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 3cbq_1_A DATA FIRST_RESID 113 DATA SEQUENCE GIFKVMLVGE SGVGKSTLAG TFGGLQGDSA HEPENPEDTY ERRIMVDKEE DATA SEQUENCE VTLVVYDIWE QGDAGGWLRD HCLQTGDAFL IVFSVTDRRS FSKVPETLLR DATA SEQUENCE LRAGRPHHDL PVILVGNKSD LARSREVSLE EGRHLAGTLS CKHIETSAAL DATA SEQUENCE HHNTRELFEG AVRQIRLRR 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 113 G C 0.000 174.794 174.900 -0.176 0.000 0.946 113 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 114 I N 0.618 121.175 120.570 -0.021 0.000 2.389 114 I HA 0.573 4.758 4.170 0.024 0.000 0.288 114 I C -1.046 175.238 176.117 0.278 0.000 0.999 114 I CA -0.520 60.804 61.300 0.039 0.000 1.129 114 I CB 1.575 39.623 38.000 0.081 0.000 1.288 114 I HN 0.213 nan 8.210 nan 0.000 0.444 115 F N 4.758 124.725 119.950 0.027 0.000 2.469 115 F HA 0.551 5.082 4.527 0.008 0.000 0.332 115 F C 0.189 175.995 175.800 0.009 0.000 1.103 115 F CA -1.581 56.422 58.000 0.005 0.000 0.979 115 F CB 1.646 40.643 39.000 -0.005 0.000 1.137 115 F HN 0.233 nan 8.300 nan 0.000 0.463 116 K N 2.661 123.149 120.400 0.148 0.000 2.367 116 K HA 0.598 4.933 4.320 0.024 0.000 0.263 116 K C -1.270 175.270 176.600 -0.099 0.000 1.000 116 K CA -0.554 55.782 56.287 0.082 0.000 0.891 116 K CB 2.250 34.730 32.500 -0.034 0.000 1.117 116 K HN 0.300 nan 8.250 nan 0.000 0.443 117 V N 4.938 124.837 119.914 -0.025 0.000 2.409 117 V HA 0.371 4.506 4.120 0.024 0.000 0.291 117 V C -0.435 175.598 176.094 -0.101 0.000 1.020 117 V CA -0.782 61.435 62.300 -0.139 0.000 0.848 117 V CB 1.517 33.302 31.823 -0.064 0.000 0.990 117 V HN 0.703 nan 8.190 nan 0.000 0.430 118 M N 6.167 125.590 119.600 -0.294 0.000 2.149 118 M HA 0.507 5.002 4.480 0.024 0.000 0.342 118 M C -0.726 175.540 176.300 -0.056 0.000 1.068 118 M CA -0.623 54.573 55.300 -0.172 0.000 0.991 118 M CB 1.161 33.553 32.600 -0.347 0.000 1.596 118 M HN 0.350 nan 8.290 nan 0.000 0.439 119 L N 4.647 125.895 121.223 0.042 0.000 2.313 119 L HA 0.565 4.920 4.340 0.024 0.000 0.282 119 L C 0.158 177.023 176.870 -0.007 0.000 1.092 119 L CA -0.535 54.319 54.840 0.022 0.000 0.831 119 L CB 0.562 42.660 42.059 0.065 0.000 1.159 119 L HN 0.605 nan 8.230 nan 0.000 0.442 120 V N 0.567 120.377 119.914 -0.174 0.000 3.078 120 V HA 1.114 5.248 4.120 0.024 0.000 0.311 120 V C -0.110 175.722 176.094 -0.437 0.000 1.138 120 V CA -0.022 61.947 62.300 -0.553 0.000 1.007 120 V CB 1.633 32.769 31.823 -1.146 0.000 1.045 120 V HN 0.917 nan 8.190 nan 0.000 0.432 121 G N 1.162 109.668 108.800 -0.490 0.000 2.369 121 G HA2 0.304 4.278 3.960 0.024 0.000 0.307 121 G HA3 0.304 4.278 3.960 0.024 0.000 0.307 121 G C -1.272 173.727 174.900 0.165 0.000 1.327 121 G CA -0.660 44.385 45.100 -0.091 0.000 0.963 121 G HN 0.972 nan 8.290 nan 0.000 0.590 122 E N 0.248 120.545 120.200 0.162 0.000 2.392 122 E HA 0.428 4.793 4.350 0.024 0.000 0.256 122 E C 1.215 177.907 176.600 0.152 0.000 1.145 122 E CA 0.298 56.805 56.400 0.178 0.000 0.929 122 E CB 0.953 30.737 29.700 0.140 0.000 0.998 122 E HN 0.984 nan 8.360 nan 0.000 0.442 123 S N -0.410 115.370 115.700 0.133 0.000 2.568 123 S HA 0.325 4.809 4.470 0.024 0.000 0.282 123 S C 1.168 175.819 174.600 0.086 0.000 1.338 123 S CA 0.099 58.362 58.200 0.106 0.000 1.045 123 S CB 0.731 63.982 63.200 0.084 0.000 0.873 123 S HN 0.835 nan 8.310 nan 0.000 0.516 124 G N 0.826 109.669 108.800 0.072 0.000 2.179 124 G HA2 -0.331 3.644 3.960 0.024 0.000 0.260 124 G HA3 -0.331 3.644 3.960 0.024 0.000 0.260 124 G C 0.681 175.609 174.900 0.047 0.000 0.977 124 G CA 0.631 45.764 45.100 0.056 0.000 0.641 124 G HN 1.960 nan 8.290 nan 0.000 0.533 125 V N -2.184 117.762 119.914 0.053 0.000 2.809 125 V HA 0.502 4.636 4.120 0.024 0.000 0.256 125 V C 1.930 178.019 176.094 -0.008 0.000 1.080 125 V CA 1.751 64.069 62.300 0.031 0.000 1.102 125 V CB -0.282 31.570 31.823 0.049 0.000 0.705 125 V HN 2.296 nan 8.190 nan 0.000 0.475 126 G N 0.054 108.856 108.800 0.004 0.000 2.155 126 G HA2 -0.177 3.798 3.960 0.024 0.000 0.135 126 G HA3 -0.177 3.798 3.960 0.024 0.000 0.135 126 G C 0.463 175.355 174.900 -0.013 0.000 1.023 126 G CA 0.240 45.332 45.100 -0.013 0.000 0.688 126 G HN 0.461 nan 8.290 nan 0.000 0.499 127 K N 0.358 120.767 120.400 0.014 0.000 2.025 127 K HA -0.007 4.327 4.320 0.024 0.000 0.207 127 K C 2.601 179.218 176.600 0.029 0.000 1.049 127 K CA 1.665 57.969 56.287 0.027 0.000 0.933 127 K CB -0.208 32.333 32.500 0.068 0.000 0.714 127 K HN 0.283 nan 8.250 nan 0.000 0.438 128 S N 0.510 116.234 115.700 0.041 0.000 2.368 128 S HA -0.109 4.375 4.470 0.024 0.000 0.224 128 S C 2.023 176.608 174.600 -0.025 0.000 1.029 128 S CA 1.630 59.850 58.200 0.034 0.000 0.988 128 S CB -0.309 62.931 63.200 0.065 0.000 0.838 128 S HN 0.345 nan 8.310 nan 0.000 0.462 129 T N 3.023 117.566 114.554 -0.018 0.000 2.708 129 T HA 0.016 4.381 4.350 0.024 0.000 0.266 129 T C 1.787 176.443 174.700 -0.073 0.000 1.037 129 T CA 0.969 63.044 62.100 -0.041 0.000 1.146 129 T CB -0.506 68.347 68.868 -0.026 0.000 0.865 129 T HN 0.226 nan 8.240 nan 0.000 0.435 130 L N 0.837 122.029 121.223 -0.052 0.000 2.013 130 L HA -0.188 4.166 4.340 0.024 0.000 0.212 130 L C 3.056 179.960 176.870 0.056 0.000 1.073 130 L CA 1.414 56.244 54.840 -0.016 0.000 0.753 130 L CB -0.712 41.331 42.059 -0.026 0.000 0.890 130 L HN 0.269 nan 8.230 nan 0.000 0.432 131 A N 0.142 122.931 122.820 -0.052 0.000 1.908 131 A HA -0.178 4.157 4.320 0.024 0.000 0.218 131 A C 2.373 179.670 177.584 -0.479 0.000 1.181 131 A CA 1.853 53.727 52.037 -0.272 0.000 0.627 131 A CB -1.294 17.445 19.000 -0.434 0.000 0.818 131 A HN 0.480 nan 8.150 nan 0.000 0.445 132 G N -0.765 107.813 108.800 -0.371 0.000 2.448 132 G HA2 -0.154 3.821 3.960 0.024 0.000 0.219 132 G HA3 -0.154 3.821 3.960 0.024 0.000 0.219 132 G C 1.628 176.440 174.900 -0.147 0.000 1.127 132 G CA 1.858 46.793 45.100 -0.274 0.000 0.766 132 G HN 0.741 nan 8.290 nan 0.000 0.552 133 T N -2.152 112.320 114.554 -0.138 0.000 3.055 133 T HA 0.010 4.375 4.350 0.024 