945 176.094 -0.102 0.000 1.027 118 V CA -1.156 61.086 62.300 -0.098 0.000 0.823 118 V CB 0.032 31.782 31.823 -0.121 0.000 1.030 118 V HN 0.800 8.738 8.190 -0.269 0.090 0.457 119 K N 7.815 128.180 120.400 -0.058 0.000 2.118 119 K HA 0.526 nan 4.320 nan 0.000 0.267 119 K C -0.818 175.760 176.600 -0.037 0.000 0.991 119 K CA -0.629 55.632 56.287 -0.044 0.000 0.916 119 K CB 1.876 34.363 32.500 -0.021 0.000 1.041 119 K HN 0.332 8.560 8.250 -0.038 0.000 0.455 120 N N 4.547 123.228 118.700 -0.031 0.000 2.460 120 N HA -0.038 nan 4.740 nan 0.000 0.296 120 N C 0.194 175.695 175.510 -0.014 0.000 1.319 120 N CA -0.530 52.507 53.050 -0.022 0.000 0.945 120 N CB 0.095 38.572 38.487 -0.017 0.000 1.096 120 N HN 0.165 8.526 8.380 -0.031 0.000 0.538 121 E N -1.902 118.292 120.200 -0.009 0.000 2.435 121 E HA -0.031 nan 4.350 nan 0.000 0.195 121 E C -0.310 176.287 176.600 -0.004 0.000 1.029 121 E CA 1.892 58.289 56.400 -0.006 0.000 0.865 121 E CB -0.808 28.890 29.700 -0.004 0.000 0.833 121 E HN -0.007 8.348 8.360 -0.008 0.000 0.510 122 D N -2.420 117.977 120.400 -0.005 0.000 2.262 122 D HA -0.004 nan 4.640 nan 0.000 0.212 122 D C 1.244 177.541 176.300 -0.005 0.000 0.964 122 D CA 0.888 54.886 54.000 -0.004 0.000 0.875 122 D CB 1.668 42.466 40.800 -0.003 0.000 0.996 122 D HN -0.369 8.230 8.370 -0.007 -0.233 0.497 123 G N -0.832 107.964 108.800 -0.007 0.000 2.183 123 G HA2 -0.315 nan 3.960 nan 0.000 0.168 123 G HA3 -0.315 nan 3.960 nan 0.000 0.168 123 G C -0.912 173.981 174.900 -0.011 0.000 1.008 123 G CA -0.389 44.706 45.100 -0.007 0.000 0.677 123 G HN -0.197 8.390 8.290 -0.010 -0.303 0.498 124 D N 2.474 122.866 120.400 -0.014 0.000 2.389 124 D HA 0.065 nan 4.640 nan 0.000 0.247 124 D C -0.327 175.953 176.300 -0.032 0.000 1.128 124 D CA 0.370 54.359 54.000 -0.017 0.000 0.884 124 D CB 0.932 41.724 40.800 -0.013 0.000 1.194 124 D HN -0.540 8.028 8.370 -0.012 -0.205 0.441 125 V N 3.504 123.394 119.914 -0.041 0.000 2.415 125 V HA 0.093 nan 4.120 nan 0.000 0.267 125 V C 0.383 176.416 176.094 -0.102 0.000 1.042 125 V CA 0.819 63.068 62.300 -0.084 0.000 1.000 125 V CB -0.440 31.331 31.823 -0.086 0.000 1.015 125 V HN 0.379 8.552 8.190 -0.028 0.000 0.478 126 I N 2.309 122.809 120.570 -0.117 0.000 3.941 126 I HA 0.562 nan 4.170 nan 0.000 0.335 126 I C -0.788 175.259 176.117 -0.118 0.000 1.402 126 I CA -1.213 60.036 61.300 -0.085 0.000 1.112 126 I CB 0.059 38.032 38.000 -0.046 0.000 1.043 126 I HN 0.484 8.622 8.210 -0.120 0.000 0.395 127 G N -1.626 107.009 108.800 -0.276 0.000 2.324 127 G HA2 0.056 nan 3.960 nan 0.000 0.293 127 G HA3 0.056 nan 3.960 nan 0.000 0.293 127 G C -3.157 171.365 174.900 -0.630 0.000 1.297 127 G CA 0.205 45.136 45.100 -0.283 0.000 0.853 127 G HN -0.911 7.095 8.290 -0.372 0.061 0.535 128 H N -1.551 117.531 119.070 0.020 0.000 2.821 128 H HA 0.692 nan 4.556 nan 0.000 0.373 128 H C -1.527 173.841 175.328 0.067 0.000 1.165 128 H CA -1.822 54.252 56.048 0.042 0.000 1.154 128 H CB 4.031 33.811 29.762 0.030 0.000 1.765 128 H HN -0.081 8.241 8.280 0.069 0.000 0.549 129 A N 0.488 123.451 122.820 0.237 0.000 2.380 129 A HA 0.899 nan 4.320 nan 0.000 0.315 129 A C -2.527 175.272 177.584 0.358 0.000 1.101 129 A CA -1.907 50.279 52.037 0.247 0.000 0.771 129 A CB 3.372 22.494 19.000 0.205 0.000 1.287 129 A HN 0.687 9.006 8.150 0.282 0.000 0.436 130 L N -3.501 117.934 121.223 0.353 0.000 2.341 130 L HA 1.080 nan 4.340 nan 0.000 0.254 130 L C -2.497 174.629 176.870 0.428 0.000 1.040 130 L CA -1.519 53.539 54.840 0.364 0.000 0.837 130 L CB 4.340 46.572 42.059 0.288 0.000 1.425 130 L HN 0.526 8.939 8.230 0.304 0.000 0.414 131 A N -1.304 121.772 122.820 0.425 0.000 2.277 131 A HA 0.872 nan 4.320 nan 0.000 0.318 131 A C -2.611 175.147 177.584 0.291 0.000 1.339 131 A CA -1.179 51.056 52.037 0.331 0.000 0.875 131 A CB 0.879 20.058 19.000 0.298 0.000 1.158 131 A HN 0.515 8.909 8.150 0.406 0.000 0.514 132 M N 4.181 123.915 119.600 0.223 0.000 2.371 132 M HA 0.256 nan 4.480 nan 0.000 0.287 132 M C -1.132 175.190 176.300 0.038 0.000 1.149 132 M CA -0.215 55.192 55.300 0.178 0.000 0.929 132 M CB 3.965 36.673 32.600 0.180 0.000 1.683 132 M HN 0.777 9.182 8.290 0.192 0.000 0.470 133 E N 4.391 124.600 120.200 0.015 0.000 2.228 133 E HA -0.416 nan 4.350 nan 0.000 0.213 133 E C 0.184 176.763 176.600 -0.035 0.000 1.282 133 E CA 1.146 57.520 56.400 -0.043 0.000 0.707 133 E CB -2.365 27.248 29.700 -0.144 0.000 1.150 133 E HN 0.767 9.163 8.360 0.060 0.000 0.362 134 G N -5.479 103.321 108.800 -0.001 0.000 2.184 134 G HA2 -0.520 nan 3.960 nan 0.000 0.264 134 G HA3 -0.520 nan 3.960 nan 0.000 0.264 134 G C -1.237 173.679 174.900 0.027 0.000 0.975 134 G CA 0.630 45.734 45.100 0.006 0.000 0.642 134 G HN 0.581 8.878 8.290 0.011 0.000 0.536 135 K N -2.101 118.329 120.400 0.049 0.000 2.443 135 K HA 0.777 nan 4.320 nan 0.000 0.251 135 K C -1.857 174.840 176.600 0.162 0.000 0.972 135 K CA -1.860 54.487 56.287 0.101 0.000 0.833 135 K CB 3.629 36.194 32.500 0.108 0.000 1.317 135 K HN -0.582 7.505 8.250 0.038 0.186 0.441 136 V N 0.870 120.914 119.914 0.216 0.000 2.481 136 V HA 0.726 nan 4.120 nan 0.000 0.286 136 V C -1.294 