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 1vcp_1_C DATA FIRST_RESID 119 DATA SEQUENCE CIFEVKHEGK VTGYACLVGD KVMKPAHVKG VIDNADLAKL AFKKSSKYDL DATA SEQUENCE ECAQIPVHMR SDASKYTHEK PEGHYNWHHG AVQYSGGRFT IPTGAGKPGD DATA SEQUENCE SGRPIFDNKG RVVAIVLGGA NEGSRTALSV VTWNKDMVTR VTPEGSEEW 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 119 C HA 0.000 nan 4.460 nan 0.000 0.325 119 C C 0.000 175.091 174.990 0.168 0.000 1.270 119 C CA 0.000 59.114 59.018 0.159 0.000 1.963 119 C CB 0.000 27.838 27.740 0.164 0.000 2.134 120 I N 2.199 122.739 120.570 -0.050 0.000 2.404 120 I HA 0.723 4.893 4.170 -0.000 0.000 0.293 120 I C -0.816 175.147 176.117 -0.257 0.000 0.992 120 I CA -0.397 60.895 61.300 -0.013 0.000 1.149 120 I CB 1.509 39.468 38.000 -0.068 0.000 1.315 120 I HN 0.130 nan 8.210 nan 0.000 0.446 121 F N 3.241 123.291 119.950 0.165 0.000 2.588 121 F HA 0.435 4.962 4.527 -0.000 0.000 0.314 121 F C -0.219 175.681 175.800 0.166 0.000 1.069 121 F CA -0.798 57.285 58.000 0.139 0.000 0.931 121 F CB 1.809 40.863 39.000 0.090 0.000 1.260 121 F HN 0.380 nan 8.300 nan 0.000 0.465 122 E N 0.686 120.997 120.200 0.185 0.000 2.179 122 E HA 0.629 4.979 4.350 -0.000 0.000 0.275 122 E C -1.484 175.050 176.600 -0.110 0.000 0.945 122 E CA -0.957 55.360 56.400 -0.139 0.000 0.792 122 E CB 2.029 31.568 29.700 -0.269 0.000 1.125 122 E HN 0.271 nan 8.360 nan 0.000 0.397 123 V N 3.161 122.947 119.914 -0.214 0.000 2.461 123 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 123 V C 0.032 176.054 176.094 -0.120 0.000 1.047 123 V CA -0.341 61.881 62.300 -0.130 0.000 0.955 123 V CB 0.610 32.351 31.823 -0.136 0.000 0.988 123 V HN 0.641 nan 8.190 nan 0.000 0.471 124 K N 2.528 122.897 120.400 -0.051 0.000 2.267 124 K HA 0.649 4.968 4.320 -0.000 0.000 0.246 124 K C -1.202 175.440 176.600 0.071 0.000 0.954 124 K CA -0.925 55.357 56.287 -0.009 0.000 0.824 124 K CB 1.728 34.225 32.500 -0.006 0.000 1.167 124 K HN 0.765 nan 8.250 nan 0.000 0.431 125 H N 1.721 120.764 119.070 -0.045 0.000 3.018 125 H HA 0.155 4.711 4.556 -0.000 0.000 0.334 125 H C -1.210 174.104 175.328 -0.023 0.000 0.983 125 H CA -0.679 55.349 56.048 -0.033 0.000 1.363 125 H CB 0.558 30.303 29.762 -0.029 0.000 1.668 125 H HN 0.726 nan 8.280 nan 0.000 0.513 126 E N 3.506 123.598 120.200 -0.181 0.000 2.252 126 E HA -0.210 4.140 4.350 -0.000 0.000 0.218 126 E C 0.605 177.137 176.600 -0.113 0.000 1.253 126 E CA 0.820 57.088 56.400 -0.219 0.000 0.705 126 E CB -1.416 28.040 29.700 -0.407 0.000 1.172 126 E HN 1.163 nan 8.360 nan 0.000 0.369 127 G N 0.718 109.489 108.800 -0.049 0.000 2.249 127 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.273 127 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.273 127 G C -0.030 174.853 174.900 -0.029 0.000 1.036 127 G CA 0.997 46.080 45.100 -0.029 0.000 0.824 127 G HN 0.322 nan 8.290 nan 0.000 0.504 128 K N -0.227 120.159 120.400 -0.023 0.000 2.535 128 K HA 0.483 4.803 4.320 -0.000 0.000 0.250 128 K C 0.144 176.737 176.600 -0.012 0.000 0.948 128 K CA -0.901 55.375 56.287 -0.017 0.000 0.796 128 K CB 1.971 34.456 32.500 -0.025 0.000 1.216 128 K HN 0.039 nan 8.250 nan 0.000 0.432 129 V N 4.442 124.331 119.914 -0.042 0.000 2.425 129 V HA -0.034 4.086 4.120 -0.000 0.000 0.276 129 V C 1.279 177.327 176.094 -0.078 0.000 1.017 129 V CA 0.732 62.967 62.300 -0.107 0.000 1.062 129 V CB 0.419 32.156 31.823 -0.144 0.000 0.997 129 V HN 1.020 nan 8.190 nan 0.000 0.476 130 T N 1.415 115.920 114.554 -0.082 0.000 3.034 130 T HA 0.448 4.798 4.350 -0.000 0.000 0.248 130 T C 0.850 175.537 174.700 -0.022 0.000 1.040 130 T CA 0.488 62.581 62.100 -0.012 0.000 1.107 130 T CB 0.723 69.608 68.868 0.028 0.000 0.932 130 T HN 0.856 nan 8.240 nan 0.000 0.474 131 G N -0.478 108.229 108.800 -0.155 0.000 2.694 131 G HA2 0.584 4.544 3.960 -0.000 0.000 0.246 131 G HA3 0.584 4.544 3.960 -0.000 0.000 0.246 131 G C -2.143 172.484 174.900 -0.454 0.000 1.205 131 G CA -0.963 44.071 45.100 -0.110 0.000 0.891 131 G HN 0.206 nan 8.290 nan 0.000 0.515 132 Y N -0.738 119.569 120.300 0.012 0.000 2.581 132 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 132 Y C 0.128 176.054 175.900 0.044 0.000 1.108 132 Y CA -0.418 57.697 58.100 0.025 0.000 1.033 132 Y CB 2.441 40.902 38.460 0.001 0.000 1.318 132 Y HN 0.827 nan 8.280 nan 0.000 0.459 133 A N 1.047 124.019 122.820 0.254 0.000 2.342 133 A HA 0.711 5.031 4.320 -0.000 0.000 0.323 133 A C -1.248 176.506 177.584 0.284 0.000 1.125 133 A CA -0.633 51.539 52.037 0.225 0.000 0.785 133 A CB 0.929 20.054 19.000 0.209 0.000 1.221 133 A HN 0.854 nan 8.150 nan 0.000 0.463 134 C N 3.387 122.823 119.300 0.227 0.000 2.417 134 C HA 0.676 5.136 4.460 -0.000 0.000 0.324 134 C C -0.343 174.775 174.990 0.214 0.000 1.240 134 C CA -0.753 58.400 59.018 0.225 0.000 1.632 134 C CB -0.043 27.794 27.740 0.162 0.000 2.241 134 C HN 0.758 nan 8.230 nan 0.000 0.499 135 L N 6.421 127.786 121.223 0.236 0.000 2.352 135 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 135 L C 0.097 177.064 176.870 0.162 0.000 1.109 135 L CA -0.082 54.863 54.840 0.176 0.000 0.952 135 L CB 0.515 42.689 42.059 0.191 0.000 1.314 135 L HN 0.506 nan 8.230 nan 0.000 0.427 136 V N 3.892 123.900 119.914 0.158 0.000 2.398 136 V HA 0.790 4.910 4.120 -0.000 0.000 0.286 136 V C 0.948 177.136 176.094 0.156 0.000 1.026 136 V