0.000 0.265 133 T C 1.981 176.716 174.700 0.058 0.000 1.111 133 T CA 0.613 62.613 62.100 -0.167 0.000 1.118 133 T CB -0.292 68.353 68.868 -0.373 0.000 0.909 133 T HN 0.092 nan 8.240 nan 0.000 0.501 134 F N 3.079 122.898 119.950 -0.220 0.000 2.216 134 F HA 0.196 4.737 4.527 0.022 0.000 0.300 134 F C 1.810 177.472 175.800 -0.230 0.000 1.085 134 F CA 0.471 58.183 58.000 -0.479 0.000 1.326 134 F CB -0.897 37.530 39.000 -0.955 0.000 1.027 134 F HN 0.437 nan 8.300 nan 0.000 0.497 135 G N 0.350 108.986 108.800 -0.273 0.000 2.221 135 G HA2 -0.165 3.809 3.960 0.024 0.000 0.265 135 G HA3 -0.165 3.809 3.960 0.024 0.000 0.265 135 G C 0.582 175.235 174.900 -0.412 0.000 1.041 135 G CA 0.155 45.086 45.100 -0.282 0.000 0.807 135 G HN 0.889 nan 8.290 nan 0.000 0.502 136 G N -1.212 107.366 108.800 -0.370 0.000 2.528 136 G HA2 0.630 4.604 3.960 0.024 0.000 0.289 136 G HA3 0.630 4.604 3.960 0.024 0.000 0.289 136 G C 0.298 175.194 174.900 -0.008 0.000 1.192 136 G CA -1.135 43.816 45.100 -0.248 0.000 0.921 136 G HN 0.635 nan 8.290 nan 0.000 0.512 137 L N 0.761 121.963 121.223 -0.035 0.000 2.313 137 L HA 0.215 4.569 4.340 0.024 0.000 0.282 137 L C 0.808 177.628 176.870 -0.082 0.000 1.092 137 L CA -0.215 54.592 54.840 -0.054 0.000 0.831 137 L CB 0.995 42.997 42.059 -0.095 0.000 1.159 137 L HN 0.557 nan 8.230 nan 0.000 0.442 138 Q N 2.175 121.915 119.800 -0.099 0.000 2.314 138 Q HA 0.336 4.691 4.340 0.024 0.000 0.258 138 Q C 0.322 176.140 176.000 -0.304 0.000 0.954 138 Q CA -0.312 55.307 55.803 -0.306 0.000 0.890 138 Q CB 1.481 30.096 28.738 -0.205 0.000 1.210 138 Q HN 0.748 nan 8.270 nan 0.000 0.410 139 G N 2.620 111.191 108.800 -0.382 0.000 2.621 139 G HA2 0.387 4.362 3.960 0.024 0.000 0.271 139 G HA3 0.387 4.362 3.960 0.024 0.000 0.271 139 G C -0.848 173.967 174.900 -0.142 0.000 1.236 139 G CA 0.065 45.017 45.100 -0.246 0.000 0.958 139 G HN 0.894 nan 8.290 nan 0.000 0.512 140 D N -4.221 116.172 120.400 -0.012 0.000 2.738 140 D HA 0.224 4.879 4.640 0.024 0.000 0.308 140 D C 0.994 177.342 176.300 0.080 0.000 1.311 140 D CA 0.145 54.169 54.000 0.041 0.000 0.799 140 D CB 0.287 41.130 40.800 0.071 0.000 1.332 140 D HN 0.441 nan 8.370 nan 0.000 0.441 141 S N -0.783 114.951 115.700 0.057 0.000 2.402 141 S HA -0.065 4.420 4.470 0.024 0.000 0.229 141 S C 2.011 176.621 174.600 0.016 0.000 1.021 141 S CA 1.042 59.267 58.200 0.042 0.000 0.974 141 S CB -0.853 62.366 63.200 0.032 0.000 0.800 141 S HN 0.777 nan 8.310 nan 0.000 0.484 142 A N 1.098 123.918 122.820 -0.000 0.000 2.125 142 A HA -0.020 4.314 4.320 0.024 0.000 0.219 142 A C 1.461 178.834 177.584 -0.351 0.000 1.156 142 A CA 1.367 53.311 52.037 -0.154 0.000 0.671 142 A CB -0.667 18.224 19.000 -0.181 0.000 0.794 142 A HN 0.758 nan 8.150 nan 0.000 0.459 143 H N -0.416 118.648 119.070 -0.010 0.000 2.581 143 H HA 0.272 4.843 4.556 0.025 0.000 0.275 143 H C -0.178 175.151 175.328 0.002 0.000 1.126 143 H CA -0.444 55.599 56.048 -0.009 0.000 1.097 143 H CB 0.195 29.942 29.762 -0.025 0.000 1.626 143 H HN 0.537 nan 8.280 nan 0.000 0.565 144 E N 2.171 122.417 120.200 0.076 0.000 2.418 144 E HA -0.009 4.355 4.350 0.024 0.000 0.261 144 E C -1.080 175.552 176.600 0.054 0.000 1.070 144 E CA -1.160 55.282 56.400 0.070 0.000 0.931 144 E CB 0.764 30.501 29.700 0.061 0.000 0.954 144 E HN 0.286 nan 8.360 nan 0.000 0.439 145 P HA -0.004 nan 4.420 nan 0.000 0.240 145 P C 0.372 177.754 177.300 0.136 0.000 1.190 145 P CA 0.692 63.847 63.100 0.092 0.000 0.781 145 P CB 0.537 32.281 31.700 0.073 0.000 0.931 146 E N 0.169 120.444 120.200 0.124 0.000 2.250 146 E HA 0.087 4.451 4.350 0.024 0.000 0.192 146 E C 0.408 177.069 176.600 0.101 0.000 0.986 146 E CA 0.541 57.029 56.400 0.146 0.000 0.849 146 E CB 0.081 29.852 29.700 0.119 0.000 0.797 146 E HN 0.375 nan 8.360 nan 0.000 0.482 147 N N 1.434 120.172 118.700 0.064 0.000 2.733 147 N HA 0.183 4.937 4.740 0.024 0.000 0.271 147 N C -2.667 172.835 175.510 -0.014 0.000 1.720 147 N CA -0.888 52.146 53.050 -0.027 0.000 0.803 147 N CB 2.281 40.742 38.487 -0.044 0.000 1.208 147 N HN 0.047 nan 8.380 nan 0.000 0.498 148 P HA 0.110 nan 4.420 nan 0.000 0.289 148 P C 0.107 177.368 177.300 -0.066 0.000 1.299 148 P CA -0.253 62.854 63.100 0.012 0.000 0.766 148 P CB 1.047 32.786 31.700 0.066 0.000 1.226 149 E N -0.166 120.014 120.200 -0.033 0.000 2.459 149 E HA -0.068 4.297 4.350 0.024 0.000 0.264 149 E C -0.019 176.520 176.600 -0.102 0.000 1.055 149 E CA 0.820 57.178 56.400 -0.070 0.000 0.957 149 E CB -0.705 28.991 29.700 -0.006 0.000 0.952 149 E HN 0.380 nan 8.360 nan 0.000 0.448 150 D N 1.224 121.524 120.400 -0.167 0.000 2.945 150 D HA -0.166 4.488 4.640 0.024 0.000 0.225 150 D C -0.579 175.607 176.300 -0.190 0.000 1.158 150 D CA 1.449 55.396 54.000 -0.088 0.000 0.805 150 D CB -2.068 38.773 40.800 0.068 0.000 1.098 150 D HN 0.518 nan 8.370 nan 0.000 0.426 151 T N -2.497 111.738 114.554 -0.532 0.000 2.907 151 T HA 0.708 5.072 4.350 0.024 0.000 0.292 151 T C -0.740 173.466 174.700 -0.822 0.000 1.043 151 T CA -0.760 61.008 62.100 -0.553 0.000 1.003 151 T CB 2.236 70.743 68.868 -0.602 0.000 1.084 151 T HN 0.049 nan 8.240 nan 0.000 0.483 152 Y N -0.095 120.111 120.300 -0.156 0.000 2.332 152 Y HA 0.547 5.112 4.550 0.024 0.000 0.325 152 Y C -0.071 175.879 175.900 0.084 0.000 1.054 152 Y CA -0.898 57.194 58.100 -0.013 0.000 1.119 152 Y CB 1.922 40.434 38.460 0.086 0.000 1.168 152 Y HN 0.906 nan 8.280 nan 0.000 0.439 153 E N 4.150 124.433 120.200 0.138 0.000 2.183 153 E HA 0.751 5.115 4.350 0.024 0.000 0.271 153 E C -1.184 175.473 176.600 0.095 0.000 0.919 153 E CA -0.960 55.521 56.400 0.136 0.000 0.781 153 E CB 1.708 31.413 29.700 0.007 0.000 1.140 153 E HN 0.748 nan 8.360 nan 0.000 0.402 154 R N 3.014 123.604 120.500 0.149 0.000 2.604 154 R HA 0.295 4.650 4.340 0.024 0.000 0.261 154 R C -1.258 175.064 176.300 0.038 0.000 1.080 154 R CA -0.697 55.380 56.100 -0.039 0.000 0.917 154 R CB 1.250 31.297 30.300 -0.422 0.000 1.252 154 R HN 0.561 nan 8.270 