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 1cge_1_A DATA FIRST_RESID 102 DATA SEQUENCE LTEGNPRWEQ THLRYRIENY TPDLPRADVD HAIEKAFQLW SNVTPLTFTK DATA SEQUENCE VSEGQADIMI SFVRGDHRDN SPFDGPGGNL AHAFQPGPGI GGDAHFDEDE DATA SEQUENCE RWTNNFREYN LHRVAAHELG HSLGLSHSTD IGALMYPSYT FSGDVQLAQD DATA SEQUENCE DIDGIQAIYG RS 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 102 L HA 0.000 nan 4.340 nan 0.000 0.249 102 L C 0.000 176.860 176.870 -0.017 0.000 1.165 102 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 102 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 103 T N 3.935 118.478 114.554 -0.018 0.000 2.824 103 T HA 0.341 nan 4.350 nan 0.000 0.282 103 T C -1.057 173.628 174.700 -0.025 0.000 0.993 103 T CA -0.189 61.899 62.100 -0.021 0.000 0.967 103 T CB 1.237 70.093 68.868 -0.019 0.000 0.960 103 T HN 0.083 8.313 8.240 -0.018 0.000 0.441 104 E N 3.444 123.626 120.200 -0.029 0.000 2.183 104 E HA 0.382 nan 4.350 nan 0.000 0.271 104 E C -0.504 176.071 176.600 -0.041 0.000 0.919 104 E CA -0.276 56.103 56.400 -0.035 0.000 0.781 104 E CB 0.804 30.481 29.700 -0.037 0.000 1.140 104 E HN 0.176 8.519 8.360 -0.028 0.000 0.402 105 G N 0.977 109.749 108.800 -0.046 0.000 2.580 105 G HA2 -0.032 nan 3.960 nan 0.000 0.278 105 G HA3 -0.032 nan 3.960 nan 0.000 0.278 105 G C -1.046 173.814 174.900 -0.067 0.000 1.212 105 G CA -0.166 44.901 45.100 -0.055 0.000 0.939 105 G HN 0.402 8.666 8.290 -0.044 0.000 0.513 106 N N -0.299 118.354 118.700 -0.078 0.000 2.473 106 N HA 0.089 nan 4.740 nan 0.000 0.291 106 N C -2.498 172.943 175.510 -0.115 0.000 1.083 106 N CA -1.334 51.661 53.050 -0.092 0.000 0.951 106 N CB 0.883 39.317 38.487 -0.089 0.000 1.164 106 N HN -0.068 8.265 8.380 -0.079 0.000 0.480 107 P HA -0.070 nan 4.420 nan 0.000 0.260 107 P C -1.771 175.402 177.300 -0.212 0.000 1.172 107 P CA 0.519 63.511 63.100 -0.179 0.000 0.760 107 P CB 0.713 32.295 31.700 -0.196 0.000 0.773 108 R N 1.565 121.936 120.500 -0.216 0.000 2.836 108 R HA 0.473 nan 4.340 nan 0.000 0.269 108 R C -1.347 174.874 176.300 -0.133 0.000 1.010 108 R CA -1.604 54.399 56.100 -0.161 0.000 0.930 108 R CB 2.538 32.771 30.300 -0.112 0.000 1.218 108 R HN -0.055 8.097 8.270 -0.196 0.000 0.473 109 W N 1.303 122.718 121.300 0.193 0.000 2.351 109 W HA 0.002 nan 4.660 nan 0.000 0.311 109 W C 0.389 177.009 176.519 0.169 0.000 1.168 109 W CA -0.668 56.780 57.345 0.172 0.000 1.200 109 W CB 0.477 30.053 29.460 0.194 0.000 1.221 109 W HN -0.126 8.322 8.180 0.446 0.000 0.519 110 E N 2.505 122.913 120.200 0.347 0.000 2.158 110 E HA -0.171 nan 4.350 nan 0.000 0.191 110 E C 0.178 176.904 176.600 0.209 0.000 0.982 110 E CA 1.396 57.928 56.400 0.220 0.000 0.823 110 E CB 0.120 29.905 29.700 0.142 0.000 0.766 110 E HN 0.293 8.864 8.360 0.352 0.000 0.468 111 Q N -0.748 119.176 119.800 0.208 0.000 2.260 111 Q HA 0.103 nan 4.340 nan 0.000 0.242 111 Q C 0.046 176.098 176.000 0.086 0.000 0.932 111 Q CA -0.164 55.707 55.803 0.113 0.000 0.891 111 Q CB 0.792 29.559 28.738 0.048 0.000 1.222 111 Q HN -0.293 8.134 8.270 0.262 0.000 0.453 112 T N -6.493 108.078 114.554 0.029 0.000 3.086 112 T HA 0.072 nan 4.350 nan 0.000 0.250 112 T C -0.422 174.192 174.700 -0.143 0.000 1.074 112 T CA 0.218 62.283 62.100 -0.057 0.000 0.988 112 T CB 0.429 69.286 68.868 -0.019 0.000 0.988 112 T HN 0.274 8.539 8.240 0.041 0.000 0.530 113 H N 1.488 120.429 119.070 -0.215 0.000 2.638 113 H HA 0.623 nan 4.556 nan 0.000 0.317 113 H C -1.561 173.606 175.328 -0.268 0.000 1.006 113 H CA -1.750 54.138 56.048 -0.266 0.000 1.222 113 H CB 1.308 30.965 29.762 -0.174 0.000 1.419 113 H HN -0.546 7.672 8.280 -0.014 0.053 0.489 114 L N 6.133 127.002 121.223 -0.591 0.000 2.322 114 L HA 0.434 nan 4.340 nan 0.000 0.269 114 L C -1.428 175.175 176.870 -0.445 0.000 1.012 114 L CA -1.613 52.906 54.840 -0.534 0.000 0.815 114 L CB 2.666 44.478 42.059 -0.412 0.000 1.295 114 L HN 0.931 8.853 8.230 -0.514 0.000 0.438 115 R N -0.769 119.520 120.500 -0.351 0.000 2.589 115 R HA 0.809 nan 4.340 nan 0.000 0.293 115 R C -1.507 174.745 176.300 -0.081 0.000 0.963 115 R CA -1.064 54.895 56.100 -0.235 0.000 0.905 115 R CB 2.858 33.016 30.300 -0.237 0.000 1.144 115 R HN 0.548 8.941 8.270 -0.377 -0.350 0.459 116 Y N 0.332 120.525 120.300 -0.177 0.000 2.576 116 Y HA 0.949 nan 4.550 nan 0.000 0.346 116 Y C -3.054 172.814 175.900 -0.053 0.000 1.018 116 Y CA -2.961 55.071 58.100 -0.114 0.000 1.050 116 Y CB 3.880 42.218 38.460 -0.202 0.000 1.280 116 Y HN 0.808 8.876 8.280 -0.354 0.000 0.474 117 R N 0.282 120.897 120.500 0.192 0.000 2.548 117 R HA 0.419 nan 4.340 nan 0.000 0.280 117 R C -2.213 174.207 176.300 0.200 0.000 1.061 117 R CA -0.956 55.207 56.100 0.105 0.000 0.915 117 R CB 4.430 34.754 30.300 0.041 0.000 1.210 117 R HN 0.581 9.029 8.270 0.296 0.000 0.442 118 I N 7.113 127.782 120.570 0.165 0.000 2.291 118 I HA 0.035 nan 4.170 nan 0.000 0.292 118 I C -0.241 175.884 176.117 0.013 0.000 1.064 118 I CA 0.273 61.605 61.300 0.054 0.000 1.269 118 I CB -0.706 37.230 38.000 -0.107 0.000 1.418 118 I HN 0.698 8.999 8.210 0.153 0.000 0.485 119 E N 6.681 126.913 120.200 0.055 0.000 2.110 119 E HA -0.348 nan 4.350 nan 0.000 0.193 119 E C -0.157 176.498 176.600 0.092 0.000 0.988 119 E CA 2.682 59.130 56.400 0.080 0.000 0.804 119 E CB 0.464 30.220 29.700 0.093 0.000 0.745 119 E HN 0.570 8.976 8.360 0.077 0.000 0.458 120 N N -5.302 113.436 118.700 0.063 0.000 2.825 120 N HA 0.040 nan 4.740 nan 0.000 0.253 120 N C -1.947 173.571 175.510 0.013 0.000 1.426 120 N CA -0.608 52.522 53.050 0.132 0.000 0.851 120 N CB 1.639 40.224 38.487 0.164 0.000 1.470 120 N HN -0.838 7.559 8.380 0.028 0.000 0.517 121 Y N -4.848 115.479 120.300 0.046 0.000 2.468 121 Y HA 0.113 nan 