CA 0.726 63.127 62.300 0.168 0.000 0.868 136 V CB 0.986 32.933 31.823 0.207 0.000 0.982 136 V HN 0.919 nan 8.190 nan 0.000 0.443 137 G N 5.743 114.636 108.800 0.155 0.000 2.596 137 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.304 137 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.304 137 G C 0.582 175.532 174.900 0.083 0.000 1.189 137 G CA 0.692 45.878 45.100 0.144 0.000 0.986 137 G HN 0.789 nan 8.290 nan 0.000 0.548 138 D N 1.734 122.181 120.400 0.079 0.000 2.424 138 D HA 0.243 4.883 4.640 -0.000 0.000 0.220 138 D C 0.505 176.813 176.300 0.013 0.000 1.150 138 D CA 0.349 54.369 54.000 0.034 0.000 0.831 138 D CB -0.017 40.800 40.800 0.028 0.000 0.981 138 D HN 0.340 nan 8.370 nan 0.000 0.500 139 K N 0.047 120.467 120.400 0.032 0.000 2.375 139 K HA 0.436 4.756 4.320 -0.000 0.000 0.249 139 K C -0.841 175.771 176.600 0.020 0.000 0.942 139 K CA -0.846 55.444 56.287 0.006 0.000 0.806 139 K CB 3.251 35.765 32.500 0.022 0.000 1.227 139 K HN -0.279 nan 8.250 nan 0.000 0.430 140 V N 4.226 124.121 119.914 -0.032 0.000 2.294 140 V HA 0.303 4.423 4.120 -0.000 0.000 0.272 140 V C -0.217 175.932 176.094 0.092 0.000 1.027 140 V CA -0.676 61.635 62.300 0.018 0.000 0.823 140 V CB 0.244 32.032 31.823 -0.059 0.000 1.030 140 V HN 0.692 nan 8.190 nan 0.000 0.457 141 M N 4.291 123.973 119.600 0.137 0.000 2.227 141 M HA 0.744 5.224 4.480 -0.000 0.000 0.335 141 M C -0.666 175.724 176.300 0.150 0.000 1.053 141 M CA -0.690 54.700 55.300 0.149 0.000 0.973 141 M CB 1.587 34.247 32.600 0.099 0.000 1.623 141 M HN 0.553 nan 8.290 nan 0.000 0.434 142 K N 1.740 122.226 120.400 0.144 0.000 2.375 142 K HA 0.828 5.148 4.320 -0.000 0.000 0.249 142 K C -3.254 173.331 176.600 -0.025 0.000 0.942 142 K CA -1.931 54.391 56.287 0.058 0.000 0.806 142 K CB 1.707 34.220 32.500 0.021 0.000 1.227 142 K HN 0.236 nan 8.250 nan 0.000 0.430 143 P HA -0.082 nan 4.420 nan 0.000 0.266 143 P C 0.090 177.241 177.300 -0.248 0.000 1.195 143 P CA 0.129 63.098 63.100 -0.218 0.000 0.768 143 P CB 0.907 32.346 31.700 -0.435 0.000 0.838 144 A N 3.589 126.317 122.820 -0.154 0.000 1.933 144 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 144 A C 1.812 179.346 177.584 -0.083 0.000 1.175 144 A CA 1.537 53.522 52.037 -0.087 0.000 0.628 144 A CB -1.515 17.477 19.000 -0.013 0.000 0.814 144 A HN 0.798 nan 8.150 nan 0.000 0.444 145 H N -1.455 117.603 119.070 -0.021 0.000 2.547 145 H HA 0.171 4.727 4.556 -0.000 0.000 0.272 145 H C -0.122 175.190 175.328 -0.026 0.000 0.989 145 H CA 0.649 56.683 56.048 -0.023 0.000 1.214 145 H CB -0.646 29.111 29.762 -0.009 0.000 1.389 145 H HN 0.168 nan 8.280 nan 0.000 0.577 146 V N 3.037 122.804 119.914 -0.245 0.000 2.470 146 V HA 0.025 4.145 4.120 -0.000 0.000 0.276 146 V C 0.186 176.217 176.094 -0.104 0.000 1.040 146 V CA -0.176 62.064 62.300 -0.100 0.000 1.008 146 V CB 0.748 32.472 31.823 -0.165 0.000 0.990 146 V HN 0.202 nan 8.190 nan 0.000 0.477 147 K N 3.231 123.579 120.400 -0.088 0.000 2.126 147 K HA 0.723 5.043 4.320 -0.000 0.000 0.257 147 K C 0.569 177.017 176.600 -0.253 0.000 1.007 147 K CA 0.888 57.036 56.287 -0.231 0.000 0.928 147 K CB 0.967 33.261 32.500 -0.343 0.000 1.013 147 K HN 1.132 nan 8.250 nan 0.000 0.473 148 G N -1.071 107.520 108.800 -0.349 0.000 2.566 148 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.599 148 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.599 148 G C -1.134 173.682 174.900 -0.139 0.000 1.292 148 G CA -0.587 44.407 45.100 -0.175 0.000 0.922 148 G HN 0.911 nan 8.290 nan 0.000 0.514 149 V N -1.904 117.963 119.914 -0.079 0.000 2.715 149 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 149 V C 1.026 177.081 176.094 -0.065 0.000 1.054 149 V CA -1.366 60.874 62.300 -0.100 0.000 0.928 149 V CB 1.648 33.429 31.823 -0.070 0.000 1.007 149 V HN 1.017 nan 8.190 nan 0.000 0.437 150 I N 2.170 122.695 120.570 -0.075 0.000 2.741 150 I HA -0.014 4.156 4.170 -0.000 0.000 0.288 150 I C 0.738 176.869 176.117 0.023 0.000 1.192 150 I CA 0.509 61.803 61.300 -0.010 0.000 1.426 150 I CB 0.112 38.120 38.000 0.013 0.000 1.367 150 I HN 0.866 nan 8.210 nan 0.000 0.563 151 D N 6.956 127.391 120.400 0.058 0.000 2.885 151 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 151 D C -0.287 176.084 176.300 0.119 0.000 1.129 151 D CA 0.288 54.332 54.000 0.073 0.000 0.991 151 D CB -0.108 40.730 40.800 0.063 0.000 1.137 151 D HN 0.434 nan 8.370 nan 0.000 0.459 152 N N 0.588 119.334 118.700 0.076 0.000 2.537 152 N HA 0.143 4.883 4.740 -0.000 0.000 0.281 152 N C 0.532 176.054 175.510 0.020 0.000 1.097 152 N CA -0.216 52.871 53.050 0.061 0.000 0.964 152 N CB 1.393 39.872 38.487 -0.013 0.000 1.588 152 N HN 0.054 nan 8.380 nan 0.000 0.511 153 A N 3.321 126.163 122.820 0.038 0.000 1.859 153 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 153 A C 1.375 178.978 177.584 0.032 0.000 1.209 153 A CA 2.243 54.301 52.037 0.034 0.000 0.639 153 A CB -0.595 18.428 19.000 0.039 0.000 0.835 153 A HN 0.825 nan 8.150 nan 0.000 0.450 154 D N -0.165 120.260 120.400 0.042 0.000 2.116 154 D HA -0.159 4.480 4.640 -0.000 0.000 0.193 154 D C 1.838 178.146 176.300 0.012 0.000 0.998 154 D CA 1.279 55.316 54.000 0.061 0.000 0.836 154 D CB -0.416 40.476 40.800 0.153 0.000 0.951 154 D HN 0.278 nan 8.370 nan 0.000 0.449 155 L N 0.796 121.987 121.223 -0.054 0.000 2.109 