175.031 176.094 0.384 0.000 1.042 136 V CA -0.577 61.896 62.300 0.289 0.000 0.928 136 V CB 0.701 32.718 31.823 0.323 0.000 0.986 136 V HN 0.506 8.814 8.190 0.195 0.000 0.462 137 M N 3.678 123.480 119.600 0.337 0.000 2.277 137 M HA 0.822 nan 4.480 nan 0.000 0.282 137 M C -2.524 173.914 176.300 0.230 0.000 1.074 137 M CA -0.339 55.159 55.300 0.330 0.000 0.954 137 M CB 3.503 36.302 32.600 0.332 0.000 1.672 137 M HN 1.037 9.517 8.290 0.318 0.000 0.471 138 K N 0.448 120.935 120.400 0.145 0.000 2.444 138 K HA 0.770 nan 4.320 nan 0.000 0.252 138 K C -3.036 173.595 176.600 0.052 0.000 0.993 138 K CA -3.038 53.286 56.287 0.061 0.000 0.847 138 K CB 0.960 33.421 32.500 -0.066 0.000 1.340 138 K HN 0.442 8.785 8.250 0.156 0.000 0.446 139 P HA 0.075 nan 4.420 nan 0.000 0.280 139 P C -0.077 177.192 177.300 -0.052 0.000 1.244 139 P CA -0.473 62.629 63.100 0.003 0.000 0.784 139 P CB 0.286 31.937 31.700 -0.081 0.000 0.913 140 L N 4.699 125.947 121.223 0.042 0.000 2.043 140 L HA -0.407 nan 4.340 nan 0.000 0.212 140 L C 0.949 177.836 176.870 0.028 0.000 1.075 140 L CA 3.157 58.017 54.840 0.033 0.000 0.752 140 L CB 0.334 42.440 42.059 0.079 0.000 0.891 140 L HN -0.063 8.117 8.230 0.105 0.113 0.432 141 H N -4.739 114.339 119.070 0.014 0.000 2.545 141 H HA -0.135 nan 4.556 nan 0.000 0.282 141 H C 0.440 175.776 175.328 0.013 0.000 1.020 141 H CA 1.317 57.372 56.048 0.012 0.000 1.243 141 H CB -0.486 29.286 29.762 0.016 0.000 1.377 141 H HN -0.601 7.981 8.280 0.218 -0.171 0.581 142 V N 3.341 123.061 119.914 -0.322 0.000 2.427 142 V HA -0.082 nan 4.120 nan 0.000 0.268 142 V C -0.786 175.244 176.094 -0.107 0.000 1.046 142 V CA 0.433 62.603 62.300 -0.217 0.000 0.970 142 V CB -0.619 31.058 31.823 -0.244 0.000 1.001 142 V HN -0.419 7.504 8.190 -0.369 0.045 0.476 143 K N 9.488 129.857 120.400 -0.050 0.000 2.231 143 K HA 0.339 nan 4.320 nan 0.000 0.255 143 K C -0.659 175.914 176.600 -0.044 0.000 1.108 143 K CA -1.930 54.334 56.287 -0.038 0.000 0.997 143 K CB -1.720 30.775 32.500 -0.008 0.000 1.549 143 K HN 0.220 8.454 8.250 -0.027 0.000 0.419 144 G N 0.843 109.604 108.800 -0.065 0.000 2.606 144 G HA2 0.347 nan 3.960 nan 0.000 0.300 144 G HA3 0.347 nan 3.960 nan 0.000 0.300 144 G C -1.939 172.918 174.900 -0.072 0.000 1.360 144 G CA 0.024 45.089 45.100 -0.059 0.000 0.783 144 G HN -0.729 7.510 8.290 -0.086 0.000 0.484 145 T N 1.679 116.201 114.554 -0.054 0.000 2.902 145 T HA 0.456 nan 4.350 nan 0.000 0.283 145 T C -0.453 174.221 174.700 -0.044 0.000 1.009 145 T CA -0.751 61.322 62.100 -0.046 0.000 1.051 145 T CB 1.910 70.769 68.868 -0.015 0.000 0.999 145 T HN 0.423 8.637 8.240 -0.042 0.000 0.474 146 I N 1.841 122.385 120.570 -0.043 0.000 2.396 146 I HA 0.012 nan 4.170 nan 0.000 0.289 146 I C -0.460 175.683 176.117 0.044 0.000 1.056 146 I CA 0.075 61.369 61.300 -0.011 0.000 1.365 146 I CB 0.812 38.783 38.000 -0.047 0.000 1.407 146 I HN 0.194 8.374 8.210 -0.049 0.000 0.509 147 D N 10.289 130.738 120.400 0.082 0.000 2.540 147 D HA -0.168 nan 4.640 nan 0.000 0.237 147 D C -1.644 174.759 176.300 0.172 0.000 1.181 147 D CA 0.572 54.633 54.000 0.102 0.000 1.119 147 D CB -1.262 39.597 40.800 0.099 0.000 1.119 147 D HN 0.376 8.798 8.370 0.088 0.000 0.498 148 H N 3.533 122.596 119.070 -0.010 0.000 3.123 148 H HA 0.232 nan 4.556 nan 0.000 0.346 148 H C -1.897 173.410 175.328 -0.035 0.000 1.138 148 H CA -1.118 54.907 56.048 -0.037 0.000 1.273 148 H CB 3.286 32.941 29.762 -0.178 0.000 1.926 148 H HN -0.041 8.268 8.280 0.105 0.034 0.524 149 P HA -0.147 nan 4.420 nan 0.000 0.217 149 P C 0.377 177.697 177.300 0.034 0.000 1.150 149 P CA 2.371 65.431 63.100 -0.067 0.000 0.832 149 P CB 0.466 32.089 31.700 -0.128 0.000 0.787 150 V N -3.474 116.532 119.914 0.154 0.000 2.374 150 V HA -0.075 nan 4.120 nan 0.000 0.241 150 V C 2.406 178.559 176.094 0.099 0.000 1.034 150 V CA 2.590 64.975 62.300 0.143 0.000 1.037 150 V CB -0.153 31.768 31.823 0.163 0.000 0.682 150 V HN -0.804 7.495 8.190 0.215 0.020 0.463 151 L N -2.854 118.428 121.223 0.098 0.000 2.549 151 L HA -0.212 nan 4.340 nan 0.000 0.229 151 L C 1.632 178.579 176.870 0.128 0.000 1.158 151 L CA 2.246 57.080 54.840 -0.009 0.000 0.842 151 L CB -0.992 40.911 42.059 -0.260 0.000 0.952 151 L HN -0.589 7.816 8.230 0.292 0.000 0.452 152 S N -1.567 114.202 115.700 0.114 0.000 2.503 152 S HA 0.020 nan 4.470 nan 0.000 0.217 152 S C 0.718 175.391 174.600 0.122 0.000 0.999 152 S CA 2.209 60.489 58.200 0.134 0.000 0.914 152 S CB 0.151 63.397 63.200 0.076 0.000 0.782 152 S HN -0.207 8.103 8.310 0.100 0.060 0.520 153 K N 0.205 120.647 120.400 0.071 0.000 2.417 153 K HA 0.044 nan 4.320 nan 0.000 0.196 153 K C -0.885 175.714 176.600 -0.001 0.000 1.023 153 K CA -0.792 55.516 56.287 0.035 0.000 1.122 153 K CB 0.106 32.616 32.500 0.016 0.000 0.850 153 K HN -0.599 7.689 8.250 0.062 0.000 0.521 154 L N 0.056 121.265 121.223 -0.024 0.000 2.439 154 L HA 0.182 nan 4.340 nan 0.000 0.259 154 L C -0.228 176.511 176.870 -0.219 0.000 1.129 154 L CA -0.773 53.953 54.840 -0.190 0.000 0.803 154 L CB 0.944 42.768 42.059 -0.391 0.000 1.161 154 L HN -0.839 7.338 8.230 0.048 0.082 0.462 155 K N 0.164 