4.550 nan 0.000 0.342 121 Y C -0.130 175.525 175.900 -0.408 0.000 1.021 121 Y CA -0.663 57.321 58.100 -0.194 0.000 1.079 121 Y CB 2.057 40.440 38.460 -0.129 0.000 1.226 121 Y HN 0.049 8.510 8.280 0.302 0.000 0.460 122 T N 3.787 117.847 114.554 -0.824 0.000 2.884 122 T HA 0.339 nan 4.350 nan 0.000 0.298 122 T C -0.278 174.292 174.700 -0.216 0.000 0.998 122 T CA -3.459 58.293 62.100 -0.580 0.000 1.124 122 T CB 0.009 68.400 68.868 -0.794 0.000 0.931 122 T HN 0.272 7.672 8.240 -1.401 0.000 0.531 123 P HA 0.012 nan 4.420 nan 0.000 0.230 123 P C -0.768 176.514 177.300 -0.030 0.000 1.158 123 P CA 1.451 64.527 63.100 -0.039 0.000 0.769 123 P CB 0.167 31.860 31.700 -0.012 0.000 0.807 124 D N -2.472 117.915 120.400 -0.022 0.000 2.144 124 D HA -0.182 nan 4.640 nan 0.000 0.199 124 D C -0.199 176.104 176.300 0.005 0.000 0.984 124 D CA 2.237 56.244 54.000 0.011 0.000 0.834 124 D CB 0.249 41.096 40.800 0.079 0.000 0.955 124 D HN -0.342 7.948 8.370 -0.033 0.061 0.465 125 L N -1.878 119.335 121.223 -0.016 0.000 2.333 125 L HA 0.438 nan 4.340 nan 0.000 0.263 125 L C -2.146 174.711 176.870 -0.023 0.000 1.014 125 L CA -2.952 51.884 54.840 -0.007 0.000 0.820 125 L CB 1.405 43.469 42.059 0.008 0.000 1.352 125 L HN -0.793 7.384 8.230 -0.051 0.023 0.421 126 P HA 0.328 nan 4.420 nan 0.000 0.274 126 P C -0.327 176.947 177.300 -0.044 0.000 1.237 126 P CA -0.927 62.150 63.100 -0.039 0.000 0.793 126 P CB 0.952 32.634 31.700 -0.030 0.000 0.977 127 R N 2.128 122.562 120.500 -0.110 0.000 2.152 127 R HA -0.362 nan 4.340 nan 0.000 0.232 127 R C 1.810 178.080 176.300 -0.050 0.000 1.117 127 R CA 3.295 59.286 56.100 -0.182 0.000 0.981 127 R CB -0.210 29.807 30.300 -0.472 0.000 0.870 127 R HN 0.595 8.787 8.270 -0.130 0.000 0.451 128 A N -2.544 120.256 122.820 -0.033 0.000 1.902 128 A HA -0.174 nan 4.320 nan 0.000 0.217 128 A C 2.200 179.824 177.584 0.065 0.000 1.181 128 A CA 2.883 54.927 52.037 0.011 0.000 0.623 128 A CB -1.026 17.964 19.000 -0.017 0.000 0.818 128 A HN 0.387 8.480 8.150 -0.055 0.024 0.443 129 D N -1.136 119.298 120.400 0.056 0.000 2.117 129 D HA -0.190 nan 4.640 nan 0.000 0.198 129 D C 2.396 178.770 176.300 0.124 0.000 0.982 129 D CA 2.939 56.992 54.000 0.088 0.000 0.828 129 D CB -0.254 40.580 40.800 0.056 0.000 0.967 129 D HN -0.596 7.789 8.370 0.026 0.000 0.464 130 V N 0.712 120.700 119.914 0.123 0.000 2.261 130 V HA -0.464 nan 4.120 nan 0.000 0.246 130 V C 1.908 178.120 176.094 0.197 0.000 1.047 130 V CA 4.515 66.903 62.300 0.148 0.000 1.015 130 V CB -0.690 31.269 31.823 0.227 0.000 0.642 130 V HN -0.650 7.602 8.190 0.103 0.000 0.446 131 D N -1.233 119.330 120.400 0.272 0.000 2.133 131 D HA -0.361 nan 4.640 nan 0.000 0.195 131 D C 2.103 178.533 176.300 0.217 0.000 0.997 131 D CA 3.838 58.002 54.000 0.273 0.000 0.840 131 D CB -0.519 40.432 40.800 0.251 0.000 0.947 131 D HN -0.211 8.329 8.370 0.283 0.000 0.452 132 H N 0.374 119.494 119.070 0.084 0.000 2.389 132 H HA -0.240 nan 4.556 nan 0.000 0.299 132 H C 1.929 177.247 175.328 -0.018 0.000 1.081 132 H CA 3.217 59.285 56.048 0.033 0.000 1.345 132 H CB 0.645 30.411 29.762 0.006 0.000 1.393 132 H HN -0.510 7.918 8.280 0.262 0.009 0.520 133 A N 0.175 122.980 122.820 -0.026 0.000 1.898 133 A HA -0.278 nan 4.320 nan 0.000 0.216 133 A C 2.237 179.799 177.584 -0.038 0.000 1.181 133 A CA 3.146 55.126 52.037 -0.096 0.000 0.620 133 A CB -0.557 18.457 19.000 0.023 0.000 0.819 133 A HN 0.107 8.225 8.150 0.097 0.090 0.442 134 I N -2.012 118.566 120.570 0.013 0.000 2.202 134 I HA -0.487 nan 4.170 nan 0.000 0.242 134 I C 1.850 178.030 176.117 0.105 0.000 1.091 134 I CA 2.611 63.930 61.300 0.031 0.000 1.368 134 I CB -1.256 36.797 38.000 0.089 0.000 1.058 134 I HN 0.092 8.329 8.210 0.046 0.000 0.410 135 E N 0.469 120.751 120.200 0.137 0.000 2.085 135 E HA -0.462 nan 4.350 nan 0.000 0.194 135 E C 2.389 179.039 176.600 0.084 0.000 0.994 135 E CA 3.672 60.180 56.400 0.181 0.000 0.801 135 E CB -0.211 29.587 29.700 0.164 0.000 0.743 135 E HN 0.135 8.572 8.360 0.129 0.000 0.453 136 K N -1.885 118.439 120.400 -0.127 0.000 2.148 136 K HA -0.235 nan 4.320 nan 0.000 0.204 136 K C 1.960 178.582 176.600 0.037 0.000 1.050 136 K CA 2.346 58.510 56.287 -0.205 0.000 0.942 136 K CB -0.458 31.640 32.500 -0.671 0.000 0.724 136 K HN -0.257 7.854 8.250 -0.232 0.000 0.446 137 A N -0.918 121.974 122.820 0.120 0.000 1.898 137 A HA -0.139 nan 4.320 nan 0.000 0.216 137 A C 2.288 179.871 177.584 -0.001 0.000 1.181 137 A CA 2.772 54.873 52.037 0.107 0.000 0.620 137 A CB -0.812 18.178 19.000 -0.018 0.000 0.819 137 A HN -0.756 7.290 8.150 0.051 0.134 0.442 138 F N -1.944 117.982 119.950 -0.041 0.000 2.186 138 F HA -0.368 nan 4.527 nan 0.000 0.299 138 F C 1.762 177.633 175.800 0.118 0.000 1.090 138 F CA 4.205 62.126 58.000 -0.133 0.000 1.307 138 F CB -0.188 38.553 39.000 -0.431 0.000 1.019 138 F HN -0.492 7.848 8.300 0.067 0.000 0.489 139 Q N -0.374 119.589 119.800 0.273 0.000 2.181 139 Q HA -0.349 nan 4.340 nan 0.000 0.205 139 Q C 2.480 178.549 176.000 0.115 0.000 0.980 139 Q CA 3.510 59.435 55.803 0.204 0.000 0.862 139 Q CB -0.239 28.570 28.738 0.118 0.000 0.905 139 Q HN -0.310 8.088 8.270 0.231 0.010 0.429 140 L N -2.792 118.427 121.223 -0.008 0.000 2.046 140 L HA -0.308 nan 4.340 nan 0.000 0.208 140 L C 1.569 178.294 176.870 -0.242 0.000 1.077 140 L CA 2.650 57.360 54.840 -0.216 0.000 0.747 140 L CB -0.518 41.261 42.059 -0.466 0.000 0.896 140 L HN -0.805 7.309 8.230 0.009 0.122 0.432 141 W N -4.492 116.876 121.300 0.113 0.000 2.443 141 W HA -0.194 nan 4.660 nan 0.000 0.296 141 W C 2.430 179.078 176.519 0.215 0.000 1.202 141 W CA 1.959 59.397 57.345 0.155 0.000 1.312 141 W CB 0.093 29.647 29.460 0.157 0.000 1.120 141 W HN -0.956 7.257 8.180 0.055 0.000 0.536 142 S N -0.594 115.410 115.700 0.507 0.000 2.447 142 S HA -0.324 nan 4.470 nan 0.000 0.233 142 S C 2.479 177.187 174.600 0.179 0.000 1.006 142 S CA 3.085 61.480 58.200 0.324 0.000 0.957 142 S CB -0.820 62.578 63.200 0.330 0.000 0.773 142 S HN 0.240 8.899 8.310 0.582 0.000 0.507 143 N N 1.495 120.285 118.700 0.150 0.000 2.289 143 N HA -0.137 nan 4.740 nan 0.000 0.184 143 N C 1.163 176.719 175.510 0.077 0.000 1.016 143 N CA 2.359 55.459 53.050 0.083 0.000 0.872 143 N CB 0.309 38.820 38.487 0.039 0.000 0.973 143 N HN -0.344 8.098 8.380 0.165 0.037 0.433 144 V N -11.030 108.949 119.914 0.108 0.000 3.427 144 V HA 0.451 nan 4.120 nan 0.000 0.305 144 V C -0.781 175.396 176.094 0.139 0.000 1.412 144 V CA -1.584 60.781 62.300 0.108 0.000 1.086 144 V CB -0.635 31.248 31.823 0.100 0.000 0.964 144 V HN -0.678 7.569 8.190 0.147 0.031 0.439 145 T N -2.830 111.810 114.554 0.144 0.000 2.778 145 T HA 0.583 nan 4.350 nan 0.000 0.293 145 T C -2.050 172.692 174.700 0.071 0.000 1.144 145 T CA -1.978 60.204 62.100 0.138 0.000 1.010 145 T CB 1.273 70.248 68.868 0.179 0.000 1.325 145 T HN -0.688 7.529 8.240 0.139 0.107 0.515 146 P HA 0.269 nan 4.420 nan 0.000 0.257 146 P C -1.503 175.749 177.300 -0.080 0.000 1.325 146 P CA -0.350 62.752 63.100 0.003 0.000 0.850 146 P CB -0.101 31.619 31.700 0.033 0.000 1.324 147 L N 0.702 121.837 121.223 -0.147 0.000 2.410 147 L HA 0.005 nan 4.340 nan 0.000 0.273 147 L C 0.255 176.837 176.870 -0.480 0.000 1.152 147 L CA 0.385 55.000 54.840 -0.374 0.000 0.855 147 L CB 0.126 41.920 42.059 -0.441 0.000 1.129 147 L HN -0.770 7.314 8.230 -0.077 0.100 0.463 148 T N 1.141 115.341 114.554 -0.590 0.000 2.893 148 T HA 0.419 nan 4.350 nan 0.000 0.291 148 T C -1.768 172.593 174.700 -0.564 0.000 1.028 148 T CA -1.869 59.971 62.100 -0.435 0.000 0.995 148 T CB 2.823 71.571 68.868 -0.199 0.000 1.051 148 T HN 0.575 8.509 8.240 -0.511 0.000 0.470 149 F N 0.041 120.062 119.950 0.118 0.000 2.518 149 F HA 0.591 nan 4.527 nan 0.000 0.323 149 F C -0.480 175.350 175.800 0.050 0.000 1.129 149 F CA -1.648 56.360 58.000 0.014 0.000 0.920 149 F CB 2.644 41.533 39.000 -0.186 0.000 1.160 149 F HN 0.146 8.472 8.300 0.044 0.000 0.440 150 T N 5.915 120.559 114.554 0.150 0.000 2.794 150 T HA 0.303 nan 4.350 nan 0.000 0.280 150 T C -1.534 172.965 174.700 -0.336 0.000 0.987 150 T CA -0.757 61.353 62.100 0.017 0.000 0.993 150 T CB 1.787 70.732 68.868 0.128 0.000 0.939 150 T HN 0.719 8.972 8.240 0.021 0.000 0.449 151 K N 6.692 126.802 120.400 -0.484 0.000 2.248 151 K HA 0.497 nan 4.320 nan 0.000 0.281 151 K C -0.811 175.540 176.600 -0.414 0.000 1.054 151 K CA -0.654 55.106 56.287 -0.878 0.000 0.903 151 K CB 0.930 33.015 32.500 -0.691 0.000 1.077 151 K HN 0.229 8.324 8.250 -0.257 0.000 0.474 152 V N 2.861 122.556 119.914 -0.365 0.000 2.483 152 V HA 0.365 nan 4.120 nan 0.000 0.295 152 V C -0.939 175.088 176.094 -0.112 0.000 1.035 152 V CA -1.869 60.326 62.300 -0.176 0.000 0.896 152 V CB 1.292 33.037 31.823 -0.129 0.000 0.986 152 V HN 0.611 8.513 8.190 -0.480 0.000 0.447 153 S N 4.015 119.682 115.700 -0.055 0.000 2.562 153 S HA 0.016 nan 4.470 nan 0.000 0.221 153 S C -1.039 173.569 174.600 0.013 0.000 0.975 153 S CA 2.055 60.252 58.200 -0.004 0.000 0.918 153 S CB 0.749 63.954 63.200 0.008 0.000 0.772 153 S HN 0.542 8.820 8.310 -0.053 0.000 0.531 154 E N -4.408 115.790 120.200 -0.003 0.000 2.403 154 E HA 0.075 nan 4.350 nan 0.000 0.280 154 E C -1.549 175.050 176.600 -0.002 0.000 1.101 154 E CA -0.591 55.815 56.400 0.009 0.000 0.856 154 E CB 1.472 31.181 29.700 0.016 0.000 1.303 154 E HN -0.754 7.545 8.360 -0.022 0.047 0.441 155 G N -0.990 107.813 108.800 0.006 0.000 2.587 155 G HA2 -0.220 nan 3.960 nan 0.000 0.212 155 G HA3 -0.220 nan 3.960 nan 0.000 0.212 155 G C -0.810 174.090 174.900 0.000 0.000 1.327 155 G CA -0.442 44.659 45.100 0.001 0.000 0.898 155 G HN -0.063 8.236 8.290 0.015 0.000 0.551 156 Q N -0.588 119.210 119.800 -0.005 0.000 2.395 156 Q HA 0.156 nan 4.340 nan 0.000 0.271 156 Q C -1.340 174.648 176.000 -0.021 0.000 1.026 156 Q CA 0.328 56.128 55.803 -0.005 0.000 0.900 156 Q CB 0.677 29.411 28.738 -0.007 0.000 1.266 156 Q HN 0.282 8.548 8.270 -0.007 0.000 0.430 157 A N 1.536 124.351 122.820 -0.008 0.000 2.577 157 A HA 0.419 nan 4.320 nan 0.000 0.297 157 A C -1.545 176.042 177.584 0.006 0.000 1.060 157 A CA -0.143 51.882 52.037 -0.021 0.000 0.697 157 A CB 2.679 21.681 19.000 0.004 0.000 1.281 157 A HN 0.015 8.173 8.150 0.012 0.000 0.402 158 D N 0.637 121.007 120.400 -0.050 0.000 2.120 158 D HA -0.094 nan 4.640 nan 0.000 0.202 158 D C 0.710 177.077 176.300 0.112 0.000 0.972 158 D CA 2.969 56.942 54.000 -0.046 0.000 0.837 158 D CB 1.157 41.680 40.800 -0.462 0.000 0.989 158 D HN 0.183 8.388 8.370 -0.110 0.099 0.469 159 I N 1.496 122.130 120.570 0.107 0.000 2.330 159 I HA 0.052 nan 4.170 nan 0.000 0.286 159 I C -1.840 174.407 176.117 0.216 0.000 1.025 159 I CA -0.530 60.898 61.300 0.213 0.000 1.197 159 I CB 0.632 38.790 38.000 0.263 0.000 1.358 159 I HN -0.258 7.980 8.210 0.047 0.000 0.467 160 M N 7.214 126.929 119.600 0.193 0.000 2.113 160 M HA 0.545 nan 4.480 nan 0.000 0.352 160 M C -1.233 175.183 176.300 0.192 0.000 1.170 160 M CA -1.785 53.624 55.300 0.181 0.000 1.053 160 M CB 0.448 33.144 32.600 0.160 0.000 1.601 160 M HN 0.096 8.805 8.290 0.192 -0.304 0.459 161 I N 5.998 126.676 120.570 0.181 0.000 2.378 161 I HA 0.579 nan 4.170 nan 0.000 0.291 161 I C -1.587 174.581 176.117 0.084 0.000 0.992 161 I CA -0.825 60.560 61.300 0.141 0.000 1.154 161 I CB 1.065 39.156 38.000 0.152 0.000 1.315 161 I HN 1.062 9.382 8.210 0.183 0.000 0.448 162 S N 4.934 120.660 115.700 0.043 0.000 2.556 162 S HA 0.352 nan 