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 1vcq_1_B 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 4.570 nan 0.000 0.325 119 c C 0.000 174.014 174.090 -0.127 0.000 1.270 119 c CA 0.000 56.289 56.329 -0.066 0.000 1.963 119 c CB 0.000 42.552 42.510 0.070 0.000 2.134 120 I N 2.862 123.337 120.570 -0.158 0.000 2.496 120 I HA 0.562 4.730 4.170 -0.004 0.000 0.285 120 I C -0.493 175.490 176.117 -0.223 0.000 1.080 120 I CA 0.516 61.779 61.300 -0.063 0.000 1.404 120 I CB -0.041 37.928 38.000 -0.053 0.000 1.403 120 I HN 0.188 nan 8.210 nan 0.000 0.539 121 F N 3.809 123.855 119.950 0.161 0.000 2.557 121 F HA 0.340 4.865 4.527 -0.004 0.000 0.316 121 F C 0.096 175.951 175.800 0.092 0.000 1.141 121 F CA -0.978 57.091 58.000 0.114 0.000 0.922 121 F CB 1.588 40.635 39.000 0.079 0.000 1.194 121 F HN 0.535 nan 8.300 nan 0.000 0.443 122 E N 1.899 122.217 120.200 0.197 0.000 2.338 122 E HA 0.376 4.724 4.350 -0.004 0.000 0.272 122 E C -0.995 175.542 176.600 -0.104 0.000 1.029 122 E CA -0.533 55.793 56.400 -0.123 0.000 0.872 122 E CB 1.793 31.345 29.700 -0.247 0.000 1.015 122 E HN 0.316 nan 8.360 nan 0.000 0.417 123 V N 4.280 124.074 119.914 -0.201 0.000 2.258 123 V HA 0.099 4.216 4.120 -0.004 0.000 0.258 123 V C 0.284 176.303 176.094 -0.125 0.000 1.121 123 V CA -0.383 61.835 62.300 -0.137 0.000 0.942 123 V CB -0.224 31.514 31.823 -0.142 0.000 1.170 123 V HN 0.591 nan 8.190 nan 0.000 0.487 124 K N 2.135 122.488 120.400 -0.078 0.000 2.258 124 K HA 0.342 4.659 4.320 -0.004 0.000 0.264 124 K C -0.295 176.332 176.600 0.045 0.000 1.007 124 K CA -0.362 55.906 56.287 -0.033 0.000 0.941 124 K CB 0.450 32.934 32.500 -0.027 0.000 0.966 124 K HN 0.642 nan 8.250 nan 0.000 0.480 125 H N 1.843 120.872 119.070 -0.067 0.000 3.177 125 H HA 0.114 4.668 4.556 -0.004 0.000 0.314 125 H C -1.244 174.060 175.328 -0.039 0.000 1.059 125 H CA -0.482 55.533 56.048 -0.054 0.000 1.515 125 H CB 0.040 29.770 29.762 -0.053 0.000 1.672 125 H HN 0.749 nan 8.280 nan 0.000 0.514 126 E N 3.661 123.762 120.200 -0.166 0.000 2.297 126 E HA -0.246 4.102 4.350 -0.004 0.000 0.228 126 E C 0.869 177.384 176.600 -0.141 0.000 1.213 126 E CA 0.927 57.200 56.400 -0.212 0.000 0.712 126 E CB -1.314 28.156 29.700 -0.384 0.000 1.202 126 E HN 1.200 nan 8.360 nan 0.000 0.376 127 G N -0.164 108.590 108.800 -0.077 0.000 2.184 127 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.264 127 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.264 127 G C 0.228 175.099 174.900 -0.049 0.000 0.975 127 G CA 0.838 45.906 45.100 -0.053 0.000 0.642 127 G HN 0.199 nan 8.290 nan 0.000 0.536 128 K N 0.721 121.086 120.400 -0.059 0.000 2.265 128 K HA 0.606 4.924 4.320 -0.004 0.000 0.267 128 K C 0.356 176.940 176.600 -0.027 0.000 0.994 128 K CA -0.522 55.741 56.287 -0.040 0.000 0.860 128 K CB 1.749 34.221 32.500 -0.045 0.000 1.099 128 K HN 0.134 nan 8.250 nan 0.000 0.448 129 V N 3.960 123.847 119.914 -0.045 0.000 2.479 129 V HA 0.043 4.161 4.120 -0.004 0.000 0.281 129 V C 1.185 177.227 176.094 -0.088 0.000 1.031 129 V CA 0.343 62.583 62.300 -0.100 0.000 1.038 129 V CB 0.577 32.318 31.823 -0.136 0.000 0.981 129 V HN 1.024 nan 8.190 nan 0.000 0.478 130 T N 0.671 115.164 114.554 -0.101 0.000 2.985 130 T HA 0.544 4.892 4.350 -0.004 0.000 0.254 130 T C 0.686 175.347 174.700 -0.065 0.000 1.021 130 T CA 0.409 62.481 62.100 -0.047 0.000 0.957 130 T CB 0.712 69.578 68.868 -0.003 0.000 1.047 130 T HN 1.089 nan 8.240 nan 0.000 0.511 131 G N -0.433 108.247 108.800 -0.200 0.000 2.341 131 G HA2 0.519 4.476 3.960 -0.004 0.000 0.299 131 G HA3 0.519 4.476 3.960 -0.004 0.000 0.299 131 G C -2.301 172.334 174.900 -0.442 0.000 1.274 131 G CA -0.982 44.037 45.100 -0.135 0.000 0.853 131 G HN 0.149 nan 8.290 nan 0.000 0.493 132 Y N -0.938 119.374 120.300 0.020 0.000 2.669 132 Y HA 0.793 5.341 4.550 -0.003 0.000 0.335 132 Y C 0.265 176.200 175.900 0.057 0.000 1.116 132 Y CA -0.346 57.778 58.100 0.039 0.000 1.081 132 Y CB 2.575 41.051 38.460 0.027 0.000 1.297 132 Y HN 1.039 nan 8.280 nan 0.000 0.484 133 A N 0.697 123.677 122.820 0.266 0.000 2.414 133 A HA 0.566 4.883 4.320 -0.004 0.000 0.286 133 A C -1.469 176.295 177.584 0.301 0.000 1.073 133 A CA -0.628 51.551 52.037 0.238 0.000 0.727 133 A CB 0.401 19.521 19.000 0.199 0.000 1.215 133 A HN 0.823 nan 8.150 nan 0.000 0.430 134 c N 3.665 122.406 118.600 0.235 0.000 2.370 134 c HA 0.724 5.292 4.570 -0.004 0.000 0.354 134 c C -0.006 174.219 174.090 0.225 0.000 1.218 134 c CA -0.678 55.779 56.329 0.213 0.000 2.154 134 c CB -0.147 42.460 42.510 0.161 0.000 2.391 134 c HN 0.720 nan 8.230 nan 0.000 0.540 135 L N 6.518 127.873 121.223 0.221 0.000 2.315 135 L HA 0.363 4.701 4.340 -0.004 0.000 0.278 135 L C -0.402 176.543 176.870 0.126 0.000 1.088 135 L CA -0.302 54.646 54.840 0.181 0.000 0.899 135 L CB 0.379 42.563 42.059 0.208 0.000 1.277 135 L HN 0.468 nan 8.230 nan 0.000 0.431 136 V N 2.202 122.180 119.914 0.107 0.000 2.304 136 V HA 0.697 4.814 4.120 -0.004 0.000 0.269 136 V C 1.009 177.097 176.094 -0.011 0.000 1.036 136 V CA 0.158 62.497 62.300 0.065 0.000 0.840 136 V CB 0.131 32.012 31.823 0.097 0.000 1.036 136 V HN 1.032 nan 8.190 nan 0.000 0.466 137 G N 4.848 113.670 108.800 0.037 0.000 3.127 137 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.280 