155 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 155 L C 2.597 179.532 176.870 0.109 0.000 1.086 155 L CA 0.860 55.679 54.840 -0.034 0.000 0.760 155 L CB -1.576 40.380 42.059 -0.172 0.000 0.910 155 L HN -0.051 nan 8.230 nan 0.000 0.437 156 A N -0.764 122.093 122.820 0.062 0.000 1.902 156 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 156 A C 2.100 179.743 177.584 0.099 0.000 1.181 156 A CA 1.268 53.344 52.037 0.066 0.000 0.623 156 A CB -0.299 18.716 19.000 0.026 0.000 0.818 156 A HN 0.172 nan 8.150 nan 0.000 0.443 157 K N -0.123 120.327 120.400 0.084 0.000 2.525 157 K HA 0.206 4.526 4.320 -0.000 0.000 0.192 157 K C 0.456 177.118 176.600 0.104 0.000 1.029 157 K CA 0.008 56.341 56.287 0.078 0.000 1.029 157 K CB -0.535 31.994 32.500 0.048 0.000 0.814 157 K HN 0.509 nan 8.250 nan 0.000 0.503 158 L N -0.002 121.321 121.223 0.168 0.000 2.470 158 L HA 0.122 4.462 4.340 -0.000 0.000 0.243 158 L C 0.503 177.482 176.870 0.182 0.000 1.227 158 L CA -0.516 54.388 54.840 0.106 0.000 0.824 158 L CB 0.202 42.218 42.059 -0.073 0.000 1.175 158 L HN -0.086 nan 8.230 nan 0.000 0.503 159 A N 0.766 123.602 122.820 0.026 0.000 2.328 159 A HA 0.606 4.926 4.320 -0.000 0.000 0.318 159 A C -0.975 176.630 177.584 0.035 0.000 1.347 159 A CA -0.402 51.687 52.037 0.086 0.000 0.842 159 A CB -0.186 18.825 19.000 0.019 0.000 1.148 159 A HN 0.349 nan 8.150 nan 0.000 0.499 160 F N 1.194 121.138 119.950 -0.010 0.000 2.385 160 F HA 0.438 4.965 4.527 -0.000 0.000 0.336 160 F C 0.851 176.647 175.800 -0.006 0.000 1.100 160 F CA -0.361 57.633 58.000 -0.009 0.000 1.116 160 F CB 1.589 40.580 39.000 -0.015 0.000 1.166 160 F HN 0.500 nan 8.300 nan 0.000 0.511 161 K N 3.809 124.299 120.400 0.151 0.000 2.334 161 K HA 0.250 4.570 4.320 -0.000 0.000 0.265 161 K C -0.575 176.086 176.600 0.101 0.000 1.039 161 K CA -0.656 55.687 56.287 0.092 0.000 0.920 161 K CB 0.598 33.127 32.500 0.048 0.000 1.160 161 K HN 0.623 nan 8.250 nan 0.000 0.451 162 K N 2.096 122.545 120.400 0.082 0.000 2.322 162 K HA 0.053 4.373 4.320 -0.000 0.000 0.283 162 K C -0.754 175.867 176.600 0.035 0.000 1.042 162 K CA -0.034 56.288 56.287 0.057 0.000 0.958 162 K CB 1.011 33.529 32.500 0.029 0.000 0.984 162 K HN 0.413 nan 8.250 nan 0.000 0.473 163 S N 2.921 118.642 115.700 0.036 0.000 2.406 163 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 163 S C 0.373 174.951 174.600 -0.037 0.000 1.426 163 S CA -0.691 57.516 58.200 0.010 0.000 1.179 163 S CB 0.632 63.882 63.200 0.082 0.000 1.042 163 S HN 0.731 nan 8.310 nan 0.000 0.479 164 S N 3.454 119.117 115.700 -0.061 0.000 2.440 164 S HA -0.119 4.351 4.470 -0.000 0.000 0.240 164 S C 1.813 176.330 174.600 -0.138 0.000 1.014 164 S CA 1.170 59.326 58.200 -0.072 0.000 0.980 164 S CB -0.133 63.030 63.200 -0.061 0.000 0.775 164 S HN 0.795 nan 8.310 nan 0.000 0.499 165 K N -0.390 119.845 120.400 -0.275 0.000 2.288 165 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 165 K C 0.524 176.778 176.600 -0.578 0.000 1.048 165 K CA 1.066 57.063 56.287 -0.484 0.000 0.956 165 K CB 0.014 32.078 32.500 -0.727 0.000 0.746 165 K HN 0.386 nan 8.250 nan 0.000 0.461 166 Y N -0.276 120.000 120.300 -0.041 0.000 2.500 166 Y HA 0.148 4.698 4.550 -0.000 0.000 0.246 166 Y C -0.069 175.801 175.900 -0.050 0.000 1.146 166 Y CA -0.744 57.319 58.100 -0.062 0.000 1.230 166 Y CB 0.399 38.807 38.460 -0.087 0.000 1.214 166 Y HN 0.117 nan 8.280 nan 0.000 0.526 167 D N 0.185 120.618 120.400 0.054 0.000 2.811 167 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 167 D C -0.771 175.556 176.300 0.044 0.000 1.157 167 D CA 0.518 54.552 54.000 0.057 0.000 0.716 167 D CB -0.944 39.911 40.800 0.093 0.000 1.077 167 D HN 0.142 nan 8.370 nan 0.000 0.428 168 L N 0.614 121.873 121.223 0.059 0.000 2.322 168 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 168 L C -0.346 176.556 176.870 0.054 0.000 1.012 168 L CA -0.517 54.349 54.840 0.043 0.000 0.815 168 L CB 1.829 43.921 42.059 0.054 0.000 1.295 168 L HN 0.136 nan 8.230 nan 0.000 0.438 169 E N 1.876 122.120 120.200 0.073 0.000 2.542 169 E HA 0.393 4.743 4.350 -0.000 0.000 0.298 169 E C -1.623 175.140 176.600 0.273 0.000 0.980 169 E CA -0.493 55.992 56.400 0.142 0.000 0.792 169 E CB 0.756 30.498 29.700 0.070 0.000 1.463 169 E HN 0.771 nan 8.360 nan 0.000 0.389 170 C N 1.770 121.192 119.300 0.202 0.000 2.505 170 C HA 1.076 5.536 4.460 -0.000 0.000 0.358 170 C C 0.340 175.260 174.990 -0.117 0.000 1.226 170 C CA -0.548 58.528 59.018 0.097 0.000 1.900 170 C CB 0.636 28.397 27.740 0.035 0.000 2.306 170 C HN 0.776 nan 8.230 nan 0.000 0.512 171 A N 0.150 122.759 122.820 -0.351 0.000 2.581 171 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 171 A C -1.380 176.023 177.584 -0.301 0.000 1.119 171 A CA -0.477 51.236 52.037 -0.539 0.000 0.670 171 A CB 1.150 19.356 19.000 -1.323 0.000 1.280 171 A HN 0.980 nan 8.150 nan 0.000 0.425 172 Q N 0.393 120.052 119.800 -0.234 0.000 2.230 172 Q HA 0.639 4.979 4.340 -0.000 0.000 0.253 172 Q C -0.990 174.927 176.000 -0.139 0.000 0.919 172 Q CA -0.513 55.208 55.803 -0.136 0.000 0.908 172 Q CB 0.748 29.436 28.738 -0.084 0.000 1.245 172 Q HN 0.604 nan 8.270 nan 0.000 0.437 173 I N 6.173 126.685 120.570 -0.097 0.000 2.533 173 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 173 I C -1.817 174.244 176.117 -0.094 0.000 1.109 