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 2ow0_1_B DATA FIRST_RESID 114 DATA SEQUENCE LKWHHHNITY WIQNYSEDLP RAVIDDAFAR AFALWSAVTP LTFTRVYSRD DATA SEQUENCE ADIVIQFGVA EHGDGYPFDG KDGLLAHAFP PGPGIQGDAH FDDDELWSLG DATA SEQUENCE KGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXQGY SLFLVAAHQF GHALGLDHSS DATA SEQUENCE VPEALMYPMY RFTEGPPLHK DDVNGIRHLY 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.750 176.870 -0.201 0.000 1.165 114 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 114 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 115 K N 2.107 122.383 120.400 -0.207 0.000 2.533 115 K HA 0.505 4.825 4.320 -0.000 0.000 0.284 115 K C -1.490 175.023 176.600 -0.146 0.000 1.025 115 K CA -1.106 55.050 56.287 -0.217 0.000 0.900 115 K CB 0.901 33.245 32.500 -0.259 0.000 1.519 115 K HN 0.326 nan 8.250 nan 0.000 0.432 116 W N 1.168 122.582 121.300 0.190 0.000 2.158 116 W HA 0.173 4.832 4.660 -0.000 0.000 0.339 116 W C 0.894 177.560 176.519 0.245 0.000 1.294 116 W CA -0.011 57.386 57.345 0.085 0.000 1.231 116 W CB 0.290 29.680 29.460 -0.117 0.000 1.143 116 W HN 0.618 nan 8.180 nan 0.000 0.571 117 H N 0.990 120.306 119.070 0.410 0.000 2.505 117 H HA 0.053 4.608 4.556 -0.000 0.000 0.289 117 H C 0.001 175.478 175.328 0.249 0.000 1.052 117 H CA -0.246 55.960 56.048 0.263 0.000 1.156 117 H CB -0.059 29.820 29.762 0.195 0.000 1.507 117 H HN 0.302 nan 8.280 nan 0.000 0.548 118 H N -2.565 116.666 119.070 0.268 0.000 3.016 118 H HA 0.179 4.735 4.556 -0.000 0.000 0.362 118 H C -0.503 174.885 175.328 0.100 0.000 1.233 118 H CA -0.756 55.329 56.048 0.063 0.000 1.124 118 H CB 0.947 30.714 29.762 0.008 0.000 1.850 118 H HN 0.221 nan 8.280 nan 0.000 0.549 119 H N 0.220 119.244 119.070 -0.077 0.000 2.553 119 H HA -0.007 4.549 4.556 -0.000 0.000 0.276 119 H C 0.258 175.392 175.328 -0.324 0.000 0.979 119 H CA 0.107 56.008 56.048 -0.245 0.000 1.268 119 H CB 0.634 30.317 29.762 -0.132 0.000 1.450 119 H HN 0.536 nan 8.280 nan 0.000 0.527 120 N N 2.500 121.186 118.700 -0.024 0.000 2.895 120 N HA 0.046 4.786 4.740 -0.000 0.000 0.277 120 N C -0.456 174.978 175.510 -0.126 0.000 1.185 120 N CA 0.090 53.077 53.050 -0.105 0.000 1.106 120 N CB -0.428 38.032 38.487 -0.044 0.000 1.422 120 N HN 0.284 nan 8.380 nan 0.000 0.521 121 I N 0.856 121.183 120.570 -0.404 0.000 2.696 121 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 121 I C 0.961 176.909 176.117 -0.281 0.000 1.129 121 I CA -0.166 60.867 61.300 -0.444 0.000 1.410 121 I CB 0.687 38.248 38.000 -0.732 0.000 1.399 121 I HN 0.380 nan 8.210 nan 0.000 0.579 122 T N 2.741 117.165 114.554 -0.218 0.000 2.887 122 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 122 T C -0.844 173.803 174.700 -0.090 0.000 1.021 122 T CA -0.722 61.273 62.100 -0.175 0.000 1.000 122 T CB 1.666 70.426 68.868 -0.180 0.000 1.034 122 T HN 0.531 nan 8.240 nan 0.000 0.467 123 Y N -0.404 119.788 120.300 -0.179 0.000 2.553 123 Y HA 0.831 5.381 4.550 -0.000 0.000 0.347 123 Y C -1.781 174.144 175.900 0.041 0.000 1.019 123 Y CA -2.011 56.035 58.100 -0.089 0.000 1.032 123 Y CB 1.438 39.792 38.460 -0.176 0.000 1.284 123 Y HN 0.929 nan 8.280 nan 0.000 0.466 124 W N 5.585 126.888 121.300 0.004 0.000 2.683 124 W HA 0.635 5.295 4.660 -0.000 0.000 0.329 124 W C -2.028 174.506 176.519 0.025 0.000 1.037 124 W CA -2.328 54.958 57.345 -0.098 0.000 1.232 124 W CB 1.524 30.937 29.460 -0.078 0.000 1.390 124 W HN 0.520 nan 8.180 nan 0.000 0.465 125 I N 6.676 127.278 120.570 0.054 0.000 2.256 125 I HA 0.023 4.193 4.170 -0.000 0.000 0.294 125 I C 1.519 177.351 176.117 -0.475 0.000 1.127 125 I CA 0.100 61.310 61.300 -0.151 0.000 1.247 125 I CB 0.356 38.378 38.000 0.036 0.000 1.460 125 I HN 0.693 nan 8.210 nan 0.000 0.511 126 Q N 4.881 124.152 119.800 -0.882 0.000 2.050 126 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 126 Q C 0.295 176.111 176.000 -0.306 0.000 0.980 126 Q CA 1.686 56.910 55.803 -0.966 0.000 0.840 126 Q CB 0.435 28.580 28.738 -0.987 0.000 0.898 126 Q HN 0.879 nan 8.270 nan 0.000 0.424 127 N N -3.102 115.461 118.700 -0.229 0.000 3.316 127 N HA 0.247 4.987 4.740 -0.000 0.000 0.300 127 N C -1.635 173.767 175.510 -0.180 0.000 1.567 127 N CA -0.649 52.378 53.050 -0.039 0.000 0.821 127 N CB 0.377 38.910 38.487 0.077 0.000 1.748 127 N HN -0.032 nan 8.380 nan 0.000 0.603 128 Y N -1.533 118.803 120.300 0.061 0.000 2.665 128 Y HA 0.675 5.225 4.550 -0.000 0.000 0.336 128 Y C 0.240 175.793 175.900 -0.579 0.000 1.085 128 Y CA -1.056 56.907 58.100 -0.229 0.000 1.096 128 Y CB 1.798 40.167 38.460 -0.153 0.000 1.301 128 Y HN 0.628 nan 8.280 nan 0.000 0.493 129 S N 0.098 115.256 115.700 -0.903 0.000 2.541 129 S HA 0.197 4.667 4.470 -0.000 0.000 0.283 129 S C 0.490 174.945 174.600 -0.242 0.000 1.196 129 S CA -0.591 57.213 58.200 -0.660 0.000 1.062 129 S CB 0.637 63.310 63.200 -0.879 0.000 1.009 129 S HN 0.755 nan 8.310 nan 0.000 0.502 130 E N 2.238 122.378 120.200 -0.101 0.000 2.516 130 E HA -0.053 4.296 4.350 -0.000 0.000 0.199 130 E C 0.012 176.588 176.600 -0.039 0.000 1.069 130 E CA 0.428 56.798 56.400 -0.050 0.000 0.876 130 E CB -0.087 29.605 29.700 -0.013 0.000 0.843 130 E HN 0.568 nan 8.360 nan 0.000 0.530 131 D N 0.740 121.121 120.400 -0.032 0.000 2.277 131 D HA 0.111 4.751 4.640 -0.000 0.000 0.208 131 D C 0.485 176.774 176.300 -0.018 0.000 0.962 131 D CA 0.692 54.694 54.000 0.004 0.000 0.865 131 D CB 0.407 41.257 40.800 0.084 0.000 0.939 131 D HN 0.204 