137 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.280 137 G C 0.491 175.404 174.900 0.022 0.000 1.491 137 G CA 0.465 45.593 45.100 0.047 0.000 1.029 137 G HN 0.822 nan 8.290 nan 0.000 0.582 138 D N 0.918 121.315 120.400 -0.006 0.000 2.469 138 D HA 0.225 4.863 4.640 -0.004 0.000 0.213 138 D C 0.663 176.952 176.300 -0.019 0.000 1.135 138 D CA 0.312 54.308 54.000 -0.006 0.000 0.834 138 D CB 0.710 41.508 40.800 -0.004 0.000 1.009 138 D HN 0.558 nan 8.370 nan 0.000 0.507 139 K N 0.500 120.887 120.400 -0.022 0.000 2.281 139 K HA 0.567 4.884 4.320 -0.004 0.000 0.242 139 K C -0.923 175.685 176.600 0.014 0.000 0.971 139 K CA -0.927 55.346 56.287 -0.023 0.000 0.834 139 K CB 3.368 35.855 32.500 -0.022 0.000 1.181 139 K HN -0.208 nan 8.250 nan 0.000 0.435 140 V N 3.750 123.665 119.914 0.002 0.000 2.347 140 V HA 0.322 4.439 4.120 -0.004 0.000 0.280 140 V C -0.110 176.070 176.094 0.144 0.000 1.021 140 V CA -0.547 61.801 62.300 0.080 0.000 0.847 140 V CB 0.984 32.840 31.823 0.055 0.000 0.990 140 V HN 0.666 nan 8.190 nan 0.000 0.444 141 M N 4.652 124.356 119.600 0.173 0.000 2.528 141 M HA 0.632 5.110 4.480 -0.004 0.000 0.318 141 M C -0.457 175.956 176.300 0.188 0.000 1.195 141 M CA -0.621 54.784 55.300 0.175 0.000 1.000 141 M CB 1.900 34.581 32.600 0.135 0.000 1.615 141 M HN 0.519 nan 8.290 nan 0.000 0.469 142 K N 2.270 122.757 120.400 0.146 0.000 2.570 142 K HA 0.425 4.743 4.320 -0.004 0.000 0.256 142 K C -2.987 173.623 176.600 0.017 0.000 0.939 142 K CA -1.393 54.934 56.287 0.067 0.000 0.833 142 K CB 2.487 34.989 32.500 0.003 0.000 1.318 142 K HN 0.189 nan 8.250 nan 0.000 0.433 143 P HA 0.067 nan 4.420 nan 0.000 0.270 143 P C 0.174 177.406 177.300 -0.113 0.000 1.242 143 P CA 0.071 63.147 63.100 -0.040 0.000 0.768 143 P CB 1.207 32.862 31.700 -0.075 0.000 0.820 144 A N 4.894 127.703 122.820 -0.020 0.000 1.903 144 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 144 A C 1.967 179.511 177.584 -0.067 0.000 1.191 144 A CA 2.035 54.052 52.037 -0.034 0.000 0.638 144 A CB -1.827 17.185 19.000 0.021 0.000 0.823 144 A HN 0.767 nan 8.150 nan 0.000 0.451 145 H N -0.652 118.401 119.070 -0.029 0.000 2.492 145 H HA -0.012 4.542 4.556 -0.004 0.000 0.296 145 H C 0.315 175.620 175.328 -0.038 0.000 1.095 145 H CA 1.232 57.262 56.048 -0.031 0.000 1.281 145 H CB -1.372 28.377 29.762 -0.020 0.000 1.374 145 H HN 0.220 nan 8.280 nan 0.000 0.545 146 V N 2.707 122.329 119.914 -0.487 0.000 2.479 146 V HA 0.015 4.133 4.120 -0.004 0.000 0.281 146 V C 0.568 176.528 176.094 -0.223 0.000 1.031 146 V CA -0.262 61.834 62.300 -0.339 0.000 1.038 146 V CB 0.642 32.262 31.823 -0.338 0.000 0.981 146 V HN 0.145 nan 8.190 nan 0.000 0.478 147 K N 3.418 123.699 120.400 -0.198 0.000 2.355 147 K HA 0.572 4.890 4.320 -0.004 0.000 0.270 147 K C 0.566 176.983 176.600 -0.304 0.000 1.003 147 K CA 1.418 57.516 56.287 -0.315 0.000 0.957 147 K CB 0.590 32.852 32.500 -0.397 0.000 0.939 147 K HN 1.175 nan 8.250 nan 0.000 0.482 148 G N -0.513 108.067 108.800 -0.366 0.000 2.525 148 G HA2 0.005 3.963 3.960 -0.004 0.000 0.685 148 G HA3 0.005 3.963 3.960 -0.004 0.000 0.685 148 G C -1.126 173.691 174.900 -0.138 0.000 1.290 148 G CA -0.611 44.392 45.100 -0.161 0.000 0.915 148 G HN 0.873 nan 8.290 nan 0.000 0.548 149 V N -1.909 117.956 119.914 -0.082 0.000 2.864 149 V HA 0.822 4.940 4.120 -0.004 0.000 0.314 149 V C 0.930 176.971 176.094 -0.088 0.000 1.073 149 V CA -1.403 60.834 62.300 -0.104 0.000 0.956 149 V CB 1.761 33.543 31.823 -0.068 0.000 1.023 149 V HN 0.967 nan 8.190 nan 0.000 0.435 150 I N 1.583 122.092 120.570 -0.101 0.000 2.598 150 I HA 0.088 4.256 4.170 -0.004 0.000 0.284 150 I C 0.704 176.797 176.117 -0.041 0.000 1.140 150 I CA 0.315 61.576 61.300 -0.065 0.000 1.420 150 I CB 0.350 38.310 38.000 -0.066 0.000 1.387 150 I HN 0.788 nan 8.210 nan 0.000 0.553 151 D N 5.967 126.362 120.400 -0.008 0.000 2.652 151 D HA -0.033 4.605 4.640 -0.004 0.000 0.247 151 D C 0.029 176.337 176.300 0.014 0.000 1.232 151 D CA 0.398 54.404 54.000 0.010 0.000 0.863 151 D CB -0.181 40.637 40.800 0.030 0.000 1.023 151 D HN 0.435 nan 8.370 nan 0.000 0.474 152 N N -0.317 118.350 118.700 -0.055 0.000 2.504 152 N HA 0.226 4.963 4.740 -0.004 0.000 0.280 152 N C 0.850 176.310 175.510 -0.083 0.000 1.052 152 N CA -0.379 52.605 53.050 -0.109 0.000 0.887 152 N CB 1.436 39.692 38.487 -0.386 0.000 1.323 152 N HN 0.002 nan 8.380 nan 0.000 0.509 153 A N 4.113 126.914 122.820 -0.031 0.000 1.870 153 A HA -0.287 4.031 4.320 -0.004 0.000 0.219 153 A C 1.357 178.937 177.584 -0.008 0.000 1.224 153 A CA 2.409 54.440 52.037 -0.009 0.000 0.650 153 A CB -0.794 18.211 19.000 0.009 0.000 0.836 153 A HN 0.819 nan 8.150 nan 0.000 0.454 154 D N -0.553 119.846 120.400 -0.000 0.000 2.158 154 D HA -0.126 4.511 4.640 -0.004 0.000 0.197 154 D C 1.604 177.901 176.300 -0.005 0.000 0.995 154 D CA 1.019 55.034 54.000 0.026 0.000 0.846 154 D CB -0.281 40.584 40.800 0.107 0.000 0.941 154 D HN 0.277 nan 8.370 nan 0.000 0.456 155 L N 0.471 121.652 121.223 -0.070 0.000 2.109 155 L HA 0.084 4.421 4.340 -0.004 0.000 0.207 155 L C 2.314 179.249 176.870 0.107 0.000 1.086 155 L CA 1.038 55.852 54.840 -0.043 0.000 0.760 155 L CB -1.203 40.738 42.059 -0.198 0.000 0.910 155 L HN 0.020 nan 