nan 0.000 0.456 155 R N 4.034 124.519 120.500 -0.025 0.000 2.347 155 R HA 0.389 4.743 4.340 0.024 0.000 0.304 155 R C 0.052 176.339 176.300 -0.022 0.000 1.072 155 R CA -0.030 56.058 56.100 -0.019 0.000 0.980 155 R CB 0.428 30.707 30.300 -0.035 0.000 0.986 155 R HN 0.486 nan 8.270 nan 0.000 0.448 156 I N -0.906 119.667 120.570 0.006 0.000 2.969 156 I HA 0.549 4.734 4.170 0.024 0.000 0.307 156 I C -1.009 175.112 176.117 0.007 0.000 1.149 156 I CA -1.548 59.763 61.300 0.018 0.000 1.008 156 I CB 2.205 40.261 38.000 0.093 0.000 1.232 156 I HN 0.371 nan 8.210 nan 0.000 0.435 157 M N 4.711 124.318 119.600 0.012 0.000 2.149 157 M HA 0.654 5.148 4.480 0.024 0.000 0.342 157 M C -1.804 174.512 176.300 0.027 0.000 1.068 157 M CA -0.449 54.856 55.300 0.008 0.000 0.991 157 M CB 1.351 33.952 32.600 0.002 0.000 1.596 157 M HN 0.480 nan 8.290 nan 0.000 0.439 158 V N 5.324 125.255 119.914 0.027 0.000 2.525 158 V HA 0.381 4.516 4.120 0.024 0.000 0.299 158 V C -0.734 175.381 176.094 0.035 0.000 1.034 158 V CA -0.694 61.632 62.300 0.044 0.000 0.863 158 V CB 1.745 33.610 31.823 0.070 0.000 0.999 158 V HN 0.916 nan 8.190 nan 0.000 0.423 159 D N 4.153 124.572 120.400 0.032 0.000 2.689 159 D HA -0.198 4.457 4.640 0.024 0.000 0.237 159 D C 0.837 177.149 176.300 0.020 0.000 1.148 159 D CA 1.202 55.218 54.000 0.027 0.000 0.656 159 D CB -0.734 40.086 40.800 0.033 0.000 1.050 159 D HN 0.988 nan 8.370 nan 0.000 0.426 160 K N -2.109 118.300 120.400 0.014 0.000 3.341 160 K HA -0.281 4.053 4.320 0.024 0.000 0.305 160 K C 0.268 176.871 176.600 0.004 0.000 1.270 160 K CA 1.436 57.728 56.287 0.008 0.000 0.897 160 K CB -0.872 31.633 32.500 0.009 0.000 1.264 160 K HN 0.586 nan 8.250 nan 0.000 0.468 161 E N 1.248 121.450 120.200 0.004 0.000 2.246 161 E HA 0.219 4.584 4.350 0.024 0.000 0.266 161 E C -1.182 175.402 176.600 -0.026 0.000 0.880 161 E CA -0.492 55.903 56.400 -0.008 0.000 0.762 161 E CB 1.658 31.358 29.700 -0.001 0.000 1.180 161 E HN 0.230 nan 8.360 nan 0.000 0.416 162 E N 2.606 122.783 120.200 -0.040 0.000 2.343 162 E HA 0.410 4.775 4.350 0.024 0.000 0.269 162 E C -1.468 175.065 176.600 -0.112 0.000 1.047 162 E CA -0.536 55.831 56.400 -0.056 0.000 0.874 162 E CB 1.619 31.293 29.700 -0.045 0.000 1.033 162 E HN 0.242 nan 8.360 nan 0.000 0.409 163 V N 2.583 122.415 119.914 -0.137 0.000 3.048 163 V HA 0.290 4.425 4.120 0.024 0.000 0.303 163 V C -1.144 174.856 176.094 -0.157 0.000 1.214 163 V CA -0.519 61.628 62.300 -0.255 0.000 0.984 163 V CB 2.668 34.185 31.823 -0.509 0.000 1.054 163 V HN 0.791 nan 8.190 nan 0.000 0.430 164 T N 6.552 121.013 114.554 -0.155 0.000 2.728 164 T HA 0.527 4.891 4.350 0.024 0.000 0.296 164 T C -0.637 174.052 174.700 -0.018 0.000 0.940 164 T CA 0.034 62.104 62.100 -0.051 0.000 1.013 164 T CB 0.751 69.602 68.868 -0.028 0.000 0.912 164 T HN 0.489 nan 8.240 nan 0.000 0.484 165 L N 5.691 126.959 121.223 0.075 0.000 2.322 165 L HA 0.665 5.019 4.340 0.024 0.000 0.281 165 L C -0.931 176.004 176.870 0.107 0.000 1.014 165 L CA -0.643 54.258 54.840 0.102 0.000 0.815 165 L CB 1.536 43.658 42.059 0.104 0.000 1.247 165 L HN 0.400 nan 8.230 nan 0.000 0.421 166 V N 5.928 125.884 119.914 0.070 0.000 2.357 166 V HA 0.456 4.590 4.120 0.024 0.000 0.284 166 V C -0.287 175.790 176.094 -0.028 0.000 1.018 166 V CA -0.748 61.564 62.300 0.021 0.000 0.841 166 V CB 1.657 33.495 31.823 0.025 0.000 0.991 166 V HN 0.510 nan 8.190 nan 0.000 0.437 167 V N 5.952 125.764 119.914 -0.170 0.000 2.383 167 V HA 0.416 4.550 4.120 0.024 0.000 0.275 167 V C -0.677 175.425 176.094 0.014 0.000 1.036 167 V CA -0.506 61.702 62.300 -0.153 0.000 0.889 167 V CB 1.026 32.536 31.823 -0.522 0.000 0.985 167 V HN 0.723 nan 8.190 nan 0.000 0.459 168 Y N 2.505 122.813 120.300 0.013 0.000 2.342 168 Y HA 0.462 5.026 4.550 0.022 0.000 0.334 168 Y C 0.319 176.285 175.900 0.110 0.000 1.067 168 Y CA -0.563 57.577 58.100 0.066 0.000 1.128 168 Y CB 1.730 40.191 38.460 0.002 0.000 1.200 168 Y HN 0.622 nan 8.280 nan 0.000 0.464 169 D N 3.852 124.424 120.400 0.286 0.000 2.739 169 D HA 0.182 4.837 4.640 0.024 0.000 0.335 169 D C -0.264 176.167 176.300 0.219 0.000 1.216 169 D CA -0.103 54.044 54.000 0.246 0.000 0.808 169 D CB -0.268 40.691 40.800 0.266 0.000 1.121 169 D HN 0.570 nan 8.370 nan 0.000 0.499 170 I N -2.909 117.803 120.570 0.237 0.000 3.947 170 I HA 0.423 4.607 4.170 0.024 0.000 0.327 170 I C -0.274 175.930 176.117 0.145 0.000 1.519 170 I CA -0.745 60.648 61.300 0.156 0.000 1.122 170 I CB 0.269 38.357 38.000 0.146 0.000 1.146 170 I HN 0.115 nan 8.210 nan 0.000 0.442 171 W N 4.756 126.071 121.300 0.024 0.000 2.247 171 W HA 0.349 5.026 4.660 0.029 0.000 0.394 171 W C -0.340 176.181 176.519 0.002 0.000 0.939 171 W CA -0.184 57.166 57.345 0.008 0.000 1.548 171 W CB 0.449 29.930 29.460 0.035 0.000 1.610 171 W HN 0.382 nan 8.180 nan 0.000 0.336 172 E N 3.469 123.564 120.200 -0.176 0.000 2.231 172 E HA 0.112 4.476 4.350 0.024 0.000 0.277 172 E C -0.183 176.277 176.600 -0.233 0.000 0.999 172 E CA -0.456 55.863 56.400 -0.134 0.000 0.827 172 E CB 1.162 30.785 29.700 -0.129 0.000 1.101 172 E HN 0.262 nan 8.360 nan 0.000 0.393 173 Q N 1.537 121.275 119.800 -0.104 0.000 2.260 173 Q HA 0.492 4.846 4.340 0.024 0.000 0.242 173 Q C 0.327 176.280 176.000 -0.079 0.000 0.932 173 Q CA 0.181 55.930 55.803 -0.091 0.000 0.891 173 Q CB 1.422 30.158 28.738 -0.005 0.000 1.222 173 Q HN 0.880 nan 8.270 nan 0.000 0.453 174 G N 0.001 108.757 108.800 -0.073 0.000 2.712 174 G HA2 -0.182 3.793 3.960 0.024 0.000 0.683 174 G HA3 -0.182 3.793 3.960 0.024 0.000 0.683 174 G C 0.403 175.274 174.900 -0.048 0.000 1.320 174 G CA 0.179 45.254 45.100 -0.043 0.000 0.847 174 G HN 0.610 nan 8.290 nan 0.000 0.553 175 D N -0.361 120.029 120.400 -0.017 0.000 2.097 175 D HA 0.218 4.872 4.640 0.024 0.000 0.195 175 D C 2.882 179.199 176.300 0.028 0.000 0.989 175 D CA 3.687 57.687 54.000 -0.001 0.000 0.827 175 D CB -0.503 40.303 40.800 0.010 0.000 0.966 175 D HN 1.912 nan 8.370 nan 