120.385 120.400 -0.297 0.000 2.265 155 K HA 0.206 nan 4.320 nan 0.000 0.267 155 K C -1.070 175.306 176.600 -0.374 0.000 0.994 155 K CA -0.957 55.215 56.287 -0.191 0.000 0.860 155 K CB 0.750 33.186 32.500 -0.107 0.000 1.099 155 K HN 0.012 8.083 8.250 -0.298 0.000 0.448 156 F N 2.931 122.831 119.950 -0.083 0.000 2.399 156 F HA 0.222 nan 4.527 nan 0.000 0.334 156 F C -0.257 175.411 175.800 -0.220 0.000 1.097 156 F CA -0.948 56.968 58.000 -0.141 0.000 1.076 156 F CB 1.468 40.404 39.000 -0.106 0.000 1.162 156 F HN 0.227 8.666 8.300 0.232 0.000 0.495 157 T N 6.086 120.470 114.554 -0.283 0.000 2.727 157 T HA 0.169 nan 4.350 nan 0.000 0.298 157 T C -0.341 174.078 174.700 -0.468 0.000 0.942 157 T CA -0.236 61.610 62.100 -0.423 0.000 0.997 157 T CB -0.104 68.367 68.868 -0.661 0.000 0.917 157 T HN 0.793 8.796 8.240 -0.395 0.000 0.487 158 K N 6.863 127.146 120.400 -0.194 0.000 2.156 158 K HA 0.164 nan 4.320 nan 0.000 0.242 158 K C -0.180 176.389 176.600 -0.053 0.000 1.033 158 K CA 0.175 56.405 56.287 -0.095 0.000 0.878 158 K CB 0.781 33.260 32.500 -0.035 0.000 1.057 158 K HN 0.372 8.542 8.250 -0.134 0.000 0.505 159 S N -0.943 114.785 115.700 0.046 0.000 2.835 159 S HA 0.247 nan 4.470 nan 0.000 0.140 159 S C -0.438 174.184 174.600 0.037 0.000 1.131 159 S CA 0.199 58.454 58.200 0.092 0.000 1.110 159 S CB -0.102 63.300 63.200 0.337 0.000 1.683 159 S HN -0.178 8.162 8.310 0.050 0.000 0.473 160 S N 4.324 120.017 115.700 -0.011 0.000 2.392 160 S HA -0.290 nan 4.470 nan 0.000 0.232 160 S C 1.839 176.406 174.600 -0.055 0.000 1.041 160 S CA 2.484 60.673 58.200 -0.019 0.000 1.026 160 S CB -0.209 62.972 63.200 -0.031 0.000 0.845 160 S HN 0.122 8.421 8.310 -0.018 0.000 0.465 161 A N 1.757 124.476 122.820 -0.169 0.000 1.892 161 A HA -0.152 nan 4.320 nan 0.000 0.218 161 A C 0.756 178.262 177.584 -0.130 0.000 1.188 161 A CA 2.425 54.295 52.037 -0.278 0.000 0.631 161 A CB -0.714 17.912 19.000 -0.624 0.000 0.822 161 A HN -0.009 8.004 8.150 -0.188 0.024 0.447 162 Y N -7.175 113.123 120.300 -0.003 0.000 2.457 162 Y HA -0.023 nan 4.550 nan 0.000 0.263 162 Y C -0.809 175.084 175.900 -0.012 0.000 1.164 162 Y CA -1.567 56.508 58.100 -0.041 0.000 1.274 162 Y CB -0.047 38.385 38.460 -0.048 0.000 1.097 162 Y HN -0.609 7.569 8.280 -0.154 0.009 0.523 163 D N -0.132 120.360 120.400 0.154 0.000 2.716 163 D HA -0.264 nan 4.640 nan 0.000 0.239 163 D C -1.088 175.319 176.300 0.178 0.000 1.125 163 D CA 1.396 55.480 54.000 0.140 0.000 0.681 163 D CB -0.871 40.000 40.800 0.118 0.000 1.070 163 D HN -0.461 7.771 8.370 0.104 0.201 0.432 164 M N -2.772 116.959 119.600 0.218 0.000 2.550 164 M HA 0.528 nan 4.480 nan 0.000 0.292 164 M C -2.235 174.231 176.300 0.275 0.000 1.221 164 M CA -1.114 54.348 55.300 0.270 0.000 0.873 164 M CB 4.832 37.654 32.600 0.371 0.000 1.727 164 M HN -0.669 7.752 8.290 0.220 0.000 0.459 165 E N -1.240 119.114 120.200 0.257 0.000 2.293 165 E HA 0.700 nan 4.350 nan 0.000 0.270 165 E C -1.584 175.228 176.600 0.354 0.000 0.879 165 E CA -1.374 55.105 56.400 0.133 0.000 0.756 165 E CB 4.216 33.924 29.700 0.014 0.000 1.208 165 E HN 0.306 8.819 8.360 0.254 0.000 0.428 166 F N -2.040 118.132 119.950 0.369 0.000 2.745 166 F HA 0.996 nan 4.527 nan 0.000 0.316 166 F C -2.537 173.428 175.800 0.274 0.000 1.155 166 F CA -2.029 56.206 58.000 0.391 0.000 0.937 166 F CB 3.478 42.614 39.000 0.228 0.000 1.361 166 F HN 0.066 8.085 8.300 -0.467 0.000 0.472 167 A N -3.412 119.587 122.820 0.297 0.000 2.605 167 A HA 0.346 nan 4.320 nan 0.000 0.294 167 A C -2.578 175.023 177.584 0.028 0.000 1.062 167 A CA -0.039 51.933 52.037 -0.107 0.000 0.682 167 A CB 3.199 21.695 19.000 -0.840 0.000 1.278 167 A HN 0.121 8.537 8.150 0.442 0.000 0.410 168 Q N 0.061 119.853 119.800 -0.012 0.000 2.288 168 Q HA 0.222 nan 4.340 nan 0.000 0.254 168 Q C 0.040 176.023 176.000 -0.028 0.000 0.932 168 Q CA -0.232 55.576 55.803 0.010 0.000 0.902 168 Q CB 1.189 29.934 28.738 0.012 0.000 1.203 168 Q HN 0.311 8.549 8.270 -0.053 0.000 0.415 169 L N 6.917 128.139 121.223 -0.002 0.000 2.483 169 L HA 0.057 nan 4.340 nan 0.000 0.276 169 L C -1.725 175.131 176.870 -0.023 0.000 1.213 169 L CA -1.196 53.634 54.840 -0.015 0.000 0.843 169 L CB -0.181 41.883 42.059 0.009 0.000 1.107 169 L HN 0.174 8.417 8.230 0.021 0.000 0.487 170 P HA 0.052 nan 4.420 nan 0.000 0.276 170 P C 0.484 177.781 177.300 -0.006 0.000 1.264 170 P CA -0.181 62.907 63.100 -0.020 0.000 0.769 170 P CB -0.289 31.400 31.700 -0.017 0.000 0.840 171 V N 2.653 122.565 119.914 -0.005 0.000 2.351 171 V HA -0.639 nan 4.120 nan 0.000 0.245 171 V C 1.309 177.406 176.094 0.004 0.000 1.059 171 V CA 3.422 65.722 62.300 -0.000 0.000 1.105 171 V CB -1.821 30.002 31.823 -0.000 0.000 0.845 171 V HN 0.552 8.737 8.190 -0.008 0.000 0.477 172 N N -0.932 117.773 118.700 0.008 0.000 2.588 172 N HA -0.278 nan 4.740 nan 0.000 0.190 172 N C 0.996 176.516 175.510 0.018 0.000 1.094 172 N CA 2.384 55.442 53.050 0.014 0.000 0.921 172 N CB -0.994 37.504 38.487 0.019 0.000 0.959 172 N HN 0.280 8.665 8.380 0.008 0.000 0.448 173 M N -2.055 117.555 119.600 0.017 0.000 2.567 173 M HA 0.065 nan 4.480 nan 0.000 0.261 173 