8.230 nan 0.000 0.437 156 A N -0.734 122.117 122.820 0.051 0.000 1.902 156 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 156 A C 2.064 179.717 177.584 0.115 0.000 1.181 156 A CA 1.316 53.395 52.037 0.070 0.000 0.623 156 A CB -0.366 18.639 19.000 0.008 0.000 0.818 156 A HN 0.278 nan 8.150 nan 0.000 0.443 157 K N -0.073 120.371 120.400 0.072 0.000 2.515 157 K HA 0.099 4.416 4.320 -0.004 0.000 0.196 157 K C 0.520 177.158 176.600 0.063 0.000 1.038 157 K CA 0.139 56.461 56.287 0.059 0.000 0.967 157 K CB -0.638 31.881 32.500 0.031 0.000 0.780 157 K HN 0.500 nan 8.250 nan 0.000 0.483 158 L N 0.376 121.649 121.223 0.082 0.000 2.479 158 L HA 0.160 4.497 4.340 -0.004 0.000 0.248 158 L C 0.514 177.386 176.870 0.003 0.000 1.205 158 L CA -0.678 54.152 54.840 -0.017 0.000 0.817 158 L CB 0.278 42.228 42.059 -0.182 0.000 1.162 158 L HN -0.076 nan 8.230 nan 0.000 0.486 159 A N 1.240 124.000 122.820 -0.100 0.000 2.391 159 A HA 0.471 4.788 4.320 -0.004 0.000 0.316 159 A C -0.797 176.714 177.584 -0.121 0.000 1.381 159 A CA -0.269 51.740 52.037 -0.046 0.000 0.998 159 A CB -0.677 18.298 19.000 -0.042 0.000 1.147 159 A HN 0.398 nan 8.150 nan 0.000 0.545 160 F N 1.901 121.846 119.950 -0.007 0.000 2.420 160 F HA 0.345 4.870 4.527 -0.004 0.000 0.352 160 F C 0.838 176.637 175.800 -0.002 0.000 1.108 160 F CA 0.273 58.269 58.000 -0.005 0.000 1.162 160 F CB 1.405 40.399 39.000 -0.011 0.000 1.118 160 F HN 0.490 nan 8.300 nan 0.000 0.510 161 K N 4.534 125.021 120.400 0.143 0.000 2.185 161 K HA 0.320 4.637 4.320 -0.004 0.000 0.269 161 K C -0.817 175.854 176.600 0.118 0.000 0.987 161 K CA -0.754 55.590 56.287 0.095 0.000 0.865 161 K CB 0.974 33.504 32.500 0.050 0.000 1.090 161 K HN 0.559 nan 8.250 nan 0.000 0.450 162 K N 2.396 122.848 120.400 0.086 0.000 2.274 162 K HA 0.194 4.511 4.320 -0.004 0.000 0.262 162 K C -1.406 175.223 176.600 0.048 0.000 0.961 162 K CA -0.428 55.903 56.287 0.072 0.000 0.833 162 K CB 1.813 34.342 32.500 0.047 0.000 1.102 162 K HN 0.493 nan 8.250 nan 0.000 0.436 163 S N 1.800 117.535 115.700 0.058 0.000 2.456 163 S HA 0.141 4.608 4.470 -0.004 0.000 0.316 163 S C 0.790 175.389 174.600 -0.002 0.000 1.089 163 S CA -0.668 57.547 58.200 0.025 0.000 1.101 163 S CB 1.017 64.256 63.200 0.065 0.000 0.995 163 S HN 0.690 nan 8.310 nan 0.000 0.468 164 S N 4.605 120.279 115.700 -0.043 0.000 2.496 164 S HA -0.002 4.465 4.470 -0.004 0.000 0.224 164 S C 1.664 176.208 174.600 -0.093 0.000 0.996 164 S CA 0.288 58.460 58.200 -0.046 0.000 0.927 164 S CB -0.195 62.978 63.200 -0.045 0.000 0.774 164 S HN 0.766 nan 8.310 nan 0.000 0.524 165 K N 0.595 120.880 120.400 -0.191 0.000 2.025 165 K HA -0.069 4.249 4.320 -0.004 0.000 0.207 165 K C 1.075 177.486 176.600 -0.315 0.000 1.049 165 K CA 1.342 57.425 56.287 -0.339 0.000 0.933 165 K CB -0.240 31.887 32.500 -0.621 0.000 0.714 165 K HN 0.414 nan 8.250 nan 0.000 0.438 166 Y N 0.719 120.996 120.300 -0.038 0.000 2.466 166 Y HA 0.106 4.654 4.550 -0.004 0.000 0.272 166 Y C 0.051 175.923 175.900 -0.047 0.000 1.169 166 Y CA 0.074 58.140 58.100 -0.056 0.000 1.285 166 Y CB 0.020 38.440 38.460 -0.067 0.000 1.078 166 Y HN 0.258 nan 8.280 nan 0.000 0.523 167 D N 0.022 120.474 120.400 0.086 0.000 2.723 167 D HA -0.189 4.449 4.640 -0.004 0.000 0.236 167 D C -0.921 175.438 176.300 0.098 0.000 1.138 167 D CA 0.444 54.495 54.000 0.085 0.000 0.676 167 D CB -1.192 39.654 40.800 0.076 0.000 1.069 167 D HN 0.192 nan 8.370 nan 0.000 0.430 168 L N 0.402 121.684 121.223 0.099 0.000 2.257 168 L HA 0.737 5.075 4.340 -0.004 0.000 0.257 168 L C -0.276 176.646 176.870 0.086 0.000 1.033 168 L CA -0.468 54.424 54.840 0.085 0.000 0.835 168 L CB 1.908 44.021 42.059 0.090 0.000 1.398 168 L HN 0.127 nan 8.230 nan 0.000 0.429 169 E N 0.502 120.767 120.200 0.107 0.000 2.956 169 E HA 0.256 4.604 4.350 -0.004 0.000 0.353 169 E C -1.437 175.359 176.600 0.326 0.000 1.131 169 E CA -0.384 56.114 56.400 0.164 0.000 0.851 169 E CB 0.423 30.163 29.700 0.066 0.000 1.500 169 E HN 0.735 nan 8.360 nan 0.000 0.384 170 C N 0.606 120.039 119.300 0.222 0.000 2.500 170 C HA 0.979 5.437 4.460 -0.004 0.000 0.367 170 C C 0.606 175.567 174.990 -0.048 0.000 1.283 170 C CA -0.548 58.562 59.018 0.153 0.000 2.456 170 C CB 0.562 28.344 27.740 0.070 0.000 2.457 170 C HN 0.630 nan 8.230 nan 0.000 0.632 171 A N 1.014 123.665 122.820 -0.281 0.000 2.465 171 A HA 0.500 4.818 4.320 -0.004 0.000 0.292 171 A C -0.634 176.776 177.584 -0.291 0.000 1.041 171 A CA -0.230 51.483 52.037 -0.540 0.000 0.718 171 A CB 0.871 19.010 19.000 -1.436 0.000 1.266 171 A HN 0.866 nan 8.150 nan 0.000 0.403 172 Q N 2.635 122.319 119.800 -0.193 0.000 2.244 172 Q HA 0.119 4.457 4.340 -0.004 0.000 0.278 172 Q C 0.009 175.946 176.000 -0.104 0.000 1.093 172 Q CA 0.367 56.102 55.803 -0.113 0.000 0.916 172 Q CB 0.056 28.748 28.738 -0.076 0.000 1.159 172 Q HN 0.672 nan 8.270 nan 0.000 0.384 173 I N 7.458 127.985 120.570 -0.071 0.000 2.845 173 I HA -0.088 4.079 4.170 -0.004 0.000 0.296 173 I C -1.669 174.432 176.117 -0.026 0.000 1.216 173 I CA -0.955 60.315 61.300 -0.050 0.000 1.438 173 I CB -0.030 37.957 38.000 -0.021 0.000 1.342 173 I HN 0.415 nan 8.210 nan 0.000 0.577 174 P HA 0.065 nan 4.420 nan 0.000 0.274 174 P C 0.902 178.248 177.300 0.077 0.000 1.231 