0.000 0.456 176 A N 0.154 123.000 122.820 0.043 0.000 2.070 176 A HA 0.338 4.673 4.320 0.024 0.000 0.220 176 A C 2.628 180.290 177.584 0.131 0.000 1.159 176 A CA 1.948 54.047 52.037 0.104 0.000 0.656 176 A CB -0.656 18.397 19.000 0.089 0.000 0.800 176 A HN 0.657 nan 8.150 nan 0.000 0.453 177 G N -1.185 107.610 108.800 -0.010 0.000 2.985 177 G HA2 0.258 4.233 3.960 0.024 0.000 0.209 177 G HA3 0.258 4.233 3.960 0.024 0.000 0.209 177 G C 1.265 176.019 174.900 -0.242 0.000 1.165 177 G CA 0.894 45.899 45.100 -0.159 0.000 0.776 177 G HN 0.598 nan 8.290 nan 0.000 0.541 178 G N 1.496 110.240 108.800 -0.094 0.000 2.476 178 G HA2 -0.283 3.691 3.960 0.024 0.000 0.218 178 G HA3 -0.283 3.691 3.960 0.024 0.000 0.218 178 G C 1.655 176.530 174.900 -0.042 0.000 1.164 178 G CA 1.191 46.241 45.100 -0.084 0.000 0.768 178 G HN 0.597 nan 8.290 nan 0.000 0.560 179 W N 0.650 121.919 121.300 -0.052 0.000 2.425 179 W HA 0.140 4.815 4.660 0.026 0.000 0.277 179 W C 1.729 178.259 176.519 0.018 0.000 1.231 179 W CA 0.322 57.656 57.345 -0.018 0.000 1.248 179 W CB -1.065 28.384 29.460 -0.018 0.000 1.117 179 W HN 0.208 nan 8.180 nan 0.000 0.568 180 L N 1.077 121.745 121.223 -0.926 0.000 2.072 180 L HA -0.072 4.283 4.340 0.024 0.000 0.205 180 L C 3.123 179.802 176.870 -0.319 0.000 1.079 180 L CA 1.278 55.634 54.840 -0.806 0.000 0.752 180 L CB -0.556 40.957 42.059 -0.911 0.000 0.906 180 L HN -0.156 nan 8.230 nan 0.000 0.436 181 R N -0.131 120.147 120.500 -0.370 0.000 2.096 181 R HA -0.161 4.193 4.340 0.024 0.000 0.235 181 R C 1.773 178.025 176.300 -0.081 0.000 1.127 181 R CA 1.463 57.339 56.100 -0.374 0.000 0.968 181 R CB -0.374 29.422 30.300 -0.840 0.000 0.861 181 R HN 0.367 nan 8.270 nan 0.000 0.440 182 D N -0.402 119.967 120.400 -0.051 0.000 2.097 182 D HA -0.154 4.500 4.640 0.024 0.000 0.197 182 D C 1.799 178.159 176.300 0.101 0.000 0.984 182 D CA 1.297 55.324 54.000 0.046 0.000 0.826 182 D CB -0.387 40.460 40.800 0.078 0.000 0.973 182 D HN 0.284 nan 8.370 nan 0.000 0.460 183 H N 0.289 119.362 119.070 0.005 0.000 2.353 183 H HA -0.105 4.467 4.556 0.026 0.000 0.300 183 H C 2.191 177.514 175.328 -0.008 0.000 1.090 183 H CA 1.684 57.741 56.048 0.014 0.000 1.327 183 H CB -0.705 29.058 29.762 0.002 0.000 1.383 183 H HN 0.180 nan 8.280 nan 0.000 0.508 184 C N -0.195 119.058 119.300 -0.078 0.000 2.388 184 C HA -0.158 4.317 4.460 0.024 0.000 0.277 184 C C 2.837 177.895 174.990 0.113 0.000 1.210 184 C CA 1.377 60.367 59.018 -0.047 0.000 1.743 184 C CB -1.535 26.342 27.740 0.228 0.000 2.047 184 C HN 0.694 nan 8.230 nan 0.000 0.458 185 L N 1.389 122.742 121.223 0.217 0.000 2.083 185 L HA -0.009 4.345 4.340 0.024 0.000 0.209 185 L C 2.843 179.771 176.870 0.096 0.000 1.083 185 L CA 3.096 58.051 54.840 0.191 0.000 0.752 185 L CB -1.367 40.724 42.059 0.053 0.000 0.899 185 L HN 0.597 nan 8.230 nan 0.000 0.433 186 Q N -1.269 118.541 119.800 0.016 0.000 2.119 186 Q HA -0.164 4.190 4.340 0.024 0.000 0.201 186 Q C 2.123 178.081 176.000 -0.070 0.000 0.972 186 Q CA 2.223 58.015 55.803 -0.019 0.000 0.847 186 Q CB -1.564 27.196 28.738 0.037 0.000 0.903 186 Q HN 0.746 nan 8.270 nan 0.000 0.433 187 T N -4.400 110.056 114.554 -0.163 0.000 3.001 187 T HA 0.408 4.772 4.350 0.024 0.000 0.251 187 T C 1.172 175.700 174.700 -0.286 0.000 1.040 187 T CA 0.448 62.407 62.100 -0.235 0.000 0.985 187 T CB 0.192 68.829 68.868 -0.385 0.000 1.011 187 T HN 0.607 nan 8.240 nan 0.000 0.509 188 G N 0.907 109.529 108.800 -0.297 0.000 2.398 188 G HA2 0.325 4.300 3.960 0.024 0.000 0.246 188 G HA3 0.325 4.300 3.960 0.024 0.000 0.246 188 G C 0.040 174.706 174.900 -0.389 0.000 1.289 188 G CA -0.408 44.354 45.100 -0.564 0.000 0.869 188 G HN 0.173 nan 8.290 nan 0.000 0.543 189 D N 0.631 120.798 120.400 -0.389 0.000 2.301 189 D HA 0.237 4.892 4.640 0.024 0.000 0.206 189 D C 1.206 177.335 176.300 -0.286 0.000 0.979 189 D CA 1.209 55.046 54.000 -0.272 0.000 0.874 189 D CB 0.662 41.290 40.800 -0.287 0.000 0.968 189 D HN 0.550 nan 8.370 nan 0.000 0.510 190 A N -0.162 122.380 122.820 -0.464 0.000 2.606 190 A HA 0.628 4.963 4.320 0.024 0.000 0.293 190 A C -1.804 175.377 177.584 -0.672 0.000 1.082 190 A CA -0.636 51.194 52.037 -0.344 0.000 0.685 190 A CB 1.116 20.005 19.000 -0.184 0.000 1.284 190 A HN -0.045 nan 8.150 nan 0.000 0.408 191 F N 0.413 120.298 119.950 -0.109 0.000 2.539 191 F HA 0.550 5.090 4.527 0.021 0.000 0.318 191 F C -0.317 175.409 175.800 -0.124 0.000 1.135 191 F CA -0.369 57.553 58.000 -0.131 0.000 0.915 191 F CB 2.114 41.016 39.000 -0.163 0.000 1.176 191 F HN 0.356 nan 8.300 nan 0.000 0.440 192 L N 5.325 126.545 121.223 -0.005 0.000 2.264 192 L HA 0.485 4.839 4.340 0.024 0.000 0.287 192 L C -0.466 176.367 176.870 -0.061 0.000 1.039 192 L CA -0.371 54.441 54.840 -0.048 0.000 0.829 192 L CB 0.749 42.752 42.059 -0.092 0.000 1.211 192 L HN 0.553 nan 8.230 nan 0.000 0.427 193 I N 4.275 124.818 120.570 -0.044 0.000 2.308 193 I HA 0.169 4.354 4.170 0.024 0.000 0.293 193 I C -0.132 175.997 176.117 0.020 0.000 1.078 193 I CA -0.407 60.858 61.300 -0.059 0.000 1.292 193 I CB 1.014 38.984 38.000 -0.050 0.000 1.423 193 I HN 0.256 nan 8.210 nan 0.000 0.493 194 V N 7.676 127.583 119.914 -0.012 0.000 2.394 194 V HA 0.402 4.537 4.120 0.024 0.000 0.282 194 V C -0.091 176.069 176.094 0.110 0.000 1.031 194 V CA -0.539 61.754 62.300 -0.012 0.000 0.881 194 V CB 0.867 32.651 31.823 -0.065 0.000 0.982 194 V HN 0.538 nan 8.190 nan 0.000 0.451 195 F N 2.191 122.161 119.950 0.033 0.000 2.618 195 F HA 0.858 5.398 4.527 0.022 0.000 0.332 195 F C 0.038 175.870 175.800 0.053 0.000 1.061 195 F CA -1.066 56.978 58.000 0.074 0.000 0.974 195 F CB 1.881 40.983 39.000 0.169 0.000 1.310 195 F HN 0.350 nan 8.300 nan 0.000 0.491 196 S N 0.877 116.643 115.700 0.111 0.000 2.451 196 S HA 0.396 4.881 4.470 0.024 0.000 0.301 196 S C 0.799 175.454 174.600 0.091 0.000 1.116 196 S CA -0.312 57.872 58.200 -0.026 0.000 1.093 196 S CB 1.264 64.482 63.200 0.030 0.000 1.017 196 S HN 1.185 nan 8.310 