nan 8.370 nan 0.000 0.510 132 L N -0.170 121.017 121.223 -0.060 0.000 2.393 132 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 132 L C -2.526 174.292 176.870 -0.087 0.000 1.002 132 L CA -2.107 52.694 54.840 -0.065 0.000 0.818 132 L CB 2.482 44.501 42.059 -0.068 0.000 1.369 132 L HN -0.366 nan 8.230 nan 0.000 0.412 133 P HA 0.272 nan 4.420 nan 0.000 0.274 133 P C 0.107 177.327 177.300 -0.133 0.000 1.231 133 P CA -0.480 62.558 63.100 -0.103 0.000 0.790 133 P CB 0.735 32.391 31.700 -0.074 0.000 0.951 134 R N 1.693 122.043 120.500 -0.249 0.000 2.103 134 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 134 R C 1.987 178.239 176.300 -0.081 0.000 1.142 134 R CA 1.995 57.857 56.100 -0.396 0.000 0.960 134 R CB -1.120 28.801 30.300 -0.631 0.000 0.858 134 R HN 0.537 nan 8.270 nan 0.000 0.439 135 A N 0.718 123.503 122.820 -0.059 0.000 1.940 135 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 135 A C 2.390 179.982 177.584 0.013 0.000 1.176 135 A CA 1.592 53.633 52.037 0.006 0.000 0.631 135 A CB -0.494 18.502 19.000 -0.007 0.000 0.814 135 A HN 0.136 nan 8.150 nan 0.000 0.446 136 V N 0.083 119.984 119.914 -0.021 0.000 2.307 136 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 136 V C 2.413 178.467 176.094 -0.067 0.000 1.045 136 V CA 1.890 64.166 62.300 -0.040 0.000 1.024 136 V CB -0.657 31.134 31.823 -0.052 0.000 0.651 136 V HN 0.570 nan 8.190 nan 0.000 0.449 137 I N 0.135 120.671 120.570 -0.057 0.000 2.179 137 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 137 I C 2.358 178.416 176.117 -0.099 0.000 1.088 137 I CA 1.601 62.802 61.300 -0.166 0.000 1.357 137 I CB -0.581 37.441 38.000 0.036 0.000 1.051 137 I HN 0.307 nan 8.210 nan 0.000 0.409 138 D N 0.770 121.286 120.400 0.193 0.000 2.116 138 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 138 D C 1.743 178.179 176.300 0.227 0.000 0.998 138 D CA 1.811 55.998 54.000 0.313 0.000 0.836 138 D CB -0.475 40.515 40.800 0.317 0.000 0.951 138 D HN 0.373 nan 8.370 nan 0.000 0.449 139 D N 0.090 120.560 120.400 0.116 0.000 2.117 139 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 139 D C 1.943 178.272 176.300 0.048 0.000 0.982 139 D CA 1.598 55.648 54.000 0.083 0.000 0.828 139 D CB -0.074 40.740 40.800 0.024 0.000 0.967 139 D HN 0.099 nan 8.370 nan 0.000 0.464 140 A N -0.373 122.414 122.820 -0.054 0.000 1.883 140 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 140 A C 2.014 179.650 177.584 0.086 0.000 1.186 140 A CA 1.292 53.283 52.037 -0.075 0.000 0.624 140 A CB -1.102 17.739 19.000 -0.265 0.000 0.822 140 A HN 0.320 nan 8.150 nan 0.000 0.444 141 F N 0.016 120.040 119.950 0.123 0.000 2.186 141 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 141 F C 2.805 178.692 175.800 0.146 0.000 1.090 141 F CA 0.262 58.330 58.000 0.112 0.000 1.307 141 F CB -1.058 38.020 39.000 0.129 0.000 1.019 141 F HN 0.264 nan 8.300 nan 0.000 0.489 142 A N 0.253 123.312 122.820 0.399 0.000 1.902 142 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 142 A C 2.380 180.151 177.584 0.312 0.000 1.181 142 A CA 1.580 53.843 52.037 0.377 0.000 0.623 142 A CB -0.639 18.554 19.000 0.322 0.000 0.818 142 A HN 0.304 nan 8.150 nan 0.000 0.443 143 R N -0.701 119.951 120.500 0.254 0.000 2.115 143 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 143 R C 2.454 179.024 176.300 0.450 0.000 1.100 143 R CA 0.997 57.248 56.100 0.251 0.000 0.980 143 R CB -0.391 29.909 30.300 0.001 0.000 0.875 143 R HN 0.515 nan 8.270 nan 0.000 0.445 144 A N 0.698 123.800 122.820 0.470 0.000 1.902 144 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 144 A C 1.784 179.456 177.584 0.147 0.000 1.181 144 A CA 1.160 53.326 52.037 0.214 0.000 0.623 144 A CB -0.496 18.525 19.000 0.035 0.000 0.818 144 A HN 0.162 nan 8.150 nan 0.000 0.443 145 F N 0.223 120.264 119.950 0.152 0.000 2.146 145 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 145 F C 2.803 178.586 175.800 -0.028 0.000 1.096 145 F CA 0.590 58.426 58.000 -0.273 0.000 1.275 145 F CB -0.830 37.708 39.000 -0.770 0.000 1.008 145 F HN 0.251 nan 8.300 nan 0.000 0.480 146 A N 0.203 123.198 122.820 0.291 0.000 1.986 146 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 146 A C 2.279 179.970 177.584 0.179 0.000 1.171 146 A CA 1.552 53.742 52.037 0.256 0.000 0.640 146 A CB -1.170 17.955 19.000 0.208 0.000 0.811 146 A HN 0.424 nan 8.150 nan 0.000 0.451 147 L N -2.761 118.504 121.223 0.071 0.000 2.046 147 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 147 L C 2.585 179.371 176.870 -0.140 0.000 1.077 147 L CA 1.547 56.306 54.840 -0.134 0.000 0.747 147 L CB -0.520 41.296 42.059 -0.406 0.000 0.896 147 L HN 0.650 nan 8.230 nan 0.000 0.432 148 W N -0.429 120.981 121.300 0.184 0.000 2.453 148 W HA -0.110 4.550 4.660 -0.000 0.000 0.289 148 W C 2.937 179.624 176.519 0.281 0.000 1.215 148 W CA 0.786 58.274 57.345 0.238 0.000 1.297 148 W CB -0.374 29.267 29.460 0.301 0.000 1.113 148 W HN 0.146 nan 8.180 nan 0.000 0.551 149 S N 0.207 116.259 115.700 0.586 0.000 2.481 149 S HA 0.039 4.508 4.470 -0.000 0.000 0.231 149 S C 1.808 176.538 174.600 0.218 0.000 0.996 149 S CA 0.804 59.233 58.200 0.383 0.000 0.942 149 S CB -0.530 62.919 63.200 0.414 0.000 0.768 149 S HN 0.121 nan 8.310 nan 0.000 0.520 150 A N 1.445 124.382 122.820 0.195 0.000 2.066 150 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 150 A C 2.018 179.664 177.584 0.105 0.000 1.157 150 A CA 1.216 53.325 52.037 0.121 0.000 0.670 150 A