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 2j4z_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAPSSR RTTLCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.014 176.300 -0.477 0.000 0.893 126 R CA 0.000 55.857 56.100 -0.405 0.000 0.921 126 R CB 0.000 29.921 30.300 -0.631 0.000 0.687 127 Q N 3.379 122.942 119.800 -0.394 0.000 2.441 127 Q HA 0.201 4.542 4.340 0.002 0.000 0.234 127 Q C -0.905 174.902 176.000 -0.322 0.000 1.078 127 Q CA -0.009 55.628 55.803 -0.276 0.000 0.907 127 Q CB 0.548 29.183 28.738 -0.171 0.000 1.269 127 Q HN 0.314 nan 8.270 nan 0.000 0.502 128 W N 1.748 122.979 121.300 -0.116 0.000 2.049 128 W HA 0.490 5.151 4.660 0.002 0.000 0.356 128 W C 0.367 176.545 176.519 -0.568 0.000 1.323 128 W CA -0.372 56.832 57.345 -0.236 0.000 1.336 128 W CB 0.665 30.139 29.460 0.024 0.000 1.176 128 W HN 0.504 nan 8.180 nan 0.000 0.623 129 A N 0.560 123.056 122.820 -0.540 0.000 2.606 129 A HA 0.424 4.745 4.320 0.002 0.000 0.293 129 A C -0.154 176.927 177.584 -0.838 0.000 1.082 129 A CA -0.758 50.797 52.037 -0.802 0.000 0.685 129 A CB 1.049 19.835 19.000 -0.358 0.000 1.284 129 A HN 0.678 nan 8.150 nan 0.000 0.408 130 L N 0.955 121.788 121.223 -0.650 0.000 2.079 130 L HA -0.149 4.192 4.340 0.002 0.000 0.210 130 L C 2.348 179.176 176.870 -0.070 0.000 1.081 130 L CA 3.082 57.782 54.840 -0.233 0.000 0.752 130 L CB -0.630 41.317 42.059 -0.187 0.000 0.896 130 L HN 0.925 nan 8.230 nan 0.000 0.433 131 E N -1.886 118.234 120.200 -0.133 0.000 2.331 131 E HA -0.244 4.107 4.350 0.002 0.000 0.199 131 E C 0.881 177.411 176.600 -0.117 0.000 1.008 131 E CA 1.304 57.646 56.400 -0.097 0.000 0.843 131 E CB -0.488 29.148 29.700 -0.107 0.000 0.761 131 E HN 0.511 nan 8.360 nan 0.000 0.507 132 D N -0.271 120.020 120.400 -0.182 0.000 2.355 132 D HA 0.101 4.742 4.640 0.002 0.000 0.218 132 D C -0.427 175.518 176.300 -0.592 0.000 1.004 132 D CA 0.526 54.306 54.000 -0.367 0.000 0.880 132 D CB 0.033 40.581 40.800 -0.421 0.000 0.911 132 D HN 0.146 nan 8.370 nan 0.000 0.528 133 F N 0.246 120.154 119.950 -0.070 0.000 2.603 133 F HA 0.391 4.919 4.527 0.002 0.000 0.317 133 F C 0.448 176.216 175.800 -0.052 0.000 1.066 133 F CA -1.095 56.871 58.000 -0.056 0.000 0.941 133 F CB 1.741 40.714 39.000 -0.046 0.000 1.291 133 F HN -0.433 nan 8.300 nan 0.000 0.472 134 E N 1.951 122.243 120.200 0.154 0.000 2.199 134 E HA 0.564 4.915 4.350 0.002 0.000 0.269 134 E C -1.132 175.498 176.600 0.050 0.000 0.899 134 E CA -0.621 55.816 56.400 0.062 0.000 0.772 134 E CB 2.635 32.348 29.700 0.022 0.000 1.155 134 E HN 0.419 nan 8.360 nan 0.000 0.408 135 I N 1.827 122.395 120.570 -0.003 0.000 2.412 135 I HA 0.384 4.555 4.170 0.002 0.000 0.296 135 I C 0.782 176.878 176.117 -0.034 0.000 0.987 135 I CA -0.424 60.846 61.300 -0.049 0.000 1.180 135 I CB 1.674 39.564 38.000 -0.183 0.000 1.340 135 I HN 0.570 nan 8.210 nan 0.000 0.455 136 G N 4.896 113.701 108.800 0.010 0.000 3.019 136 G HA2 0.400 4.361 3.960 0.002 0.000 0.152 136 G HA3 0.400 4.361 3.960 0.002 0.000 0.152 136 G C -0.317 174.657 174.900 0.123 0.000 1.320 136 G CA -0.802 44.319 45.100 0.035 0.000 1.013 136 G HN 0.682 nan 8.290 nan 0.000 0.593 137 R N 0.106 120.669 120.500 0.105 0.000 2.734 137 R HA 0.238 4.579 4.340 0.002 0.000 0.266 137 R C -2.691 173.724 176.300 0.192 0.000 1.044 137 R CA -0.858 55.326 56.100 0.140 0.000 1.128 137 R CB -0.141 30.206 30.300 0.077 0.000 1.010 137 R HN 0.068 nan 8.270 nan 0.000 0.461 138 P HA 0.057 nan 4.420 nan 0.000 0.271 138 P C -0.067 177.210 