M C 1.576 177.883 176.300 0.013 0.000 1.180 173 M CA 1.384 56.697 55.300 0.022 0.000 1.143 173 M CB 1.039 33.651 32.600 0.020 0.000 1.319 173 M HN 0.269 8.376 8.290 0.012 0.190 0.490 174 R N 0.156 120.660 120.500 0.007 0.000 2.133 174 R HA -0.381 nan 4.340 nan 0.000 0.247 174 R C 1.549 177.846 176.300 -0.004 0.000 1.151 174 R CA 3.243 59.345 56.100 0.004 0.000 0.971 174 R CB -0.150 30.152 30.300 0.002 0.000 0.866 174 R HN -0.136 8.024 8.270 0.006 0.114 0.447 175 S N -3.419 112.276 115.700 -0.007 0.000 2.368 175 S HA -0.142 nan 4.470 nan 0.000 0.224 175 S C 1.150 175.732 174.600 -0.031 0.000 1.029 175 S CA 2.300 60.491 58.200 -0.014 0.000 0.988 175 S CB 0.141 63.336 63.200 -0.009 0.000 0.838 175 S HN -0.195 8.092 8.310 -0.002 0.022 0.462 176 E N 2.747 122.925 120.200 -0.037 0.000 2.127 176 E HA 0.065 nan 4.350 nan 0.000 0.262 176 E C -2.070 174.460 176.600 -0.117 0.000 1.144 176 E CA -0.978 55.379 56.400 -0.073 0.000 1.144 176 E CB -1.413 28.258 29.700 -0.048 0.000 1.297 176 E HN -0.528 7.820 8.360 -0.020 0.000 0.469 177 A N 0.075 122.807 122.820 -0.146 0.000 2.587 177 A HA 0.465 nan 4.320 nan 0.000 0.293 177 A C -1.365 176.099 177.584 -0.201 0.000 1.087 177 A CA -0.692 51.236 52.037 -0.182 0.000 0.692 177 A CB 2.721 21.701 19.000 -0.032 0.000 1.291 177 A HN -0.534 7.504 8.150 -0.112 0.045 0.407 178 F N -0.194 119.763 119.950 0.012 0.000 2.378 178 F HA 0.021 nan 4.527 nan 0.000 0.290 178 F C 0.679 176.478 175.800 -0.001 0.000 1.282 178 F CA 1.416 59.420 58.000 0.006 0.000 1.278 178 F CB 0.480 39.488 39.000 0.012 0.000 1.364 178 F HN 0.266 8.430 8.300 -0.226 0.000 0.514 179 T N -0.285 114.438 114.554 0.282 0.000 2.909 179 T HA 0.448 nan 4.350 nan 0.000 0.299 179 T C -2.580 172.179 174.700 0.099 0.000 1.073 179 T CA -0.233 61.946 62.100 0.132 0.000 0.999 179 T CB 2.891 71.807 68.868 0.081 0.000 1.098 179 T HN 0.155 8.616 8.240 0.368 0.000 0.477 180 Y N 4.349 124.617 120.300 -0.053 0.000 2.446 180 Y HA 0.681 nan 4.550 nan 0.000 0.338 180 Y C -1.542 174.341 175.900 -0.027 0.000 1.055 180 Y CA -1.593 56.454 58.100 -0.088 0.000 1.101 180 Y CB 2.815 41.121 38.460 -0.257 0.000 1.221 180 Y HN -0.136 8.428 8.280 0.102 -0.223 0.460 181 T N 6.041 120.133 114.554 -0.770 0.000 2.841 181 T HA 0.461 nan 4.350 nan 0.000 0.285 181 T C -0.397 174.085 174.700 -0.363 0.000 0.991 181 T CA -2.175 59.719 62.100 -0.344 0.000 0.966 181 T CB 0.919 69.691 68.868 -0.161 0.000 0.962 181 T HN 0.112 7.513 8.240 -1.398 0.000 0.438 182 S N 4.973 120.657 115.700 -0.027 0.000 2.387 182 S HA -0.110 nan 4.470 nan 0.000 0.226 182 S C 0.175 174.641 174.600 -0.224 0.000 1.026 182 S CA 1.771 60.023 58.200 0.087 0.000 0.972 182 S CB 0.409 63.678 63.200 0.115 0.000 0.814 182 S HN 0.301 8.620 8.310 0.015 0.000 0.477 183 E N 2.859 122.960 120.200 -0.166 0.000 2.223 183 E HA 0.029 nan 4.350 nan 0.000 0.282 183 E C -1.534 174.986 176.600 -0.133 0.000 1.046 183 E CA 0.046 56.324 56.400 -0.204 0.000 0.857 183 E CB 0.382 30.040 29.700 -0.071 0.000 1.055 183 E HN -0.657 7.636 8.360 -0.082 0.017 0.409 184 H N 1.341 120.406 119.070 -0.008 0.000 3.277 184 H HA 0.249 nan 4.556 nan 0.000 0.329 184 H C -3.016 172.347 175.328 0.058 0.000 1.034 184 H CA -3.608 52.446 56.048 0.010 0.000 1.530 184 H CB -0.872 28.792 29.762 -0.162 0.000 1.837 184 H HN -0.186 7.809 8.280 -0.476 0.000 0.493 185 P HA -0.047 nan 4.420 nan 0.000 0.271 185 P C 0.059 177.569 177.300 0.350 0.000 1.238 185 P CA -0.669 62.572 63.100 0.235 0.000 0.794 185 P CB 0.770 32.562 31.700 0.153 0.000 0.959 186 E N -0.750 119.611 120.200 0.268 0.000 2.374 186 E HA -0.076 nan 4.350 nan 0.000 0.260 186 E C -0.187 176.512 176.600 0.165 0.000 1.101 186 E CA 0.457 57.010 56.400 0.254 0.000 0.907 186 E CB 0.877 30.617 29.700 0.066 0.000 1.014 186 E HN 0.160 8.628 8.360 0.179 0.000 0.427 187 G N 0.449 109.311 108.800 0.104 0.000 2.384 187 G HA2 -0.143 nan 3.960 nan 0.000 0.113 187 G HA3 -0.143 nan 3.960 nan 0.000 0.113 187 G C -2.866 171.990 174.900 -0.072 0.000 1.224 187 G CA -0.031 45.100 45.100 0.053 0.000 1.126 187 G HN -0.225 8.115 8.290 0.083 0.000 0.461 188 F N 0.271 120.162 119.950 -0.099 0.000 2.569 188 F HA 0.689 nan 4.527 nan 0.000 0.312 188 F C -1.357 174.277 175.800 -0.276 0.000 1.109 188 F CA -0.525 57.455 58.000 -0.033 0.000 0.919 188 F CB 3.902 42.898 39.000 -0.006 0.000 1.211 188 F HN -0.182 8.123 8.300 0.007 0.000 0.446 189 Y N 0.166 120.606 120.300 0.233 0.000 2.659 189 Y HA 0.446 nan 4.550 nan 0.000 0.333 189 Y C -2.173 173.840 175.900 0.189 0.000 1.064 189 Y CA -1.928 56.268 58.100 0.161 0.000 1.141 189 Y CB 4.486 43.011 38.460 0.108 0.000 1.316 189 Y HN 1.154 9.581 8.280 0.436 0.115 0.509 190 N N -2.023 116.864 118.700 0.313 0.000 2.295 190 N HA 0.671 nan 4.740 nan 0.000 0.293 190 N C -1.653 174.060 175.510 0.338 0.000 1.040 190 N CA -0.789 52.439 53.050 0.296 0.000 0.840 190 N CB 2.797 41.410 38.487 0.209 0.000 1.468 190 N HN 0.612 9.175 8.380 0.306 0.000 0.478 191 W N 2.104 123.472 121.300 0.112 0.000 3.207 191 W HA 0.531 nan 4.660 nan 0.000 0.340 191 W C -0.267 176.350 176.519 0.165 0.000 1.336 191 W CA -2.125 55.281 57.345 0.102 0.000 1.097 191 