CB -0.551 18.501 19.000 0.086 0.000 0.804 150 A HN 1.182 nan 8.150 nan 0.000 0.453 151 V N -3.081 116.916 119.914 0.137 0.000 3.276 151 V HA 0.355 4.474 4.120 -0.000 0.000 0.319 151 V C 0.263 176.442 176.094 0.141 0.000 1.427 151 V CA 0.568 62.945 62.300 0.127 0.000 1.102 151 V CB -0.971 30.931 31.823 0.132 0.000 1.020 151 V HN 0.558 nan 8.190 nan 0.000 0.456 152 T N -3.436 111.195 114.554 0.128 0.000 2.816 152 T HA 0.567 4.916 4.350 -0.000 0.000 0.299 152 T C -2.644 172.045 174.700 -0.017 0.000 1.230 152 T CA -0.786 61.357 62.100 0.071 0.000 1.007 152 T CB 1.763 70.686 68.868 0.092 0.000 1.289 152 T HN -0.011 nan 8.240 nan 0.000 0.508 153 P HA 0.238 nan 4.420 nan 0.000 0.245 153 P C 0.267 177.409 177.300 -0.263 0.000 1.212 153 P CA -0.174 62.836 63.100 -0.151 0.000 0.774 153 P CB 0.009 31.627 31.700 -0.137 0.000 0.999 154 L N 0.752 121.767 121.223 -0.348 0.000 2.461 154 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 154 L C 1.106 177.725 176.870 -0.419 0.000 1.197 154 L CA 0.336 54.887 54.840 -0.482 0.000 0.836 154 L CB 0.330 42.030 42.059 -0.598 0.000 1.105 154 L HN 0.041 nan 8.230 nan 0.000 0.477 155 T N -1.134 113.078 114.554 -0.571 0.000 2.907 155 T HA 0.662 5.011 4.350 -0.000 0.000 0.292 155 T C -0.790 173.458 174.700 -0.753 0.000 1.043 155 T CA -0.663 61.186 62.100 -0.418 0.000 1.003 155 T CB 1.506 70.263 68.868 -0.185 0.000 1.084 155 T HN 0.163 nan 8.240 nan 0.000 0.483 156 F N 0.818 120.701 119.950 -0.112 0.000 2.499 156 F HA 0.537 5.064 4.527 -0.000 0.000 0.333 156 F C 0.368 176.126 175.800 -0.070 0.000 1.138 156 F CA -0.646 57.232 58.000 -0.202 0.000 0.945 156 F CB 2.417 41.150 39.000 -0.446 0.000 1.181 156 F HN 0.610 nan 8.300 nan 0.000 0.435 157 T N 3.249 117.788 114.554 -0.026 0.000 2.779 157 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 157 T C -0.217 174.217 174.700 -0.443 0.000 0.987 157 T CA -0.747 61.275 62.100 -0.130 0.000 0.966 157 T CB 1.339 70.132 68.868 -0.124 0.000 0.933 157 T HN 0.504 nan 8.240 nan 0.000 0.442 158 R N 2.799 122.955 120.500 -0.573 0.000 2.389 158 R HA 0.529 4.869 4.340 -0.000 0.000 0.295 158 R C -0.155 175.802 176.300 -0.571 0.000 1.075 158 R CA -0.318 55.197 56.100 -0.974 0.000 1.005 158 R CB 0.201 30.119 30.300 -0.637 0.000 0.987 158 R HN 0.564 nan 8.270 nan 0.000 0.452 159 V N 2.118 121.663 119.914 -0.616 0.000 3.164 159 V HA 0.520 4.639 4.120 -0.000 0.000 0.313 159 V C -1.013 174.675 176.094 -0.676 0.000 1.188 159 V CA -0.804 61.247 62.300 -0.415 0.000 1.058 159 V CB 1.673 33.337 31.823 -0.264 0.000 1.110 159 V HN 0.833 nan 8.190 nan 0.000 0.453 160 Y N 0.665 120.739 120.300 -0.377 0.000 2.696 160 Y HA 0.663 5.212 4.550 -0.000 0.000 0.255 160 Y C 0.730 175.835 175.900 -1.326 0.000 1.103 160 Y CA 0.246 57.921 58.100 -0.708 0.000 1.126 160 Y CB 0.596 38.903 38.460 -0.255 0.000 1.197 160 Y HN 0.933 nan 8.280 nan 0.000 0.574 161 S N -0.688 114.288 115.700 -1.206 0.000 2.685 161 S HA 0.425 4.895 4.470 -0.000 0.000 0.282 161 S C 0.854 174.985 174.600 -0.781 0.000 1.159 161 S CA -1.104 56.442 58.200 -1.091 0.000 0.833 161 S CB 1.538 64.461 63.200 -0.463 0.000 1.151 161 S HN 0.304 nan 8.310 nan 0.000 0.485 162 R N 0.326 120.609 120.500 -0.361 0.000 2.328 162 R HA -0.018 4.322 4.340 -0.000 0.000 0.207 162 R C -0.280 176.049 176.300 0.048 0.000 1.056 162 R CA 1.092 57.247 56.100 0.091 0.000 1.016 162 R CB -0.963 29.421 30.300 0.140 0.000 0.872 162 R HN 0.625 nan 8.270 nan 0.000 0.471 163 D N 1.905 122.268 120.400 -0.063 0.000 2.312 163 D HA 0.033 4.672 4.640 -0.000 0.000 0.211 163 D C 0.703 176.981 176.300 -0.038 0.000 0.964 163 D CA 0.793 54.762 54.000 -0.052 0.000 0.877 163 D CB -0.046 40.696 40.800 -0.095 0.000 0.924 163 D HN 0.361 nan 8.370 nan 0.000 0.515 164 A N 1.293 124.108 122.820 -0.007 0.000 2.520 164 A HA -0.047 4.273 4.320 -0.000 0.000 0.235 164 A C 1.113 178.715 177.584 0.030 0.000 1.065 164 A CA 0.036 52.081 52.037 0.012 0.000 0.764 164 A CB 0.476 19.555 19.000 0.132 0.000 1.002 164 A HN -0.070 nan 8.150 nan 0.000 0.502 165 D N 0.785 121.144 120.400 -0.067 0.000 2.103 165 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 165 D C 0.339 176.677 176.300 0.062 0.000 0.978 165 D CA 1.505 55.415 54.000 -0.151 0.000 0.829 165 D CB -0.005 40.390 40.800 -0.675 0.000 0.981 165 D HN 0.563 nan 8.370 nan 0.000 0.464 166 I N 1.950 122.566 120.570 0.076 0.000 2.371 166 I HA 0.116 4.285 4.170 -0.000 0.000 0.282 166 I C -0.540 175.711 176.117 0.222 0.000 1.031 166 I CA -0.521 60.896 61.300 0.196 0.000 1.180 166 I CB 2.074 40.184 38.000 0.183 0.000 1.336 166 I HN -0.357 nan 8.210 nan 0.000 0.467 167 V N 7.631 127.682 119.914 0.228 0.000 2.385 167 V HA 0.323 4.443 4.120 -0.000 0.000 0.269 167 V C 0.351 176.532 176.094 0.146 0.000 1.043 167 V CA -0.240 62.182 62.300 0.202 0.000 0.906 167 V CB 1.138 33.094 31.823 0.222 0.000 0.995 167 V HN 0.471 nan 8.190 nan 0.000 0.467 168 I N 5.584 126.167 120.570 0.021 0.000 2.331 168 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 168 I C 0.001 176.049 176.117 -0.114 0.000 0.998 168 I CA -0.017 61.267 61.300 -0.027 0.000 1.267 168 I CB 1.266 39.123 38.000 -0.239 0.000 1.386 168 I HN 0.702 nan 8.210 nan 0.000 0.476 169 Q N 6.145 125.931 119.800 -0.024 0.000 2.377 169 Q HA 0.491 4.830 4.340 -0.000 0.000 0.279 169 Q C -2.024 173.923 176.000 -0.088 0.000 1.049 169 Q CA -0.642 55.102 55.803 -0.099 0.000 0.825 169 Q CB 2.230 30.827 28.738 -0.235 0.000 1.401 169 Q HN 0.458 nan 