174 P CA -0.360 62.779 63.100 0.065 0.000 0.790 174 P CB 1.092 32.893 31.700 0.168 0.000 0.951 175 V N 1.537 121.522 119.914 0.117 0.000 2.282 175 V HA -0.284 3.834 4.120 -0.004 0.000 0.249 175 V C 2.543 178.710 176.094 0.121 0.000 1.057 175 V CA 2.434 64.792 62.300 0.096 0.000 1.032 175 V CB -2.204 29.668 31.823 0.081 0.000 0.645 175 V HN 0.722 nan 8.190 nan 0.000 0.447 176 H N -0.047 119.030 119.070 0.011 0.000 2.518 176 H HA -0.042 4.512 4.556 -0.004 0.000 0.289 176 H C 1.733 177.081 175.328 0.033 0.000 1.051 176 H CA 1.615 57.674 56.048 0.019 0.000 1.280 176 H CB -0.442 29.329 29.762 0.016 0.000 1.380 176 H HN 0.429 nan 8.280 nan 0.000 0.566 177 M N 0.271 119.664 119.600 -0.345 0.000 2.382 177 M HA 0.170 4.648 4.480 -0.004 0.000 0.247 177 M C 1.826 178.089 176.300 -0.062 0.000 1.104 177 M CA 0.039 55.191 55.300 -0.246 0.000 1.030 177 M CB 0.313 32.746 32.600 -0.279 0.000 1.424 177 M HN 0.139 nan 8.290 nan 0.000 0.486 178 R N 0.705 121.187 120.500 -0.031 0.000 2.241 178 R HA -0.095 4.242 4.340 -0.004 0.000 0.224 178 R C 2.361 178.670 176.300 0.014 0.000 1.101 178 R CA 1.704 57.806 56.100 0.004 0.000 0.995 178 R CB -0.437 29.870 30.300 0.012 0.000 0.870 178 R HN 0.424 nan 8.270 nan 0.000 0.463 179 S N 0.757 116.464 115.700 0.012 0.000 2.402 179 S HA -0.099 4.369 4.470 -0.004 0.000 0.229 179 S C 1.112 175.724 174.600 0.020 0.000 1.021 179 S CA 1.025 59.235 58.200 0.017 0.000 0.974 179 S CB 0.052 63.264 63.200 0.019 0.000 0.800 179 S HN 0.264 nan 8.310 nan 0.000 0.484 180 D N 2.183 122.600 120.400 0.027 0.000 2.325 180 D HA 0.349 4.987 4.640 -0.004 0.000 0.225 180 D C 0.359 176.690 176.300 0.052 0.000 1.096 180 D CA 0.257 54.279 54.000 0.037 0.000 0.844 180 D CB 0.228 41.064 40.800 0.059 0.000 0.925 180 D HN 0.537 nan 8.370 nan 0.000 0.513 181 A N 0.900 123.750 122.820 0.049 0.000 2.362 181 A HA 0.313 4.630 4.320 -0.004 0.000 0.276 181 A C 0.600 178.215 177.584 0.052 0.000 1.153 181 A CA -0.212 51.861 52.037 0.060 0.000 0.813 181 A CB 0.936 19.965 19.000 0.048 0.000 1.081 181 A HN 0.038 nan 8.150 nan 0.000 0.507 182 S N 1.126 116.867 115.700 0.068 0.000 2.645 182 S HA 0.401 4.868 4.470 -0.004 0.000 0.266 182 S C 0.204 174.843 174.600 0.065 0.000 1.258 182 S CA -0.558 57.683 58.200 0.069 0.000 0.990 182 S CB 0.287 63.552 63.200 0.108 0.000 0.967 182 S HN 0.656 nan 8.310 nan 0.000 0.556 183 K N 1.404 121.833 120.400 0.048 0.000 2.123 183 K HA 0.455 4.773 4.320 -0.004 0.000 0.259 183 K C -1.025 175.578 176.600 0.004 0.000 0.960 183 K CA -0.701 55.595 56.287 0.015 0.000 0.872 183 K CB 0.990 33.466 32.500 -0.039 0.000 1.079 183 K HN 0.656 nan 8.250 nan 0.000 0.440 184 Y N -1.938 118.198 120.300 -0.273 0.000 2.659 184 Y HA 0.781 5.328 4.550 -0.004 0.000 0.333 184 Y C -0.502 175.194 175.900 -0.340 0.000 1.064 184 Y CA -1.082 56.734 58.100 -0.473 0.000 1.141 184 Y CB 1.974 39.707 38.460 -1.210 0.000 1.316 184 Y HN 0.651 nan 8.280 nan 0.000 0.509 185 T N -0.285 114.061 114.554 -0.347 0.000 2.886 185 T HA 0.218 4.566 4.350 -0.004 0.000 0.330 185 T C -0.385 174.407 174.700 0.153 0.000 1.488 185 T CA -0.310 61.679 62.100 -0.184 0.000 1.054 185 T CB 0.525 69.332 68.868 -0.101 0.000 1.348 185 T HN 1.048 nan 8.240 nan 0.000 0.489 186 H N 1.663 120.745 119.070 0.020 0.000 2.547 186 H HA 0.348 4.903 4.556 -0.002 0.000 0.272 186 H C 0.280 175.659 175.328 0.085 0.000 0.971 186 H CA 0.048 56.178 56.048 0.137 0.000 1.245 186 H CB -0.083 29.756 29.762 0.128 0.000 1.440 186 H HN 0.613 nan 8.280 nan 0.000 0.540 187 E N 2.809 122.637 120.200 -0.619 0.000 2.168 187 E HA 0.010 4.357 4.350 -0.004 0.000 0.254 187 E C -0.225 176.312 176.600 -0.105 0.000 1.228 187 E CA 0.134 56.286 56.400 -0.413 0.000 0.956 187 E CB 0.093 29.610 29.700 -0.304 0.000 1.031 187 E HN 0.593 nan 8.360 nan 0.000 0.441 188 K N 3.188 123.563 120.400 -0.042 0.000 2.687 188 K HA 0.355 4.673 4.320 -0.004 0.000 0.197 188 K C -2.676 174.054 176.600 0.217 0.000 1.049 188 K CA -1.667 54.627 56.287 0.012 0.000 1.030 188 K CB 1.057 33.393 32.500 -0.273 0.000 1.261 188 K HN 0.078 nan 8.250 nan 0.000 0.565 189 P HA 0.034 nan 4.420 nan 0.000 0.272 189 P C -0.464 177.042 177.300 0.343 0.000 1.240 189 P CA -0.202 63.037 63.100 0.233 0.000 0.791 189 P CB 0.810 32.593 31.700 0.138 0.000 0.978 190 E N -0.157 120.136 120.200 0.155 0.000 2.413 190 E HA 0.357 4.704 4.350 -0.004 0.000 0.263 190 E C 0.672 177.318 176.600 0.077 0.000 1.015 190 E CA 0.732 57.159 56.400 0.044 0.000 0.916 190 E CB 0.210 29.855 29.700 -0.091 0.000 0.947 190 E HN 0.762 nan 8.360 nan 0.000 0.440 191 G N 2.133 110.959 108.800 0.044 0.000 2.441 191 G HA2 0.002 3.960 3.960 -0.004 0.000 0.222 191 G HA3 0.002 3.960 3.960 -0.004 0.000 0.222 191 G C -1.667 173.114 174.900 -0.198 0.000 1.254 191 G CA -0.898 44.187 45.100 -0.026 0.000 0.959 191 G HN 0.536 nan 8.290 nan 0.000 0.474 192 H N -0.748 118.158 119.070 -0.273 0.000 2.524 192 H HA 0.771 5.322 4.556 -0.008 0.000 0.353 192 H C -1.032 174.004 175.328 -0.487 0.000 1.136 192 H CA -0.167 55.758 56.048 -0.205 0.000 1.193 192 H CB 1.536 31.266 29.762 -0.053 0.000 1.558 192 H HN 0.485 nan 8.280 nan 0.000 0.515 193 Y N 0.331 120.759 120.300 0.213 0.000 2.630 193 Y HA 0.372 4.921 4.550 -0.002 0.000 0.337 193 Y C 0.219 176.295 175.900 0.294 0.000 