177.300 -0.039 0.000 1.216 138 P CA -0.097 62.970 63.100 -0.055 0.000 0.776 138 P CB 0.650 32.302 31.700 -0.080 0.000 0.881 139 L N 1.181 122.353 121.223 -0.085 0.000 2.609 139 L HA 0.433 4.774 4.340 0.002 0.000 0.230 139 L C 1.044 177.906 176.870 -0.014 0.000 1.087 139 L CA 0.254 55.094 54.840 -0.000 0.000 0.874 139 L CB 0.142 42.230 42.059 0.050 0.000 1.114 139 L HN 0.537 nan 8.230 nan 0.000 0.488 140 G N -0.097 108.658 108.800 -0.075 0.000 2.616 140 G HA2 0.400 4.361 3.960 0.002 0.000 0.294 140 G HA3 0.400 4.361 3.960 0.002 0.000 0.294 140 G C -1.782 173.090 174.900 -0.046 0.000 1.489 140 G CA -0.570 44.527 45.100 -0.004 0.000 0.836 140 G HN -0.280 nan 8.290 nan 0.000 0.527 141 K N 0.347 120.756 120.400 0.015 0.000 2.426 141 K HA 0.754 5.075 4.320 0.002 0.000 0.254 141 K C 0.020 176.643 176.600 0.039 0.000 0.936 141 K CA -0.486 55.807 56.287 0.011 0.000 0.801 141 K CB 2.220 34.722 32.500 0.004 0.000 1.139 141 K HN 0.897 nan 8.250 nan 0.000 0.424 142 G N 0.677 109.515 108.800 0.064 0.000 3.015 142 G HA2 0.256 4.217 3.960 0.002 0.000 0.281 142 G HA3 0.256 4.217 3.960 0.002 0.000 0.281 142 G C 0.347 175.289 174.900 0.071 0.000 1.386 142 G CA -0.471 44.667 45.100 0.063 0.000 0.959 142 G HN 0.478 nan 8.290 nan 0.000 0.522 143 K N -1.208 119.245 120.400 0.087 0.000 2.103 143 K HA 0.090 4.411 4.320 0.002 0.000 0.204 143 K C 1.629 178.212 176.600 -0.028 0.000 1.052 143 K CA 1.194 57.484 56.287 0.004 0.000 0.945 143 K CB -0.185 32.306 32.500 -0.016 0.000 0.722 143 K HN 0.347 nan 8.250 nan 0.000 0.443 144 F N -0.271 119.720 119.950 0.069 0.000 2.569 144 F HA 0.239 4.767 4.527 0.002 0.000 0.295 144 F C 1.305 177.267 175.800 0.271 0.000 1.115 144 F CA 0.711 58.804 58.000 0.155 0.000 1.450 144 F CB 0.968 40.091 39.000 0.204 0.000 1.107 144 F HN 0.216 nan 8.300 nan 0.000 0.563 145 G N -1.195 107.843 108.800 0.398 0.000 2.392 145 G HA2 0.218 4.179 3.960 0.002 0.000 0.260 145 G HA3 0.218 4.179 3.960 0.002 0.000 0.260 145 G C -1.636 173.429 174.900 0.275 0.000 1.226 145 G CA -0.825 44.548 45.100 0.456 0.000 0.913 145 G HN -0.074 nan 8.290 nan 0.000 0.483 146 N N -1.553 117.276 118.700 0.214 0.000 2.571 146 N HA 0.676 5.417 4.740 0.002 0.000 0.273 146 N C -1.608 173.860 175.510 -0.071 0.000 1.340 146 N CA -0.368 52.688 53.050 0.010 0.000 0.789 146 N CB 2.386 40.803 38.487 -0.118 0.000 1.514 146 N HN 0.862 nan 8.380 nan 0.000 0.499 147 V N 1.099 120.852 119.914 -0.269 0.000 2.638 147 V HA 0.654 4.775 4.120 0.002 0.000 0.306 147 V C -1.775 174.128 176.094 -0.318 0.000 1.052 147 V CA -0.345 61.872 62.300 -0.139 0.000 0.885 147 V CB 0.965 32.778 31.823 -0.017 0.000 0.999 147 V HN 0.602 nan 8.190 nan 0.000 0.424 148 Y N 4.614 124.932 120.300 0.031 0.000 2.570 148 Y HA 0.652 5.203 4.550 0.002 0.000 0.345 148 Y C -0.137 175.750 175.900 -0.022 0.000 1.014 148 Y CA -1.099 57.011 58.100 0.016 0.000 1.063 148 Y CB 1.761 40.230 38.460 0.015 0.000 1.272 148 Y HN 0.688 nan 8.280 nan 0.000 0.477 149 L N 2.010 123.301 121.223 0.114 0.000 2.439 149 L HA 0.715 5.056 4.340 0.002 0.000 0.269 149 L C -0.279 176.567 176.870 -0.040 0.000 1.179 149 L CA 0.231 55.022 54.840 -0.082 0.000 0.828 149 L CB 0.234 42.189 42.059 -0.174 0.000 1.106 149 L HN 0.785 nan 8.230 nan 0.000 0.467 150 A N 5.039 127.795 122.820 -0.106 0.000 2.609 150 A HA 0.782 5.103 4.320 0.002 0.000 0.291 150 A C -1.201 176.362 177.584 -0.035 0.000 1.096 150 A CA -0.796 51.220 52.037 -0.035 0.000 0.684 150 A CB 1.299 20.288 19.000 -0.018 0.000 1.282 150 A HN 0.704 