8.270 nan 0.000 0.404 170 F N 0.802 120.759 119.950 0.011 0.000 2.421 170 F HA 0.839 5.366 4.527 -0.000 0.000 0.337 170 F C 0.799 176.624 175.800 0.041 0.000 1.105 170 F CA 0.171 58.207 58.000 0.059 0.000 1.049 170 F CB 2.357 41.375 39.000 0.030 0.000 1.139 170 F HN 0.664 nan 8.300 nan 0.000 0.479 171 G N 0.615 109.558 108.800 0.239 0.000 2.660 171 G HA2 0.624 4.584 3.960 -0.000 0.000 0.290 171 G HA3 0.624 4.584 3.960 -0.000 0.000 0.290 171 G C -2.026 173.057 174.900 0.306 0.000 1.432 171 G CA -0.863 44.364 45.100 0.212 0.000 0.807 171 G HN 0.780 nan 8.290 nan 0.000 0.485 172 V N -2.419 117.690 119.914 0.325 0.000 2.709 172 V HA 0.889 5.009 4.120 -0.000 0.000 0.308 172 V C 0.902 177.211 176.094 0.359 0.000 1.062 172 V CA 0.598 63.087 62.300 0.316 0.000 0.901 172 V CB 0.515 32.454 31.823 0.192 0.000 1.003 172 V HN 2.944 nan 8.190 nan 0.000 0.425 173 A N 3.776 126.824 122.820 0.380 0.000 5.391 173 A HA -0.228 4.091 4.320 -0.000 0.000 0.315 173 A C 0.381 178.148 177.584 0.306 0.000 1.874 173 A CA 1.642 53.854 52.037 0.291 0.000 0.714 173 A CB -2.210 16.897 19.000 0.179 0.000 1.335 173 A HN 1.392 nan 8.150 nan 0.000 0.382 174 E N 1.297 121.595 120.200 0.164 0.000 2.316 174 E HA 0.505 4.854 4.350 -0.000 0.000 0.275 174 E C 0.149 176.816 176.600 0.112 0.000 1.029 174 E CA 0.756 57.181 56.400 0.042 0.000 0.871 174 E CB 0.349 30.051 29.700 0.003 0.000 1.022 174 E HN 0.802 nan 8.360 nan 0.000 0.418 175 H N 0.601 119.689 119.070 0.030 0.000 2.750 175 H HA 0.427 4.983 4.556 -0.000 0.000 0.252 175 H C 0.742 176.074 175.328 0.008 0.000 1.176 175 H CA -0.521 55.542 56.048 0.024 0.000 0.987 175 H CB 0.364 30.136 29.762 0.016 0.000 1.810 175 H HN 0.634 nan 8.280 nan 0.000 0.630 176 G N 2.091 110.842 108.800 -0.081 0.000 2.182 176 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.248 176 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.248 176 G C 0.378 175.257 174.900 -0.035 0.000 1.042 176 G CA 0.648 45.722 45.100 -0.043 0.000 0.775 176 G HN 0.731 nan 8.290 nan 0.000 0.501 177 D N -1.919 118.428 120.400 -0.089 0.000 2.525 177 D HA 0.366 5.006 4.640 -0.000 0.000 0.231 177 D C 1.623 177.931 176.300 0.014 0.000 1.216 177 D CA 0.844 54.869 54.000 0.042 0.000 0.813 177 D CB -0.367 40.594 40.800 0.267 0.000 1.108 177 D HN 1.492 nan 8.370 nan 0.000 0.524 178 G N 0.228 108.930 108.800 -0.163 0.000 2.175 178 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 178 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 178 G C -0.348 174.181 174.900 -0.618 0.000 0.982 178 G CA 0.218 45.099 45.100 -0.365 0.000 0.641 178 G HN 0.341 nan 8.290 nan 0.000 0.527 179 Y N 0.860 121.065 120.300 -0.158 0.000 2.748 179 Y HA 0.470 5.020 4.550 -0.000 0.000 0.359 179 Y C -2.330 173.472 175.900 -0.165 0.000 1.030 179 Y CA -2.380 55.647 58.100 -0.121 0.000 1.169 179 Y CB 1.351 39.722 38.460 -0.148 0.000 1.127 179 Y HN 0.005 nan 8.280 nan 0.000 0.644 180 P HA -0.039 nan 4.420 nan 0.000 0.267 180 P C -0.217 177.168 177.300 0.142 0.000 1.200 180 P CA 0.249 63.322 63.100 -0.044 0.000 0.772 180 P CB 0.606 32.304 31.700 -0.003 0.000 0.855 181 F N 1.657 121.822 119.950 0.359 0.000 2.403 181 F HA 0.109 4.635 4.527 -0.000 0.000 0.320 181 F C 1.622 177.505 175.800 0.138 0.000 1.176 181 F CA 0.110 58.244 58.000 0.223 0.000 1.206 181 F CB 0.130 39.218 39.000 0.147 0.000 1.235 181 F HN 0.361 nan 8.300 nan 0.000 0.565 182 D N -0.991 119.610 120.400 0.335 0.000 2.368 182 D HA 0.370 5.010 4.640 -0.000 0.000 0.218 182 D C 0.833 177.205 176.300 0.119 0.000 1.112 182 D CA 0.365 54.473 54.000 0.180 0.000 0.834 182 D CB -0.101 40.780 40.800 0.135 0.000 0.953 182 D HN 0.753 nan 8.370 nan 0.000 0.505 183 G N 0.694 109.568 108.800 0.123 0.000 2.681 183 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 183 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 183 G C -0.477 174.425 174.900 0.005 0.000 1.353 183 G CA -0.525 44.613 45.100 0.063 0.000 0.872 183 G HN 0.489 nan 8.290 nan 0.000 0.557 184 K N 0.810 121.205 120.400 -0.009 0.000 2.524 184 K HA 0.319 4.639 4.320 -0.000 0.000 0.279 184 K C 0.702 177.280 176.600 -0.037 0.000 0.993 184 K CA 0.936 57.199 56.287 -0.039 0.000 1.030 184 K CB -0.047 32.437 32.500 -0.028 0.000 0.891 184 K HN 0.764 nan 8.250 nan 0.000 0.488 185 D N 1.164 121.526 120.400 -0.064 0.000 4.160 185 D HA -0.218 4.422 4.640 -0.000 0.000 0.291 185 D C 0.705 176.972 176.300 -0.056 0.000 2.226 185 D CA 1.368 55.339 54.000 -0.047 0.000 1.157 185 D CB -1.184 39.612 40.800 -0.007 0.000 1.020 185 D HN 0.919 nan 8.370 nan 0.000 1.219 186 G N -0.744 108.038 108.800 -0.030 0.000 2.561 186 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.289 186 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.289 186 G C -0.161 174.714 174.900 -0.043 0.000 1.169 186 G CA 0.512 45.603 45.100 -0.014 0.000 0.980 186 G HN 0.835 nan 8.290 nan 0.000 0.550 187 L N 1.497 122.716 121.223 -0.005 0.000 2.380 187 L HA 0.531 4.870 4.340 -0.000 0.000 0.273 187 L C 1.634 178.431 176.870 -0.122 0.000 1.138 187 L CA 0.467 55.301 54.840 -0.009 0.000 0.832 187 L CB 1.236 43.365 42.059 0.116 0.000 1.124 187 L HN 0.501 nan 8.230 nan 0.000 0.454 188 L N 3.506 124.613 121.223 -0.194 0.000 2.408 188 L HA 0.468 4.808 4.340 -0.000 0.000 0.215 188 L C 0.600 177.350 176.870 -0.200 0.000 1.081 188 L CA 0.475 55.135 54.840 -0.299 0.000 0.840 188 L CB -0.197 41.589 42.059 -0.454 0.000 1.002 188 L HN 0.761 nan 8.230 nan 0.000 0.468 189 A