W CB 0.328 29.829 29.460 0.069 0.000 1.671 191 W HN 0.847 9.419 8.180 0.654 0.000 0.636 192 H N 0.428 119.407 119.070 -0.153 0.000 2.390 192 H HA -0.377 nan 4.556 nan 0.000 0.298 192 H C -0.436 174.772 175.328 -0.200 0.000 1.106 192 H CA 2.966 58.880 56.048 -0.225 0.000 1.297 192 H CB 0.403 30.003 29.762 -0.269 0.000 1.375 192 H HN 0.588 8.918 8.280 0.083 0.000 0.509 193 H N -2.044 116.583 119.070 -0.738 0.000 2.550 193 H HA 0.134 nan 4.556 nan 0.000 0.304 193 H C -0.632 174.701 175.328 0.008 0.000 1.086 193 H CA -0.932 54.896 56.048 -0.366 0.000 1.089 193 H CB -0.509 29.069 29.762 -0.306 0.000 1.528 193 H HN -0.148 7.421 8.280 -1.143 0.025 0.539 194 G N -1.300 107.619 108.800 0.199 0.000 2.408 194 G HA2 -0.259 nan 3.960 nan 0.000 0.204 194 G HA3 -0.259 nan 3.960 nan 0.000 0.204 194 G C -2.545 172.589 174.900 0.391 0.000 1.186 194 G CA -0.493 44.761 45.100 0.257 0.000 1.139 194 G HN -0.372 7.901 8.290 0.103 0.079 0.563 195 A N 0.990 124.010 122.820 0.334 0.000 2.293 195 A HA 0.815 nan 4.320 nan 0.000 0.302 195 A C -0.898 176.911 177.584 0.374 0.000 1.119 195 A CA -0.895 51.366 52.037 0.373 0.000 0.823 195 A CB 1.359 20.573 19.000 0.357 0.000 1.097 195 A HN 0.069 8.383 8.150 0.272 0.000 0.491 196 V N -0.171 119.950 119.914 0.346 0.000 2.638 196 V HA 0.381 nan 4.120 nan 0.000 0.306 196 V C -1.877 174.310 176.094 0.155 0.000 1.052 196 V CA -0.812 61.588 62.300 0.166 0.000 0.885 196 V CB 3.065 34.906 31.823 0.030 0.000 0.999 196 V HN 0.642 9.002 8.190 0.430 0.088 0.424 197 Q N 6.299 126.064 119.800 -0.059 0.000 2.222 197 Q HA 0.692 nan 4.340 nan 0.000 0.252 197 Q C -2.337 173.592 176.000 -0.118 0.000 0.926 197 Q CA -1.822 53.724 55.803 -0.429 0.000 0.899 197 Q CB 3.875 32.306 28.738 -0.512 0.000 1.250 197 Q HN 0.651 8.921 8.270 -0.001 0.000 0.441 198 Y N 6.027 126.119 120.300 -0.347 0.000 2.327 198 Y HA 0.337 nan 4.550 nan 0.000 0.325 198 Y C -2.262 173.461 175.900 -0.294 0.000 0.999 198 Y CA -1.552 56.306 58.100 -0.404 0.000 1.195 198 Y CB 2.653 40.855 38.460 -0.431 0.000 1.132 198 Y HN 0.130 8.266 8.280 -0.240 0.000 0.455 199 S N 9.605 124.960 115.700 -0.574 0.000 2.158 199 S HA 0.224 nan 4.470 nan 0.000 0.160 199 S C -0.837 173.469 174.600 -0.490 0.000 1.693 199 S CA -0.594 57.352 58.200 -0.424 0.000 1.251 199 S CB 0.515 63.564 63.200 -0.251 0.000 1.153 199 S HN -0.121 7.807 8.310 -0.638 0.000 0.439 200 G N 3.193 111.621 108.800 -0.619 0.000 2.684 200 G HA2 -0.281 nan 3.960 nan 0.000 0.229 200 G HA3 -0.281 nan 3.960 nan 0.000 0.229 200 G C 0.930 175.527 174.900 -0.504 0.000 0.927 200 G CA 0.024 44.849 45.100 -0.459 0.000 1.147 200 G HN 0.200 8.101 8.290 -0.710 -0.037 0.402 201 G N 4.187 112.617 108.800 -0.618 0.000 2.674 201 G HA2 -0.592 nan 3.960 nan 0.000 0.236 201 G HA3 -0.592 nan 3.960 nan 0.000 0.236 201 G C -0.104 174.601 174.900 -0.325 0.000 1.178 201 G CA 0.790 45.682 45.100 -0.346 0.000 0.721 201 G HN 0.408 8.239 8.290 -0.764 0.000 0.515 202 R N 1.663 121.920 120.500 -0.406 0.000 2.410 202 R HA 0.150 nan 4.340 nan 0.000 0.288 202 R C -1.351 174.804 176.300 -0.241 0.000 1.051 202 R CA -0.526 55.442 56.100 -0.221 0.000 1.021 202 R CB 1.154 31.360 30.300 -0.156 0.000 1.032 202 R HN -0.368 7.532 8.270 -0.453 0.097 0.481 203 F N 2.439 122.384 119.950 -0.008 0.000 2.388 203 F HA 0.414 nan 4.527 nan 0.000 0.358 203 F C -1.318 174.424 175.800 -0.096 0.000 1.122 203 F CA -0.707 57.300 58.000 0.010 0.000 1.056 203 F CB 1.674 40.638 39.000 -0.059 0.000 1.155 203 F HN 0.426 8.856 8.300 0.216 0.000 0.461 204 T N 2.163 116.750 114.554 0.056 0.000 2.876 204 T HA 0.865 nan 4.350 nan 0.000 0.289 204 T C -1.409 173.291 174.700 -0.001 0.000 1.014 204 T CA -2.300 59.801 62.100 0.001 0.000 0.986 204 T CB 1.881 70.739 68.868 -0.016 0.000 1.021 204 T HN 0.729 8.881 8.240 0.029 0.105 0.458 205 I N -3.953 116.617 120.570 -0.000 0.000 3.133 205 I HA 0.869 nan 4.170 nan 0.000 0.311 205 I C -2.563 173.620 176.117 0.109 0.000 1.072 205 I CA -3.841 57.489 61.300 0.050 0.000 1.015 205 I CB 0.866 38.872 38.000 0.009 0.000 1.233 205 I HN 0.041 8.251 8.210 0.001 0.000 0.473 206 P HA 0.047 nan 4.420 nan 0.000 0.274 206 P C -1.209 176.173 177.300 0.136 0.000 1.260 206 P CA -0.571 62.611 63.100 0.136 0.000 0.793 206 P CB 0.401 32.188 31.700 0.146 0.000 1.048 207 R N 0.349 120.917 120.500 0.113 0.000 2.490 207 R HA -0.165 nan 4.340 nan 0.000 0.278 207 R C 1.056 177.422 176.300 0.111 0.000 1.069 207 R CA 0.691 56.858 56.100 0.112 0.000 1.080 207 R CB 0.662 31.013 30.300 0.086 0.000 1.030 207 R HN 0.004 8.334 8.270 0.099 0.000 0.491 208 G N 3.009 111.876 108.800 0.112 0.000 2.198 208 G HA2 -0.443 nan 3.960 nan 0.000 0.260 208 G HA3 -0.443 nan 3.960 nan 0.000 0.260 208 G C -0.990 173.960 174.900 0.084 0.000 1.025 208 G CA 0.811 45.961 45.100 0.084 0.000 0.769 208 G HN 0.715 9.083 8.290 0.129 0.000 0.507 209 V N -1.393 118.593 119.914 0.119 0.000 2.743 209 V HA 0.194 nan 4.120 nan 0.000 0.237 209 V C -0.206 175.926 176.094 0.064 0.000 1.113 209 V CA 1.379 63.772 62.300 0.155 0.000 1.141 209 V CB 1.124 33.102 31.823 0.258 0.000 0.873 209 V HN -0.185 8.060 8.190 0.145 0.032 0.486 210 G N -3.172 