nan 8.150 nan 0.000 0.412 151 R N 0.941 121.472 120.500 0.051 0.000 2.575 151 R HA 0.385 4.726 4.340 0.002 0.000 0.293 151 R C -1.178 175.193 176.300 0.118 0.000 0.983 151 R CA -0.476 55.650 56.100 0.042 0.000 0.887 151 R CB 1.595 31.889 30.300 -0.010 0.000 1.184 151 R HN 0.792 nan 8.270 nan 0.000 0.445 152 E N 4.140 124.388 120.200 0.081 0.000 2.257 152 E HA 0.032 4.383 4.350 0.002 0.000 0.278 152 E C 0.246 176.781 176.600 -0.108 0.000 1.049 152 E CA -0.066 56.251 56.400 -0.137 0.000 0.876 152 E CB 0.976 30.591 29.700 -0.141 0.000 1.035 152 E HN 0.504 nan 8.360 nan 0.000 0.419 153 K N 3.684 123.981 120.400 -0.171 0.000 2.030 153 K HA -0.279 4.042 4.320 0.002 0.000 0.222 153 K C 1.781 178.344 176.600 -0.061 0.000 1.056 153 K CA 1.923 58.150 56.287 -0.101 0.000 0.957 153 K CB -0.272 32.154 32.500 -0.124 0.000 0.727 153 K HN 0.621 nan 8.250 nan 0.000 0.452 154 Q N 0.183 119.946 119.800 -0.062 0.000 1.942 154 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 154 Q C 2.266 178.261 176.000 -0.010 0.000 0.987 154 Q CA 2.099 57.881 55.803 -0.035 0.000 0.844 154 Q CB -0.271 28.445 28.738 -0.037 0.000 0.911 154 Q HN 0.504 nan 8.270 nan 0.000 0.423 155 S N -0.018 115.688 115.700 0.011 0.000 2.447 155 S HA -0.070 4.401 4.470 0.002 0.000 0.233 155 S C 0.641 175.282 174.600 0.069 0.000 1.006 155 S CA 0.669 58.890 58.200 0.035 0.000 0.957 155 S CB 0.108 63.328 63.200 0.034 0.000 0.773 155 S HN 0.207 nan 8.310 nan 0.000 0.507 156 K N -0.466 119.969 120.400 0.059 0.000 3.281 156 K HA -0.157 4.164 4.320 0.002 0.000 0.295 156 K C -0.352 176.312 176.600 0.106 0.000 1.233 156 K CA 0.557 56.877 56.287 0.054 0.000 0.866 156 K CB -2.551 29.970 32.500 0.035 0.000 1.265 156 K HN 0.574 nan 8.250 nan 0.000 0.482 157 F N 1.874 121.801 119.950 -0.038 0.000 2.484 157 F HA 0.231 4.759 4.527 0.002 0.000 0.360 157 F C 0.897 176.674 175.800 -0.039 0.000 1.101 157 F CA -0.952 57.024 58.000 -0.039 0.000 1.251 157 F CB 0.457 39.417 39.000 -0.068 0.000 1.132 157 F HN -0.051 nan 8.300 nan 0.000 0.570 158 I N 7.824 128.029 120.570 -0.608 0.000 2.352 158 I HA 0.234 4.405 4.170 0.002 0.000 0.290 158 I C -0.027 175.735 176.117 -0.590 0.000 1.036 158 I CA -0.056 60.947 61.300 -0.495 0.000 1.336 158 I CB 0.337 38.092 38.000 -0.408 0.000 1.407 158 I HN 0.583 nan 8.210 nan 0.000 0.497 159 L N 4.926 125.970 121.223 -0.299 0.000 2.170 159 L HA 0.854 5.195 4.340 0.002 0.000 0.247 159 L C -0.222 176.607 176.870 -0.069 0.000 1.078 159 L CA -0.944 53.823 54.840 -0.122 0.000 0.936 159 L CB 1.761 43.794 42.059 -0.042 0.000 1.528 159 L HN 0.570 nan 8.230 nan 0.000 0.455 160 A N 0.901 123.744 122.820 0.039 0.000 2.343 160 A HA 0.758 5.079 4.320 0.002 0.000 0.316 160 A C -1.596 175.990 177.584 0.003 0.000 1.104 160 A CA -0.318 51.757 52.037 0.063 0.000 0.768 160 A CB 1.423 20.519 19.000 0.161 0.000 1.213 160 A HN 0.452 nan 8.150 nan 0.000 0.456 161 L N 2.062 123.292 121.223 0.011 0.000 2.298 161 L HA 0.499 4.840 4.340 0.002 0.000 0.284 161 L C 0.007 176.922 176.870 0.075 0.000 1.013 161 L CA -0.203 54.620 54.840 -0.029 0.000 0.824 161 L CB 1.218 43.228 42.059 -0.081 0.000 1.221 161 L HN 0.678 nan 8.230 nan 0.000 0.418 162 K N 4.435 124.843 120.400 0.014 0.000 2.248 162 K HA 0.554 4.875 4.320 0.002 0.000 0.281 162 K C -1.454 175.130 176.600 -0.027 0.000 1.054 162 K CA -0.557 55.751 56.287 0.034 0.000 0.903 162 K CB 0.931 33.452 32.500 0.035 0.000 1.077 162 K HN 0.493 nan 8.250 nan 0.000 0.474 163 V N 6.754 126.667 119.914 -0.001 0.000 2.357 163 V HA 