nan 0.000 0.482 197 V N 3.055 122.936 119.914 -0.054 0.000 2.867 197 V HA -0.011 4.123 4.120 0.024 0.000 0.260 197 V C 1.930 178.054 176.094 0.050 0.000 1.099 197 V CA 2.033 64.362 62.300 0.049 0.000 1.122 197 V CB -1.845 29.963 31.823 -0.025 0.000 0.708 197 V HN 0.985 nan 8.190 nan 0.000 0.490 198 T N -3.161 111.415 114.554 0.037 0.000 3.129 198 T HA 0.103 4.468 4.350 0.024 0.000 0.251 198 T C 0.488 175.224 174.700 0.059 0.000 1.117 198 T CA 0.670 62.790 62.100 0.034 0.000 1.034 198 T CB -0.237 68.641 68.868 0.017 0.000 0.968 198 T HN 0.547 nan 8.240 nan 0.000 0.526 199 D N 0.693 121.155 120.400 0.104 0.000 2.346 199 D HA 0.288 4.943 4.640 0.024 0.000 0.255 199 D C 0.942 177.343 176.300 0.167 0.000 1.276 199 D CA -0.707 53.364 54.000 0.119 0.000 0.941 199 D CB 1.120 41.989 40.800 0.116 0.000 1.199 199 D HN 0.088 nan 8.370 nan 0.000 0.537 200 R N 2.467 123.043 120.500 0.127 0.000 2.127 200 R HA -0.092 4.263 4.340 0.024 0.000 0.238 200 R C 1.578 177.977 176.300 0.165 0.000 1.134 200 R CA 1.336 57.527 56.100 0.151 0.000 0.975 200 R CB 0.235 30.595 30.300 0.101 0.000 0.865 200 R HN 0.301 nan 8.270 nan 0.000 0.447 201 R N -0.034 120.537 120.500 0.119 0.000 2.081 201 R HA -0.121 4.234 4.340 0.024 0.000 0.235 201 R C 2.545 178.909 176.300 0.106 0.000 1.131 201 R CA 1.831 57.987 56.100 0.093 0.000 0.960 201 R CB -0.353 29.992 30.300 0.075 0.000 0.856 201 R HN 0.363 nan 8.270 nan 0.000 0.436 202 S N 0.673 116.465 115.700 0.153 0.000 2.368 202 S HA -0.192 4.293 4.470 0.024 0.000 0.225 202 S C 1.878 176.590 174.600 0.187 0.000 1.030 202 S CA 1.009 59.321 58.200 0.187 0.000 0.999 202 S CB -0.530 62.814 63.200 0.240 0.000 0.844 202 S HN 0.321 nan 8.310 nan 0.000 0.459 203 F N 2.868 122.808 119.950 -0.017 0.000 2.102 203 F HA -0.021 4.519 4.527 0.021 0.000 0.298 203 F C 2.530 178.196 175.800 -0.223 0.000 1.105 203 F CA 1.432 59.227 58.000 -0.342 0.000 1.239 203 F CB -0.950 37.804 39.000 -0.410 0.000 0.991 203 F HN 0.207 nan 8.300 nan 0.000 0.474 204 S N -0.050 115.577 115.700 -0.121 0.000 2.419 204 S HA -0.191 4.293 4.470 0.024 0.000 0.235 204 S C 1.773 176.267 174.600 -0.177 0.000 1.019 204 S CA 1.297 59.387 58.200 -0.183 0.000 0.982 204 S CB -0.349 62.825 63.200 -0.044 0.000 0.789 204 S HN 0.406 nan 8.310 nan 0.000 0.490 205 K N 0.676 121.011 120.400 -0.107 0.000 2.444 205 K HA 0.161 4.496 4.320 0.024 0.000 0.193 205 K C 1.607 178.147 176.600 -0.100 0.000 1.024 205 K CA 0.057 56.303 56.287 -0.069 0.000 1.077 205 K CB 0.054 32.557 32.500 0.005 0.000 0.833 205 K HN 0.164 nan 8.250 nan 0.000 0.517 206 V N 2.017 121.821 119.914 -0.184 0.000 2.287 206 V HA -0.200 3.934 4.120 0.024 0.000 0.248 206 V C -0.976 175.017 176.094 -0.168 0.000 1.053 206 V CA 1.923 64.114 62.300 -0.182 0.000 1.027 206 V CB -1.012 30.636 31.823 -0.292 0.000 0.646 206 V HN 0.214 nan 8.190 nan 0.000 0.447 207 P HA -0.163 nan 4.420 nan 0.000 0.216 207 P C 1.651 178.887 177.300 -0.107 0.000 1.153 207 P CA 1.495 64.504 63.100 -0.152 0.000 0.848 207 P CB 0.039 31.641 31.700 -0.163 0.000 0.787 208 E N -0.719 119.427 120.200 -0.090 0.000 2.051 208 E HA -0.145 4.219 4.350 0.024 0.000 0.192 208 E C 1.583 178.156 176.600 -0.044 0.000 0.991 208 E CA 1.646 58.013 56.400 -0.055 0.000 0.799 208 E CB -0.458 29.223 29.700 -0.032 0.000 0.748 208 E HN 0.091 nan 8.360 nan 0.000 0.449 209 T N 1.709 116.235 114.554 -0.047 0.000 2.720 209 T HA -0.181 4.184 4.350 0.024 0.000 0.268 209 T C 1.776 176.404 174.700 -0.120 0.000 1.037 209 T CA 1.257 63.324 62.100 -0.055 0.000 1.144 209 T CB -0.299 68.517 68.868 -0.087 0.000 0.864 209 T HN 0.130 nan 8.240 nan 0.000 0.444 210 L N 1.102 122.249 121.223 -0.127 0.000 2.017 210 L HA 0.061 4.416 4.340 0.024 0.000 0.208 210 L C 2.175 178.967 176.870 -0.131 0.000 1.073 210 L CA 1.503 56.258 54.840 -0.142 0.000 0.745 210 L CB -0.984 41.006 42.059 -0.116 0.000 0.894 210 L HN 0.177 nan 8.230 nan 0.000 0.432 211 L N -0.302 120.861 121.223 -0.100 0.000 2.083 211 L HA -0.186 4.169 4.340 0.024 0.000 0.209 211 L C 2.665 179.486 176.870 -0.082 0.000 1.083 211 L CA 1.670 56.459 54.840 -0.085 0.000 0.752 211 L CB -0.636 41.383 42.059 -0.067 0.000 0.899 211 L HN 0.254 nan 8.230 nan 0.000 0.433 212 R N -0.852 119.608 120.500 -0.067 0.000 2.083 212 R HA -0.152 4.202 4.340 0.024 0.000 0.237 212 R C 2.260 178.504 176.300 -0.093 0.000 1.137 212 R CA 1.903 57.976 56.100 -0.046 0.000 0.951 212 R CB -0.597 29.714 30.300 0.019 0.000 0.851 212 R HN 0.376 nan 8.270 nan 0.000 0.434 213 L N 0.146 121.269 121.223 -0.167 0.000 1.989 213 L HA -0.211 4.143 4.340 0.024 0.000 0.211 213 L C 2.645 179.354 176.870 -0.269 0.000 1.071 213 L CA 1.585 56.237 54.840 -0.313 0.000 0.749 213 L CB -0.484 41.251 42.059 -0.540 0.000 0.890 213 L HN 0.172 nan 8.230 nan 0.000 0.431 214 R N -0.034 120.343 120.500 -0.205 0.000 2.083 214 R HA -0.162 4.192 4.340 0.024 0.000 0.237 214 R C 2.402 178.632 176.300 -0.116 0.000 1.137 214 R CA 1.506 57.518 56.100 -0.146 0.000 0.951 214 R CB -0.575 29.660 30.300 -0.108 0.000 0.851 214 R HN 0.385 nan 8.270 nan 0.000 0.434 215 A N 0.496 123.254 122.820 -0.102 0.000 1.969 215 A HA -0.045 4.289 4.320 0.024 0.000 0.218 215 A C 2.274 179.799 177.584 -0.097 0.000 1.169 215 A CA 1.559 53.544 52.037 -0.086 0.000 0.635 215 A CB -0.767 18.195 19.000 -0.065 0.000 0.810 215 A HN 0.483 nan 8.150 nan 0.000 0.445 216 G N -1.476 107.262 108.800 -0.104 0.000 2.534 216 G HA2 0.008 3.982 3.960 0.024 0.000 0.217 216 G HA3 0.008 3.982 3.960 0.024 0.000 0.217 216 G C 0.953 175.779 174.900 -0.122 0.000 1.128 216 G CA -0.038 45.003 45.100 -0.098 0.000 0.784 216 G HN 0.328 nan 8.290 nan 0.000 0.542 217 R N 0.210 120.625 120.500 -0.142 0.000 2.681 217 R HA 0.179 4.534 4.340 0.024 0.000 0.277 217 R C -2.018 174.219 176.300 -0.105 0.000 1.563 217 R CA -1.268 54.756 56.100 -0.127 0.000 1.673 217 R CB 1.643 31.852 30.300 -0.152 0.000 1.258 217 R HN 0.178 nan 8.270 nan 0.000 0.650 218 P HA -0.084 nan 4.420 nan 0.000 0.229 218 P C 0.541 177.760 