N -0.873 121.846 122.820 -0.168 0.000 2.490 189 A HA 0.551 4.871 4.320 -0.000 0.000 0.292 189 A C -1.597 175.912 177.584 -0.126 0.000 1.047 189 A CA -0.631 51.256 52.037 -0.251 0.000 0.632 189 A CB 0.792 19.495 19.000 -0.495 0.000 1.323 189 A HN 0.324 nan 8.150 nan 0.000 0.448 190 H N -1.228 117.776 119.070 -0.111 0.000 3.046 190 H HA 0.860 5.416 4.556 -0.000 0.000 0.361 190 H C -0.746 174.314 175.328 -0.448 0.000 1.235 190 H CA -0.622 55.255 56.048 -0.286 0.000 1.146 190 H CB 1.755 31.314 29.762 -0.338 0.000 1.859 190 H HN 1.680 nan 8.280 nan 0.000 0.548 191 A N 2.037 124.654 122.820 -0.339 0.000 2.475 191 A HA 0.614 4.934 4.320 -0.000 0.000 0.301 191 A C -1.819 175.454 177.584 -0.518 0.000 1.059 191 A CA -0.753 51.106 52.037 -0.296 0.000 0.710 191 A CB 1.452 20.427 19.000 -0.042 0.000 1.288 191 A HN 0.425 nan 8.150 nan 0.000 0.408 192 F N 1.925 121.757 119.950 -0.196 0.000 2.422 192 F HA 0.564 5.091 4.527 -0.000 0.000 0.333 192 F C -1.786 173.924 175.800 -0.150 0.000 1.095 192 F CA -2.373 55.497 58.000 -0.217 0.000 1.038 192 F CB 1.293 40.157 39.000 -0.226 0.000 1.156 192 F HN 0.326 nan 8.300 nan 0.000 0.483 193 P HA 0.121 nan 4.420 nan 0.000 0.272 193 P C -2.721 174.410 177.300 -0.283 0.000 1.240 193 P CA -1.398 61.617 63.100 -0.141 0.000 0.791 193 P CB 0.035 31.638 31.700 -0.162 0.000 0.978 194 P HA 0.137 nan 4.420 nan 0.000 0.263 194 P C 0.388 177.215 177.300 -0.787 0.000 1.168 194 P CA 1.392 63.682 63.100 -1.351 0.000 0.759 194 P CB -0.202 30.519 31.700 -1.632 0.000 0.782 195 G N 2.650 111.036 108.800 -0.689 0.000 2.337 195 G HA2 0.302 4.262 3.960 -0.000 0.000 0.298 195 G HA3 0.302 4.262 3.960 -0.000 0.000 0.298 195 G C -3.360 171.552 174.900 0.020 0.000 1.335 195 G CA -0.814 44.147 45.100 -0.232 0.000 0.875 195 G HN 0.333 nan 8.290 nan 0.000 0.579 196 P HA 0.549 nan 4.420 nan 0.000 0.278 196 P C 1.097 178.416 177.300 0.033 0.000 1.258 196 P CA 1.261 64.401 63.100 0.066 0.000 0.811 196 P CB 1.266 32.986 31.700 0.033 0.000 1.063 197 G N 1.287 110.113 108.800 0.043 0.000 2.583 197 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.292 197 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.292 197 G C 0.906 175.795 174.900 -0.019 0.000 1.203 197 G CA 0.305 45.410 45.100 0.008 0.000 0.987 197 G HN 0.571 nan 8.290 nan 0.000 0.554 198 I N 1.602 122.092 120.570 -0.133 0.000 2.756 198 I HA -0.010 4.160 4.170 -0.000 0.000 0.262 198 I C 0.987 176.871 176.117 -0.388 0.000 1.225 198 I CA 0.808 61.920 61.300 -0.313 0.000 1.472 198 I CB -0.320 37.342 38.000 -0.563 0.000 1.094 198 I HN 0.390 nan 8.210 nan 0.000 0.454 199 Q N 0.897 120.575 119.800 -0.202 0.000 2.330 199 Q HA 0.111 4.451 4.340 -0.000 0.000 0.279 199 Q C 1.113 177.182 176.000 0.115 0.000 1.024 199 Q CA 1.131 56.893 55.803 -0.067 0.000 0.900 199 Q CB 0.554 29.245 28.738 -0.078 0.000 1.221 199 Q HN 0.586 nan 8.270 nan 0.000 0.396 200 G N 2.776 111.693 108.800 0.195 0.000 2.217 200 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 200 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 200 G C -0.196 174.922 174.900 0.363 0.000 0.990 200 G CA 0.143 45.486 45.100 0.405 0.000 0.627 200 G HN 0.579 nan 8.290 nan 0.000 0.522 201 D N 0.989 121.550 120.400 0.269 0.000 2.362 201 D HA 0.615 5.254 4.640 -0.000 0.000 0.242 201 D C 0.478 176.889 176.300 0.185 0.000 1.132 201 D CA 1.063 55.193 54.000 0.216 0.000 0.907 201 D CB 1.380 42.246 40.800 0.110 0.000 1.195 201 D HN 0.915 nan 8.370 nan 0.000 0.429 202 A N 2.067 124.972 122.820 0.143 0.000 2.357 202 A HA 0.480 4.800 4.320 -0.000 0.000 0.295 202 A C -1.051 176.554 177.584 0.035 0.000 1.121 202 A CA -0.638 51.407 52.037 0.013 0.000 0.742 202 A CB 0.567 19.637 19.000 0.117 0.000 1.181 202 A HN 0.664 nan 8.150 nan 0.000 0.454 203 H N 0.736 119.706 119.070 -0.167 0.000 2.529 203 H HA 0.639 5.195 4.556 -0.000 0.000 0.348 203 H C -1.484 173.518 175.328 -0.543 0.000 1.152 203 H CA -0.609 55.338 56.048 -0.168 0.000 1.202 203 H CB 1.971 31.785 29.762 0.087 0.000 1.562 203 H HN 0.573 nan 8.280 nan 0.000 0.515 204 F N 0.553 120.365 119.950 -0.229 0.000 2.520 204 F HA 0.109 4.636 4.527 -0.000 0.000 0.322 204 F C 0.225 175.722 175.800 -0.505 0.000 1.103 204 F CA -1.006 56.719 58.000 -0.458 0.000 0.926 204 F CB 1.420 39.826 39.000 -0.990 0.000 1.154 204 F HN 0.494 nan 8.300 nan 0.000 0.453 205 D N 2.189 122.187 120.400 -0.670 0.000 2.344 205 D HA -0.000 4.640 4.640 -0.000 0.000 0.253 205 D C 0.473 176.823 176.300 0.083 0.000 1.255 205 D CA 0.314 53.755 54.000 -0.933 0.000 0.894 205 D CB 0.625 40.784 40.800 -1.069 0.000 1.067 205 D HN 0.489 nan 8.370 nan 0.000 0.492 206 D N 2.290 122.809 120.400 0.198 0.000 2.352 206 D HA -0.071 4.569 4.640 -0.000 0.000 0.232 206 D C 0.621 177.018 176.300 0.162 0.000 1.055 206 D CA 0.201 54.427 54.000 0.377 0.000 0.891 206 D CB 0.316 41.309 40.800 0.321 0.000 0.897 206 D HN 0.354 nan 8.370 nan 0.000 0.529 207 D N 0.073 120.498 120.400 0.041 0.000 2.355 207 D HA -0.022 4.617 4.640 -0.000 0.000 0.218 207 D C 0.209 176.457 176.300 -0.088 0.000 1.004 207 D CA 0.449 54.445 54.000 -0.007 0.000 0.880 207 D CB 0.393 41.191 40.800 -0.004 0.000 0.911 207 D HN 0.308 nan 8.370 nan 0.000 0.528 208 E N 0.531 120.618 120.200 -0.188 0.000 2.248 208 E HA 0.198 4.547 4.350 -0.000 0.000 0.272 208 E C -0.090 176.219 176.600 -0.486 0.000 1.008 208 E CA -1.032 55.127 56.400 -0.402 0.000 0.856 208 E CB 1.872 31.106 29.700 -0.777 0.000 1.120 208 E HN -0.046 nan 