0.350 4.471 4.120 0.002 0.000 0.284 163 V C -0.256 175.730 176.094 -0.180 0.000 1.018 163 V CA -0.837 61.334 62.300 -0.214 0.000 0.841 163 V CB 0.969 32.695 31.823 -0.161 0.000 0.991 163 V HN 0.695 nan 8.190 nan 0.000 0.437 164 L N 4.602 125.667 121.223 -0.264 0.000 2.325 164 L HA 0.631 4.972 4.340 0.002 0.000 0.278 164 L C -0.851 175.905 176.870 -0.191 0.000 1.023 164 L CA -0.454 54.363 54.840 -0.038 0.000 0.811 164 L CB 1.781 43.870 42.059 0.049 0.000 1.249 164 L HN 0.417 nan 8.230 nan 0.000 0.431 165 F N 1.512 121.479 119.950 0.028 0.000 2.405 165 F HA 0.318 4.846 4.527 0.002 0.000 0.355 165 F C 1.368 177.188 175.800 0.034 0.000 1.121 165 F CA -0.594 57.410 58.000 0.006 0.000 1.112 165 F CB 1.059 40.060 39.000 0.001 0.000 1.126 165 F HN 0.407 nan 8.300 nan 0.000 0.481 166 K N 2.150 122.633 120.400 0.140 0.000 2.211 166 K HA -0.196 4.125 4.320 0.002 0.000 0.204 166 K C 2.088 178.759 176.600 0.119 0.000 1.047 166 K CA 1.268 57.621 56.287 0.111 0.000 0.935 166 K CB -0.123 32.423 32.500 0.077 0.000 0.728 166 K HN 0.776 nan 8.250 nan 0.000 0.452 167 A N 1.410 124.313 122.820 0.139 0.000 1.865 167 A HA -0.252 4.069 4.320 0.002 0.000 0.217 167 A C 2.072 179.679 177.584 0.037 0.000 1.191 167 A CA 1.589 53.676 52.037 0.083 0.000 0.623 167 A CB -0.455 18.591 19.000 0.078 0.000 0.826 167 A HN 0.213 nan 8.150 nan 0.000 0.444 168 Q N -0.174 119.641 119.800 0.023 0.000 2.167 168 Q HA 0.054 4.395 4.340 0.002 0.000 0.202 168 Q C 2.008 177.985 176.000 -0.039 0.000 0.970 168 Q CA 1.065 56.799 55.803 -0.115 0.000 0.855 168 Q CB -0.430 28.137 28.738 -0.284 0.000 0.911 168 Q HN 0.703 nan 8.270 nan 0.000 0.438 169 L N 0.159 121.475 121.223 0.154 0.000 1.994 169 L HA -0.220 4.121 4.340 0.002 0.000 0.208 169 L C 2.459 179.441 176.870 0.186 0.000 1.071 169 L CA 1.698 56.723 54.840 0.308 0.000 0.745 169 L CB -0.470 41.758 42.059 0.282 0.000 0.892 169 L HN 0.333 nan 8.230 nan 0.000 0.431 170 E N 0.706 120.968 120.200 0.103 0.000 2.072 170 E HA -0.283 4.068 4.350 0.002 0.000 0.191 170 E C 2.238 178.868 176.600 0.051 0.000 0.985 170 E CA 1.195 57.634 56.400 0.066 0.000 0.801 170 E CB 0.044 29.770 29.700 0.042 0.000 0.750 170 E HN 0.268 nan 8.360 nan 0.000 0.452 171 K N -0.037 120.378 120.400 0.025 0.000 2.160 171 K HA -0.157 4.164 4.320 0.002 0.000 0.206 171 K C 1.486 178.088 176.600 0.004 0.000 1.047 171 K CA 1.404 57.688 56.287 -0.004 0.000 0.930 171 K CB -0.126 32.346 32.500 -0.046 0.000 0.720 171 K HN 0.160 nan 8.250 nan 0.000 0.450 172 A N -0.014 122.825 122.820 0.033 0.000 2.345 172 A HA 0.273 4.594 4.320 0.002 0.000 0.225 172 A C 1.000 178.634 177.584 0.083 0.000 1.243 172 A CA 0.487 52.559 52.037 0.058 0.000 0.875 172 A CB -0.078 18.994 19.000 0.119 0.000 0.929 172 A HN 0.473 nan 8.150 nan 0.000 0.502 173 G N -0.320 108.531 108.800 0.084 0.000 2.305 173 G HA2 -0.196 3.765 3.960 0.002 0.000 0.287 173 G HA3 -0.196 3.765 3.960 0.002 0.000 0.287 173 G C 0.582 175.555 174.900 0.122 0.000 1.036 173 G CA 0.844 45.997 45.100 0.089 0.000 0.887 173 G HN 1.663 nan 8.290 nan 0.000 0.505 174 V N -2.835 117.187 119.914 0.180 0.000 2.988 174 V HA 0.459 4.580 4.120 0.002 0.000 0.356 174 V C 1.533 177.803 176.094 0.292 0.000 1.380 174 V CA 0.796 63.249 62.300 0.256 0.000 1.184 174 V CB 0.098 32.089 31.823 0.280 0.000 1.204 174 V HN 0.612 nan 8.190 nan 0.000 0.530 175 E N -0.086 120.196 120.200 0.137 0.000 2.028 175 E HA -0.247 4.104 4.350 0.002 0.000 0.191 175 E C 1.746 178.301 176.600 -0.075 0.000 0.988 175 E CA 1.612 58.009 