177.300 -0.135 0.000 1.160 218 P CA 0.995 63.958 63.100 -0.228 0.000 0.777 218 P CB 0.285 31.800 31.700 -0.309 0.000 0.814 219 H N -2.066 117.062 119.070 0.097 0.000 2.548 219 H HA 0.167 4.737 4.556 0.023 0.000 0.265 219 H C 0.737 176.045 175.328 -0.035 0.000 0.969 219 H CA 0.279 56.347 56.048 0.033 0.000 1.155 219 H CB -0.347 29.428 29.762 0.021 0.000 1.394 219 H HN 0.354 nan 8.280 nan 0.000 0.570 220 H N 0.715 119.816 119.070 0.052 0.000 2.529 220 H HA 0.137 4.706 4.556 0.021 0.000 0.348 220 H C -0.535 174.795 175.328 0.002 0.000 1.152 220 H CA -0.681 55.385 56.048 0.031 0.000 1.202 220 H CB 2.237 32.015 29.762 0.025 0.000 1.562 220 H HN 0.070 nan 8.280 nan 0.000 0.515 221 D N 3.073 123.537 120.400 0.108 0.000 2.347 221 D HA 0.129 4.783 4.640 0.024 0.000 0.235 221 D C -0.413 175.930 176.300 0.072 0.000 1.149 221 D CA -0.351 53.684 54.000 0.058 0.000 0.850 221 D CB 0.342 41.157 40.800 0.026 0.000 1.061 221 D HN 0.316 nan 8.370 nan 0.000 0.487 222 L N 5.918 127.170 121.223 0.049 0.000 2.283 222 L HA 0.306 4.660 4.340 0.024 0.000 0.287 222 L C -1.889 175.023 176.870 0.069 0.000 1.073 222 L CA -1.764 53.116 54.840 0.067 0.000 0.822 222 L CB 0.934 42.980 42.059 -0.022 0.000 1.186 222 L HN 0.232 nan 8.230 nan 0.000 0.436 223 P HA 0.145 nan 4.420 nan 0.000 0.271 223 P C -0.826 176.526 177.300 0.086 0.000 1.226 223 P CA -0.006 63.119 63.100 0.042 0.000 0.765 223 P CB 1.025 32.714 31.700 -0.018 0.000 0.835 224 V N 4.943 124.885 119.914 0.047 0.000 2.925 224 V HA 0.493 4.628 4.120 0.024 0.000 0.311 224 V C -0.056 176.047 176.094 0.015 0.000 1.104 224 V CA -0.590 61.740 62.300 0.050 0.000 0.954 224 V CB 2.360 34.199 31.823 0.025 0.000 1.022 224 V HN 0.346 nan 8.190 nan 0.000 0.427 225 I N 3.807 124.379 120.570 0.004 0.000 2.545 225 I HA 0.423 4.607 4.170 0.024 0.000 0.292 225 I C -1.112 175.008 176.117 0.005 0.000 1.040 225 I CA -0.851 60.443 61.300 -0.010 0.000 1.068 225 I CB 2.091 40.057 38.000 -0.057 0.000 1.251 225 I HN 0.380 nan 8.210 nan 0.000 0.424 226 L N 7.886 129.142 121.223 0.054 0.000 2.281 226 L HA 0.436 4.791 4.340 0.024 0.000 0.285 226 L C -0.592 176.323 176.870 0.075 0.000 1.074 226 L CA -0.067 54.858 54.840 0.142 0.000 0.817 226 L CB 1.145 43.361 42.059 0.262 0.000 1.168 226 L HN 0.312 nan 8.230 nan 0.000 0.434 227 V N 4.965 124.891 119.914 0.019 0.000 2.357 227 V HA 0.529 4.663 4.120 0.024 0.000 0.284 227 V C 0.717 176.528 176.094 -0.473 0.000 1.018 227 V CA -0.514 61.664 62.300 -0.203 0.000 0.841 227 V CB 1.211 32.904 31.823 -0.217 0.000 0.991 227 V HN 0.889 nan 8.190 nan 0.000 0.437 228 G N 3.308 111.723 108.800 -0.641 0.000 2.546 228 G HA2 0.318 4.293 3.960 0.024 0.000 0.320 228 G HA3 0.318 4.293 3.960 0.024 0.000 0.320 228 G C -0.202 174.331 174.900 -0.611 0.000 0.984 228 G CA -0.264 44.151 45.100 -1.140 0.000 1.183 228 G HN 0.628 nan 8.290 nan 0.000 0.443 229 N N 1.231 119.597 118.700 -0.556 0.000 2.458 229 N HA 0.296 5.051 4.740 0.024 0.000 0.271 229 N C 0.733 176.122 175.510 -0.201 0.000 1.210 229 N CA -0.511 52.365 53.050 -0.291 0.000 0.978 229 N CB 0.491 38.845 38.487 -0.222 0.000 1.206 229 N HN 0.471 nan 8.380 nan 0.000 0.536 230 K N -1.166 119.160 120.400 -0.123 0.000 3.251 230 K HA -0.170 4.164 4.320 0.024 0.000 0.282 230 K C 0.583 177.141 176.600 -0.069 0.000 1.201 230 K CA 0.759 57.001 56.287 -0.075 0.000 0.827 230 K CB -2.433 30.033 32.500 -0.056 0.000 1.286 230 K HN 0.650 nan 8.250 nan 0.000 0.503 231 S N 0.706 116.360 115.700 -0.077 0.000 2.440 231 S HA -0.194 4.290 4.470 0.024 0.000 0.238 231 S C 1.521 176.082 174.600 -0.066 0.000 1.010 231 S CA 1.479 59.638 58.200 -0.067 0.000 0.972 231 S CB -0.208 62.955 63.200 -0.061 0.000 0.774 231 S HN 0.512 nan 8.310 nan 0.000 0.501 232 D N 1.499 121.863 120.400 -0.060 0.000 2.269 232 D HA -0.084 4.570 4.640 0.024 0.000 0.208 232 D C 0.887 177.163 176.300 -0.040 0.000 0.963 232 D CA 0.397 54.363 54.000 -0.056 0.000 0.864 232 D CB -0.374 40.401 40.800 -0.041 0.000 0.936 232 D HN 0.445 nan 8.370 nan 0.000 0.505 233 L N 1.377 122.580 121.223 -0.034 0.000 2.480 233 L HA 0.270 4.625 4.340 0.024 0.000 0.243 233 L C 1.776 178.632 176.870 -0.023 0.000 1.315 233 L CA -0.551 54.275 54.840 -0.023 0.000 1.231 233 L CB 0.426 42.474 42.059 -0.017 0.000 1.444 233 L HN -0.014 nan 8.230 nan 0.000 0.409 234 A N 1.205 124.010 122.820 -0.025 0.000 1.933 234 A HA -0.242 4.092 4.320 0.024 0.000 0.218 234 A C 2.739 180.313 177.584 -0.017 0.000 1.175 234 A CA 2.040 54.063 52.037 -0.024 0.000 0.628 234 A CB -0.368 18.617 19.000 -0.026 0.000 0.814 234 A HN 0.626 nan 8.150 nan 0.000 0.444 235 R N -0.570 119.922 120.500 -0.013 0.000 2.096 235 R HA -0.022 4.333 4.340 0.024 0.000 0.235 235 R C 2.164 178.461 176.300 -0.006 0.000 1.127 235 R CA 2.111 58.206 56.100 -0.009 0.000 0.968 235 R CB -1.542 28.755 30.300 -0.007 0.000 0.861 235 R HN 0.516 nan 8.270 nan 0.000 0.440 236 S N -0.460 115.237 115.700 -0.005 0.000 2.575 236 S HA 0.136 4.620 4.470 0.024 0.000 0.215 236 S C 0.811 175.411 174.600 0.000 0.000 0.966 236 S CA -0.524 57.676 58.200 -0.000 0.000 0.911 236 S CB -0.130 63.071 63.200 0.002 0.000 0.780 236 S HN 0.601 nan 8.310 nan 0.000 0.514 237 R N 1.964 122.460 120.500 -0.006 0.000 2.522 237 R HA 0.018 4.373 4.340 0.024 0.000 0.284 237 R C 0.395 176.690 176.300 -0.007 0.000 1.032 237 R CA 0.665 56.760 56.100 -0.008 0.000 1.049 237 R CB 0.264 30.554 30.300 -0.016 0.000 0.956 237 R HN 0.305 nan 8.270 nan 0.000 0.422 238 E N 2.293 122.490 120.200 -0.004 0.000 2.453 238 E HA 0.092 4.457 4.350 0.024 0.000 0.211 238 E C -0.541 176.033 176.600 -0.043 0.000 0.897 238 E CA 0.059 56.454 56.400 -0.008 0.000 1.063 238 E CB 1.172 30.882 29.700 0.017 0.000 1.080 238 E HN 0.297 nan 8.360 nan 0.000 0.512 239 V N 1.994 121.863 119.914 -0.074 0.000 2.540 239 V HA 0.227 4.362 4.120 0.024 0.000 0.302 239 V C 0.085 176.097 176.094 -0.138 0.000 1.035 239 V CA -0.946 61.234 62.300 -0.200 0.000 0.873 239 V CB 1.733 33.308 31.823 -0.414 0.000 0.992 