173 I CA -1.850 59.388 61.300 -0.104 0.000 1.412 173 I CB 0.450 38.405 38.000 -0.074 0.000 1.396 173 I HN 0.559 nan 8.210 nan 0.000 0.543 174 P HA -0.071 nan 4.420 nan 0.000 0.267 174 P C 1.076 178.344 177.300 -0.054 0.000 1.200 174 P CA -0.094 62.977 63.100 -0.048 0.000 0.772 174 P CB 0.973 32.664 31.700 -0.015 0.000 0.855 175 V N 2.475 122.422 119.914 0.056 0.000 2.317 175 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 175 V C 2.177 178.310 176.094 0.065 0.000 1.065 175 V CA 2.369 64.702 62.300 0.055 0.000 1.049 175 V CB -1.978 29.885 31.823 0.067 0.000 0.651 175 V HN 0.720 nan 8.190 nan 0.000 0.450 176 H N -0.176 118.892 119.070 -0.003 0.000 2.561 176 H HA 0.090 4.646 4.556 -0.000 0.000 0.278 176 H C 1.558 176.894 175.328 0.013 0.000 1.014 176 H CA 1.483 57.533 56.048 0.005 0.000 1.211 176 H CB -0.413 29.352 29.762 0.005 0.000 1.365 176 H HN 0.527 nan 8.280 nan 0.000 0.594 177 M N 0.086 119.463 119.600 -0.372 0.000 2.306 177 M HA 0.233 4.713 4.480 -0.000 0.000 0.292 177 M C 1.572 177.806 176.300 -0.110 0.000 1.018 177 M CA -0.112 55.026 55.300 -0.270 0.000 1.007 177 M CB 0.720 33.073 32.600 -0.412 0.000 1.510 177 M HN 0.047 nan 8.290 nan 0.000 0.537 178 R N 0.620 121.074 120.500 -0.075 0.000 2.189 178 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 178 R C 2.176 178.472 176.300 -0.007 0.000 1.092 178 R CA 1.663 57.745 56.100 -0.030 0.000 0.989 178 R CB -0.290 29.999 30.300 -0.019 0.000 0.876 178 R HN 0.367 nan 8.270 nan 0.000 0.457 179 S N 0.133 115.831 115.700 -0.003 0.000 2.603 179 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 179 S C 0.704 175.315 174.600 0.018 0.000 0.967 179 S CA 0.586 58.791 58.200 0.008 0.000 0.920 179 S CB 0.261 63.468 63.200 0.012 0.000 0.773 179 S HN 0.103 nan 8.310 nan 0.000 0.529 180 D N 1.639 122.056 120.400 0.028 0.000 2.363 180 D HA 0.472 5.112 4.640 -0.000 0.000 0.214 180 D C 0.825 177.174 176.300 0.081 0.000 1.093 180 D CA 0.161 54.197 54.000 0.060 0.000 0.837 180 D CB 0.611 41.470 40.800 0.099 0.000 0.948 180 D HN 0.552 nan 8.370 nan 0.000 0.507 181 A N 0.079 122.935 122.820 0.059 0.000 2.310 181 A HA 0.505 4.825 4.320 -0.000 0.000 0.260 181 A C 0.418 178.049 177.584 0.078 0.000 1.112 181 A CA -0.191 51.892 52.037 0.078 0.000 0.804 181 A CB 0.647 19.681 19.000 0.057 0.000 1.081 181 A HN 0.051 nan 8.150 nan 0.000 0.499 182 S N -0.815 114.948 115.700 0.106 0.000 2.521 182 S HA 0.461 4.931 4.470 -0.000 0.000 0.295 182 S C -0.494 174.155 174.600 0.082 0.000 1.098 182 S CA -0.753 57.516 58.200 0.115 0.000 0.999 182 S CB 0.571 63.915 63.200 0.240 0.000 1.034 182 S HN 0.599 nan 8.310 nan 0.000 0.483 183 K N 2.477 122.884 120.400 0.012 0.000 2.219 183 K HA 0.316 4.636 4.320 -0.000 0.000 0.258 183 K C -0.336 176.185 176.600 -0.132 0.000 1.008 183 K CA -0.218 56.002 56.287 -0.112 0.000 0.928 183 K CB 0.376 32.776 32.500 -0.167 0.000 0.983 183 K HN 0.671 nan 8.250 nan 0.000 0.484 184 Y N -1.871 118.239 120.300 -0.317 0.000 2.853 184 Y HA 0.740 5.290 4.550 -0.000 0.000 0.332 184 Y C 0.013 175.688 175.900 -0.375 0.000 1.229 184 Y CA -1.049 56.717 58.100 -0.557 0.000 1.177 184 Y CB 1.007 38.618 38.460 -1.415 0.000 1.435 184 Y HN 0.583 nan 8.280 nan 0.000 0.659 185 T N -1.943 112.522 114.554 -0.148 0.000 3.253 185 T HA 0.080 4.429 4.350 -0.000 0.000 0.398 185 T C -0.820 173.994 174.700 0.190 0.000 1.770 185 T CA -0.073 62.024 62.100 -0.004 0.000 1.100 185 T CB -0.033 68.828 68.868 -0.012 0.000 1.663 185 T HN 1.131 nan 8.240 nan 0.000 0.482 186 H N 2.556 121.741 119.070 0.191 0.000 2.329 186 H HA 0.389 4.945 4.556 -0.000 0.000 0.306 186 H C 0.701 176.132 175.328 0.173 0.000 1.062 186 H CA 1.376 57.560 56.048 0.226 0.000 1.364 186 H CB 0.119 29.996 29.762 0.192 0.000 1.409 186 H HN 0.695 nan 8.280 nan 0.000 0.519 187 E N 2.210 122.583 120.200 0.287 0.000 3.490 187 E HA -0.151 4.198 4.350 -0.000 0.000 0.232 187 E C -0.550 176.152 176.600 0.171 0.000 0.943 187 E CA 0.862 57.410 56.400 0.247 0.000 0.933 187 E CB -0.159 29.648 29.700 0.178 0.000 0.890 187 E HN 0.604 nan 8.360 nan 0.000 0.576 188 K N 2.850 123.347 120.400 0.160 0.000 2.865 188 K HA 0.336 4.656 4.320 -0.000 0.000 0.215 188 K C -2.821 174.013 176.600 0.391 0.000 1.120 188 K CA -1.516 54.925 56.287 0.256 0.000 1.037 188 K CB 1.263 33.687 32.500 -0.128 0.000 1.233 188 K HN 0.033 nan 8.250 nan 0.000 0.577 189 P HA 0.053 nan 4.420 nan 0.000 0.274 189 P C -0.476 177.012 177.300 0.313 0.000 1.231 189 P CA -0.139 63.117 63.100 0.260 0.000 0.790 189 P CB 0.797 32.595 31.700 0.162 0.000 0.951 190 E N 0.287 120.570 120.200 0.138 0.000 2.502 190 E HA 0.311 4.661 4.350 -0.000 0.000 0.261 190 E C 0.733 177.404 176.600 0.118 0.000 0.974 190 E CA 0.855 57.284 56.400 0.048 0.000 0.936 190 E CB -0.011 29.635 29.700 -0.089 0.000 0.926 190 E HN 0.756 nan 8.360 nan 0.000 0.459 191 G N 2.267 111.157 108.800 0.151 0.000 2.345 191 G HA2 0.023 3.983 3.960 -0.000 0.000 0.285 191 G HA3 0.023 3.983 3.960 -0.000 0.000 0.285 191 G C -1.737 173.203 174.900 0.067 0.000 1.297 191 G CA -1.026 44.131 45.100 0.094 0.000 0.875 191 G HN 0.537 nan 8.290 nan 0.000 0.506 192 H N -0.533 118.570 119.070 0.055 0.000 2.458 192 H HA 0.706 5.261 4.556 -0.000 0.000 0.330 192 H C -0.737 174.560 175.328 -0.052 0.000 1.111 192 H CA 0.057 56.181 56.048 0.127 0.000 1.245 192 H CB 1.168 30.989 