1.051 193 Y CA -1.016 57.232 58.100 0.246 0.000 1.121 193 Y CB 1.420 40.029 38.460 0.250 0.000 1.299 193 Y HN 0.588 nan 8.280 nan 0.000 0.498 194 N N 1.142 120.163 118.700 0.535 0.000 2.417 194 N HA 0.293 5.031 4.740 -0.004 0.000 0.300 194 N C -1.275 174.546 175.510 0.519 0.000 1.102 194 N CA -0.428 52.940 53.050 0.530 0.000 0.886 194 N CB 2.428 41.273 38.487 0.597 0.000 1.203 194 N HN 0.781 nan 8.380 nan 0.000 0.496 195 W N 1.669 123.068 121.300 0.165 0.000 2.923 195 W HA 0.270 4.928 4.660 -0.004 0.000 0.373 195 W C 0.408 176.940 176.519 0.022 0.000 1.205 195 W CA -0.355 56.980 57.345 -0.018 0.000 1.180 195 W CB -0.064 29.395 29.460 -0.001 0.000 1.477 195 W HN 0.592 nan 8.180 nan 0.000 0.581 196 H N 0.564 119.300 119.070 -0.557 0.000 2.353 196 H HA -0.149 4.405 4.556 -0.004 0.000 0.298 196 H C -0.018 174.680 175.328 -1.050 0.000 1.103 196 H CA 2.457 57.990 56.048 -0.859 0.000 1.293 196 H CB 0.082 29.160 29.762 -1.140 0.000 1.372 196 H HN 0.374 nan 8.280 nan 0.000 0.501 197 H N -0.209 118.187 119.070 -1.124 0.000 2.498 197 H HA 0.303 4.856 4.556 -0.005 0.000 0.239 197 H C 1.064 176.364 175.328 -0.047 0.000 1.586 197 H CA 0.225 55.930 56.048 -0.571 0.000 1.164 197 H CB 0.237 29.703 29.762 -0.493 0.000 1.597 197 H HN 0.666 nan 8.280 nan 0.000 0.516 198 G N 0.838 109.675 108.800 0.061 0.000 2.531 198 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.274 198 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.274 198 G C 0.306 175.477 174.900 0.453 0.000 1.159 198 G CA -0.335 44.913 45.100 0.245 0.000 0.969 198 G HN 0.778 nan 8.290 nan 0.000 0.554 199 A N -0.988 122.060 122.820 0.379 0.000 2.304 199 A HA 0.723 5.041 4.320 -0.004 0.000 0.271 199 A C -0.013 177.778 177.584 0.345 0.000 1.091 199 A CA 0.544 52.806 52.037 0.376 0.000 0.812 199 A CB 1.299 20.509 19.000 0.351 0.000 1.056 199 A HN 1.900 nan 8.150 nan 0.000 0.489 200 V N 2.272 122.357 119.914 0.284 0.000 2.567 200 V HA 0.224 4.342 4.120 -0.004 0.000 0.298 200 V C -0.426 175.720 176.094 0.088 0.000 1.047 200 V CA -0.693 61.709 62.300 0.170 0.000 0.880 200 V CB 1.446 33.356 31.823 0.145 0.000 1.009 200 V HN 0.951 nan 8.190 nan 0.000 0.429 201 Q N 2.927 122.703 119.800 -0.040 0.000 2.288 201 Q HA 0.315 4.652 4.340 -0.004 0.000 0.254 201 Q C -1.678 174.263 176.000 -0.099 0.000 0.932 201 Q CA -0.235 55.369 55.803 -0.332 0.000 0.902 201 Q CB 1.591 30.251 28.738 -0.130 0.000 1.203 201 Q HN 0.731 nan 8.270 nan 0.000 0.415 202 Y N 2.320 122.441 120.300 -0.298 0.000 2.332 202 Y HA 0.373 4.923 4.550 -0.001 0.000 0.326 202 Y C -1.344 174.399 175.900 -0.261 0.000 0.978 202 Y CA -0.659 57.225 58.100 -0.361 0.000 1.205 202 Y CB 0.866 39.093 38.460 -0.388 0.000 1.131 202 Y HN 0.530 nan 8.280 nan 0.000 0.462 203 S N 2.606 117.822 115.700 -0.807 0.000 2.548 203 S HA 0.584 5.051 4.470 -0.004 0.000 0.278 203 S C 0.004 174.293 174.600 -0.519 0.000 1.150 203 S CA -0.598 57.211 58.200 -0.653 0.000 0.907 203 S CB 1.047 64.060 63.200 -0.313 0.000 1.108 203 S HN 1.778 nan 8.310 nan 0.000 0.459 204 G N 0.883 109.415 108.800 -0.447 0.000 2.212 204 G HA2 0.256 4.213 3.960 -0.004 0.000 0.255 204 G HA3 0.256 4.213 3.960 -0.004 0.000 0.255 204 G C 1.284 176.034 174.900 -0.251 0.000 1.062 204 G CA 0.524 45.466 45.100 -0.264 0.000 0.815 204 G HN 2.556 nan 8.290 nan 0.000 0.497 205 G N -1.341 107.234 108.800 -0.375 0.000 2.233 205 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.270 205 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.270 205 G C 0.380 175.322 174.900 0.070 0.000 1.011 205 G CA 1.506 46.555 45.100 -0.084 0.000 0.762 205 G HN 1.113 nan 8.290 nan 0.000 0.511 206 R N -1.262 119.155 120.500 -0.139 0.000 2.670 206 R HA 0.684 5.022 4.340 -0.004 0.000 0.289 206 R C -0.667 175.659 176.300 0.043 0.000 0.965 206 R CA -0.784 55.330 56.100 0.022 0.000 0.899 206 R CB 0.805 31.073 30.300 -0.054 0.000 1.173 206 R HN 0.028 nan 8.270 nan 0.000 0.456 207 F N 0.597 120.633 119.950 0.144 0.000 2.432 207 F HA 0.521 5.049 4.527 0.001 0.000 0.329 207 F C 0.329 176.127 175.800 -0.003 0.000 1.076 207 F CA -0.123 57.939 58.000 0.103 0.000 1.018 207 F CB 2.342 41.323 39.000 -0.031 0.000 1.201 207 F HN 0.416 nan 8.300 nan 0.000 0.489 208 T N 0.823 115.476 114.554 0.166 0.000 2.889 208 T HA 0.778 5.125 4.350 -0.004 0.000 0.315 208 T C -0.978 173.766 174.700 0.072 0.000 1.291 208 T CA -0.809 61.341 62.100 0.084 0.000 1.028 208 T CB 1.793 70.695 68.868 0.056 0.000 1.235 208 T HN 0.617 nan 8.240 nan 0.000 0.491 209 I N -1.801 118.818 120.570 0.081 0.000 2.865 209 I HA 0.738 4.905 4.170 -0.004 0.000 0.302 209 I C -3.038 173.169 176.117 0.150 0.000 1.140 209 I CA -3.140 58.232 61.300 0.121 0.000 1.021 209 I CB 2.610 40.676 38.000 0.111 0.000 1.233 209 I HN 0.324 nan 8.210 nan 0.000 0.427 210 P HA 0.023 nan 4.420 nan 0.000 0.266 210 P C -0.113 177.267 177.300 0.133 0.000 1.215 210 P CA 0.259 63.440 63.100 0.134 0.000 0.763 210 P CB 0.413 32.192 31.700 0.133 0.000 0.806 211 T N 3.572 118.194 114.554 0.113 0.000 2.765 211 T HA 0.186 4.533 4.350 -0.004 0.000 0.275 211 T C 1.506 176.252 174.700 0.077 0.000 1.007 211 T CA 2.019 64.184 62.100 0.108 0.000 1.175 211 T CB -0.512 68.410 68.868 0.090 0.000 0.993 211 T HN 0.813 nan 8.240 nan 0.000 0.510 212 G N 2.164 110.997 