56.400 -0.005 0.000 0.799 175 E CB -0.537 29.087 29.700 -0.126 0.000 0.755 175 E HN 0.680 nan 8.360 nan 0.000 0.447 176 H N 0.962 120.066 119.070 0.057 0.000 2.423 176 H HA 0.002 4.559 4.556 0.002 0.000 0.297 176 H C 2.109 177.457 175.328 0.033 0.000 1.075 176 H CA 1.532 57.596 56.048 0.027 0.000 1.342 176 H CB 0.027 29.809 29.762 0.032 0.000 1.395 176 H HN 0.375 nan 8.280 nan 0.000 0.530 177 Q N 0.241 120.172 119.800 0.218 0.000 2.226 177 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 177 Q C 2.458 178.565 176.000 0.179 0.000 0.975 177 Q CA 0.409 56.348 55.803 0.227 0.000 0.866 177 Q CB 0.148 29.061 28.738 0.292 0.000 0.915 177 Q HN 0.387 nan 8.270 nan 0.000 0.440 178 L N 0.378 121.572 121.223 -0.049 0.000 1.994 178 L HA -0.215 4.126 4.340 0.002 0.000 0.208 178 L C 2.552 179.232 176.870 -0.317 0.000 1.071 178 L CA 1.383 55.861 54.840 -0.604 0.000 0.745 178 L CB -0.140 41.447 42.059 -0.788 0.000 0.892 178 L HN 0.161 nan 8.230 nan 0.000 0.431 179 R N 0.339 120.708 120.500 -0.219 0.000 2.096 179 R HA -0.165 4.176 4.340 0.002 0.000 0.235 179 R C 2.259 178.483 176.300 -0.127 0.000 1.127 179 R CA 1.541 57.502 56.100 -0.231 0.000 0.968 179 R CB -0.275 29.927 30.300 -0.164 0.000 0.861 179 R HN 0.289 nan 8.270 nan 0.000 0.440 180 R N -0.281 120.203 120.500 -0.027 0.000 2.075 180 R HA -0.093 4.248 4.340 0.002 0.000 0.232 180 R C 2.288 178.619 176.300 0.053 0.000 1.126 180 R CA 1.715 57.827 56.100 0.020 0.000 0.963 180 R CB -0.328 30.003 30.300 0.051 0.000 0.858 180 R HN 0.393 nan 8.270 nan 0.000 0.435 181 E N 0.492 120.752 120.200 0.099 0.000 2.107 181 E HA -0.117 4.234 4.350 0.002 0.000 0.191 181 E C 1.741 178.516 176.600 0.292 0.000 0.982 181 E CA 0.793 57.329 56.400 0.227 0.000 0.809 181 E CB 0.277 30.155 29.700 0.297 0.000 0.756 181 E HN 0.079 nan 8.360 nan 0.000 0.459 182 V N 1.084 121.067 119.914 0.115 0.000 2.626 182 V HA -0.181 3.940 4.120 0.002 0.000 0.252 182 V C 2.195 178.235 176.094 -0.090 0.000 1.067 182 V CA 1.782 64.017 62.300 -0.108 0.000 1.081 182 V CB -0.369 31.250 31.823 -0.339 0.000 0.686 182 V HN 0.257 nan 8.190 nan 0.000 0.468 183 E N 0.903 121.087 120.200 -0.026 0.000 2.047 183 E HA -0.147 4.204 4.350 0.002 0.000 0.191 183 E C 1.977 178.677 176.600 0.167 0.000 0.987 183 E CA 1.566 58.005 56.400 0.065 0.000 0.799 183 E CB -0.283 29.441 29.700 0.040 0.000 0.752 183 E HN 0.579 nan 8.360 nan 0.000 0.449 184 I N 0.502 121.143 120.570 0.117 0.000 2.252 184 I HA -0.239 3.932 4.170 0.002 0.000 0.245 184 I C 2.428 178.635 176.117 0.149 0.000 1.102 184 I CA 0.931 62.305 61.300 0.123 0.000 1.385 184 I CB -0.370 37.687 38.000 0.096 0.000 1.064 184 I HN 0.160 nan 8.210 nan 0.000 0.414 185 Q N 0.219 120.089 119.800 0.116 0.000 2.124 185 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 185 Q C 2.410 178.413 176.000 0.005 0.000 0.977 185 Q CA 1.793 57.627 55.803 0.052 0.000 0.850 185 Q CB -0.510 28.183 28.738 -0.075 0.000 0.901 185 Q HN 0.432 nan 8.270 nan 0.000 0.429 186 S N -0.013 115.685 115.700 -0.004 0.000 2.420 186 S HA -0.194 4.277 4.470 0.002 0.000 0.237 186 S C 1.155 175.666 174.600 -0.149 0.000 1.023 186 S CA 1.340 59.496 58.200 -0.074 0.000 0.991 186 S CB -0.072 63.095 63.200 -0.055 0.000 0.792 186 S HN 0.473 nan 8.310 nan 0.000 0.488 187 H N -0.164 118.930 119.070 0.039 0.000 2.586 187 H HA 0.431 4.988 4.556 0.002 0.000 0.273 187 H C -0.282 175.119 175.328 0.120 0.000 0.997 187 H CA -0.164 55.926 56.048 0.069 0.000 1.177 187 H CB 0.091 29.891 29.762 0.063 0.000 1.471 187 H