4.470 nan 0.000 0.271 162 S C -1.617 172.887 174.600 -0.160 0.000 1.135 162 S CA -1.585 56.621 58.200 0.010 0.000 0.858 162 S CB 2.860 66.093 63.200 0.055 0.000 1.114 162 S HN 0.413 8.771 8.310 0.080 0.000 0.468 163 F N 1.875 121.849 119.950 0.041 0.000 2.388 163 F HA 0.616 nan 4.527 nan 0.000 0.358 163 F C -0.710 175.096 175.800 0.010 0.000 1.122 163 F CA -0.641 57.383 58.000 0.040 0.000 1.056 163 F CB 0.868 39.869 39.000 0.001 0.000 1.155 163 F HN 0.064 8.732 8.300 0.379 -0.141 0.461 164 V N -0.540 119.425 119.914 0.085 0.000 3.156 164 V HA 0.718 nan 4.120 nan 0.000 0.311 164 V C -2.736 173.410 176.094 0.086 0.000 1.208 164 V CA -3.168 59.139 62.300 0.013 0.000 1.063 164 V CB 4.249 35.908 31.823 -0.273 0.000 1.098 164 V HN 0.936 9.160 8.190 0.056 0.000 0.452 165 R N -0.914 119.669 120.500 0.138 0.000 2.707 165 R HA 0.319 nan 4.340 nan 0.000 0.272 165 R C 0.243 176.718 176.300 0.293 0.000 1.011 165 R CA -0.940 55.294 56.100 0.224 0.000 0.893 165 R CB 2.957 33.339 30.300 0.136 0.000 1.233 165 R HN 0.187 8.527 8.270 0.117 0.000 0.464 166 G N 0.475 109.479 108.800 0.340 0.000 2.581 166 G HA2 -0.496 nan 3.960 nan 0.000 0.291 166 G HA3 -0.496 nan 3.960 nan 0.000 0.291 166 G C -1.448 173.649 174.900 0.328 0.000 1.277 166 G CA 0.330 45.596 45.100 0.278 0.000 0.959 166 G HN 0.410 8.918 8.290 0.363 0.000 0.554 167 D N 3.628 124.142 120.400 0.190 0.000 2.358 167 D HA -0.054 nan 4.640 nan 0.000 0.258 167 D C -0.271 176.117 176.300 0.146 0.000 1.223 167 D CA 0.720 54.783 54.000 0.105 0.000 0.886 167 D CB -0.119 40.701 40.800 0.033 0.000 1.120 167 D HN 0.084 8.540 8.370 0.142 0.000 0.482 168 H N 1.439 120.519 119.070 0.017 0.000 2.502 168 H HA 0.213 nan 4.556 nan 0.000 0.268 168 H C -0.232 175.093 175.328 -0.004 0.000 1.177 168 H CA -1.044 55.006 56.048 0.003 0.000 0.961 168 H CB -1.323 28.423 29.762 -0.026 0.000 1.737 168 H HN 0.251 8.303 8.280 -0.380 0.000 0.569 169 R N -1.231 119.217 120.500 -0.087 0.000 3.862 169 R HA -0.443 nan 4.340 nan 0.000 0.470 169 R C -1.413 174.814 176.300 -0.122 0.000 0.879 169 R CA 1.684 57.737 56.100 -0.077 0.000 1.508 169 R CB -2.537 27.753 30.300 -0.017 0.000 2.170 169 R HN -0.065 8.361 8.270 -0.079 -0.203 0.496 170 D N -2.044 118.225 120.400 -0.218 0.000 2.506 170 D HA 0.042 nan 4.640 nan 0.000 0.272 170 D C -0.442 175.745 176.300 -0.189 0.000 1.214 170 D CA -1.923 51.986 54.000 -0.152 0.000 1.067 170 D CB 0.847 41.651 40.800 0.006 0.000 1.117 170 D HN -0.206 7.836 8.370 -0.404 0.085 0.578 171 N N -2.746 115.877 118.700 -0.128 0.000 2.295 171 N HA 0.051 nan 4.740 nan 0.000 0.221 171 N C -0.773 174.645 175.510 -0.154 0.000 1.129 171 N CA 0.529 53.502 53.050 -0.128 0.000 0.836 171 N CB 0.459 38.891 38.487 -0.091 0.000 1.040 171 N HN 0.050 8.383 8.380 -0.078 0.000 0.494 172 S N -0.174 115.389 115.700 -0.227 0.000 2.216 172 S HA 0.371 nan 4.470 nan 0.000 0.156 172 S C -2.583 171.878 174.600 -0.233 0.000 1.665 172 S CA -2.125 55.917 58.200 -0.263 0.000 1.262 172 S CB 0.599 63.500 63.200 -0.498 0.000 1.207 172 S HN -0.265 8.154 8.310 -0.266 -0.268 0.427 173 P HA 0.118 nan 4.420 nan 0.000 0.272 173 P C -1.478 175.848 177.300 0.043 0.000 1.223 173 P CA -0.111 62.950 63.100 -0.065 0.000 0.784 173 P CB 0.458 32.151 31.700 -0.013 0.000 0.923 174 F N 0.439 120.574 119.950 0.307 0.000 2.390 174 F HA -0.051 nan 4.527 nan 0.000 0.307 174 F C 0.680 176.548 175.800 0.113 0.000 1.227 174 F CA 0.103 58.218 58.000 0.191 0.000 1.179 174 F CB 0.739 39.820 39.000 0.134 0.000 1.280 174 F HN -0.132 8.283 8.300 0.363 0.102 0.548 175 D N -2.357 118.242 120.400 0.333 0.000 2.571 175 D HA 0.051 nan 4.640 nan 0.000 0.239 175 D C 0.355 176.716 176.300 0.101 0.000 1.267 175 D CA -0.783 53.319 54.000 0.170 0.000 0.823 175 D CB 0.008 40.888 40.800 0.133 0.000 1.056 175 D HN 0.346 8.956 8.370 0.400 0.000 0.494 176 G N 0.126 108.982 108.800 0.094 0.000 2.642 176 G HA2 -0.339 nan 3.960 nan 0.000 0.231 176 G HA3 -0.339 nan 3.960 nan 0.000 0.231 176 G C -2.658 172.232 174.900 -0.016 0.000 1.338 176 G CA -0.719 44.403 45.100 0.036 0.000 0.883 176 G HN -0.163 8.212 8.290 0.141 0.000 0.570 177 P HA -0.196 nan 4.420 nan 0.000 0.266 177 P C -0.806 176.466 177.300 -0.047 0.000 1.195 177 P CA 0.363 63.428 63.100 -0.057 0.000 0.768 177 P CB 0.121 31.797 31.700 -0.040 0.000 0.838 178 G N 5.271 114.029 108.800 -0.070 0.000 2.750 178 G HA2 -0.327 nan 3.960 nan 0.000 0.228 178 G HA3 -0.327 nan 3.960 nan 0.000 0.228 178 G C -0.782 174.067 174.900 -0.086 0.000 1.367 178 G CA -0.254 44.811 45.100 -0.059 0.000 0.871 178 G HN 0.184 8.777 8.290 -0.098 -0.361 0.560 179 G N 0.859 109.625 108.800 -0.057 0.000 2.556 179 G HA2 -0.484 nan 3.960 nan 0.000 0.283 179 G HA3 -0.484 nan 3.960 nan 0.000 0.283 179 G C -0.319 174.546 174.900 -0.058 0.000 1.177 179 G CA 0.163 45.246 45.100 -0.029 0.000 0.978 179 G HN 0.178 8.446 8.290 -0.036 0.000 0.554 180 N N 4.390 123.101 118.700 0.019 0.000 2.475 180 N HA -0.013 nan 4.740 nan 0.000 0.267 180 N C 0.400 175.883 175.510 -0.046 0.000 1.169 180 N CA 0.345 53.435 53.050 0.067 0.000 0.947 180 N CB -0.043 38.602 38.487 0.264 0.000 1.061 180 N HN -0.009 8.724 8.380 0.065 -0.315 0.466 181 L N 0.678 121.831 121.223 -0.116 0.000 2.357 181 L HA 0.072 nan 4.340 nan 0.000 0.211 181 L C -0.916 175.927 176.870 -0.045 0.000 1.075 181 L CA 1.213 55.940 54.840 -0.188 0.000 0.830 181 L CB 0.712 42.619 42.059 -0.254 0.000 0.996 181 L HN 0.226 8.415 8.230 -0.069 0.000 0.467 182 A N -5.851 116.987 122.820 0.029 0.000 2.564 182 A HA 0.425 nan 4.320 nan 0.000 0.291 182 A C -2.165 175.467 177.584 0.080 0.000 1.102 182 A CA -0.326 51.688 52.037 -0.038 0.000 0.660 182 A CB 2.249 21.140 19.000 -0.182 0.000 1.283 182 A HN -0.897 7.298 