105.656 108.800 0.046 0.000 2.451 210 G HA2 0.288 nan 3.960 nan 0.000 0.303 210 G HA3 0.288 nan 3.960 nan 0.000 0.303 210 G C -1.541 172.818 174.900 -0.903 0.000 1.166 210 G CA -0.953 43.957 45.100 -0.318 0.000 0.884 210 G HN -0.325 8.069 8.290 0.173 0.000 0.514 211 G N -1.868 106.089 108.800 -1.405 0.000 2.561 211 G HA2 0.122 nan 3.960 nan 0.000 0.310 211 G HA3 0.122 nan 3.960 nan 0.000 0.310 211 G C -2.113 172.071 174.900 -1.193 0.000 1.292 211 G CA -0.243 44.075 45.100 -1.302 0.000 0.811 211 G HN 0.234 8.091 8.290 -1.271 -0.330 0.482 212 R N 0.293 120.486 120.500 -0.512 0.000 2.446 212 R HA -0.138 nan 4.340 nan 0.000 0.314 212 R C 0.093 176.365 176.300 -0.046 0.000 1.003 212 R CA 2.044 58.080 56.100 -0.108 0.000 1.018 212 R CB -0.452 29.866 30.300 0.030 0.000 0.945 212 R HN 0.348 8.403 8.270 -0.359 0.000 0.419 213 G N 4.787 113.628 108.800 0.067 0.000 2.421 213 G HA2 -0.225 nan 3.960 nan 0.000 0.188 213 G HA3 -0.225 nan 3.960 nan 0.000 0.188 213 G C -0.219 174.807 174.900 0.210 0.000 1.001 213 G CA -0.046 45.100 45.100 0.077 0.000 0.693 213 G HN 0.441 8.842 8.290 0.185 0.000 0.479 214 D N 1.089 121.608 120.400 0.197 0.000 2.349 214 D HA 0.009 nan 4.640 nan 0.000 0.215 214 D C -0.525 176.048 176.300 0.454 0.000 1.016 214 D CA 1.097 55.261 54.000 0.272 0.000 0.870 214 D CB -0.000 40.864 40.800 0.107 0.000 0.917 214 D HN -0.265 8.091 8.370 0.092 0.068 0.524 215 S N -3.531 112.442 115.700 0.455 0.000 2.572 215 S HA -0.080 nan 4.470 nan 0.000 0.279 215 S C 0.787 175.551 174.600 0.272 0.000 1.341 215 S CA 0.372 58.788 58.200 0.360 0.000 1.043 215 S CB 0.239 63.613 63.200 0.291 0.000 0.887 215 S HN -0.674 7.843 8.310 0.417 0.043 0.516 216 G N 3.908 112.834 108.800 0.211 0.000 2.195 216 G HA2 -0.454 nan 3.960 nan 0.000 0.246 216 G HA3 -0.454 nan 3.960 nan 0.000 0.246 216 G C -0.384 174.620 174.900 0.173 0.000 0.984 216 G CA 0.108 45.318 45.100 0.183 0.000 0.633 216 G HN 0.763 9.062 8.290 0.195 0.108 0.525 217 R N 1.022 121.628 120.500 0.176 0.000 2.438 217 R HA 0.373 nan 4.340 nan 0.000 0.287 217 R C -2.117 174.248 176.300 0.109 0.000 1.077 217 R CA -2.579 53.574 56.100 0.089 0.000 1.034 217 R CB 0.093 30.471 30.300 0.130 0.000 0.993 217 R HN -0.655 7.681 8.270 0.248 0.083 0.459 218 P HA 0.470 nan 4.420 nan 0.000 0.281 218 P C -1.600 175.700 177.300 0.000 0.000 1.264 218 P CA -1.048 62.016 63.100 -0.060 0.000 0.824 218 P CB 1.412 32.953 31.700 -0.265 0.000 1.092 219 I N -0.679 119.829 120.570 -0.104 0.000 2.410 219 I HA 0.462 nan 4.170 nan 0.000 0.286 219 I C -0.970 175.074 176.117 -0.121 0.000 1.009 219 I CA -1.034 60.198 61.300 -0.113 0.000 1.111 219 I CB 2.023 39.779 38.000 -0.406 0.000 1.262 219 I HN -0.430 7.683 8.210 -0.163 0.000 0.443 220 M N 3.468 123.079 119.600 0.019 0.000 2.719 220 M HA 0.872 nan 4.480 nan 0.000 0.291 220 M C -1.893 174.530 176.300 0.205 0.000 1.264 220 M CA -1.880 53.443 55.300 0.039 0.000 0.811 220 M CB 3.452 36.034 32.600 -0.029 0.000 1.756 220 M HN 0.595 8.948 8.290 0.105 0.000 0.464 221 D N -0.663 119.848 120.400 0.184 0.000 2.506 221 D HA 0.178 nan 4.640 nan 0.000 0.272 221 D C 1.441 177.785 176.300 0.074 0.000 1.214 221 D CA -0.919 53.183 54.000 0.169 0.000 1.067 221 D CB 0.927 41.831 40.800 0.174 0.000 1.117 221 D HN 0.001 8.433 8.370 0.103 0.000 0.578 222 N N -1.346 117.367 118.700 0.022 0.000 2.571 222 N HA -0.069 nan 4.740 nan 0.000 0.189 222 N C 0.372 175.900 175.510 0.029 0.000 1.154 222 N CA 2.108 55.171 53.050 0.020 0.000 0.907 222 N CB -0.577 37.907 38.487 -0.005 0.000 0.977 222 N HN 0.364 8.733 8.380 -0.020 0.000 0.449 223 S N -1.980 113.742 115.700 0.037 0.000 2.535 223 S HA 0.085 nan 4.470 nan 0.000 0.214 223 S C 0.543 175.175 174.600 0.054 0.000 0.980 223 S CA 0.618 58.840 58.200 0.038 0.000 0.907 223 S CB 0.862 64.082 63.200 0.032 0.000 0.790 223 S HN -0.253 8.268 8.310 0.041 -0.186 0.510 224 G N 2.067 110.907 108.800 0.067 0.000 2.149 224 G HA2 -0.449 nan 3.960 nan 0.000 0.235 224 G HA3 -0.449 nan 3.960 nan 0.000 0.235 224 G C -1.417 173.552 174.900 0.114 0.000 1.018 224 G CA 0.194 45.353 45.100 0.099 0.000 0.728 224 G HN -0.279 7.932 8.290 0.063 0.117 0.508 225 R N -1.093 119.442 120.500 0.059 0.000 2.532 225 R HA 0.485 nan 4.340 nan 0.000 0.295 225 R C -0.800 175.463 176.300 -0.061 0.000 0.968 225 R CA -1.292 54.824 56.100 0.027 0.000 0.916 225 R CB 2.332 32.626 30.300 -0.009 0.000 1.124 225 R HN -0.607 7.964 8.270 0.048 -0.271 0.463 226 V N 2.872 122.716 119.914 -0.116 0.000 2.924 226 V HA 0.242 nan 4.120 nan 0.000 0.305 226 V C -0.479 175.424 176.094 -0.318 0.000 1.073 226 V CA 1.902 64.088 62.300 -0.190 0.000 1.098 226 V CB 0.360 32.085 31.823 -0.163 0.000 1.000 226 V HN 0.772 8.855 8.190 -0.038 0.085 0.484 227 V N 3.276 123.024 119.914 -0.276 0.000 3.408 227 V HA 0.404 nan 4.120 nan 0.000 0.263 227 V C -1.751 174.272 176.094 -0.118 0.000 1.503 227 V CA 0.663 62.705 62.300 -0.430 0.000 1.046 227 V CB 2.740 34.236 31.823 -0.546 0.000 0.851 227 V HN 0.340 8.405 8.190 -0.209 0.000 0.435 228 A N -2.471 120.301 122.820 -0.080 0.000 2.536 228 A HA 0.555 nan 4.320 nan 0.000 0.293 228 A C -2.922 174.630 177.584 -0.053 0.000 