108.800 0.055 0.000 2.218 212 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.216 212 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.216 212 G C 1.060 175.936 174.900 -0.040 0.000 0.994 212 G CA 0.202 45.299 45.100 -0.005 0.000 0.637 212 G HN 0.982 nan 8.290 nan 0.000 0.505 213 A N 0.309 123.149 122.820 0.034 0.000 1.930 213 A HA 0.575 4.892 4.320 -0.004 0.000 0.215 213 A C 1.675 179.154 177.584 -0.174 0.000 1.176 213 A CA 2.063 54.126 52.037 0.043 0.000 0.632 213 A CB -0.227 18.953 19.000 0.300 0.000 0.819 213 A HN 1.797 nan 8.150 nan 0.000 0.445 214 G N 0.606 109.341 108.800 -0.110 0.000 2.384 214 G HA2 0.511 4.468 3.960 -0.004 0.000 0.316 214 G HA3 0.511 4.468 3.960 -0.004 0.000 0.316 214 G C -0.320 173.970 174.900 -1.017 0.000 1.160 214 G CA -0.522 44.301 45.100 -0.461 0.000 0.936 214 G HN 0.589 nan 8.290 nan 0.000 0.455 215 K N 2.292 122.156 120.400 -0.894 0.000 2.280 215 K HA 0.733 5.051 4.320 -0.004 0.000 0.234 215 K C -2.940 173.146 176.600 -0.857 0.000 1.028 215 K CA -2.119 53.709 56.287 -0.766 0.000 0.882 215 K CB 1.800 34.074 32.500 -0.378 0.000 1.194 215 K HN 0.121 nan 8.250 nan 0.000 0.458 216 P HA 0.073 nan 4.420 nan 0.000 0.271 216 P C 0.172 177.467 177.300 -0.008 0.000 1.218 216 P CA 0.763 63.803 63.100 -0.100 0.000 0.780 216 P CB 0.683 32.429 31.700 0.078 0.000 0.901 217 G N 1.574 110.465 108.800 0.153 0.000 2.168 217 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.197 217 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.197 217 G C 0.371 175.426 174.900 0.259 0.000 0.997 217 G CA -0.288 44.903 45.100 0.152 0.000 0.658 217 G HN 0.510 nan 8.290 nan 0.000 0.513 218 D N 1.003 121.579 120.400 0.292 0.000 2.427 218 D HA 0.296 4.934 4.640 -0.004 0.000 0.224 218 D C 0.843 177.442 176.300 0.497 0.000 1.157 218 D CA 0.250 54.468 54.000 0.364 0.000 0.828 218 D CB 0.582 41.549 40.800 0.279 0.000 0.974 218 D HN 0.280 nan 8.370 nan 0.000 0.498 219 S N -1.088 114.881 115.700 0.449 0.000 2.601 219 S HA 0.433 4.901 4.470 -0.004 0.000 0.271 219 S C 1.437 176.219 174.600 0.302 0.000 1.305 219 S CA 0.291 58.706 58.200 0.359 0.000 1.022 219 S CB 1.591 64.959 63.200 0.279 0.000 0.940 219 S HN 0.420 nan 8.310 nan 0.000 0.525 220 G N 1.787 110.714 108.800 0.212 0.000 2.179 220 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.260 220 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.260 220 G C 0.020 175.021 174.900 0.168 0.000 0.977 220 G CA -0.058 45.151 45.100 0.181 0.000 0.641 220 G HN 0.644 nan 8.290 nan 0.000 0.533 221 R N 1.321 121.920 120.500 0.165 0.000 2.490 221 R HA 0.438 4.776 4.340 -0.004 0.000 0.280 221 R C -2.302 174.032 176.300 0.056 0.000 1.077 221 R CA -1.113 55.024 56.100 0.060 0.000 1.065 221 R CB 0.978 31.339 30.300 0.102 0.000 1.003 221 R HN 0.250 nan 8.270 nan 0.000 0.470 222 P HA 0.317 nan 4.420 nan 0.000 0.287 222 P C -0.637 176.478 177.300 -0.309 0.000 1.270 222 P CA -0.474 62.542 63.100 -0.140 0.000 0.844 222 P CB 1.211 32.838 31.700 -0.121 0.000 1.068 223 I N 3.070 123.485 120.570 -0.258 0.000 2.354 223 I HA 0.305 4.473 4.170 -0.004 0.000 0.286 223 I C -0.056 176.011 176.117 -0.083 0.000 1.007 223 I CA -0.757 60.414 61.300 -0.215 0.000 1.167 223 I CB 0.338 38.150 38.000 -0.313 0.000 1.320 223 I HN 0.210 nan 8.210 nan 0.000 0.458 224 F N 3.309 123.373 119.950 0.189 0.000 2.594 224 F HA 0.724 5.248 4.527 -0.006 0.000 0.335 224 F C -0.076 175.905 175.800 0.300 0.000 1.058 224 F CA -2.150 55.963 58.000 0.188 0.000 0.981 224 F CB -0.086 38.999 39.000 0.143 0.000 1.289 224 F HN 0.368 nan 8.300 nan 0.000 0.490 225 D N -0.846 119.868 120.400 0.522 0.000 2.466 225 D HA 0.216 4.854 4.640 -0.004 0.000 0.262 225 D C 0.008 176.431 176.300 0.204 0.000 1.177 225 D CA -0.491 53.768 54.000 0.431 0.000 1.035 225 D CB 0.232 41.250 40.800 0.364 0.000 1.105 225 D HN 0.458 nan 8.370 nan 0.000 0.551 226 N N -1.290 117.479 118.700 0.115 0.000 2.573 226 N HA -0.035 4.703 4.740 -0.004 0.000 0.187 226 N C 0.688 176.189 175.510 -0.015 0.000 1.107 226 N CA 0.597 53.664 53.050 0.028 0.000 0.918 226 N CB 0.032 38.528 38.487 0.016 0.000 0.966 226 N HN 0.354 nan 8.380 nan 0.000 0.448 227 K N -1.242 119.161 120.400 0.004 0.000 2.374 227 K HA 0.223 4.540 4.320 -0.004 0.000 0.196 227 K C 0.895 177.465 176.600 -0.050 0.000 1.023 227 K CA 0.390 56.665 56.287 -0.020 0.000 1.103 227 K CB 0.677 33.177 32.500 0.000 0.000 0.848 227 K HN 0.187 nan 8.250 nan 0.000 0.528 228 G N 1.646 110.396 108.800 -0.082 0.000 2.308 228 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.221 228 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.221 228 G C -0.136 174.778 174.900 0.023 0.000 1.032 228 G CA -0.407 44.610 45.100 -0.139 0.000 0.623 228 G HN 0.219 nan 8.290 nan 0.000 0.506 229 R N 0.595 121.130 120.500 0.060 0.000 2.537 229 R HA 0.395 4.732 4.340 -0.004 0.000 0.281 229 R C 0.446 176.869 176.300 0.205 0.000 0.988 229 R CA 0.246 56.397 56.100 0.086 0.000 1.077 229 R CB 0.620 30.936 30.300 0.027 0.000 0.932 229 R HN 0.184 nan 8.270 nan 0.000 0.409 230 V N 4.885 124.919 119.914 0.201 0.000 2.427 230 V HA -0.013 4.105 4.120 -0.004 0.000 0.268 230 V C 1.101 177.357 176.094 0.271 0.000 1.046 230 V CA 0.042 62.504 62.300 0.269 0.000 0.970 230 V CB 1.324 33.310 31.823 0.271 0.000 