HN 0.279 nan 8.280 nan 0.000 0.538 188 L N 2.099 123.447 121.223 0.210 0.000 2.295 188 L HA 0.323 4.664 4.340 0.002 0.000 0.288 188 L C 0.004 177.005 176.870 0.219 0.000 1.079 188 L CA -0.029 55.004 54.840 0.321 0.000 0.830 188 L CB 0.551 42.778 42.059 0.281 0.000 1.200 188 L HN 0.098 nan 8.230 nan 0.000 0.438 189 R N 3.333 123.966 120.500 0.221 0.000 2.320 189 R HA 0.444 4.785 4.340 0.002 0.000 0.319 189 R C -0.944 175.233 176.300 -0.206 0.000 0.969 189 R CA -0.652 55.452 56.100 0.006 0.000 0.857 189 R CB 1.542 31.852 30.300 0.016 0.000 1.160 189 R HN 0.519 nan 8.270 nan 0.000 0.491 190 H N 4.137 123.027 119.070 -0.300 0.000 3.038 190 H HA 0.184 4.741 4.556 0.001 0.000 0.362 190 H C -2.131 173.088 175.328 -0.182 0.000 1.167 190 H CA -1.745 54.072 56.048 -0.384 0.000 1.197 190 H CB 2.808 32.231 29.762 -0.564 0.000 1.840 190 H HN 0.257 nan 8.280 nan 0.000 0.540 191 P HA -0.074 nan 4.420 nan 0.000 0.221 191 P C -0.061 177.256 177.300 0.029 0.000 1.145 191 P CA 1.060 64.064 63.100 -0.160 0.000 0.795 191 P CB 0.427 31.990 31.700 -0.229 0.000 0.775 192 N N -0.679 118.196 118.700 0.291 0.000 2.238 192 N HA 0.242 4.983 4.740 0.002 0.000 0.222 192 N C 0.015 175.609 175.510 0.140 0.000 1.133 192 N CA -0.112 53.070 53.050 0.219 0.000 0.854 192 N CB 0.246 38.879 38.487 0.244 0.000 1.041 192 N HN 0.171 nan 8.380 nan 0.000 0.510 193 I N 1.269 121.919 120.570 0.133 0.000 2.418 193 I HA 0.199 4.370 4.170 0.002 0.000 0.287 193 I C -0.652 175.479 176.117 0.025 0.000 1.008 193 I CA -1.130 60.208 61.300 0.062 0.000 1.104 193 I CB 1.834 39.878 38.000 0.073 0.000 1.264 193 I HN -0.039 nan 8.210 nan 0.000 0.438 194 L N 6.683 127.910 121.223 0.007 0.000 2.559 194 L HA 0.056 4.397 4.340 0.002 0.000 0.274 194 L C 0.545 177.375 176.870 -0.066 0.000 1.205 194 L CA 0.372 55.200 54.840 -0.020 0.000 0.907 194 L CB 0.092 42.141 42.059 -0.015 0.000 1.153 194 L HN 0.520 nan 8.230 nan 0.000 0.490 195 R N 4.834 125.260 120.500 -0.123 0.000 2.491 195 R HA 0.344 4.685 4.340 0.002 0.000 0.283 195 R C -1.115 174.987 176.300 -0.331 0.000 1.072 195 R CA 0.071 55.998 56.100 -0.288 0.000 1.048 195 R CB 0.325 30.314 30.300 -0.519 0.000 0.983 195 R HN 0.747 nan 8.270 nan 0.000 0.450 196 L N 6.435 127.472 121.223 -0.310 0.000 2.283 196 L HA 0.268 4.609 4.340 0.002 0.000 0.281 196 L C -0.294 176.459 176.870 -0.194 0.000 1.033 196 L CA -0.514 54.188 54.840 -0.229 0.000 0.848 196 L CB 0.576 42.466 42.059 -0.283 0.000 1.226 196 L HN 0.848 nan 8.230 nan 0.000 0.429 197 Y N 3.992 124.296 120.300 0.007 0.000 2.092 197 Y HA 0.086 4.637 4.550 0.002 0.000 0.282 197 Y C 1.634 177.615 175.900 0.134 0.000 1.126 197 Y CA 1.326 59.467 58.100 0.067 0.000 1.111 197 Y CB -0.068 38.436 38.460 0.074 0.000 0.987 197 Y HN 0.571 nan 8.280 nan 0.000 0.489 198 G N -2.428 106.556 108.800 0.307 0.000 2.870 198 G HA2 0.524 4.485 3.960 0.002 0.000 0.299 198 G HA3 0.524 4.485 3.960 0.002 0.000 0.299 198 G C -2.036 173.075 174.900 0.352 0.000 1.324 198 G CA -0.315 45.015 45.100 0.384 0.000 0.808 198 G HN 0.191 nan 8.290 nan 0.000 0.535 199 Y N -1.463 118.995 120.300 0.262 0.000 2.573 199 Y HA 0.707 5.258 4.550 0.002 0.000 0.328 199 Y C -1.681 174.431 175.900 0.353 0.000 1.170 199 Y CA -1.994 56.182 58.100 0.127 0.000 1.078 199 Y CB 1.016 39.489 38.460 0.021 0.000 1.341 199 Y HN 1.169 nan 8.280 nan 0.000 0.459 200 F N 0.639 120.619 119.950 0.050 0.000 2.711 200 F HA 0.881 5.409 4.527 0.002 0.000 0.313 200 F C -1.327 174.713 175.800 0.400 0.000 1.141 200 F CA -0.877 57.156 