1.119 228 A CA -0.229 51.748 52.037 -0.100 0.000 0.654 228 A CB 3.055 21.657 19.000 -0.663 0.000 1.291 228 A HN -0.716 7.359 8.150 -0.125 0.000 0.439 229 I N -1.635 118.897 120.570 -0.063 0.000 2.499 229 I HA 0.442 nan 4.170 nan 0.000 0.288 229 I C -0.883 175.200 176.117 -0.056 0.000 1.048 229 I CA -1.403 59.893 61.300 -0.006 0.000 1.062 229 I CB 3.344 41.400 38.000 0.093 0.000 1.238 229 I HN -0.211 8.009 8.210 -0.115 -0.079 0.426 230 V N 5.789 125.703 119.914 0.001 0.000 2.775 230 V HA 0.271 nan 4.120 nan 0.000 0.299 230 V C -0.194 175.944 176.094 0.072 0.000 1.062 230 V CA 0.914 63.220 62.300 0.010 0.000 1.063 230 V CB 0.012 31.936 31.823 0.170 0.000 0.994 230 V HN 0.576 8.801 8.190 0.058 0.000 0.483 231 L N 0.775 122.000 121.223 0.003 0.000 2.953 231 L HA 0.490 nan 4.340 nan 0.000 0.258 231 L C -0.340 176.516 176.870 -0.023 0.000 1.100 231 L CA 0.206 55.095 54.840 0.082 0.000 0.971 231 L CB 2.307 44.385 42.059 0.032 0.000 1.474 231 L HN 0.596 8.761 8.230 -0.110 0.000 0.540 232 G N -4.549 104.008 108.800 -0.406 0.000 2.321 232 G HA2 0.215 nan 3.960 nan 0.000 0.296 232 G HA3 0.215 nan 3.960 nan 0.000 0.296 232 G C -2.870 171.190 174.900 -1.400 0.000 1.287 232 G CA 0.752 45.206 45.100 -1.076 0.000 0.846 232 G HN -0.855 7.206 8.290 -0.382 0.000 0.508 233 G N -3.081 104.856 108.800 -1.438 0.000 2.755 233 G HA2 0.529 nan 3.960 nan 0.000 0.297 233 G HA3 0.529 nan 3.960 nan 0.000 0.297 233 G C -2.577 172.151 174.900 -0.287 0.000 1.441 233 G CA 0.092 44.725 45.100 -0.778 0.000 0.964 233 G HN -0.089 7.371 8.290 -1.382 0.000 0.540 234 A N 3.997 126.718 122.820 -0.164 0.000 2.294 234 A HA 0.368 nan 4.320 nan 0.000 0.316 234 A C -1.381 176.203 177.584 0.000 0.000 1.359 234 A CA -1.652 50.345 52.037 -0.066 0.000 0.956 234 A CB 1.102 20.057 19.000 -0.075 0.000 1.155 234 A HN 0.895 8.833 8.150 -0.188 0.100 0.544 235 D N 4.285 124.713 120.400 0.047 0.000 2.399 235 D HA -0.059 nan 4.640 nan 0.000 0.241 235 D C -0.328 175.994 176.300 0.037 0.000 1.133 235 D CA 1.575 55.617 54.000 0.069 0.000 0.890 235 D CB 1.002 41.855 40.800 0.088 0.000 1.201 235 D HN 0.265 8.667 8.370 0.053 0.000 0.432 236 E N 2.190 122.412 120.200 0.037 0.000 4.230 236 E HA 0.231 nan 4.350 nan 0.000 0.216 236 E C 0.068 176.685 176.600 0.027 0.000 1.132 236 E CA -0.692 55.721 56.400 0.022 0.000 1.404 236 E CB 0.177 29.883 29.700 0.009 0.000 1.183 236 E HN -0.049 8.340 8.360 0.049 0.000 0.431 237 G N 1.451 110.271 108.800 0.034 0.000 4.843 237 G HA2 -0.438 nan 3.960 nan 0.000 0.229 237 G HA3 -0.438 nan 3.960 nan 0.000 0.229 237 G C 0.452 175.376 174.900 0.039 0.000 1.384 237 G CA 2.217 47.337 45.100 0.034 0.000 1.133 237 G HN 0.038 8.351 8.290 0.038 0.000 0.741 238 T N -0.906 113.670 114.554 0.036 0.000 2.983 238 T HA 0.081 nan 4.350 nan 0.000 0.250 238 T C 0.169 174.901 174.700 0.052 0.000 1.037 238 T CA 0.899 63.023 62.100 0.041 0.000 1.142 238 T CB 0.865 69.753 68.868 0.033 0.000 0.876 238 T HN 0.267 8.478 8.240 0.030 0.048 0.455 239 R N -0.488 120.041 120.500 0.048 0.000 2.905 239 R HA 0.587 nan 4.340 nan 0.000 0.260 239 R C -1.583 174.752 176.300 0.059 0.000 1.086 239 R CA -1.212 54.922 56.100 0.057 0.000 0.978 239 R CB 3.773 34.098 30.300 0.043 0.000 1.215 239 R HN -0.793 7.500 8.270 0.038 0.000 0.480 240 T N 1.522 116.118 114.554 0.070 0.000 2.815 240 T HA 0.505 nan 4.350 nan 0.000 0.289 240 T C -1.520 173.194 174.700 0.024 0.000 1.000 240 T CA -0.311 61.835 62.100 0.076 0.000 0.958 240 T CB 0.974 69.944 68.868 0.169 0.000 0.944 240 T HN 0.293 8.577 8.240 0.073 0.000 0.442 241 A N 7.683 130.496 122.820 -0.012 0.000 2.350 241 A HA 0.683 nan 4.320 nan 0.000 0.293 241 A C -1.252 176.276 177.584 -0.094 0.000 1.231 241 A CA -1.201 50.811 52.037 -0.042 0.000 0.883 241 A CB 0.338 19.311 19.000 -0.045 0.000 1.133 241 A HN 1.117 9.184 8.150 -0.007 0.080 0.533 242 L N 3.499 124.659 121.223 -0.105 0.000 2.467 242 L HA 0.085 nan 4.340 nan 0.000 0.270 242 L C -0.298 176.466 176.870 -0.176 0.000 1.205 242 L CA 0.015 54.733 54.840 -0.204 0.000 0.828 242 L CB 0.398 42.328 42.059 -0.215 0.000 1.101 242 L HN 0.002 8.199 8.230 -0.056 0.000 0.479 243 S N 1.517 117.067 115.700 -0.251 0.000 2.448 243 S HA 0.391 nan 4.470 nan 0.000 0.320 243 S C -1.188 173.311 174.600 -0.169 0.000 1.071 243 S CA -1.041 57.048 58.200 -0.186 0.000 1.113 243 S CB 0.517 63.587 63.200 -0.217 0.000 0.972 243 S HN 0.444 8.538 8.310 -0.360 0.000 0.465 244 V N 0.618 120.453 119.914 -0.132 0.000 3.177 244 V HA 0.866 nan 4.120 nan 0.000 0.319 244 V C -1.891 174.104 176.094 -0.165 0.000 1.125 244 V CA -3.184 59.016 62.300 -0.166 0.000 1.029 244 V CB 2.884 34.561 31.823 -0.243 0.000 1.119 244 V HN -0.300 7.838 8.190 -0.086 0.000 0.452 245 V N 0.498 120.279 119.914 -0.221 0.000 2.357 245 V HA 0.422 nan 4.120 nan 0.000 0.281 245 V C -0.565 175.228 176.094 -0.501 0.000 1.015 245 V CA -0.580 61.479 62.300 -0.402 0.000 0.827 245 V CB 0.550 32.114 31.823 -0.431 0.000 1.018 245 V HN -0.038 8.118 8.190 -0.196 -0.084 0.432 246 T N 4.520 118.836 114.554 -0.397 0.000 2.910 246 T HA 0.612 nan 4.350 nan 0.000 0.279 246 T C -1.367 173.136 174.700 -0.328 0.000 0.989 