8.150 0.075 0.000 0.430 183 H N -5.828 113.239 119.070 -0.005 0.000 3.094 183 H HA 0.545 nan 4.556 nan 0.000 0.346 183 H C -2.804 172.255 175.328 -0.449 0.000 1.238 183 H CA -0.577 55.355 56.048 -0.194 0.000 1.209 183 H CB 2.635 32.255 29.762 -0.235 0.000 1.911 183 H HN 0.652 8.717 8.280 -0.358 0.000 0.540 184 A N -0.102 122.515 122.820 -0.338 0.000 2.498 184 A HA 0.725 nan 4.320 nan 0.000 0.298 184 A C -2.161 175.044 177.584 -0.631 0.000 1.075 184 A CA -1.213 50.572 52.037 -0.421 0.000 0.714 184 A CB 3.407 22.317 19.000 -0.149 0.000 1.299 184 A HN 0.051 8.012 8.150 -0.315 0.000 0.407 185 F N -1.337 118.519 119.950 -0.155 0.000 2.425 185 F HA 0.168 nan 4.527 nan 0.000 0.331 185 F C 0.266 175.989 175.800 -0.129 0.000 1.085 185 F CA -1.302 56.597 58.000 -0.168 0.000 1.028 185 F CB 1.895 40.797 39.000 -0.163 0.000 1.177 185 F HN 0.278 8.607 8.300 0.049 0.000 0.487 186 Q N 0.735 120.533 119.800 -0.002 0.000 2.454 186 Q HA 0.037 nan 4.340 nan 0.000 0.247 186 Q C -1.466 174.423 176.000 -0.185 0.000 1.028 186 Q CA -1.577 54.169 55.803 -0.094 0.000 0.910 186 Q CB -0.714 27.948 28.738 -0.128 0.000 1.276 186 Q HN 0.246 8.507 8.270 -0.014 0.000 0.489 187 P HA -0.239 nan 4.420 nan 0.000 0.266 187 P C -1.412 175.459 177.300 -0.715 0.000 1.186 187 P CA 1.056 63.557 63.100 -0.998 0.000 0.767 187 P CB 0.280 31.149 31.700 -1.385 0.000 0.820 188 G N -0.518 107.797 108.800 -0.808 0.000 2.368 188 G HA2 -0.094 nan 3.960 nan 0.000 0.302 188 G HA3 -0.094 nan 3.960 nan 0.000 0.302 188 G C -3.160 171.669 174.900 -0.118 0.000 1.329 188 G CA -0.636 44.257 45.100 -0.345 0.000 0.935 188 G HN -0.306 7.163 8.290 -1.369 0.000 0.590 189 P HA 0.114 nan 4.420 nan 0.000 0.276 189 P C 0.804 178.107 177.300 0.006 0.000 1.261 189 P CA 0.023 63.144 63.100 0.035 0.000 0.800 189 P CB 0.940 32.650 31.700 0.016 0.000 1.066 190 G N 1.820 110.634 108.800 0.023 0.000 2.634 190 G HA2 -0.369 nan 3.960 nan 0.000 0.318 190 G HA3 -0.369 nan 3.960 nan 0.000 0.318 190 G C 0.521 175.400 174.900 -0.035 0.000 1.207 190 G CA 1.186 46.279 45.100 -0.012 0.000 0.987 190 G HN 0.271 8.590 8.290 0.048 0.000 0.547 191 I N 0.256 120.738 120.570 -0.146 0.000 2.567 191 I HA -0.120 nan 4.170 nan 0.000 0.257 191 I C 0.634 176.623 176.117 -0.213 0.000 1.184 191 I CA 0.105 61.222 61.300 -0.304 0.000 1.451 191 I CB -0.411 37.149 38.000 -0.732 0.000 1.089 191 I HN -0.203 7.911 8.210 -0.160 0.000 0.441 192 G N -0.574 108.164 108.800 -0.103 0.000 2.178 192 G HA2 -0.336 nan 3.960 nan 0.000 0.244 192 G HA3 -0.336 nan 3.960 nan 0.000 0.244 192 G C 0.200 175.193 174.900 0.154 0.000 1.213 192 G CA 0.899 45.983 45.100 -0.027 0.000 0.912 192 G HN -0.418 7.770 8.290 -0.114 0.034 0.474 193 G N 6.192 115.116 108.800 0.206 0.000 2.234 193 G HA2 -0.418 nan 3.960 nan 0.000 0.260 193 G HA3 -0.418 nan 3.960 nan 0.000 0.260 193 G C -0.235 174.840 174.900 0.292 0.000 0.987 193 G CA -0.126 45.205 45.100 0.384 0.000 0.625 193 G HN -0.255 7.937 8.290 0.151 0.188 0.532 194 D N 2.620 123.174 120.400 0.256 0.000 2.382 194 D HA -0.028 nan 4.640 nan 0.000 0.245 194 D C -1.634 174.714 176.300 0.079 0.000 1.120 194 D CA 1.035 55.148 54.000 0.189 0.000 0.890 194 D CB 0.551 41.437 40.800 0.144 0.000 1.201 194 D HN -0.362 8.087 8.370 0.246 0.069 0.433 195 A N 1.051 123.856 122.820 -0.024 0.000 2.318 195 A HA 0.777 nan 4.320 nan 0.000 0.317 195 A C -2.037 175.396 177.584 -0.251 0.000 1.159 195 A CA -1.255 50.631 52.037 -0.252 0.000 0.799 195 A CB 2.335 21.167 19.000 -0.281 0.000 1.194 195 A HN 0.253 8.443 8.150 0.067 0.000 0.479 196 H N 3.257 122.065 119.070 -0.438 0.000 2.489 196 H HA 0.742 nan 4.556 nan 0.000 0.343 196 H C -1.384 173.559 175.328 -0.642 0.000 1.086 196 H CA -2.968 52.851 56.048 -0.382 0.000 1.198 196 H CB 3.258 32.938 29.762 -0.137 0.000 1.490 196 H HN 0.967 8.975 8.280 -0.453 0.000 0.504 197 F N 2.414 122.194 119.950 -0.283 0.000 2.458 197 F HA 0.229 nan 4.527 nan 0.000 0.336 197 F C -1.144 174.466 175.800 -0.318 0.000 1.114 197 F CA -1.696 56.046 58.000 -0.429 0.000 0.987 197 F CB 2.093 40.509 39.000 -0.972 0.000 1.130 197 F HN 0.772 8.962 8.300 -0.183 0.000 0.458 198 D N 4.268 124.422 120.400 -0.410 0.000 2.349 198 D HA -0.100 nan 4.640 nan 0.000 0.266 198 D C 1.158 177.552 176.300 0.156 0.000 1.293 198 D CA 0.299 53.922 54.000 -0.629 0.000 0.926 198 D CB 0.402 40.597 40.800 -1.009 0.000 1.090 198 D HN 0.187 8.347 8.370 -0.350 0.000 0.502 199 E N 7.431 127.744 120.200 0.189 0.000 2.265 199 E HA -0.276 nan 4.350 nan 0.000 0.196 199 E C 1.155 177.830 176.600 0.125 0.000 0.996 199 E CA 1.868 58.444 56.400 0.293 0.000 0.832 199 E CB 0.109 29.937 29.700 0.213 0.000 0.756 199 E HN 0.886 9.171 8.360 0.079 0.123 0.491 200 D N -1.263 119.147 120.400 0.016 0.000 2.348 200 D HA -0.142 nan 4.640 nan 0.000 0.216 200 D C 0.491 176.711 176.300 -0.134 0.000 0.970 200 D CA 1.529 55.505 54.000 -0.040 0.000 0.889 200 D CB 0.225 41.009 40.800 -0.026 0.000 0.912 200 D HN -0.375 8.255 8.370 -0.012 -0.268 0.524 201 E N -1.443 118.599 120.200 -0.265 0.000 2.314 201 E HA 0.087 nan 4.350 nan 0.000 0.262 201 E C -1.212 175.051 176.600 -0.563 0.000 1.093 201 E CA -1.454 54.642 56.400 -0.506 0.000 0.908 201 E CB 0.947 30.027 29.700 -1.033 0.000 1.091 201 E HN -0.561 7.529 8.360 -0.198 0.151 0.425 202 R N 1.774 121.990 120.500 -0.473 0.000 2.198 202 R HA 0.091 nan 4.340 nan 0.000 0.339 202 R C -0.605 175.458 176.300 -0.395 0.000 1.020 202 R CA -0.841 55.066 56.100 -0.322 0.000 0.864 202 R CB 0.272 30.451 30.300 -0.201 0.000 1.105 202 R HN 0.251 8.293 8.270 -0.380 0.000 0.463 203 W N 7.803 129.098 121.300 -0.009 0.000 2.351 203 W HA 0.005 nan 4.660 nan 0.000 0.311 203 W C -0.369 176.125 176.519 -0.041 0.000 1.168 203 W CA -0.401 56.937 57.345 -0.011 0.000 1.200 203 W CB 0.927 30.381 29.460 -0.009 0.000 1.221 203 W HN 0.337 8.895 8.180 0.029 -0.361 0.519 204 T N -1.644 113.017 114.554 0.180 0.000 2.773 204 T HA 0.464 nan 4.350 nan 0.000 0.278 204 T C -1.297 173.439 174.700 0.060 0.000 1.011 204 T CA -2.598 59.543 62.100 0.069 0.000 1.014 204 T CB 3.332 72.192 68.868 -0.015 0.000 1.293 204 T HN 0.621 8.889 8.240 0.223 0.105 0.554 205 N N -0.503 118.217 118.700 0.033 0.000 2.299 205 N HA 0.252 nan 4.740 nan 0.000 0.246 205 N C -1.543 173.985 175.510 0.030 0.000 1.254 205 N CA -0.943 52.132 53.050 0.041 0.000 0.879 205 N CB -0.384 38.142 38.487 0.065 0.000 1.214 205 N HN 0.267 8.665 8.380 0.030 0.000 0.510 206 N N -0.732 117.956 118.700 -0.019 0.000 3.506 206 N HA 0.155 nan 4.740 nan 0.000 0.331 206 N C -0.473 174.995 175.510 -0.070 0.000 1.631 206 N CA -0.822 52.251 53.050 0.039 0.000 0.786 206 N CB 0.358 38.947 38.487 0.171 0.000 2.023 206 N HN -0.594 7.697 8.380 -0.051 0.059 0.621 207 F N -2.871 117.175 119.950 0.161 0.000 2.451 207 F HA -0.229 nan 4.527 nan 0.000 0.299 207 F C 0.342 176.181 175.800 0.066 0.000 1.101 207 F CA 2.060 60.198 58.000 0.230 0.000 1.436 207 F CB 0.090 39.235 39.000 0.242 0.000 1.074 207 F HN 0.115 8.780 8.300 0.609 0.000 0.553 208 R N 1.025 121.601 120.500 0.128 0.000 2.522 208 R HA -0.144 nan 4.340 nan 0.000 0.284 208 R C -0.452 175.755 176.300 -0.154 0.000 1.032 208 R CA -0.316 55.779 56.100 -0.008 0.000 1.049 208 R CB 0.681 30.966 30.300 -0.026 0.000 0.956 208 R HN -0.849 7.647 8.270 0.140 -0.142 0.422 209 E N 5.520 125.547 120.200 -0.288 0.000 2.765 209 E HA -0.302 nan 4.350 nan 0.000 0.256 209 E C -0.918 175.182 176.600 -0.833 0.000 0.935 209 E CA 1.837 57.820 56.400 -0.694 0.000 0.954 209 E CB -0.120 28.956 29.700 -1.039 0.000 0.908 209 E HN 0.145 8.367 8.360 -0.230 0.000 0.500 210 Y N -2.781 117.177 120.300 -0.569 0.000 3.118 210 Y HA -0.295 nan 4.550 nan 0.000 0.165 210 Y C -1.107 174.738 175.900 -0.092 0.000 1.991 210 Y CA -1.077 56.698 58.100 -0.542 0.000 1.225 210 Y CB -2.827 35.161 38.460 -0.786 0.000 1.617 210 Y HN -0.114 7.644 8.280 -0.870 0.000 0.401 211 N N 1.052 119.806 118.700 0.091 0.000 2.438 211 N HA -0.110 nan 4.740 nan 0.000 0.267 211 N C 0.587 176.235 175.510 0.230 0.000 1.222 211 N CA 0.762 53.798 53.050 -0.023 0.000 0.930 211 N CB 0.844 38.976 38.487 -0.592 0.000 1.083 211 N HN -0.679 7.763 8.380 0.104 0.000 0.476 212 L N 7.892 129.272 121.223 0.262 0.000 2.012 212 L HA -0.359 nan 4.340 nan 0.000 0.210 212 L C 0.976 177.873 176.870 0.045 0.000 1.073 212 L CA 3.330 58.249 54.840 0.132 0.000 0.748 212 L CB -0.325 41.715 42.059 -0.032 0.000 0.891 212 L HN 0.497 8.859 8.230 0.220 0.000 0.431 213 H N -0.878 118.183 119.070 -0.014 0.000 2.352 213 H HA -0.375 nan 4.556 nan 0.000 0.299 213 H C 1.989 177.348 175.328 0.053 0.000 1.097 213 H CA 3.669 59.710 56.048 -0.012 0.000 1.311 213 H CB -0.358 29.404 29.762 -0.001 0.000 1.377 213 H HN -0.310 8.118 8.280 0.166 -0.049 0.504 214 R N -1.382 119.074 120.500 -0.072 0.000 2.081 214 R HA -0.244 nan 4.340 nan 0.000 0.235 214 R C 2.508 178.850 176.300 0.069 0.000 1.131 214 R CA 2.751 58.824 56.100 -0.045 0.000 0.960 214 R CB -0.739 29.632 30.300 0.119 0.000 0.856 214 R HN -0.357 8.224 8.270 0.038 -0.288 0.436 215 V N -0.532 119.503 119.914 0.202 0.000 2.453 215 V HA -0.275 nan 4.120 nan 0.000 0.247 215 V C 1.631 177.889 176.094 0.274 0.000 1.048 215 V CA 3.940 66.414 62.300 0.289 0.000 1.049 215 V CB -0.899 31.201 31.823 0.461 0.000 0.672 215 V HN -0.631 7.697 8.190 0.231 0.000 0.457 216 A N -1.108 121.824 122.820 0.186 0.000 1.902 216 A HA -0.352 nan 4.320 nan 0.000 0.217 216 A C 1.714 179.348 177.584 0.083 0.000 1.181 216 A CA 3.417 55.565 52.037 0.185 0.000 0.623 216 A CB -0.884 18.112 19.000 -0.007 0.000 0.818 216 A HN 0.513 8.716 8.150 0.089 0.000 0.443 217 A N -2.811 120.025 122.820 0.026 0.000 1.940 217 A HA -0.353 nan 4.320 nan 0.000 0.219 217 A C 1.422 179.178 177.584 0.286 0.000 1.176 217 A CA 3.088 55.174 52.037 0.083 0.000 0.631 217 A CB -0.942 17.971 19.000 -0.146 0.000 0.814 217 A HN -0.056 8.052 8.150 -0.051 0.011 0.446 218 H N -0.446 118.693 119.070 0.115 0.000 2.276 218 H HA -0.248 nan 4.556 nan 0.000 0.301 218 H C 2.277 177.591 175.328 -0.024 0.000 1.073 218 H CA 3.711 59.816 56.048 0.095 0.000 1.311 218 H CB 0.258 30.075 29.762 0.092 0.000 1.379 218 H HN -0.743 7.591 8.280 0.262 0.103 0.494 219 E N -1.406 118.942 120.200 0.247 0.000 2.160 219 E HA -0.342 nan 4.350 nan 0.000 0.195 219 E C 2.584 179.130 176.600 -0.089 0.000 0.991 219 E CA 2.378 58.851 56.400 0.122 0.000 0.810 219 E CB -0.557 29.121 29.700 -0.036 0.000 0.742 219 E HN -0.233 8.320 8.360 0.322 0.000 0.466 220 L N -1.922 119.208 121.223 -0.155 0.000 2.275 220 L HA -0.150 nan 4.340 nan 0.000 0.215 220 L C 1.983 178.520 176.870 -0.554 0.000 1.119 220 L CA 1.793 56.424 54.840 -0.348 0.000 0.790 220 L CB -0.792 40.976 42.059 -0.486 0.000 0.919 220 L HN 0.127 8.306 8.230 -0.053 0.018 0.443 221 G N -1.583 106.854 108.800 -0.604 0.000 2.418 221 G HA2 -0.329 nan 3.960 nan 0.000 0.217 221 G HA3 -0.329 nan 3.960 nan 0.000 0.217 221 G C 1.679 176.224 174.900 -0.592 0.000 1.158 221 G CA 2.215 46.739 45.100 -0.961 0.000 0.771 221 G HN -0.079 7.860 8.290 -0.333 0.151 0.545 222 H N 2.254 121.120 119.070 -0.339 0.000 2.353 222 H HA -0.147 nan 4.556 nan 0.000 0.300 222 H C 3.311 178.541 175.328 -0.164 0.000 1.090 222 H CA 2.584 58.484 56.048 -0.245 0.000 1.327 222 H CB -0.273 29.355 29.762 -0.223 0.000 1.383 222 H HN -0.556 7.320 8.280 -0.538 0.081 0.508 223 S N 0.359 116.059 115.700 -0.001 0.000 2.419 223 S HA -0.257 nan 4.470 nan 0.000 0.235 223 S C 0.787 175.540 174.600 0.255 