58.000 0.054 0.000 0.941 200 F CB 1.790 40.804 39.000 0.024 0.000 1.349 200 F HN 0.959 nan 8.300 nan 0.000 0.464 201 H N -1.140 118.156 119.070 0.376 0.000 2.933 201 H HA 0.760 5.317 4.556 0.002 0.000 0.310 201 H C -2.115 173.413 175.328 0.335 0.000 1.351 201 H CA -0.628 55.635 56.048 0.359 0.000 1.137 201 H CB 1.618 31.505 29.762 0.208 0.000 1.853 201 H HN 0.797 nan 8.280 nan 0.000 0.539 202 D N -1.207 119.328 120.400 0.226 0.000 2.895 202 D HA 0.399 5.040 4.640 0.002 0.000 0.320 202 D C 1.115 177.498 176.300 0.137 0.000 1.249 202 D CA -0.078 53.982 54.000 0.100 0.000 0.997 202 D CB 0.418 41.325 40.800 0.177 0.000 1.430 202 D HN 0.598 nan 8.370 nan 0.000 0.558 203 A N -0.735 122.145 122.820 0.100 0.000 1.948 203 A HA -0.079 4.242 4.320 0.002 0.000 0.220 203 A C 1.724 179.369 177.584 0.102 0.000 1.177 203 A CA 3.391 55.487 52.037 0.098 0.000 0.636 203 A CB -1.135 17.910 19.000 0.075 0.000 0.815 203 A HN 0.837 nan 8.150 nan 0.000 0.449 204 T N -5.390 109.219 114.554 0.092 0.000 3.058 204 T HA 0.442 4.793 4.350 0.002 0.000 0.278 204 T C 0.502 175.196 174.700 -0.009 0.000 0.974 204 T CA -0.390 61.754 62.100 0.074 0.000 0.893 204 T CB 0.261 69.187 68.868 0.097 0.000 1.138 204 T HN 0.367 nan 8.240 nan 0.000 0.529 205 R N 0.159 120.624 120.500 -0.059 0.000 2.771 205 R HA 0.749 5.090 4.340 0.002 0.000 0.274 205 R C -1.820 174.334 176.300 -0.243 0.000 0.987 205 R CA -0.810 55.102 56.100 -0.314 0.000 0.908 205 R CB 2.803 32.686 30.300 -0.694 0.000 1.213 205 R HN 0.038 nan 8.270 nan 0.000 0.468 206 V N 2.590 122.284 119.914 -0.366 0.000 2.459 206 V HA 0.437 4.558 4.120 0.002 0.000 0.295 206 V C -1.284 174.525 176.094 -0.474 0.000 1.029 206 V CA -0.729 61.454 62.300 -0.195 0.000 0.874 206 V CB 1.369 33.123 31.823 -0.115 0.000 0.985 206 V HN 0.564 nan 8.190 nan 0.000 0.438 207 Y N 4.571 124.642 120.300 -0.380 0.000 2.341 207 Y HA 0.651 5.202 4.550 0.002 0.000 0.338 207 Y C -0.086 175.505 175.900 -0.515 0.000 0.965 207 Y CA -0.885 56.844 58.100 -0.618 0.000 1.108 207 Y CB 1.466 39.121 38.460 -1.340 0.000 1.180 207 Y HN 0.376 nan 8.280 nan 0.000 0.458 208 L N 5.301 126.407 121.223 -0.195 0.000 2.287 208 L HA 0.540 4.881 4.340 0.002 0.000 0.287 208 L C -0.576 176.208 176.870 -0.142 0.000 1.022 208 L CA -0.674 54.086 54.840 -0.133 0.000 0.814 208 L CB 1.374 43.360 42.059 -0.123 0.000 1.217 208 L HN 0.576 nan 8.230 nan 0.000 0.420 209 I N 4.996 125.501 120.570 -0.109 0.000 2.301 209 I HA 0.323 4.494 4.170 0.002 0.000 0.292 209 I C -0.280 175.882 176.117 0.075 0.000 1.046 209 I CA -0.081 61.154 61.300 -0.107 0.000 1.282 209 I CB 0.708 38.611 38.000 -0.163 0.000 1.409 209 I HN 0.399 nan 8.210 nan 0.000 0.484 210 L N 5.466 126.743 121.223 0.090 0.000 2.341 210 L HA 0.451 4.792 4.340 0.002 0.000 0.267 210 L C 0.301 177.351 176.870 0.299 0.000 1.009 210 L CA -0.812 54.123 54.840 0.159 0.000 0.819 210 L CB 1.833 43.920 42.059 0.047 0.000 1.323 210 L HN 0.554 nan 8.230 nan 0.000 0.425 211 E N 0.919 121.319 120.200 0.333 0.000 2.415 211 E HA -0.058 4.293 4.350 0.002 0.000 0.262 211 E C -1.558 175.179 176.600 0.228 0.000 1.038 211 E CA -0.234 56.410 56.400 0.407 0.000 0.921 211 E CB 0.661 30.512 29.700 0.251 0.000 0.950 211 E HN 0.420 nan 8.360 nan 0.000 0.438 212 Y N 2.941 123.267 120.300 0.044 0.000 2.326 212 Y HA 0.450 5.001 4.550 0.002 0.000 0.337 212 Y C -0.746 175.146 175.900 -0.013 0.000 1.023 212 Y CA -0.917 57.170 58.100 -0.023 0.000 1.143 212 Y CB 1.224 39.625 38.460 -0.098 0.000 1.183 212 Y HN 0.513 nan 