1.001 230 V HN 0.689 nan 8.190 nan 0.000 0.476 231 V N 4.597 124.639 119.914 0.213 0.000 2.788 231 V HA 0.336 4.454 4.120 -0.004 0.000 0.251 231 V C 0.853 177.021 176.094 0.124 0.000 1.068 231 V CA 1.549 63.926 62.300 0.128 0.000 1.090 231 V CB 0.091 31.822 31.823 -0.154 0.000 0.710 231 V HN 0.990 nan 8.190 nan 0.000 0.467 232 A N -0.894 121.930 122.820 0.008 0.000 2.515 232 A HA 0.728 5.045 4.320 -0.004 0.000 0.292 232 A C -1.747 175.702 177.584 -0.224 0.000 1.065 232 A CA -0.498 51.381 52.037 -0.262 0.000 0.641 232 A CB 1.000 19.576 19.000 -0.706 0.000 1.306 232 A HN 0.051 nan 8.150 nan 0.000 0.441 233 I N 0.933 121.321 120.570 -0.304 0.000 2.478 233 I HA 0.386 4.554 4.170 -0.004 0.000 0.287 233 I C -0.464 175.545 176.117 -0.180 0.000 1.042 233 I CA -1.001 60.197 61.300 -0.170 0.000 1.067 233 I CB 1.972 39.916 38.000 -0.094 0.000 1.233 233 I HN 0.416 nan 8.210 nan 0.000 0.431 234 V N 6.801 126.652 119.914 -0.105 0.000 2.655 234 V HA 0.075 4.192 4.120 -0.004 0.000 0.300 234 V C 0.940 177.047 176.094 0.021 0.000 1.044 234 V CA 0.376 62.633 62.300 -0.072 0.000 1.095 234 V CB 0.937 32.816 31.823 0.093 0.000 0.952 234 V HN 0.680 nan 8.190 nan 0.000 0.485 235 L N 2.806 123.998 121.223 -0.052 0.000 2.624 235 L HA 0.596 4.933 4.340 -0.004 0.000 0.222 235 L C 0.991 177.798 176.870 -0.105 0.000 1.046 235 L CA 0.793 55.653 54.840 0.034 0.000 0.872 235 L CB 0.425 42.466 42.059 -0.031 0.000 1.190 235 L HN 0.857 nan 8.230 nan 0.000 0.487 236 G N -0.858 107.680 108.800 -0.437 0.000 2.340 236 G HA2 0.508 4.465 3.960 -0.004 0.000 0.299 236 G HA3 0.508 4.465 3.960 -0.004 0.000 0.299 236 G C -1.754 172.334 174.900 -1.355 0.000 1.291 236 G CA 0.046 44.511 45.100 -1.058 0.000 0.841 236 G HN 0.103 nan 8.290 nan 0.000 0.500 237 G N -1.612 106.248 108.800 -1.566 0.000 2.742 237 G HA2 0.736 4.694 3.960 -0.004 0.000 0.296 237 G HA3 0.736 4.694 3.960 -0.004 0.000 0.296 237 G C -0.777 173.938 174.900 -0.308 0.000 1.436 237 G CA 0.504 45.113 45.100 -0.818 0.000 0.928 237 G HN 1.725 nan 8.290 nan 0.000 0.520 238 A N 1.438 124.166 122.820 -0.153 0.000 2.366 238 A HA 0.542 4.860 4.320 -0.004 0.000 0.322 238 A C 0.333 177.933 177.584 0.026 0.000 1.397 238 A CA -0.634 51.373 52.037 -0.049 0.000 0.984 238 A CB 0.112 19.079 19.000 -0.056 0.000 1.149 238 A HN 0.712 nan 8.150 nan 0.000 0.540 239 N N 2.697 121.441 118.700 0.074 0.000 2.431 239 N HA 0.048 4.785 4.740 -0.004 0.000 0.265 239 N C 0.026 175.571 175.510 0.057 0.000 1.184 239 N CA 0.177 53.284 53.050 0.095 0.000 0.943 239 N CB 0.377 38.932 38.487 0.114 0.000 1.080 239 N HN 0.685 nan 8.380 nan 0.000 0.477 240 E N 2.867 123.098 120.200 0.051 0.000 3.846 240 E HA 0.419 4.766 4.350 -0.004 0.000 0.216 240 E C 0.680 177.302 176.600 0.037 0.000 1.092 240 E CA -0.721 55.700 56.400 0.035 0.000 1.370 240 E CB -0.143 29.571 29.700 0.023 0.000 1.227 240 E HN 0.707 nan 8.360 nan 0.000 0.442 241 G N 1.534 110.359 108.800 0.041 0.000 3.035 241 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.242 241 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.242 241 G C 0.929 175.857 174.900 0.046 0.000 1.524 241 G CA 0.064 45.187 45.100 0.038 0.000 1.038 241 G HN 0.263 nan 8.290 nan 0.000 0.561 242 S N 0.976 116.703 115.700 0.045 0.000 2.425 242 S HA 0.249 4.716 4.470 -0.004 0.000 0.225 242 S C 1.198 175.836 174.600 0.065 0.000 1.024 242 S CA 0.912 59.142 58.200 0.051 0.000 0.951 242 S CB 0.078 63.305 63.200 0.045 0.000 0.796 242 S HN 0.569 nan 8.310 nan 0.000 0.498 243 R N 1.170 121.707 120.500 0.062 0.000 2.664 243 R HA 0.517 4.855 4.340 -0.004 0.000 0.286 243 R C -1.022 175.325 176.300 0.078 0.000 0.967 243 R CA -0.174 55.970 56.100 0.073 0.000 0.933 243 R CB 1.524 31.861 30.300 0.062 0.000 1.146 243 R HN 0.030 nan 8.270 nan 0.000 0.468 244 T N 1.316 115.932 114.554 0.103 0.000 2.779 244 T HA 0.389 4.737 4.350 -0.004 0.000 0.280 244 T C -0.498 174.248 174.700 0.077 0.000 0.987 244 T CA -0.575 61.594 62.100 0.115 0.000 0.966 244 T CB 1.614 70.612 68.868 0.217 0.000 0.933 244 T HN 0.635 nan 8.240 nan 0.000 0.442 245 A N 4.552 127.393 122.820 0.034 0.000 2.279 245 A HA 0.591 4.908 4.320 -0.004 0.000 0.306 245 A C 0.258 177.816 177.584 -0.044 0.000 1.300 245 A CA -0.580 51.464 52.037 0.011 0.000 0.925 245 A CB -0.187 18.813 19.000 0.001 0.000 1.152 245 A HN 0.886 nan 8.150 nan 0.000 0.544 246 L N 2.009 123.202 121.223 -0.050 0.000 2.456 246 L HA 0.166 4.503 4.340 -0.004 0.000 0.272 246 L C 1.093 177.854 176.870 -0.182 0.000 1.189 246 L CA -0.063 54.671 54.840 -0.177 0.000 0.846 246 L CB 1.105 43.046 42.059 -0.197 0.000 1.111 246 L HN 0.675 nan 8.230 nan 0.000 0.475 247 S N 2.963 118.486 115.700 -0.294 0.000 2.411 247 S HA 0.537 5.005 4.470 -0.004 0.000 0.294 247 S C -0.389 174.064 174.600 -0.243 0.000 1.115 247 S CA -0.761 57.292 58.200 -0.244 0.000 1.071 247 S CB 0.347 63.365 63.200 -0.304 0.000 0.967 247 S HN 0.414 nan 8.310 nan 0.000 0.488 248 V N 2.809 122.598 119.914 -0.208 0.000 3.158 248 V HA 0.823 4.940 4.120 -0.004 0.000 0.311 248 V C -0.767 175.180 176.094 -0.245 0.000 1.181 248 V CA -0.828 61.312 62.300 -0.268 0.000 1.054 248 V CB 1.763 33.326 31.823 -0.433 0.000 1.085 248 V HN 0.434 nan 8.190 nan 0.000 0.446 249 V N 1.895 121.614 119.914 -0.324 0.000 2.357 249 V HA 