246 T CA -2.534 59.514 62.100 -0.087 0.000 0.968 246 T CB 1.866 70.853 68.868 0.198 0.000 1.135 246 T HN -0.138 7.900 8.240 -0.337 0.000 0.562 247 W N -0.890 120.368 121.300 -0.070 0.000 3.274 247 W HA 0.303 nan 4.660 nan 0.000 0.327 247 W C -1.352 175.207 176.519 0.066 0.000 1.172 247 W CA -0.274 56.961 57.345 -0.183 0.000 1.217 247 W CB 4.038 33.157 29.460 -0.568 0.000 1.376 247 W HN 0.052 8.633 8.180 0.668 0.000 0.507 248 N N 1.072 119.903 118.700 0.219 0.000 2.418 248 N HA 0.198 nan 4.740 nan 0.000 0.283 248 N C 1.706 177.294 175.510 0.131 0.000 1.267 248 N CA -0.971 52.166 53.050 0.146 0.000 0.975 248 N CB 1.468 39.997 38.487 0.071 0.000 1.167 248 N HN -0.213 8.254 8.380 0.145 0.000 0.581 249 S N 0.126 115.870 115.700 0.073 0.000 2.407 249 S HA -0.237 nan 4.470 nan 0.000 0.235 249 S C 0.557 175.189 174.600 0.053 0.000 1.036 249 S CA 3.082 61.314 58.200 0.053 0.000 1.013 249 S CB -0.515 62.700 63.200 0.025 0.000 0.820 249 S HN 0.436 8.775 8.310 0.049 0.000 0.476 250 K N -1.574 118.857 120.400 0.052 0.000 2.186 250 K HA -0.016 nan 4.320 nan 0.000 0.202 250 K C 0.422 177.053 176.600 0.051 0.000 1.052 250 K CA -0.006 56.307 56.287 0.044 0.000 0.965 250 K CB 0.059 32.581 32.500 0.037 0.000 0.746 250 K HN -0.082 8.180 8.250 0.053 0.020 0.457 251 G N -1.489 107.360 108.800 0.081 0.000 2.154 251 G HA2 -0.290 nan 3.960 nan 0.000 0.186 251 G HA3 -0.290 nan 3.960 nan 0.000 0.186 251 G C -1.718 173.273 174.900 0.151 0.000 1.000 251 G CA -0.234 44.927 45.100 0.101 0.000 0.664 251 G HN -0.412 7.813 8.290 0.097 0.123 0.513 252 K N 1.497 121.950 120.400 0.089 0.000 2.349 252 K HA 0.055 nan 4.320 nan 0.000 0.288 252 K C -0.180 176.343 176.600 -0.128 0.000 1.058 252 K CA -0.842 55.454 56.287 0.016 0.000 0.953 252 K CB 0.340 32.848 32.500 0.014 0.000 0.997 252 K HN -0.395 7.903 8.250 0.080 0.000 0.477 253 T N 7.504 121.824 114.554 -0.390 0.000 2.817 253 T HA -0.019 nan 4.350 nan 0.000 0.295 253 T C -0.334 173.932 174.700 -0.723 0.000 0.958 253 T CA 1.262 62.762 62.100 -0.999 0.000 1.157 253 T CB -0.467 67.350 68.868 -1.752 0.000 0.898 253 T HN 0.290 8.348 8.240 -0.305 0.000 0.536 254 I N 6.663 126.875 120.570 -0.596 0.000 2.607 254 I HA 0.218 nan 4.170 nan 0.000 0.305 254 I C -1.441 174.480 176.117 -0.326 0.000 0.995 254 I CA -1.225 59.896 61.300 -0.298 0.000 1.148 254 I CB 3.286 41.197 38.000 -0.149 0.000 1.323 254 I HN 0.396 8.062 8.210 -0.732 0.104 0.461 255 K N 4.976 125.281 120.400 -0.158 0.000 2.701 255 K HA 0.253 nan 4.320 nan 0.000 0.212 255 K C -0.739 175.816 176.600 -0.074 0.000 1.035 255 K CA -1.054 55.155 56.287 -0.130 0.000 1.048 255 K CB 1.124 33.589 32.500 -0.057 0.000 1.234 255 K HN 0.217 8.415 8.250 -0.086 0.000 0.540 256 T N 8.028 122.543 114.554 -0.065 0.000 2.853 256 T HA 0.058 nan 4.350 nan 0.000 0.298 256 T C -1.408 173.260 174.700 -0.054 0.000 0.978 256 T CA 1.054 63.134 62.100 -0.032 0.000 1.152 256 T CB 0.345 69.224 68.868 0.018 0.000 0.914 256 T HN -0.098 8.095 8.240 -0.079 0.000 0.539 257 T N 5.872 120.393 114.554 -0.056 0.000 2.985 257 T HA 0.268 nan 4.350 nan 0.000 0.315 257 T C -1.998 172.660 174.700 -0.071 0.000 1.001 257 T CA -2.433 59.621 62.100 -0.077 0.000 1.016 257 T CB 1.106 69.925 68.868 -0.081 0.000 0.993 257 T HN 0.001 8.214 8.240 -0.045 0.000 0.454 258 P HA 0.092 nan 4.420 nan 0.000 0.271 258 P C -1.350 175.909 177.300 -0.068 0.000 1.218 258 P CA -0.834 62.224 63.100 -0.069 0.000 0.780 258 P CB 0.773 32.427 31.700 -0.077 0.000 0.901 259 E N 2.416 122.584 120.200 -0.053 0.000 2.529 259 E HA -0.202 nan 4.350 nan 0.000 0.259 259 E C 0.279 176.850 176.600 -0.048 0.000 0.966 259 E CA 1.543 57.915 56.400 -0.047 0.000 0.937 259 E CB 0.393 30.072 29.700 -0.036 0.000 0.923 259 E HN 0.269 8.600 8.360 -0.048 0.000 0.468 260 G N 2.620 111.391 108.800 -0.049 0.000 2.248 260 G HA2 -0.312 nan 3.960 nan 0.000 0.263 260 G HA3 -0.312 nan 3.960 nan 0.000 0.263 260 G C -0.561 174.303 174.900 -0.060 0.000 1.082 260 G CA 0.073 45.146 45.100 -0.044 0.000 0.863 260 G HN 0.294 8.554 8.290 -0.050 0.000 0.495 261 T N 1.529 116.028 114.554 -0.091 0.000 2.780 261 T HA -0.007 nan 4.350 nan 0.000 0.294 261 T C -0.309 174.310 174.700 -0.136 0.000 0.949 261 T CA -0.210 61.806 62.100 -0.141 0.000 1.074 261 T CB 0.515 69.269 68.868 -0.190 0.000 0.910 261 T HN -0.169 8.018 8.240 -0.088 0.000 0.501 262 E N 7.050 127.169 120.200 -0.135 0.000 2.167 262 E HA 0.242 nan 4.350 nan 0.000 0.284 262 E C -0.646 175.839 176.600 -0.192 0.000 1.016 262 E CA -2.071 54.290 56.400 -0.064 0.000 0.817 262 E CB 0.690 30.442 29.700 0.087 0.000 1.080 262 E HN 0.114 8.385 8.360 -0.149 0.000 0.397 263 E N 3.491 123.607 120.200 -0.141 0.000 2.383 263 E HA 0.115 nan 4.350 nan 0.000 0.264 263 E C -0.149 176.549 176.600 0.164 0.000 1.050 263 E CA 0.171 56.468 56.400 -0.170 0.000 0.896 263 E CB 0.764 30.240 29.700 -0.374 0.000 0.982 263 E HN 0.454 8.755 8.360 -0.099 0.000 0.424 264 W N 0.000 121.425 121.300 0.208 0.000 2.388 264 W HA 0.000 nan 4.660 nan 0.000 0.303 264 W CA 0.000 57.460 57.345 0.191 0.000 1.226 264 W CB 0.000 29.557 29.460 0.161 0.000 1.126 264 W HN 0.000 8.204 8.180 0.222 0.109 0.535