8.360 nan 0.000 0.397 209 L N 2.379 123.375 121.223 -0.378 0.000 2.315 209 L HA 0.216 4.556 4.340 -0.000 0.000 0.283 209 L C -1.264 175.393 176.870 -0.355 0.000 1.089 209 L CA -0.123 54.559 54.840 -0.264 0.000 0.833 209 L CB -0.105 41.855 42.059 -0.164 0.000 1.170 209 L HN 0.388 nan 8.230 nan 0.000 0.442 210 W N 5.156 126.478 121.300 0.037 0.000 2.361 210 W HA 0.642 5.302 4.660 -0.000 0.000 0.309 210 W C 0.606 177.123 176.519 -0.005 0.000 1.122 210 W CA -0.187 57.182 57.345 0.040 0.000 1.208 210 W CB 1.672 31.163 29.460 0.052 0.000 1.246 210 W HN 0.682 nan 8.180 nan 0.000 0.490 211 S N 2.315 118.159 115.700 0.240 0.000 3.144 211 S HA 0.821 5.291 4.470 -0.000 0.000 0.325 211 S C -1.510 173.170 174.600 0.134 0.000 1.161 211 S CA -0.518 57.750 58.200 0.112 0.000 0.920 211 S CB 0.387 63.593 63.200 0.011 0.000 1.340 211 S HN 0.364 nan 8.310 nan 0.000 0.681 212 L N 0.407 121.670 121.223 0.066 0.000 2.540 212 L HA 0.662 5.002 4.340 -0.000 0.000 0.256 212 L C 0.553 177.438 176.870 0.025 0.000 1.001 212 L CA -0.201 54.701 54.840 0.104 0.000 0.843 212 L CB 1.598 43.700 42.059 0.072 0.000 1.436 212 L HN 1.106 nan 8.230 nan 0.000 0.410 213 G N 1.388 110.261 108.800 0.120 0.000 2.641 213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 213 G C -0.404 174.109 174.900 -0.645 0.000 1.315 213 G CA -0.228 44.887 45.100 0.025 0.000 0.907 213 G HN 0.615 nan 8.290 nan 0.000 0.572 214 K N 0.712 120.819 120.400 -0.488 0.000 2.276 214 K HA 0.511 4.831 4.320 -0.000 0.000 0.259 214 K C 0.823 177.198 176.600 -0.374 0.000 1.001 214 K CA 0.837 56.783 56.287 -0.569 0.000 0.927 214 K CB 0.384 32.782 32.500 -0.172 0.000 0.969 214 K HN 2.206 nan 8.250 nan 0.000 0.490 392 G N -0.023 108.617 108.800 -0.267 0.000 2.699 392 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 392 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 392 G C -1.650 173.034 174.900 -0.359 0.000 1.301 392 G CA -0.947 43.981 45.100 -0.287 0.000 0.816 392 G HN 0.356 nan 8.290 nan 0.000 0.595 393 Y N 0.309 120.424 120.300 -0.308 0.000 2.310 393 Y HA 0.564 5.113 4.550 -0.000 0.000 0.326 393 Y C 1.261 177.215 175.900 0.090 0.000 1.151 393 Y CA 0.461 58.383 58.100 -0.297 0.000 1.195 393 Y CB 1.943 39.969 38.460 -0.723 0.000 1.210 393 Y HN 0.724 nan 8.280 nan 0.000 0.483 394 S N 3.812 119.777 115.700 0.441 0.000 2.465 394 S HA 0.016 4.485 4.470 -0.000 0.000 0.280 394 S C 1.023 175.935 174.600 0.519 0.000 1.232 394 S CA -0.684 57.805 58.200 0.483 0.000 1.066 394 S CB 0.019 63.581 63.200 0.604 0.000 0.929 394 S HN 0.721 nan 8.310 nan 0.000 0.494 395 L N 7.127 128.604 121.223 0.424 0.000 2.131 395 L HA 0.075 4.415 4.340 -0.000 0.000 0.210 395 L C 1.640 178.546 176.870 0.060 0.000 1.092 395 L CA 1.871 56.792 54.840 0.135 0.000 0.759 395 L CB -1.025 40.961 42.059 -0.121 0.000 0.903 395 L HN 0.843 nan 8.230 nan 0.000 0.435 396 F N -0.160 119.797 119.950 0.013 0.000 2.051 396 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 396 F C 2.061 177.887 175.800 0.043 0.000 1.122 396 F CA 1.971 59.967 58.000 -0.007 0.000 1.201 396 F CB -0.630 38.389 39.000 0.032 0.000 0.978 396 F HN 0.038 nan 8.300 nan 0.000 0.472 397 L N -0.507 120.672 121.223 -0.074 0.000 2.046 397 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 397 L C 2.389 179.281 176.870 0.037 0.000 1.077 397 L CA 1.122 55.875 54.840 -0.146 0.000 0.747 397 L CB -0.897 41.241 42.059 0.132 0.000 0.896 397 L HN 0.053 nan 8.230 nan 0.000 0.432 398 V N 0.083 120.134 119.914 0.229 0.000 2.358 398 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 398 V C 2.760 178.936 176.094 0.138 0.000 1.047 398 V CA 1.746 64.207 62.300 0.268 0.000 1.035 398 V CB -0.872 31.218 31.823 0.446 0.000 0.658 398 V HN 0.466 nan 8.190 nan 0.000 0.452 399 A N 0.151 122.964 122.820 -0.012 0.000 1.902 399 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 399 A C 2.453 179.563 177.584 -0.791 0.000 1.181 399 A CA 2.086 53.898 52.037 -0.375 0.000 0.623 399 A CB -0.849 17.910 19.000 -0.402 0.000 0.818 399 A HN 0.567 nan 8.150 nan 0.000 0.443 400 A N -0.875 121.673 122.820 -0.453 0.000 1.908 400 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 400 A C 2.008 179.659 177.584 0.111 0.000 1.181 400 A CA 2.248 54.163 52.037 -0.204 0.000 0.627 400 A CB -0.931 17.842 19.000 -0.379 0.000 0.818 400 A HN 0.810 nan 8.150 nan 0.000 0.445 401 H N -0.694 118.356 119.070 -0.033 0.000 2.293 401 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 401 H C 2.278 177.594 175.328 -0.020 0.000 1.082 401 H CA 2.090 58.161 56.048 0.038 0.000 1.308 401 H CB -0.016 29.780 29.762 0.057 0.000 1.375 401 H HN 0.368 nan 8.280 nan 0.000 0.495 402 Q N -0.217 119.638 119.800 0.091 0.000 2.096 402 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 402 Q C 2.239 178.299 176.000 0.102 0.000 0.982 402 Q CA 1.169 57.005 55.803 0.055 0.000 0.850 402 Q CB -0.537 28.105 28.738 -0.161 0.000 0.901 402 Q HN 0.492 nan 8.270 nan 0.000 0.422 403 F N 0.435 120.383 119.950 -0.004 0.000 2.171 403 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 403 F C 2.423 178.100 175.800 -0.206 0.000 1.090 403 F CA 0.876 58.837 58.000 -0.064 0.000 1.293 403 F CB -1.460 37.447 39.000 -0.156 0.000 1.013 403 F HN 0.144 nan 8.300 nan 0.000 0.486 404 G N -0.707 108.046 108.800 -0.078 0.000 2.440 404 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 404 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 404 G C 1.646 176.346 174.900 -0.334 0.000 