29.762 0.099 0.000 1.456 192 H HN 0.460 nan 8.280 nan 0.000 0.488 193 Y N 0.448 120.910 120.300 0.270 0.000 2.602 193 Y HA 0.337 4.887 4.550 -0.001 0.000 0.330 193 Y C 0.376 176.423 175.900 0.246 0.000 1.114 193 Y CA -1.115 57.128 58.100 0.239 0.000 1.182 193 Y CB 1.170 39.771 38.460 0.236 0.000 1.305 193 Y HN 0.604 nan 8.280 nan 0.000 0.502 194 N N 1.253 120.189 118.700 0.395 0.000 2.417 194 N HA 0.279 5.019 4.740 -0.000 0.000 0.300 194 N C -1.348 174.432 175.510 0.449 0.000 1.102 194 N CA -0.397 52.874 53.050 0.369 0.000 0.886 194 N CB 2.228 40.892 38.487 0.296 0.000 1.203 194 N HN 0.775 nan 8.380 nan 0.000 0.496 195 W N 1.900 123.288 121.300 0.146 0.000 3.137 195 W HA 0.263 4.923 4.660 0.000 0.000 0.324 195 W C 0.495 177.058 176.519 0.075 0.000 1.253 195 W CA -0.447 56.941 57.345 0.072 0.000 1.183 195 W CB -0.105 29.341 29.460 -0.023 0.000 1.424 195 W HN 0.657 nan 8.180 nan 0.000 0.566 196 H N 0.846 119.649 119.070 -0.445 0.000 2.472 196 H HA -0.206 4.350 4.556 -0.000 0.000 0.296 196 H C 0.663 175.702 175.328 -0.481 0.000 1.120 196 H CA 2.642 58.371 56.048 -0.531 0.000 1.250 196 H CB 0.102 29.455 29.762 -0.682 0.000 1.366 196 H HN 0.594 nan 8.280 nan 0.000 0.524 197 H N -1.409 117.031 119.070 -1.050 0.000 2.575 197 H HA 0.227 4.783 4.556 -0.000 0.000 0.267 197 H C 1.139 176.364 175.328 -0.171 0.000 0.966 197 H CA -0.308 55.370 56.048 -0.617 0.000 1.165 197 H CB 1.083 30.521 29.762 -0.539 0.000 1.433 197 H HN 0.473 nan 8.280 nan 0.000 0.544 198 G N 0.420 109.295 108.800 0.125 0.000 2.553 198 G HA2 0.335 4.295 3.960 -0.000 0.000 0.106 198 G HA3 0.335 4.295 3.960 -0.000 0.000 0.106 198 G C -1.554 173.566 174.900 0.367 0.000 1.126 198 G CA -0.254 44.988 45.100 0.236 0.000 1.075 198 G HN 0.264 nan 8.290 nan 0.000 0.472 199 A N -0.286 122.745 122.820 0.352 0.000 2.318 199 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 199 A C -0.272 177.522 177.584 0.351 0.000 1.159 199 A CA -0.394 51.852 52.037 0.348 0.000 0.799 199 A CB 1.597 20.756 19.000 0.266 0.000 1.194 199 A HN 1.443 nan 8.150 nan 0.000 0.479 200 V N 2.061 122.163 119.914 0.312 0.000 2.863 200 V HA 0.428 4.548 4.120 -0.000 0.000 0.307 200 V C 0.388 176.654 176.094 0.286 0.000 1.061 200 V CA -0.434 61.979 62.300 0.188 0.000 1.024 200 V CB 1.524 33.386 31.823 0.066 0.000 1.049 200 V HN 0.973 nan 8.190 nan 0.000 0.471 201 Q N 1.519 121.416 119.800 0.161 0.000 2.345 201 Q HA 0.493 4.833 4.340 -0.000 0.000 0.268 201 Q C -2.172 173.878 176.000 0.083 0.000 1.054 201 Q CA -0.679 55.079 55.803 -0.075 0.000 0.835 201 Q CB 2.182 30.777 28.738 -0.240 0.000 1.339 201 Q HN 0.716 nan 8.270 nan 0.000 0.447 202 Y N 1.853 122.057 120.300 -0.159 0.000 2.386 202 Y HA 0.542 5.092 4.550 0.001 0.000 0.334 202 Y C -1.495 174.275 175.900 -0.216 0.000 1.002 202 Y CA -0.336 57.576 58.100 -0.313 0.000 1.068 202 Y CB 1.745 39.898 38.460 -0.511 0.000 1.203 202 Y HN 0.701 nan 8.280 nan 0.000 0.443 203 S N 2.323 117.641 115.700 -0.636 0.000 2.565 203 S HA 0.542 5.012 4.470 -0.000 0.000 0.274 203 S C 0.036 174.341 174.600 -0.492 0.000 1.144 203 S CA -0.518 57.363 58.200 -0.531 0.000 0.849 203 S CB 0.966 64.013 63.200 -0.254 0.000 1.103 203 S HN 1.905 nan 8.310 nan 0.000 0.455 204 G N 0.631 109.200 108.800 -0.384 0.000 2.341 204 G HA2 0.224 4.184 3.960 -0.000 0.000 0.292 204 G HA3 0.224 4.184 3.960 -0.000 0.000 0.292 204 G C 1.449 176.187 174.900 -0.270 0.000 1.021 204 G CA 0.855 45.801 45.100 -0.256 0.000 0.905 204 G HN 2.617 nan 8.290 nan 0.000 0.508 205 G N -1.681 106.861 108.800 -0.431 0.000 2.283 205 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.280 205 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.280 205 G C 0.240 175.104 174.900 -0.059 0.000 1.029 205 G CA 1.198 46.160 45.100 -0.232 0.000 0.840 205 G HN 1.206 nan 8.290 nan 0.000 0.505 206 R N -1.706 118.693 120.500 -0.168 0.000 2.584 206 R HA 0.545 4.885 4.340 -0.000 0.000 0.276 206 R C -1.025 175.297 176.300 0.038 0.000 1.046 206 R CA -0.852 55.254 56.100 0.010 0.000 0.906 206 R CB 1.188 31.473 30.300 -0.025 0.000 1.215 206 R HN 0.052 nan 8.270 nan 0.000 0.449 207 F N 1.237 121.273 119.950 0.143 0.000 2.408 207 F HA 0.431 4.958 4.527 0.001 0.000 0.344 207 F C 0.874 176.657 175.800 -0.029 0.000 1.112 207 F CA 0.014 58.037 58.000 0.037 0.000 1.096 207 F CB 1.958 40.867 39.000 -0.152 0.000 1.129 207 F HN 0.428 nan 8.300 nan 0.000 0.486 208 T N 2.004 116.643 114.554 0.141 0.000 2.883 208 T HA 0.895 5.245 4.350 -0.000 0.000 0.296 208 T C -0.728 174.005 174.700 0.055 0.000 1.117 208 T CA -0.808 61.335 62.100 0.071 0.000 1.006 208 T CB 1.979 70.877 68.868 0.050 0.000 1.191 208 T HN 0.602 nan 8.240 nan 0.000 0.508 209 I N -2.494 118.112 120.570 0.060 0.000 3.102 209 I HA 0.716 4.886 4.170 -0.000 0.000 0.310 209 I C -3.029 173.162 176.117 0.124 0.000 1.246 209 I CA -3.265 58.087 61.300 0.088 0.000 0.979 209 I CB 2.433 40.461 38.000 0.047 0.000 1.267 209 I HN 0.372 nan 8.210 nan 0.000 0.451 210 P HA 0.059 nan 4.420 nan 0.000 0.267 210 P C -0.176 177.207 177.300 0.139 0.000 1.209 210 P CA 0.305 63.481 63.100 0.128 0.000 0.763 210 P CB 0.454 32.229 31.700 0.125 0.000 0.816 211 T N 2.851 117.479 114.554 0.123 0.000 2.946 211 T HA 0.276 4.626 4.350 -0.000 0.000 0.311 211 T C 1.528 176.306 174.700 0.129 0.000 1.063 211 T CA 1.718 63.901 62.100 0.139 0.000 