0.000 1.019 223 S CA 3.950 62.219 58.200 0.114 0.000 0.982 223 S CB -0.349 62.910 63.200 0.097 0.000 0.789 223 S HN -0.140 8.064 8.310 -0.062 0.069 0.490 224 L N -4.822 116.456 121.223 0.092 0.000 2.607 224 L HA 0.033 nan 4.340 nan 0.000 0.228 224 L C 0.109 177.085 176.870 0.176 0.000 1.123 224 L CA -0.134 54.859 54.840 0.256 0.000 0.890 224 L CB 0.186 42.283 42.059 0.063 0.000 1.103 224 L HN -0.878 7.134 8.230 -0.123 0.144 0.468 225 G N -3.367 105.430 108.800 -0.006 0.000 2.205 225 G HA2 -0.301 nan 3.960 nan 0.000 0.180 225 G HA3 -0.301 nan 3.960 nan 0.000 0.180 225 G C -0.856 173.998 174.900 -0.077 0.000 1.004 225 G CA -0.402 44.664 45.100 -0.056 0.000 0.670 225 G HN -0.336 7.742 8.290 -0.035 0.191 0.496 226 L N 0.434 121.585 121.223 -0.120 0.000 2.375 226 L HA 0.199 nan 4.340 nan 0.000 0.271 226 L C -0.830 176.002 176.870 -0.064 0.000 1.107 226 L CA -0.081 54.682 54.840 -0.129 0.000 0.806 226 L CB 0.677 42.597 42.059 -0.232 0.000 1.146 226 L HN -0.150 7.974 8.230 -0.176 0.000 0.447 227 S N 1.280 116.955 115.700 -0.042 0.000 2.768 227 S HA 0.115 nan 4.470 nan 0.000 0.300 227 S C -0.643 173.972 174.600 0.024 0.000 1.122 227 S CA -1.120 57.075 58.200 -0.009 0.000 0.995 227 S CB 1.111 64.291 63.200 -0.034 0.000 1.195 227 S HN 0.010 8.296 8.310 -0.042 0.000 0.547 228 H N -0.269 118.872 119.070 0.119 0.000 2.679 228 H HA 0.034 nan 4.556 nan 0.000 0.369 228 H C -1.268 174.107 175.328 0.079 0.000 1.178 228 H CA 0.135 56.241 56.048 0.098 0.000 1.419 228 H CB 1.089 30.924 29.762 0.120 0.000 1.458 228 H HN 0.293 8.548 8.280 -0.042 0.000 0.605 229 S N 1.372 117.228 115.700 0.260 0.000 2.681 229 S HA 0.226 nan 4.470 nan 0.000 0.299 229 S C 0.096 174.846 174.600 0.251 0.000 1.113 229 S CA -1.533 56.790 58.200 0.205 0.000 1.013 229 S CB 1.901 65.212 63.200 0.185 0.000 1.076 229 S HN 0.010 8.384 8.310 0.293 0.112 0.534 230 T N -3.986 110.690 114.554 0.204 0.000 3.069 230 T HA 0.385 nan 4.350 nan 0.000 0.252 230 T C 0.515 175.344 174.700 0.215 0.000 1.053 230 T CA -0.553 61.683 62.100 0.227 0.000 0.964 230 T CB -0.040 68.910 68.868 0.138 0.000 1.005 230 T HN 0.199 8.530 8.240 0.151 0.000 0.532 231 D N 3.868 124.359 120.400 0.151 0.000 2.316 231 D HA 0.183 nan 4.640 nan 0.000 0.245 231 D C 0.451 176.589 176.300 -0.271 0.000 1.171 231 D CA 0.159 54.151 54.000 -0.013 0.000 0.856 231 D CB 1.238 42.039 40.800 0.002 0.000 1.090 231 D HN -0.179 8.233 8.370 0.172 0.061 0.476 232 I N 5.398 125.617 120.570 -0.585 0.000 2.700 232 I HA -0.217 nan 4.170 nan 0.000 0.261 232 I C -0.564 175.219 176.117 -0.558 0.000 1.219 232 I CA 0.902 61.517 61.300 -1.142 0.000 1.463 232 I CB 0.173 37.752 38.000 -0.702 0.000 1.092 232 I HN 0.278 8.278 8.210 -0.349 0.000 0.452 233 G N -2.577 106.051 108.800 -0.286 0.000 2.939 233 G HA2 -0.014 nan 3.960 nan 0.000 0.210 233 G HA3 -0.014 nan 3.960 nan 0.000 0.210 233 G C -0.789 174.057 174.900 -0.089 0.000 1.160 233 G CA -0.722 44.283 45.100 -0.158 0.000 0.770 233 G HN -0.315 7.764 8.290 -0.242 0.066 0.543 234 A N 0.003 122.792 122.820 -0.052 0.000 2.322 234 A HA 0.197 nan 4.320 nan 0.000 0.269 234 A C 0.583 178.223 177.584 0.093 0.000 1.094 234 A CA -0.868 51.189 52.037 0.033 0.000 0.807 234 A CB 1.186 20.236 19.000 0.083 0.000 1.047 234 A HN -0.500 7.428 8.150 -0.091 0.167 0.487 235 L N 1.835 123.111 121.223 0.088 0.000 2.131 235 L HA -0.164 nan 4.340 nan 0.000 0.210 235 L C 1.471 178.505 176.870 0.273 0.000 1.092 235 L CA 3.098 58.019 54.840 0.135 0.000 0.759 235 L CB 0.462 42.561 42.059 0.067 0.000 0.903 235 L HN 0.718 9.416 8.230 0.051 -0.437 0.435 236 M N -4.074 115.648 119.600 0.203 0.000 2.682 236 M HA -0.063 nan 4.480 nan 0.000 0.235 236 M C -0.076 176.425 176.300 0.334 0.000 1.114 236 M CA -2.073 53.290 55.300 0.105 0.000 1.053 236 M CB -2.345 30.261 32.600 0.010 0.000 1.599 236 M HN -0.737 7.897 8.290 0.174 -0.239 0.520 237 Y N 3.845 124.264 120.300 0.199 0.000 2.425 237 Y HA -0.078 nan 4.550 nan 0.000 0.331 237 Y C -1.954 173.980 175.900 0.056 0.000 1.157 237 Y CA 0.112 58.268 58.100 0.094 0.000 1.372 237 Y CB 0.682 39.170 38.460 0.046 0.000 1.253 237 Y HN -0.722 7.718 8.280 0.424 0.094 0.536 238 P HA -0.135 nan 4.420 nan 0.000 0.221 238 P C -1.558 175.484 177.300 -0.429 0.000 1.150 238 P CA 0.989 63.686 63.100 -0.672 0.000 0.800 238 P CB 0.165 31.357 31.700 -0.847 0.000 0.787 239 S N -1.530 113.937 115.700 -0.388 0.000 2.562 239 S HA 0.032 nan 4.470 nan 0.000 0.275 239 S C -1.158 173.505 174.600 0.106 0.000 1.281 239 S CA 0.269 58.429 58.200 -0.067 0.000 1.045 239 S CB 0.846 64.085 63.200 0.065 0.000 0.962 239 S HN -0.621 7.206 8.310 -0.739 0.040 0.503 240 Y N 3.909 124.232 120.300 0.039 0.000 2.442 240 Y HA -0.128 nan 4.550 nan 0.000 0.330 240 Y C -1.121 174.885 175.900 0.177 0.000 1.129 240 Y CA 0.744 58.909 58.100 0.109 0.000 1.365 240 Y CB 0.632 39.182 38.460 0.150 0.000 1.233 240 Y HN -0.024 8.393 8.280 0.228 0.000 0.529 241 T N 6.279 120.552 114.554 -0.469 0.000 2.956 241 T HA 0.183 nan 4.350 nan 0.000 0.312 241 T C -2.573 171.910 174.700 -0.362 0.000 1.151 241 T CA -1.141 60.808 62.100 -0.253 0.000 1.024 241 T CB 2.425 71.261 68.868 -0.053 0.000 1.140 241 T HN 0.063 7.911 8.240 -0.653 0.000 0.473 242 F N 2.651 122.403 119.950 -0.330 0.000 2.604 242 F HA 0.409 nan 4.527 nan 0.000 0.316 242 F C -1.274 174.486 175.800 -0.067 0.000 1.136 242 F CA -0.774 57.082 58.000 -0.241 0.000 0.989 242 F CB 2.323 41.198 39.000 -0.209 0.000 1.258 242 F HN 0.029 8.346 8.300 0.028 0.000 0.451 243 S N 6.264 121.543 115.700 -0.701 0.000 2.730 243 S HA 0.226 nan 4.470 nan 0.000 0.244 243 S C 0.428 174.700 174.600 -0.546 0.000 1.022 243 S CA -0.506 57.455 58.200 -0.398 0.000 1.014 243 S CB 1.369 64.443 63.200 -0.210 