1.154 404 G CA 1.008 45.816 45.100 -0.486 0.000 0.767 404 G HN 0.339 nan 8.290 nan 0.000 0.552 405 H N 0.759 119.733 119.070 -0.160 0.000 2.326 405 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 405 H C 2.937 178.217 175.328 -0.081 0.000 1.081 405 H CA 1.148 57.105 56.048 -0.152 0.000 1.334 405 H CB -0.625 29.039 29.762 -0.162 0.000 1.385 405 H HN 0.373 nan 8.280 nan 0.000 0.504 406 A N 0.787 123.700 122.820 0.155 0.000 2.125 406 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 406 A C 2.344 180.094 177.584 0.276 0.000 1.156 406 A CA 0.832 53.004 52.037 0.225 0.000 0.671 406 A CB -0.629 18.574 19.000 0.338 0.000 0.794 406 A HN 0.311 nan 8.150 nan 0.000 0.459 407 L N -2.089 119.220 121.223 0.142 0.000 2.607 407 L HA 0.270 4.609 4.340 -0.000 0.000 0.228 407 L C 1.584 178.498 176.870 0.073 0.000 1.123 407 L CA 0.564 55.525 54.840 0.202 0.000 0.890 407 L CB 0.162 42.228 42.059 0.011 0.000 1.103 407 L HN 0.541 nan 8.230 nan 0.000 0.468 408 G N 0.148 108.917 108.800 -0.052 0.000 2.184 408 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 408 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 408 G C 0.110 174.968 174.900 -0.070 0.000 0.995 408 G CA -0.538 44.504 45.100 -0.097 0.000 0.651 408 G HN 0.126 nan 8.290 nan 0.000 0.511 409 L N 1.306 122.480 121.223 -0.082 0.000 2.371 409 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 409 L C 0.247 177.100 176.870 -0.027 0.000 1.124 409 L CA -0.753 54.041 54.840 -0.077 0.000 0.816 409 L CB 0.707 42.675 42.059 -0.152 0.000 1.129 409 L HN 0.038 nan 8.230 nan 0.000 0.448 410 D N -0.498 119.899 120.400 -0.005 0.000 2.529 410 D HA 0.273 4.913 4.640 -0.000 0.000 0.273 410 D C -0.244 176.098 176.300 0.070 0.000 1.197 410 D CA -0.417 53.594 54.000 0.018 0.000 1.070 410 D CB 0.485 41.285 40.800 0.000 0.000 1.134 410 D HN 0.398 nan 8.370 nan 0.000 0.590 411 H N -0.720 118.412 119.070 0.103 0.000 2.629 411 H HA 0.261 4.816 4.556 -0.000 0.000 0.357 411 H C 0.234 175.594 175.328 0.054 0.000 1.121 411 H CA -0.125 55.974 56.048 0.084 0.000 1.406 411 H CB 0.972 30.781 29.762 0.078 0.000 1.456 411 H HN 0.021 nan 8.280 nan 0.000 0.579 412 S N 0.468 116.295 115.700 0.212 0.000 2.654 412 S HA 0.089 4.559 4.470 -0.000 0.000 0.283 412 S C 1.123 175.831 174.600 0.180 0.000 1.180 412 S CA -0.339 57.955 58.200 0.157 0.000 1.021 412 S CB 0.947 64.231 63.200 0.141 0.000 1.018 412 S HN 0.746 nan 8.310 nan 0.000 0.532 413 S N 1.570 117.356 115.700 0.145 0.000 2.524 413 S HA 0.166 4.636 4.470 -0.000 0.000 0.216 413 S C 0.213 174.925 174.600 0.186 0.000 0.987 413 S CA -0.249 58.054 58.200 0.172 0.000 0.909 413 S CB -0.235 63.017 63.200 0.087 0.000 0.781 413 S HN 0.468 nan 8.310 nan 0.000 0.521 414 V N 4.193 124.146 119.914 0.064 0.000 2.405 414 V HA 0.226 4.346 4.120 -0.000 0.000 0.264 414 V C -1.484 174.390 176.094 -0.367 0.000 1.048 414 V CA -1.469 60.731 62.300 -0.166 0.000 0.966 414 V CB 0.743 32.343 31.823 -0.371 0.000 1.015 414 V HN 0.169 nan 8.190 nan 0.000 0.477 415 P HA -0.176 nan 4.420 nan 0.000 0.216 415 P C 1.250 178.096 177.300 -0.756 0.000 1.150 415 P CA 1.094 63.368 63.100 -1.376 0.000 0.843 415 P CB 0.204 31.435 31.700 -0.781 0.000 0.787 416 E N -0.991 118.954 120.200 -0.425 0.000 2.489 416 E HA 0.169 4.518 4.350 -0.000 0.000 0.193 416 E C 0.600 177.107 176.600 -0.154 0.000 1.057 416 E CA -0.025 56.243 56.400 -0.221 0.000 0.866 416 E CB -0.468 29.196 29.700 -0.060 0.000 0.916 416 E HN 0.067 nan 8.360 nan 0.000 0.500 417 A N 1.350 124.029 122.820 -0.235 0.000 2.322 417 A HA 0.301 4.621 4.320 -0.000 0.000 0.269 417 A C 0.951 178.564 177.584 0.047 0.000 1.094 417 A CA -0.564 51.419 52.037 -0.090 0.000 0.807 417 A CB 0.564 19.495 19.000 -0.114 0.000 1.047 417 A HN 0.206 nan 8.150 nan 0.000 0.487 418 L N 1.482 122.753 121.223 0.079 0.000 2.093 418 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 418 L C 1.689 178.730 176.870 0.286 0.000 1.085 418 L CA 1.867 56.778 54.840 0.118 0.000 0.755 418 L CB -0.355 41.725 42.059 0.035 0.000 0.904 418 L HN 0.649 nan 8.230 nan 0.000 0.435 419 M N -0.956 118.777 119.600 0.223 0.000 2.682 419 M HA 0.019 4.498 4.480 -0.000 0.000 0.235 419 M C -0.049 176.455 176.300 0.340 0.000 1.114 419 M CA -0.243 55.176 55.300 0.198 0.000 1.053 419 M CB -1.674 30.971 32.600 0.074 0.000 1.599 419 M HN 0.154 nan 8.290 nan 0.000 0.520 420 Y N 3.894 124.268 120.300 0.123 0.000 2.597 420 Y HA 0.050 4.600 4.550 -0.000 0.000 0.336 420 Y C -1.177 174.661 175.900 -0.104 0.000 1.216 420 Y CA -1.248 56.849 58.100 -0.005 0.000 1.463 420 Y CB 0.508 38.939 38.460 -0.048 0.000 1.303 420 Y HN 0.090 nan 8.280 nan 0.000 0.576 421 P HA -0.150 nan 4.420 nan 0.000 0.226 421 P C 0.119 177.146 177.300 -0.456 0.000 1.153 421 P CA 1.243 63.800 63.100 -0.906 0.000 0.777 421 P CB 0.242 31.409 31.700 -0.888 0.000 0.794 422 M N -0.320 119.081 119.600 -0.331 0.000 2.300 422 M HA 0.305 4.785 4.480 -0.000 0.000 0.348 422 M C -0.967 175.408 176.300 0.125 0.000 1.151 422 M CA -1.207 54.081 55.300 -0.020 0.000 1.046 422 M CB 1.410 34.064 32.600 0.090 0.000 1.647 422 M HN -0.245 nan 8.290 nan 0.000 0.451 423 Y N 4.698 125.017 120.300 0.031 0.000 2.309 423 Y HA 0.476 5.026 4.550 -0.000 0.000 0.327 423 Y C -0.778 175.192 175.900 0.116 0.000 1.172 423 Y CA 0.123 58.272 58.100 0.081 0.000 1.280 423 Y CB 0.673 39.226 38.460 0.154 0.000 1.234 423 Y HN 0.750 nan 8.280 nan 0.000 0.512 424 R N 6.899 126.984 120.500 -0.693 0.000 2.792 424 