1.139 211 T CB -0.087 68.849 68.868 0.114 0.000 0.994 211 T HN 0.798 nan 8.240 nan 0.000 0.547 212 G N 1.850 110.740 108.800 0.150 0.000 2.279 212 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 212 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 212 G C 0.764 175.721 174.900 0.096 0.000 1.015 212 G CA 0.034 45.201 45.100 0.111 0.000 0.621 212 G HN 1.156 nan 8.290 nan 0.000 0.506 213 A N 0.633 123.540 122.820 0.146 0.000 2.416 213 A HA 0.652 4.971 4.320 -0.000 0.000 0.252 213 A C 1.066 178.852 177.584 0.337 0.000 1.353 213 A CA 1.362 53.517 52.037 0.196 0.000 0.996 213 A CB -0.688 18.473 19.000 0.268 0.000 0.961 213 A HN 2.065 nan 8.150 nan 0.000 0.523 214 G N 0.872 109.751 108.800 0.132 0.000 2.078 214 G HA2 0.449 4.409 3.960 -0.000 0.000 0.297 214 G HA3 0.449 4.409 3.960 -0.000 0.000 0.297 214 G C -0.891 173.662 174.900 -0.577 0.000 1.370 214 G CA -0.803 44.205 45.100 -0.153 0.000 1.222 214 G HN 0.189 nan 8.290 nan 0.000 0.586 215 K N 1.989 122.093 120.400 -0.494 0.000 2.185 215 K HA 0.665 4.985 4.320 -0.000 0.000 0.240 215 K C -2.959 173.336 176.600 -0.508 0.000 0.983 215 K CA -2.413 53.655 56.287 -0.365 0.000 0.873 215 K CB 1.760 34.205 32.500 -0.092 0.000 1.118 215 K HN 0.118 nan 8.250 nan 0.000 0.441 216 P HA 0.002 nan 4.420 nan 0.000 0.264 216 P C 0.365 177.733 177.300 0.113 0.000 1.183 216 P CA 1.345 64.597 63.100 0.253 0.000 0.763 216 P CB 0.163 32.038 31.700 0.292 0.000 0.807 217 G N 2.228 111.138 108.800 0.183 0.000 2.145 217 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.176 217 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.176 217 G C 0.294 175.308 174.900 0.191 0.000 1.013 217 G CA -0.284 44.906 45.100 0.151 0.000 0.689 217 G HN 0.501 nan 8.290 nan 0.000 0.506 218 D N -0.007 120.506 120.400 0.188 0.000 2.520 218 D HA 0.198 4.838 4.640 -0.000 0.000 0.223 218 D C 1.098 177.580 176.300 0.304 0.000 1.186 218 D CA 0.258 54.354 54.000 0.160 0.000 0.821 218 D CB 0.579 41.356 40.800 -0.039 0.000 1.072 218 D HN 0.273 nan 8.370 nan 0.000 0.518 219 S N -0.603 115.325 115.700 0.380 0.000 2.568 219 S HA 0.360 4.830 4.470 -0.000 0.000 0.282 219 S C 1.510 176.267 174.600 0.262 0.000 1.338 219 S CA 0.968 59.381 58.200 0.355 0.000 1.045 219 S CB 1.166 64.596 63.200 0.383 0.000 0.873 219 S HN 0.465 nan 8.310 nan 0.000 0.516 220 G N 2.482 111.387 108.800 0.175 0.000 2.253 220 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 220 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 220 G C 0.058 175.025 174.900 0.112 0.000 0.998 220 G CA -0.153 45.033 45.100 0.143 0.000 0.621 220 G HN 0.664 nan 8.290 nan 0.000 0.524 221 R N 2.068 122.620 120.500 0.086 0.000 2.489 221 R HA 0.359 4.699 4.340 -0.000 0.000 0.287 221 R C -2.104 174.172 176.300 -0.040 0.000 1.053 221 R CA -0.725 55.336 56.100 -0.064 0.000 1.036 221 R CB 0.645 30.857 30.300 -0.147 0.000 0.966 221 R HN 0.287 nan 8.270 nan 0.000 0.432 222 P HA 0.216 nan 4.420 nan 0.000 0.279 222 P C -0.546 176.495 177.300 -0.432 0.000 1.252 222 P CA -0.271 62.611 63.100 -0.363 0.000 0.811 222 P CB 1.041 32.367 31.700 -0.624 0.000 1.035 223 I N 1.937 122.250 120.570 -0.428 0.000 2.382 223 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 223 I C 0.048 176.026 176.117 -0.231 0.000 1.007 223 I CA -0.686 60.456 61.300 -0.265 0.000 1.142 223 I CB 0.430 38.189 38.000 -0.401 0.000 1.289 223 I HN 0.140 nan 8.210 nan 0.000 0.453 224 F N 3.858 123.898 119.950 0.150 0.000 2.380 224 F HA 0.332 4.859 4.527 -0.000 0.000 0.321 224 F C 0.829 176.780 175.800 0.252 0.000 1.103 224 F CA -0.523 57.573 58.000 0.160 0.000 1.067 224 F CB 0.556 39.623 39.000 0.111 0.000 1.265 224 F HN 0.463 nan 8.300 nan 0.000 0.517 225 D N -0.778 119.881 120.400 0.432 0.000 2.541 225 D HA 0.206 4.846 4.640 -0.000 0.000 0.276 225 D C 0.178 176.566 176.300 0.146 0.000 1.190 225 D CA -0.388 53.773 54.000 0.269 0.000 1.095 225 D CB 0.081 41.011 40.800 0.218 0.000 1.173 225 D HN 0.208 nan 8.370 nan 0.000 0.604 226 N N -1.384 117.342 118.700 0.043 0.000 2.422 226 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 226 N C 0.507 176.025 175.510 0.013 0.000 1.080 226 N CA 0.348 53.412 53.050 0.023 0.000 0.893 226 N CB 0.115 38.597 38.487 -0.008 0.000 0.973 226 N HN 0.320 nan 8.380 nan 0.000 0.456 227 K N -0.503 119.912 120.400 0.025 0.000 2.372 227 K HA 0.201 4.521 4.320 -0.000 0.000 0.200 227 K C 0.587 177.182 176.600 -0.008 0.000 1.022 227 K CA 0.142 56.431 56.287 0.003 0.000 1.125 227 K CB 0.506 33.010 32.500 0.006 0.000 0.855 227 K HN 0.144 nan 8.250 nan 0.000 0.524 228 G N 1.810 110.615 108.800 0.009 0.000 2.179 228 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 228 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 228 G C -0.087 174.892 174.900 0.132 0.000 0.977 228 G CA 0.021 45.085 45.100 -0.059 0.000 0.641 228 G HN 0.253 nan 8.290 nan 0.000 0.533 229 R N 0.157 120.750 120.500 0.155 0.000 2.489 229 R HA 0.460 4.800 4.340 -0.000 0.000 0.287 229 R C 0.778 177.249 176.300 0.285 0.000 1.053 229 R CA -0.175 56.018 56.100 0.156 0.000 1.036 229 R CB 0.998 31.331 30.300 0.055 0.000 0.966 229 R HN 0.127 nan 8.270 nan 0.000 0.432 230 V N 4.619 124.683 119.914 0.251 0.000 2.585 230 V HA -0.056 4.063 4.120 -0.000 0.000 0.296 230 V C 1.050 177.206 176.094 0.104 0.000 1.035 230 V CA 0.350 62.727 62.300 0.128 0.000 