0.733 4.851 4.120 -0.004 0.000 0.284 249 V C 0.134 175.871 176.094 -0.595 0.000 1.018 249 V CA 0.354 62.407 62.300 -0.411 0.000 0.841 249 V CB 1.567 33.163 31.823 -0.379 0.000 0.991 249 V HN 1.262 nan 8.190 nan 0.000 0.437 250 T N 2.436 116.643 114.554 -0.578 0.000 2.901 250 T HA 0.573 4.921 4.350 -0.004 0.000 0.293 250 T C -0.661 173.699 174.700 -0.566 0.000 1.084 250 T CA -0.721 61.069 62.100 -0.517 0.000 1.008 250 T CB 1.781 70.547 68.868 -0.170 0.000 1.170 250 T HN 0.484 nan 8.240 nan 0.000 0.509 251 W N 1.120 122.430 121.300 0.016 0.000 2.213 251 W HA 0.529 5.186 4.660 -0.006 0.000 0.356 251 W C 0.340 176.914 176.519 0.091 0.000 1.273 251 W CA -0.343 57.046 57.345 0.073 0.000 1.391 251 W CB 0.715 30.310 29.460 0.225 0.000 1.187 251 W HN 0.584 nan 8.180 nan 0.000 0.649 252 N N 1.782 120.674 118.700 0.320 0.000 2.824 252 N HA -0.008 4.730 4.740 -0.004 0.000 0.224 252 N C -0.949 174.653 175.510 0.153 0.000 1.418 252 N CA -0.144 53.029 53.050 0.205 0.000 0.743 252 N CB 0.100 38.651 38.487 0.107 0.000 1.395 252 N HN 0.264 nan 8.380 nan 0.000 0.548 253 K N 1.878 122.343 120.400 0.110 0.000 3.689 253 K HA -0.242 4.076 4.320 -0.004 0.000 0.276 253 K C -0.709 175.878 176.600 -0.023 0.000 0.932 253 K CA 1.009 57.245 56.287 -0.086 0.000 0.758 253 K CB -1.194 31.304 32.500 -0.003 0.000 1.500 253 K HN 0.862 nan 8.250 nan 0.000 0.448 254 D N -0.367 120.049 120.400 0.026 0.000 3.133 254 D HA -0.186 4.451 4.640 -0.004 0.000 0.239 254 D C -0.784 175.597 176.300 0.134 0.000 1.136 254 D CA 1.565 55.636 54.000 0.119 0.000 0.898 254 D CB -0.325 40.502 40.800 0.044 0.000 0.959 254 D HN 0.459 nan 8.370 nan 0.000 0.415 255 M N 0.631 120.354 119.600 0.206 0.000 2.366 255 M HA 0.187 4.665 4.480 -0.004 0.000 0.287 255 M C -1.251 175.086 176.300 0.062 0.000 1.083 255 M CA -0.761 54.601 55.300 0.103 0.000 0.934 255 M CB 2.132 34.770 32.600 0.064 0.000 1.852 255 M HN -0.141 nan 8.290 nan 0.000 0.502 256 V N 2.761 122.584 119.914 -0.151 0.000 2.334 256 V HA 0.500 4.617 4.120 -0.004 0.000 0.267 256 V C 0.103 175.792 176.094 -0.675 0.000 1.040 256 V CA -0.194 61.808 62.300 -0.497 0.000 0.866 256 V CB 0.872 32.345 31.823 -0.582 0.000 1.019 256 V HN 0.912 nan 8.190 nan 0.000 0.468 257 T N 4.772 119.041 114.554 -0.476 0.000 2.923 257 T HA 0.640 4.988 4.350 -0.004 0.000 0.281 257 T C -0.156 174.377 174.700 -0.279 0.000 0.995 257 T CA -0.784 61.139 62.100 -0.296 0.000 0.985 257 T CB 1.703 70.510 68.868 -0.102 0.000 1.114 257 T HN 0.644 nan 8.240 nan 0.000 0.548 258 R N 0.532 120.999 120.500 -0.054 0.000 2.515 258 R HA 0.552 4.889 4.340 -0.004 0.000 0.291 258 R C -2.268 174.025 176.300 -0.012 0.000 1.046 258 R CA -0.502 55.579 56.100 -0.031 0.000 0.914 258 R CB 1.316 31.683 30.300 0.112 0.000 1.191 258 R HN 0.487 nan 8.270 nan 0.000 0.435 259 V N 3.486 123.374 119.914 -0.044 0.000 2.384 259 V HA 0.510 4.627 4.120 -0.004 0.000 0.287 259 V C -0.349 175.719 176.094 -0.045 0.000 1.020 259 V CA -0.512 61.779 62.300 -0.016 0.000 0.850 259 V CB 1.791 33.631 31.823 0.028 0.000 0.987 259 V HN 0.812 nan 8.190 nan 0.000 0.436 260 T N 6.010 120.538 114.554 -0.043 0.000 2.937 260 T HA 0.526 4.874 4.350 -0.004 0.000 0.297 260 T C -2.688 171.974 174.700 -0.063 0.000 0.991 260 T CA -0.834 61.221 62.100 -0.074 0.000 0.990 260 T CB 1.999 70.814 68.868 -0.087 0.000 0.991 260 T HN 0.477 nan 8.240 nan 0.000 0.440 261 P HA 0.382 nan 4.420 nan 0.000 0.282 261 P C -0.251 177.012 177.300 -0.062 0.000 1.249 261 P CA -0.778 62.288 63.100 -0.056 0.000 0.806 261 P CB 0.647 32.315 31.700 -0.054 0.000 0.984 262 E N 1.100 121.274 120.200 -0.044 0.000 2.442 262 E HA 0.250 4.598 4.350 -0.004 0.000 0.262 262 E C 0.902 177.478 176.600 -0.040 0.000 1.004 262 E CA 0.843 57.220 56.400 -0.039 0.000 0.928 262 E CB -0.420 29.264 29.700 -0.027 0.000 0.937 262 E HN 0.742 nan 8.360 nan 0.000 0.446 263 G N 2.917 111.692 108.800 -0.041 0.000 2.143 263 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.249 263 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.249 263 G C 0.057 174.926 174.900 -0.052 0.000 0.981 263 G CA 0.212 45.292 45.100 -0.033 0.000 0.665 263 G HN 0.529 nan 8.290 nan 0.000 0.528 264 S N 0.319 115.966 115.700 -0.088 0.000 2.528 264 S HA 0.509 4.977 4.470 -0.004 0.000 0.277 264 S C 0.404 174.911 174.600 -0.156 0.000 1.297 264 S CA -0.107 58.004 58.200 -0.149 0.000 1.052 264 S CB 1.662 64.743 63.200 -0.198 0.000 0.917 264 S HN 0.501 nan 8.310 nan 0.000 0.492 265 E N 1.560 121.649 120.200 -0.184 0.000 2.292 265 E HA 0.354 4.702 4.350 -0.004 0.000 0.258 265 E C -0.508 175.915 176.600 -0.295 0.000 1.115 265 E CA -0.401 55.921 56.400 -0.130 0.000 0.929 265 E CB 0.700 30.432 29.700 0.054 0.000 1.161 265 E HN 0.563 nan 8.360 nan 0.000 0.453 266 E N 0.767 120.860 120.200 -0.178 0.000 2.176 266 E HA 0.237 4.584 4.350 -0.004 0.000 0.267 266 E C -0.856 175.830 176.600 0.144 0.000 0.893 266 E CA -0.721 55.516 56.400 -0.271 0.000 0.761 266 E CB 0.958 30.367 29.700 -0.485 0.000 1.133 266 E HN 0.330 nan 8.360 nan 0.000 0.409 267 W N 0.000 121.369 121.300 0.115 0.000 2.388 267 W HA 0.000 4.657 4.660 -0.006 0.000 0.303 267 W CA 0.000 57.449 57.345 0.173 0.000 1.226 267 W CB 0.000 29.552 29.460 0.153 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535