R HA 0.177 4.517 4.340 -0.000 0.000 0.285 424 R C -2.116 173.858 176.300 -0.543 0.000 1.207 424 R CA -0.650 55.198 56.100 -0.420 0.000 1.091 424 R CB 0.331 30.537 30.300 -0.156 0.000 1.263 424 R HN 0.717 nan 8.270 nan 0.000 0.403 425 F N 4.403 124.029 119.950 -0.539 0.000 2.538 425 F HA 0.342 4.869 4.527 -0.000 0.000 0.371 425 F C -0.144 175.567 175.800 -0.149 0.000 1.087 425 F CA 1.130 58.960 58.000 -0.283 0.000 1.250 425 F CB 0.869 39.838 39.000 -0.050 0.000 1.110 425 F HN 0.551 nan 8.300 nan 0.000 0.570 426 T N 2.366 116.304 114.554 -1.028 0.000 2.853 426 T HA 0.431 4.781 4.350 -0.000 0.000 0.311 426 T C -0.896 173.311 174.700 -0.822 0.000 1.307 426 T CA -1.175 60.507 62.100 -0.695 0.000 1.019 426 T CB 1.492 70.154 68.868 -0.343 0.000 1.264 426 T HN 0.655 nan 8.240 nan 0.000 0.497 427 E N 0.079 120.018 120.200 -0.436 0.000 2.322 427 E HA 0.631 4.981 4.350 -0.000 0.000 0.257 427 E C 0.583 177.085 176.600 -0.162 0.000 1.155 427 E CA -0.398 55.851 56.400 -0.251 0.000 0.936 427 E CB 0.780 30.430 29.700 -0.083 0.000 1.130 427 E HN 1.273 nan 8.360 nan 0.000 0.465 428 G N 0.783 109.531 108.800 -0.087 0.000 2.663 428 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.686 428 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.686 428 G C -2.678 172.194 174.900 -0.048 0.000 1.288 428 G CA -1.328 43.736 45.100 -0.060 0.000 0.836 428 G HN 0.388 nan 8.290 nan 0.000 0.584 429 P HA 0.228 nan 4.420 nan 0.000 0.260 429 P C -1.587 175.674 177.300 -0.065 0.000 1.185 429 P CA -0.493 62.586 63.100 -0.035 0.000 0.763 429 P CB 0.422 32.096 31.700 -0.044 0.000 0.776 430 P HA -0.065 nan 4.420 nan 0.000 0.217 430 P C 0.043 177.260 177.300 -0.138 0.000 1.150 430 P CA 1.000 64.015 63.100 -0.142 0.000 0.832 430 P CB 0.163 31.720 31.700 -0.239 0.000 0.787 431 L N 0.056 121.181 121.223 -0.164 0.000 2.361 431 L HA 0.139 4.479 4.340 -0.000 0.000 0.278 431 L C 0.907 177.760 176.870 -0.029 0.000 1.113 431 L CA -0.378 54.376 54.840 -0.143 0.000 0.849 431 L CB -0.022 41.905 42.059 -0.219 0.000 1.155 431 L HN 0.205 nan 8.230 nan 0.000 0.452 432 H N 4.028 123.061 119.070 -0.062 0.000 2.496 432 H HA 0.178 4.734 4.556 -0.000 0.000 0.342 432 H C 0.524 175.851 175.328 -0.003 0.000 1.170 432 H CA -0.362 55.666 56.048 -0.033 0.000 1.274 432 H CB 1.513 31.258 29.762 -0.027 0.000 1.538 432 H HN 0.548 nan 8.280 nan 0.000 0.542 433 K N 1.123 121.391 120.400 -0.220 0.000 2.127 433 K HA -0.230 4.089 4.320 -0.000 0.000 0.208 433 K C 1.323 178.059 176.600 0.227 0.000 1.047 433 K CA 2.176 58.463 56.287 0.001 0.000 0.927 433 K CB -0.004 32.429 32.500 -0.111 0.000 0.716 433 K HN 0.553 nan 8.250 nan 0.000 0.450 434 D N 0.889 121.588 120.400 0.498 0.000 2.117 434 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 434 D C 1.437 177.856 176.300 0.198 0.000 0.982 434 D CA 1.229 55.375 54.000 0.243 0.000 0.828 434 D CB 0.086 40.949 40.800 0.105 0.000 0.967 434 D HN 0.105 nan 8.370 nan 0.000 0.464 435 D N -0.225 120.310 120.400 0.224 0.000 2.097 435 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 435 D C 2.310 178.786 176.300 0.292 0.000 0.989 435 D CA 0.800 54.953 54.000 0.256 0.000 0.827 435 D CB -0.201 40.718 40.800 0.199 0.000 0.966 435 D HN 0.184 nan 8.370 nan 0.000 0.456 436 V N 2.180 122.218 119.914 0.206 0.000 2.295 436 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 436 V C 2.142 178.353 176.094 0.194 0.000 1.049 436 V CA 1.461 63.877 62.300 0.194 0.000 1.024 436 V CB -0.514 31.376 31.823 0.113 0.000 0.648 436 V HN 0.144 nan 8.190 nan 0.000 0.447 437 N N 0.924 119.720 118.700 0.160 0.000 2.120 437 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 437 N C 1.923 177.532 175.510 0.164 0.000 1.024 437 N CA 1.730 54.863 53.050 0.138 0.000 0.852 437 N CB -0.684 37.863 38.487 0.100 0.000 1.003 437 N HN 0.537 nan 8.380 nan 0.000 0.424 438 G N 1.163 110.066 108.800 0.171 0.000 2.421 438 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.216 438 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.216 438 G C 1.600 176.621 174.900 0.202 0.000 1.171 438 G CA 0.382 45.583 45.100 0.168 0.000 0.775 438 G HN 0.253 nan 8.290 nan 0.000 0.543 439 I N 0.403 121.126 120.570 0.255 0.000 2.315 439 I HA 0.037 4.207 4.170 -0.000 0.000 0.248 439 I C 2.716 178.994 176.117 0.268 0.000 1.117 439 I CA 0.893 62.358 61.300 0.275 0.000 1.404 439 I CB -0.158 38.108 38.000 0.444 0.000 1.071 439 I HN 0.020 nan 8.210 nan 0.000 0.419 440 R N -1.126 119.517 120.500 0.238 0.000 2.148 440 R HA -0.185 4.154 4.340 -0.000 0.000 0.223 440 R C 2.251 178.636 176.300 0.141 0.000 1.088 440 R CA 1.143 57.355 56.100 0.187 0.000 0.985 440 R CB -0.517 29.879 30.300 0.161 0.000 0.880 440 R HN 0.495 nan 8.270 nan 0.000 0.451 441 H N 0.809 119.910 119.070 0.050 0.000 2.387 441 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 441 H C 1.676 176.967 175.328 -0.061 0.000 1.090 441 H CA 1.606 57.656 56.048 0.004 0.000 1.332 441 H CB -0.033 29.730 29.762 0.002 0.000 1.386 441 H HN 0.074 nan 8.280 nan 0.000 0.516 442 L N -1.249 119.817 121.223 -0.262 0.000 2.068 442 L HA 0.023 4.363 4.340 -0.000 0.000 0.204 442 L C 0.435 176.937 176.870 -0.613 0.000 1.076 442 L CA 0.541 55.037 54.840 -0.574 0.000 0.753 442 L CB -0.193 41.439 42.059 -0.713 0.000 0.910 442 L HN 0.200 nan 8.230 nan 0.000 0.439 443 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 443 Y CB 0.000 38.416 38.460 -0.074 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758