239 V HN 0.151 nan 8.190 nan 0.000 0.428 240 S N 3.838 119.450 115.700 -0.148 0.000 2.652 240 S HA 0.398 4.882 4.470 0.024 0.000 0.270 240 S C 0.883 175.453 174.600 -0.051 0.000 1.243 240 S CA -0.429 57.725 58.200 -0.076 0.000 0.999 240 S CB 1.316 64.478 63.200 -0.062 0.000 0.973 240 S HN 0.652 nan 8.310 nan 0.000 0.544 241 L N 0.988 122.211 121.223 0.001 0.000 2.042 241 L HA -0.038 4.317 4.340 0.024 0.000 0.210 241 L C 2.233 179.087 176.870 -0.026 0.000 1.076 241 L CA 2.055 56.923 54.840 0.048 0.000 0.749 241 L CB -1.131 40.966 42.059 0.064 0.000 0.893 241 L HN 0.826 nan 8.230 nan 0.000 0.432 242 E N -0.096 120.086 120.200 -0.030 0.000 2.072 242 E HA -0.188 4.176 4.350 0.024 0.000 0.191 242 E C 2.159 178.742 176.600 -0.029 0.000 0.985 242 E CA 1.507 57.889 56.400 -0.030 0.000 0.801 242 E CB -0.220 29.468 29.700 -0.019 0.000 0.750 242 E HN 0.583 nan 8.360 nan 0.000 0.452 243 E N -0.262 119.908 120.200 -0.051 0.000 2.077 243 E HA -0.126 4.238 4.350 0.024 0.000 0.193 243 E C 2.154 178.789 176.600 0.058 0.000 0.989 243 E CA 1.030 57.422 56.400 -0.013 0.000 0.800 243 E CB -0.282 29.338 29.700 -0.133 0.000 0.746 243 E HN 0.368 nan 8.360 nan 0.000 0.452 244 G N 1.017 109.757 108.800 -0.099 0.000 2.402 244 G HA2 -0.258 3.716 3.960 0.024 0.000 0.216 244 G HA3 -0.258 3.716 3.960 0.024 0.000 0.216 244 G C 1.540 176.227 174.900 -0.355 0.000 1.162 244 G CA 0.419 45.504 45.100 -0.024 0.000 0.777 244 G HN 0.092 nan 8.290 nan 0.000 0.539 245 R N -0.794 119.346 120.500 -0.600 0.000 2.081 245 R HA -0.083 4.272 4.340 0.024 0.000 0.235 245 R C 2.352 178.584 176.300 -0.113 0.000 1.131 245 R CA 1.250 57.102 56.100 -0.413 0.000 0.960 245 R CB -0.552 29.613 30.300 -0.226 0.000 0.856 245 R HN 0.455 nan 8.270 nan 0.000 0.436 246 H N 0.711 119.725 119.070 -0.092 0.000 2.357 246 H HA -0.107 4.465 4.556 0.026 0.000 0.301 246 H C 2.019 177.337 175.328 -0.016 0.000 1.082 246 H CA 1.511 57.538 56.048 -0.035 0.000 1.342 246 H CB 0.095 29.848 29.762 -0.014 0.000 1.389 246 H HN 0.107 nan 8.280 nan 0.000 0.511 247 L N 1.109 122.393 121.223 0.103 0.000 2.093 247 L HA -0.041 4.313 4.340 0.024 0.000 0.208 247 L C 2.687 179.522 176.870 -0.059 0.000 1.085 247 L CA 1.847 56.698 54.840 0.018 0.000 0.755 247 L CB -0.933 41.131 42.059 0.008 0.000 0.904 247 L HN 0.292 nan 8.230 nan 0.000 0.435 248 A N -0.503 122.307 122.820 -0.016 0.000 1.902 248 A HA -0.064 4.270 4.320 0.024 0.000 0.217 248 A C 2.358 179.909 177.584 -0.054 0.000 1.181 248 A CA 1.501 53.541 52.037 0.005 0.000 0.623 248 A CB -1.602 17.455 19.000 0.095 0.000 0.818 248 A HN 0.511 nan 8.150 nan 0.000 0.443 249 G N -0.882 107.851 108.800 -0.112 0.000 2.491 249 G HA2 -0.239 3.735 3.960 0.024 0.000 0.218 249 G HA3 -0.239 3.735 3.960 0.024 0.000 0.218 249 G C 1.596 176.398 174.900 -0.164 0.000 1.180 249 G CA 1.749 46.761 45.100 -0.147 0.000 0.774 249 G HN 0.420 nan 8.290 nan 0.000 0.562 250 T N 1.148 115.564 114.554 -0.231 0.000 2.720 250 T HA -0.046 4.318 4.350 0.024 0.000 0.268 250 T C 2.134 176.770 174.700 -0.106 0.000 1.037 250 T CA 0.911 62.907 62.100 -0.173 0.000 1.144 250 T CB -0.172 68.597 68.868 -0.164 0.000 0.864 250 T HN 0.143 nan 8.240 nan 0.000 0.444 251 L N 0.892 122.058 121.223 -0.094 0.000 2.611 251 L HA 0.202 4.556 4.340 0.024 0.000 0.229 251 L C 0.661 177.498 176.870 -0.055 0.000 1.137 251 L CA -0.109 54.687 54.840 -0.074 0.000 0.901 251 L CB -0.276 41.738 42.059 -0.076 0.000 1.098 251 L HN 0.131 nan 8.230 nan 0.000 0.456 252 S N 0.001 115.669 115.700 -0.053 0.000 3.682 252 S HA -0.170 4.315 4.470 0.024 0.000 0.354 252 S C 0.095 174.682 174.600 -0.022 0.000 1.034 252 S CA 0.700 58.878 58.200 -0.037 0.000 1.084 252 S CB -1.995 61.185 63.200 -0.035 0.000 0.903 252 S HN 0.718 nan 8.310 nan 0.000 0.470 253 C N -1.484 117.810 119.300 -0.011 0.000 3.171 253 C HA 0.853 5.327 4.460 0.024 0.000 0.308 253 C C 0.063 175.075 174.990 0.036 0.000 1.334 253 C CA -0.775 58.248 59.018 0.009 0.000 1.473 253 C CB 1.405 29.150 27.740 0.009 0.000 1.866 253 C HN 0.476 nan 8.230 nan 0.000 0.465 254 K N 0.844 121.268 120.400 0.040 0.000 2.295 254 K HA 0.351 4.686 4.320 0.024 0.000 0.270 254 K C -0.471 176.196 176.600 0.112 0.000 1.011 254 K CA 0.100 56.423 56.287 0.060 0.000 0.953 254 K CB 0.054 32.569 32.500 0.025 0.000 0.956 254 K HN 1.030 nan 8.250 nan 0.000 0.477 255 H N 2.552 121.637 119.070 0.026 0.000 2.572 255 H HA 0.643 5.213 4.556 0.022 0.000 0.359 255 H C -1.186 174.157 175.328 0.025 0.000 1.134 255 H CA -0.773 55.307 56.048 0.052 0.000 1.187 255 H CB 1.392 31.206 29.762 0.085 0.000 1.597 255 H HN 0.650 nan 8.280 nan 0.000 0.524 256 I N 3.288 123.503 120.570 -0.591 0.000 2.752 256 I HA 0.234 4.418 4.170 0.024 0.000 0.295 256 I C -1.168 174.605 176.117 -0.574 0.000 1.219 256 I CA -0.538 60.479 61.300 -0.471 0.000 1.030 256 I CB 2.455 40.309 38.000 -0.244 0.000 1.259 256 I HN 0.626 nan 8.210 nan 0.000 0.423 257 E N 4.298 124.291 120.200 -0.344 0.000 2.191 257 E HA 0.487 4.852 4.350 0.024 0.000 0.278 257 E C -1.083 175.441 176.600 -0.126 0.000 0.972 257 E CA -0.557 55.709 56.400 -0.222 0.000 0.804 257 E CB 2.083 31.740 29.700 -0.072 0.000 1.110 257 E HN 0.633 nan 8.360 nan 0.000 0.394 258 T N -1.135 113.336 114.554 -0.139 0.000 2.906 258 T HA 0.410 4.774 4.350 0.024 0.000 0.295 258 T C -0.392 174.281 174.700 -0.045 0.000 1.061 258 T CA -0.899 61.152 62.100 -0.082 0.000 1.000 258 T CB 1.757 70.526 68.868 -0.166 0.000 1.103 258 T HN 0.190 nan 8.240 nan 0.000 0.486 259 S N 0.648 116.362 115.700 0.024 0.000 2.601 259 S HA 0.562 5.047 4.470 0.024 0.000 0.312 259 S C 1.385 175.982 174.600 -0.006 0.000 1.107 259 S CA -0.248 57.953 58.200 0.003 0.000 1.129 259 S CB -0.045 63.171 63.200 0.027 0.000 0.982 259 S HN 1.023 nan 8.310 nan 0.000 0.469 260 A N 4.831 127.617 122.820 -0.057 0.000 1.940 260 A HA 0.063 4.398 4.320 0.024 0.000 0.219 260 A C 2.312 179.864 177.584 -0.053 0.000 1.176 260 A CA 1.887 53.869 52.037 -0.092 0.000 0.631 260 A CB -1.040 17.907 19.000 -0.090 0.000 0.814 260 A HN 1.114 nan 8.150 nan 0.000 0.446 261 A N -0.358 122.466 122.820 0.007 0.000 1.877 261 A HA 0.009 4.344 4.320 0.024 0.000 0.216 261 A C 1.930 179.598 177.584 0.140 0.000 1.186 261 A CA 1.492 53.563 52.037 0.057 0.000 0.620 261 A CB -0.474 18.545 19.000 0.032 0.000 0.822 261 A HN 0.481 nan 8.150 nan 0.000 0.443 262 L N -1.435 119.865 121.223 0.127 0.000 2.592 262 L HA 0.126 4.480 4.340 0.024 0.000 0.227 262 L C 0.072 177.108 176.870 0.277 0.000 1.127 262 L CA 0.013 54.949 54.840 0.161 0.000 0.884 262 L CB -0.591 41.523 42.059 0.092 0.000 1.065 262 L HN 0.551 nan 8.230 nan 0.000 0.457 263 H N -0.915 118.183 119.070 0.047 0.000 2.741 263 H HA -0.242 4.328 4.556 0.024 0.000 0.305 263 H C 0.379 175.740 175.328 0.056 0.000 1.169 263 H CA 0.220 56.295 56.048 0.046 0.000 1.144 263 H CB -1.596 28.189 29.762 0.037 0.000 1.397 263 H HN 0.458 nan 8.280 nan 0.000 0.409 264 H N 1.264 120.368 119.070 0.056 0.000 2.604 264 H HA 0.041 4.614 4.556 0.028 0.000 0.306 264 H C 0.811 176.122 175.328 -0.029 0.000 1.075 264 H CA -0.002 56.055 56.048 0.015 0.000 1.357 264 H CB 0.593 30.354 29.762 -0.001 0.000 1.426 264 H HN 0.387 nan 8.280 nan 0.000 0.470 265 N N 2.520 120.954 118.700 -0.442 0.000 2.828 265 N HA -0.222 4.532 4.740 0.024 0.000 0.248 265 N C 1.358 176.748 175.510 -0.199 0.000 1.044 265 N CA 1.588 54.446 53.050 -0.319 0.000 0.851 265 N CB -1.446 36.871 38.487 -0.283 0.000 1.136 265 N HN 0.809 nan 8.380 nan 0.000 0.572 266 T N -2.797 111.678 114.554 -0.131 0.000 2.857 266 T HA -0.077 4.287 4.350 0.024 0.000 0.266 266 T C 1.753 176.450 174.700 -0.005 0.000 1.048 266 T CA 1.315 63.340 62.100 -0.125 0.000 1.139 266 T CB 0.100 68.944 68.868 -0.040 0.000 0.874 266 T HN 0.426 nan 8.240 nan 0.000 0.455 267 R N 1.301 121.838 120.500 0.063 0.000 2.081 267 R HA -0.118 4.237 4.340 0.024 0.000 0.235 267 R C 2.282 178.613 176.300 0.051 0.000 1.131 267 R CA 1.707 57.879 56.100 0.120 0.000 0.960 267 R CB -0.225 30.123 30.300 0.079 0.000 0.856 267 R HN 0.376 nan 8.270 nan 0.000 0.436 268 E N 0.676 120.850 120.200 -0.042 0.000 2.110 268 E HA -0.195 4.170 4.350 0.024 0.000 0.193 268 E C 1.739 178.277 176.600 -0.105 0.000 0.988 268 E CA 1.099 57.459 56.400 -0.067 0.000 0.804 268 E CB -0.265 29.373 29.700 -0.103 0.000 0.745 268 E HN 0.212 nan 8.360 nan 0.000 0.458 269 L N -0.252 120.842 121.223 -0.215 0.000 1.989 269 L HA -0.166 4.188 4.340 0.024 0.000 0.211 269 L C 1.786 178.463 176.870 -0.322 0.000 1.071 269 L CA 1.813 56.436 54.840 -0.362 0.000 0.749 269 L CB -0.547 41.125 42.059 -0.646 0.000 0.890 269 L HN 0.072 nan 8.230 nan 0.000 0.431 270 F N 0.095 120.026 119.950 -0.032 0.000 2.163 270 F HA -0.077 4.462 4.527 0.020 0.000 0.297 270 F C 2.481 178.287 175.800 0.011 0.000 1.094 270 F CA 1.248 59.228 58.000 -0.032 0.000 1.290 270 F CB -0.837 38.166 39.000 0.006 0.000 1.017 270 F HN 0.178 nan 8.300 nan 0.000 0.483 271 E N 0.127 120.436 120.200 0.182 0.000 2.058 271 E HA -0.176 4.188 4.350 0.024 0.000 0.194 271 E C 2.626 179.271 176.600 0.074 0.000 0.997 271 E CA 1.108 57.580 56.400 0.119 0.000 0.801 271 E CB -0.735 29.015 29.700 0.084 0.000 0.746 271 E HN 0.460 nan 8.360 nan 0.000 0.450 272 G N 1.260 110.074 108.800 0.023 0.000 2.440 272 G HA2 -0.295 3.680 3.960 0.024 0.000 0.218 272 G HA3 -0.295 3.680 3.960 0.024 0.000 0.218 272 G C 1.702 176.606 174.900 0.007 0.000 1.154 272 G CA 1.028 46.128 45.100 -0.001 0.000 0.767 272 G HN 0.357 nan 8.290 nan 0.000 0.552 273 A N 0.085 122.909 122.820 0.007 0.000 1.908 273 A HA 0.024 4.358 4.320 0.024 0.000 0.218 273 A C 2.624 180.235 177.584 0.044 0.000 1.181 273 A CA 1.958 54.000 52.037 0.008 0.000 0.627 273 A CB -0.695 18.317 19.000 0.021 0.000 0.818 273 A HN 0.281 nan 8.150 nan 0.000 0.445 274 V N 0.046 120.037 119.914 0.128 0.000 2.343 274 V HA -0.268 3.866 4.120 0.024 0.000 0.247 274 V C 2.659 178.860 176.094 0.178 0.000 1.051 274 V CA 2.205 64.654 62.300 0.248 0.000 1.036 274 V CB -0.810 31.169 31.823 0.260 0.000 0.654 274 V HN 0.527 nan 8.190 nan 0.000 0.451 275 R N -0.478 120.084 120.500 0.105 0.000 2.083 275 R HA -0.179 4.175 4.340 0.024 0.000 0.237 275 R C 2.436 178.754 176.300 0.030 0.000 1.137 275 R CA 1.407 57.548 56.100 0.069 0.000 0.951 275 R CB -0.433 29.894 30.300 0.046 0.000 0.851 275 R HN 0.518 nan 8.270 nan 0.000 0.434 276 Q N 0.664 120.467 119.800 0.004 0.000 2.077 276 Q HA -0.179 4.176 4.340 0.024 0.000 0.206 276 Q C 2.258 178.220 176.000 -0.064 0.000 0.989 276 Q CA 1.597 57.385 55.803 -0.024 0.000 0.853 276 Q CB -0.313 28.406 28.738 -0.031 0.000 0.907 276 Q HN 0.438 nan 8.270 nan 0.000 0.418 277 I N 0.189 120.680 120.570 -0.132 0.000 2.179 277 I HA -0.271 3.913 4.170 0.024 0.000 0.242 277 I C 2.518 178.514 176.117 -0.202 0.000 1.088 277 I CA 1.100 62.220 61.300 -0.300 0.000 1.357 277 I CB -0.280 37.262 38.000 -0.763 0.000 1.051 277 I HN 0.135 nan 8.210 nan 0.000 0.409 278 R N 0.270 120.743 120.500 -0.045 0.000 2.152 278 R HA -0.140 4.214 4.340 0.024 0.000 0.232 278 R C 1.938 178.255 176.300 0.029 0.000 1.117 278 R CA 1.095 57.236 56.100 0.068 0.000 0.981 278 R CB -0.278 30.113 30.300 0.152 0.000 0.870 278 R HN 0.234 nan 8.270 nan 0.000 0.451 279 L N 0.017 121.245 121.223 0.007 0.000 2.610 279 L HA -0.020 4.335 4.340 0.024 0.000 0.232 279 L C 1.316 178.185 176.870 -0.003 0.000 1.149 279 L CA 1.247 56.091 54.840 0.007 0.000 0.872 279 L CB 0.024 42.087 42.059 0.007 0.000 0.992 279 L HN -0.127 nan 8.230 nan 0.000 0.447 280 R N -1.118 119.372 120.500 -0.017 0.000 2.359 280 R HA 0.221 4.576 4.340 0.024 0.000 0.231 280 R C 0.228 176.525 176.300 -0.006 0.000 0.913 280 R CA 0.102 56.194 56.100 -0.014 0.000 1.075 280 R CB 0.127 30.413 30.300 -0.022 0.000 1.087 280 R HN 0.062 nan 8.270 nan 0.000 0.515 281 R N 0.000 120.503 120.500 0.006 0.000 2.786 281 R HA 0.000 4.354 4.340 0.024 0.000 0.208 281 R CA 0.000 56.117 56.100 0.027 0.000 0.921 281 R CB 0.000 30.332 30.300 0.054 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535