1.084 230 V CB 1.187 33.055 31.823 0.075 0.000 0.953 230 V HN 0.678 nan 8.190 nan 0.000 0.483 231 V N 3.528 123.500 119.914 0.097 0.000 3.212 231 V HA 0.532 4.652 4.120 -0.000 0.000 0.244 231 V C 0.670 176.844 176.094 0.134 0.000 1.151 231 V CA 1.118 63.484 62.300 0.110 0.000 1.119 231 V CB 0.149 31.971 31.823 -0.001 0.000 0.838 231 V HN 0.988 nan 8.190 nan 0.000 0.470 232 A N -0.509 122.293 122.820 -0.029 0.000 2.564 232 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 232 A C -1.853 175.603 177.584 -0.213 0.000 1.102 232 A CA -0.422 51.485 52.037 -0.216 0.000 0.660 232 A CB 1.271 19.908 19.000 -0.605 0.000 1.283 232 A HN 0.069 nan 8.150 nan 0.000 0.430 233 I N 0.815 121.231 120.570 -0.258 0.000 2.478 233 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 233 I C -0.641 175.399 176.117 -0.128 0.000 1.042 233 I CA -0.932 60.274 61.300 -0.156 0.000 1.067 233 I CB 2.054 39.984 38.000 -0.116 0.000 1.233 233 I HN 0.405 nan 8.210 nan 0.000 0.431 234 V N 6.942 126.828 119.914 -0.046 0.000 2.585 234 V HA 0.103 4.223 4.120 -0.000 0.000 0.296 234 V C 0.922 177.106 176.094 0.149 0.000 1.035 234 V CA 0.350 62.681 62.300 0.051 0.000 1.084 234 V CB 1.080 33.018 31.823 0.192 0.000 0.953 234 V HN 0.677 nan 8.190 nan 0.000 0.483 235 L N 3.188 124.495 121.223 0.140 0.000 2.526 235 L HA 0.563 4.903 4.340 -0.000 0.000 0.210 235 L C 1.008 178.001 176.870 0.205 0.000 1.048 235 L CA 0.839 55.806 54.840 0.213 0.000 0.852 235 L CB 0.431 42.564 42.059 0.123 0.000 1.128 235 L HN 0.833 nan 8.230 nan 0.000 0.482 236 G N -1.009 107.768 108.800 -0.039 0.000 2.430 236 G HA2 0.509 4.469 3.960 -0.000 0.000 0.300 236 G HA3 0.509 4.469 3.960 -0.000 0.000 0.300 236 G C -1.758 172.551 174.900 -0.985 0.000 1.330 236 G CA 0.044 44.799 45.100 -0.575 0.000 0.813 236 G HN 0.072 nan 8.290 nan 0.000 0.487 237 G N -1.437 106.442 108.800 -1.535 0.000 2.682 237 G HA2 0.754 4.714 3.960 -0.000 0.000 0.300 237 G HA3 0.754 4.714 3.960 -0.000 0.000 0.300 237 G C -0.647 173.966 174.900 -0.477 0.000 1.391 237 G CA 0.399 44.960 45.100 -0.898 0.000 0.990 237 G HN 1.615 nan 8.290 nan 0.000 0.501 238 A N 1.729 124.407 122.820 -0.237 0.000 2.294 238 A HA 0.497 4.816 4.320 -0.000 0.000 0.316 238 A C 0.465 178.016 177.584 -0.055 0.000 1.359 238 A CA -0.675 51.282 52.037 -0.133 0.000 0.956 238 A CB -0.017 18.924 19.000 -0.098 0.000 1.155 238 A HN 0.734 nan 8.150 nan 0.000 0.544 239 N N 2.631 121.314 118.700 -0.028 0.000 2.452 239 N HA 0.054 4.794 4.740 -0.000 0.000 0.266 239 N C -0.446 175.073 175.510 0.014 0.000 1.175 239 N CA 0.178 53.242 53.050 0.022 0.000 0.945 239 N CB 0.469 38.983 38.487 0.045 0.000 1.063 239 N HN 0.659 nan 8.380 nan 0.000 0.472 240 E N 3.245 123.459 120.200 0.024 0.000 3.846 240 E HA 0.227 4.577 4.350 -0.000 0.000 0.216 240 E C 0.868 177.484 176.600 0.027 0.000 1.092 240 E CA -0.487 55.923 56.400 0.017 0.000 1.370 240 E CB 0.766 30.473 29.700 0.011 0.000 1.227 240 E HN 0.939 nan 8.360 nan 0.000 0.442 241 G N 1.363 110.182 108.800 0.032 0.000 2.595 241 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.297 241 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.297 241 G C 1.311 176.239 174.900 0.046 0.000 1.181 241 G CA 0.419 45.540 45.100 0.035 0.000 0.963 241 G HN 0.351 nan 8.290 nan 0.000 0.541 242 S N 1.161 116.886 115.700 0.042 0.000 2.368 242 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 242 S C 1.285 175.922 174.600 0.062 0.000 1.030 242 S CA 1.842 60.072 58.200 0.049 0.000 0.999 242 S CB -0.121 63.104 63.200 0.043 0.000 0.844 242 S HN 0.678 nan 8.310 nan 0.000 0.459 243 R N 0.157 120.692 120.500 0.058 0.000 2.750 243 R HA 0.511 4.851 4.340 -0.000 0.000 0.281 243 R C -1.177 175.164 176.300 0.067 0.000 0.972 243 R CA -0.313 55.828 56.100 0.069 0.000 0.912 243 R CB 1.740 32.075 30.300 0.059 0.000 1.187 243 R HN -0.050 nan 8.270 nan 0.000 0.464 244 T N 1.351 115.958 114.554 0.088 0.000 2.771 244 T HA 0.414 4.763 4.350 -0.000 0.000 0.281 244 T C -0.424 174.311 174.700 0.058 0.000 0.982 244 T CA -0.429 61.721 62.100 0.082 0.000 0.978 244 T CB 1.388 70.351 68.868 0.158 0.000 0.930 244 T HN 0.647 nan 8.240 nan 0.000 0.447 245 A N 4.564 127.396 122.820 0.019 0.000 2.362 245 A HA 0.599 4.919 4.320 -0.000 0.000 0.276 245 A C 0.087 177.662 177.584 -0.016 0.000 1.153 245 A CA -0.471 51.573 52.037 0.013 0.000 0.813 245 A CB -0.065 18.934 19.000 -0.002 0.000 1.081 245 A HN 0.864 nan 8.150 nan 0.000 0.507 246 L N 2.024 123.253 121.223 0.011 0.000 2.397 246 L HA 0.283 4.623 4.340 -0.000 0.000 0.271 246 L C 0.968 177.808 176.870 -0.051 0.000 1.148 246 L CA -0.135 54.684 54.840 -0.036 0.000 0.825 246 L CB 1.374 43.402 42.059 -0.052 0.000 1.117 246 L HN 0.661 nan 8.230 nan 0.000 0.456 247 S N 2.783 118.413 115.700 -0.116 0.000 2.410 247 S HA 0.567 5.037 4.470 -0.000 0.000 0.304 247 S C -0.378 174.178 174.600 -0.074 0.000 1.095 247 S CA -0.734 57.409 58.200 -0.095 0.000 1.089 247 S CB 0.288 63.400 63.200 -0.147 0.000 0.968 247 S HN 0.398 nan 8.310 nan 0.000 0.480 248 V N 2.792 122.663 119.914 -0.071 0.000 3.126 248 V HA 0.797 4.917 4.120 -0.000 0.000 0.314 248 V C -0.569 175.436 176.094 -0.148 0.000 1.138 248 V CA -0.876 61.348 62.300 -0.126 0.000 1.034 248 V CB 1.702 33.392 31.823 -0.221 0.000 1.075 248 V HN 0.395 nan 8.190 nan 0.000 0.442 249 V N 1.384 121.155 119.914 -0.239 0.000 2.370 249 V HA 0.700 4.820 4.120 -0.000 0.000 0.283 249 V C 0.129 175.899 176.094 -0.541 0.000 1.023 249 V CA 0.289 62.371 62.300 -0.363 0.000 0.857 249 V CB 1.370 32.953 31.823 -0.400 0.000 0.985 249 V HN 1.179 nan 8.190 nan 0.000 0.443 250 T N 3.989 118.230 114.554 -0.522 0.000 2.903 250 T HA 0.502 4.851 4.350 -0.000 0.000 0.299 250 T C -0.998 173.446 174.700 -0.427 0.000 1.093 250 T CA -0.510 61.324 62.100 -0.443 0.000 1.002 250 T CB 1.616 70.406 68.868 -0.131 0.000 1.127 250 T HN 0.545 nan 8.240 nan 0.000 0.488 251 W N 3.279 124.546 121.300 -0.055 0.000 2.449 251 W HA 0.452 5.111 4.660 -0.001 0.000 0.331 251 W C 0.245 176.888 176.519 0.206 0.000 1.119 251 W CA -0.702 56.649 57.345 0.010 0.000 1.240 251 W CB 0.870 30.349 29.460 0.032 0.000 1.251 251 W HN 0.662 nan 8.180 nan 0.000 0.576 252 N N 1.742 120.684 118.700 0.402 0.000 2.295 252 N HA 0.129 4.869 4.740 -0.000 0.000 0.293 252 N C 0.450 176.076 175.510 0.194 0.000 1.040 252 N CA -0.574 52.671 53.050 0.325 0.000 0.840 252 N CB 2.477 41.056 38.487 0.153 0.000 1.468 252 N HN 0.443 nan 8.380 nan 0.000 0.478 253 K N 1.347 121.814 120.400 0.113 0.000 2.317 253 K HA -0.313 4.007 4.320 -0.000 0.000 0.211 253 K C 0.424 177.084 176.600 0.101 0.000 1.018 253 K CA 2.605 58.950 56.287 0.096 0.000 0.925 253 K CB -0.008 32.498 32.500 0.010 0.000 0.877 253 K HN 0.571 nan 8.250 nan 0.000 0.490 254 D N -0.855 119.589 120.400 0.075 0.000 2.201 254 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 254 D C 0.776 177.123 176.300 0.079 0.000 0.961 254 D CA 1.335 55.374 54.000 0.066 0.000 0.861 254 D CB 0.234 41.057 40.800 0.039 0.000 0.997 254 D HN 0.304 nan 8.370 nan 0.000 0.486 255 M N -2.153 117.495 119.600 0.079 0.000 3.331 255 M HA 0.353 4.833 4.480 -0.000 0.000 0.281 255 M C -0.805 175.485 176.300 -0.017 0.000 1.338 255 M CA -1.119 54.206 55.300 0.042 0.000 0.827 255 M CB 1.439 34.035 32.600 -0.006 0.000 1.674 255 M HN -0.363 nan 8.290 nan 0.000 0.477 256 V N 0.928 120.721 119.914 -0.201 0.000 2.881 256 V HA 0.776 4.896 4.120 -0.000 0.000 0.303 256 V C -0.370 175.362 176.094 -0.603 0.000 1.070 256 V CA 0.455 62.447 62.300 -0.514 0.000 1.074 256 V CB 1.563 32.998 31.823 -0.646 0.000 1.012 256 V HN 1.016 nan 8.190 nan 0.000 0.482 257 T N 4.897 119.105 114.554 -0.577 0.000 2.816 257 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 257 T C -1.010 173.522 174.700 -0.281 0.000 1.230 257 T CA -0.747 61.126 62.100 -0.377 0.000 1.007 257 T CB 1.682 70.466 68.868 -0.140 0.000 1.289 257 T HN 0.575 nan 8.240 nan 0.000 0.508 258 R N 1.579 122.047 120.500 -0.054 0.000 2.500 258 R HA 0.551 4.891 4.340 -0.000 0.000 0.299 258 R C -1.930 174.374 176.300 0.008 0.000 1.038 258 R CA -0.395 55.703 56.100 -0.005 0.000 0.903 258 R CB 1.146 31.533 30.300 0.145 0.000 1.177 258 R HN 0.533 nan 8.270 nan 0.000 0.455 259 V N 4.059 123.964 119.914 -0.016 0.000 2.370 259 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 259 V C 0.006 176.094 176.094 -0.010 0.000 1.029 259 V CA -0.328 61.975 62.300 0.004 0.000 0.870 259 V CB 1.675 33.517 31.823 0.032 0.000 0.984 259 V HN 0.687 nan 8.190 nan 0.000 0.451 260 T N 6.917 121.462 114.554 -0.016 0.000 2.934 260 T HA 0.399 4.749 4.350 -0.000 0.000 0.328 260 T C -2.486 172.189 174.700 -0.042 0.000 1.068 260 T CA -0.976 61.100 62.100 -0.040 0.000 1.018 260 T CB 1.470 70.310 68.868 -0.046 0.000 1.009 260 T HN 0.421 nan 8.240 nan 0.000 0.471 261 P HA 0.107 nan 4.420 nan 0.000 0.267 261 P C 0.128 177.395 177.300 -0.056 0.000 1.200 261 P CA -0.429 62.644 63.100 -0.045 0.000 0.772 261 P CB 0.524 32.196 31.700 -0.047 0.000 0.855 262 E N 1.658 121.831 120.200 -0.044 0.000 2.558 262 E HA 0.141 4.491 4.350 -0.000 0.000 0.255 262 E C 0.812 177.379 176.600 -0.054 0.000 0.968 262 E CA 0.781 57.154 56.400 -0.044 0.000 0.939 262 E CB -0.565 29.116 29.700 -0.032 0.000 0.921 262 E HN 0.755 nan 8.360 nan 0.000 0.477 263 G N 3.392 112.155 108.800 -0.061 0.000 2.160 263 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 263 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 263 G C 0.024 174.863 174.900 -0.100 0.000 1.022 263 G CA 0.242 45.301 45.100 -0.068 0.000 0.741 263 G HN 0.508 nan 8.290 nan 0.000 0.508 264 S N -0.226 115.397 115.700 -0.128 0.000 2.549 264 S HA 0.418 4.888 4.470 -0.000 0.000 0.279 264 S C 0.315 174.775 174.600 -0.232 0.000 1.321 264 S CA -0.035 58.044 58.200 -0.201 0.000 1.054 264 S CB 1.516 64.590 63.200 -0.210 0.000 0.899 264 S HN 0.442 nan 8.310 nan 0.000 0.497 265 E N 2.207 122.212 120.200 -0.326 0.000 2.046 265 E HA 0.098 4.448 4.350 -0.000 0.000 0.279 265 E C -0.224 176.086 176.600 -0.484 0.000 0.989 265 E CA -0.284 55.926 56.400 -0.315 0.000 0.798 265 E CB 0.526 30.079 29.700 -0.245 0.000 1.086 265 E HN 0.579 nan 8.360 nan 0.000 0.399 266 E N 4.996 124.987 120.200 -0.349 0.000 2.383 266 E HA -0.076 4.274 4.350 -0.000 0.000 0.257 266 E C -0.354 176.101 176.600 -0.241 0.000 1.079 266 E CA -0.306 55.866 56.400 -0.379 0.000 0.934 266 E CB 0.379 29.813 29.700 -0.444 0.000 0.978 266 E HN 0.424 nan 8.360 nan 0.000 0.462 267 W N 0.000 121.288 121.300 -0.020 0.000 2.388 267 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 267 W CA 0.000 57.396 57.345 0.085 0.000 1.226 267 W CB 0.000 29.551 29.460 0.152 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535