0.000 0.963 243 S HN 0.773 8.534 8.310 -0.916 0.000 0.540 244 G N 1.622 109.443 108.800 -1.632 0.000 2.349 244 G HA2 -0.243 nan 3.960 nan 0.000 0.213 244 G HA3 -0.243 nan 3.960 nan 0.000 0.213 244 G C -1.244 173.241 174.900 -0.692 0.000 1.044 244 G CA -0.233 44.168 45.100 -1.165 0.000 0.633 244 G HN -0.107 6.248 8.290 -3.225 0.000 0.506 245 D N 1.521 121.614 120.400 -0.511 0.000 2.362 245 D HA 0.298 nan 4.640 nan 0.000 0.247 245 D C -1.255 174.917 176.300 -0.213 0.000 1.050 245 D CA -0.252 53.610 54.000 -0.230 0.000 0.839 245 D CB 2.439 43.167 40.800 -0.119 0.000 1.283 245 D HN -0.302 7.682 8.370 -0.512 0.079 0.477 246 V N 3.213 123.083 119.914 -0.073 0.000 2.326 246 V HA 0.278 nan 4.120 nan 0.000 0.281 246 V C -1.545 174.498 176.094 -0.084 0.000 1.015 246 V CA -1.214 61.037 62.300 -0.081 0.000 0.823 246 V CB 0.576 32.343 31.823 -0.094 0.000 1.009 246 V HN 0.233 8.428 8.190 0.009 0.000 0.436 247 Q N 4.684 124.415 119.800 -0.114 0.000 2.451 247 Q HA 0.302 nan 4.340 nan 0.000 0.281 247 Q C -1.171 174.733 176.000 -0.160 0.000 1.099 247 Q CA -1.792 53.935 55.803 -0.127 0.000 0.806 247 Q CB 3.709 32.392 28.738 -0.091 0.000 1.419 247 Q HN 0.175 8.374 8.270 -0.118 0.000 0.427 248 L N 0.286 121.387 121.223 -0.202 0.000 2.380 248 L HA 0.073 nan 4.340 nan 0.000 0.273 248 L C -0.623 176.182 176.870 -0.107 0.000 1.138 248 L CA -0.308 54.406 54.840 -0.209 0.000 0.832 248 L CB 0.090 41.974 42.059 -0.292 0.000 1.124 248 L HN 0.105 8.214 8.230 -0.202 0.000 0.454 249 A N 2.690 125.470 122.820 -0.067 0.000 2.287 249 A HA 0.239 nan 4.320 nan 0.000 0.273 249 A C -0.077 177.500 177.584 -0.012 0.000 1.091 249 A CA -1.153 50.864 52.037 -0.034 0.000 0.817 249 A CB 1.610 20.600 19.000 -0.017 0.000 1.069 249 A HN 0.065 8.490 8.150 -0.062 -0.312 0.492 250 Q N 1.618 121.416 119.800 -0.004 0.000 2.181 250 Q HA -0.417 nan 4.340 nan 0.000 0.205 250 Q C 1.196 177.215 176.000 0.032 0.000 0.980 250 Q CA 3.615 59.424 55.803 0.012 0.000 0.862 250 Q CB -0.235 28.508 28.738 0.008 0.000 0.905 250 Q HN 0.464 8.727 8.270 -0.011 0.000 0.429 251 D N -3.352 117.069 120.400 0.034 0.000 2.117 251 D HA -0.288 nan 4.640 nan 0.000 0.197 251 D C 1.899 178.250 176.300 0.085 0.000 0.987 251 D CA 3.535 57.567 54.000 0.053 0.000 0.829 251 D CB -0.365 40.466 40.800 0.052 0.000 0.961 251 D HN 0.241 8.613 8.370 0.022 0.012 0.460 252 D N -0.419 120.040 120.400 0.099 0.000 2.149 252 D HA -0.176 nan 4.640 nan 0.000 0.201 252 D C 2.521 178.950 176.300 0.214 0.000 0.972 252 D CA 3.104 57.217 54.000 0.187 0.000 0.835 252 D CB -0.048 40.853 40.800 0.168 0.000 0.966 252 D HN -0.612 7.708 8.370 0.066 0.090 0.476 253 I N 0.894 121.535 120.570 0.119 0.000 2.179 253 I HA -0.577 nan 4.170 nan 0.000 0.242 253 I C 1.824 178.016 176.117 0.124 0.000 1.088 253 I CA 4.176 65.546 61.300 0.116 0.000 1.357 253 I CB -0.068 37.965 38.000 0.054 0.000 1.051 253 I HN -0.045 8.137 8.210 0.069 0.069 0.409 254 D N -0.811 119.644 120.400 0.092 0.000 2.144 254 D HA -0.202 nan 4.640 nan 0.000 0.200 254 D C 2.839 179.189 176.300 0.084 0.000 0.978 254 D CA 3.476 57.521 54.000 0.075 0.000 0.833 254 D CB -0.767 40.066 40.800 0.054 0.000 0.961 254 D HN 0.345 8.762 8.370 0.078 0.000 0.470 255 G N -0.224 108.636 108.800 0.100 0.000 2.433 255 G HA2 -0.270 nan 3.960 nan 0.000 0.216 255 G HA3 -0.270 nan 3.960 nan 0.000 0.216 255 G C 1.283 176.244 174.900 0.101 0.000 1.186 255 G CA 1.837 46.990 45.100 0.088 0.000 0.779 255 G HN -0.316 8.033 8.290 0.108 0.006 0.543 256 I N 1.421 122.104 120.570 0.188 0.000 2.353 256 I HA -0.295 nan 4.170 nan 0.000 0.248 256 I C 1.076 177.332 176.117 0.231 0.000 1.119 256 I CA 1.406 62.856 61.300 0.250 0.000 1.417 256 I CB 0.196 38.455 38.000 0.431 0.000 1.078 256 I HN -0.197 8.155 8.210 0.237 0.000 0.421 257 Q N -1.045 118.865 119.800 0.184 0.000 2.224 257 Q HA -0.350 nan 4.340 nan 0.000 0.203 257 Q C 2.746 178.795 176.000 0.082 0.000 0.970 257 Q CA 3.161 59.052 55.803 0.147 0.000 0.865 257 Q CB -0.341 28.468 28.738 0.118 0.000 0.922 257 Q HN -0.104 8.273 8.270 0.178 0.000 0.445 258 A N -1.414 121.434 122.820 0.047 0.000 2.019 258 A HA -0.159 nan 4.320 nan 0.000 0.219 258 A C 0.990 178.542 177.584 -0.054 0.000 1.164 258 A CA 2.424 54.462 52.037 0.003 0.000 0.644 258 A CB -0.619 18.381 19.000 -0.001 0.000 0.805 258 A HN -0.306 7.865 8.150 0.063 0.017 0.449 259 I N -3.243 117.261 120.570 -0.111 0.000 2.499 259 I HA -0.194 nan 4.170 nan 0.000 0.243 259 I C 1.436 177.322 176.117 -0.384 0.000 1.085 259 I CA 2.572 63.676 61.300 -0.327 0.000 1.422 259 I CB 0.792 38.445 38.000 -0.579 0.000 1.165 259 I HN -0.652 7.389 8.210 -0.050 0.140 0.440 260 Y N -2.978 117.363 120.300 0.068 0.000 2.478 260 Y HA 0.073 nan 4.550 nan 0.000 0.261 260 Y C 0.376 176.314 175.900 0.062 0.000 1.127 260 Y CA 0.431 58.575 58.100 0.073 0.000 1.288 260 Y CB 0.484 39.002 38.460 0.096 0.000 1.084 260 Y HN -0.411 7.866 8.280 -0.006 0.000 0.530 261 G N -0.878 108.021 108.800 0.166 0.000 2.757 261 G HA2 -0.335 nan 3.960 nan 0.000 0.638 261 G HA3 -0.335 nan 3.960 nan 0.000 0.638 261 G C -2.088 172.892 174.900 0.134 0.000 1.344 261 G CA -0.692 44.481 45.100 0.121 0.000 0.855 261 G HN -0.492 7.771 8.290 0.133 0.107 0.537 262 R N -0.721 119.836 120.500 0.096 0.000 2.528 262 R HA 0.099 nan 4.340 nan 0.000 0.271 262 R C -0.519 175.827 176.300 0.077 0.000 1.056 262 R CA -0.729 55.423 56.100 0.086 0.000 1.117 262 R CB 1.245 31.583 30.300 0.063 0.000 1.085 262 R HN 0.220 8.537 8.270 0.079 0.000 0.530 263 S N 0.000 115.742 115.700 0.070 0.000 2.498 263 S HA 0.000 nan 4.470 nan 0.000 0.327 263 S CA 0.000 58.233 58.200 0.055 0.000 1.107 263 S CB 0.000 63.230 63.200 0.050 0.000 0.593 263 S HN 0.000 8.354 8.310 0.074 0.000 0.517