8.280 nan 0.000 0.485 213 A N 9.623 132.092 122.820 -0.586 0.000 2.322 213 A HA 0.398 4.719 4.320 0.002 0.000 0.327 213 A C -1.906 175.179 177.584 -0.832 0.000 1.394 213 A CA -1.528 50.210 52.037 -0.497 0.000 0.921 213 A CB 0.137 18.983 19.000 -0.256 0.000 1.153 213 A HN 0.715 nan 8.150 nan 0.000 0.523 214 P HA -0.125 nan 4.420 nan 0.000 0.222 214 P C 0.822 177.996 177.300 -0.211 0.000 1.147 214 P CA 0.955 63.751 63.100 -0.508 0.000 0.790 214 P CB 0.237 31.840 31.700 -0.162 0.000 0.780 215 L N -1.518 119.602 121.223 -0.171 0.000 2.611 215 L HA 0.269 4.610 4.340 0.002 0.000 0.229 215 L C 1.417 178.247 176.870 -0.068 0.000 1.137 215 L CA 0.231 55.020 54.840 -0.085 0.000 0.901 215 L CB -0.861 41.161 42.059 -0.062 0.000 1.098 215 L HN 0.109 nan 8.230 nan 0.000 0.456 216 G N 0.864 109.602 108.800 -0.103 0.000 2.645 216 G HA2 -0.296 3.665 3.960 0.002 0.000 0.239 216 G HA3 -0.296 3.665 3.960 0.002 0.000 0.239 216 G C 0.114 174.993 174.900 -0.035 0.000 1.331 216 G CA -0.161 44.906 45.100 -0.055 0.000 0.890 216 G HN 0.312 nan 8.290 nan 0.000 0.572 217 T N -1.989 112.575 114.554 0.017 0.000 2.913 217 T HA 0.524 4.875 4.350 0.002 0.000 0.297 217 T C 1.574 176.331 174.700 0.095 0.000 1.029 217 T CA 0.238 62.373 62.100 0.057 0.000 1.104 217 T CB 1.693 70.640 68.868 0.130 0.000 0.964 217 T HN 1.302 nan 8.240 nan 0.000 0.532 218 V N 2.056 122.030 119.914 0.099 0.000 2.515 218 V HA -0.100 4.021 4.120 0.002 0.000 0.250 218 V C 2.056 178.338 176.094 0.314 0.000 1.058 218 V CA 1.599 63.987 62.300 0.148 0.000 1.064 218 V CB -1.353 30.514 31.823 0.074 0.000 0.675 218 V HN 0.948 nan 8.190 nan 0.000 0.461 219 Y N 1.417 121.815 120.300 0.165 0.000 2.165 219 Y HA -0.292 4.259 4.550 0.002 0.000 0.286 219 Y C 2.755 178.730 175.900 0.125 0.000 1.155 219 Y CA 2.323 60.514 58.100 0.151 0.000 1.164 219 Y CB -0.275 38.254 38.460 0.115 0.000 0.978 219 Y HN 0.103 nan 8.280 nan 0.000 0.513 220 R N 0.081 120.646 120.500 0.108 0.000 2.096 220 R HA -0.148 4.193 4.340 0.002 0.000 0.235 220 R C 2.078 178.382 176.300 0.006 0.000 1.127 220 R CA 1.598 57.699 56.100 0.002 0.000 0.968 220 R CB -0.127 30.219 30.300 0.077 0.000 0.861 220 R HN 0.334 nan 8.270 nan 0.000 0.440 221 E N 0.604 120.873 120.200 0.114 0.000 2.106 221 E HA -0.187 4.164 4.350 0.002 0.000 0.192 221 E C 1.925 178.672 176.600 0.244 0.000 0.984 221 E CA 0.747 57.269 56.400 0.203 0.000 0.806 221 E CB -0.159 29.706 29.700 0.274 0.000 0.750 221 E HN 0.237 nan 8.360 nan 0.000 0.458 222 L N 1.495 122.793 121.223 0.125 0.000 2.093 222 L HA -0.181 4.160 4.340 0.002 0.000 0.208 222 L C 2.160 178.888 176.870 -0.236 0.000 1.085 222 L CA 1.689 56.361 54.840 -0.280 0.000 0.755 222 L CB -0.326 41.541 42.059 -0.320 0.000 0.904 222 L HN 0.054 nan 8.230 nan 0.000 0.435 223 Q N -0.814 118.829 119.800 -0.262 0.000 2.119 223 Q HA -0.245 4.096 4.340 0.002 0.000 0.201 223 Q C 2.202 178.135 176.000 -0.112 0.000 0.972 223 Q CA 1.640 57.303 55.803 -0.234 0.000 0.847 223 Q CB -0.136 28.421 28.738 -0.302 0.000 0.903 223 Q HN 0.488 nan 8.270 nan 0.000 0.433 224 K N 0.868 121.232 120.400 -0.061 0.000 2.057 224 K HA -0.108 4.213 4.320 0.002 0.000 0.206 224 K C 1.658 178.254 176.600 -0.007 0.000 1.050 224 K CA 0.998 57.275 56.287 -0.016 0.000 0.935 224 K CB 0.123 32.633 32.500 0.016 0.000 0.715 224 K HN 0.150 nan 8.250 nan 0.000 0.439 225 L N 0.111 121.340 121.223 0.010 0.000 2.554 225 L HA 0.092 4.433 4.340 0.002 0.000 0.225 225 L C 1.288 178.132 176.870 -0.044 0.000 1.104 225 L CA 0.555 55.404 54.840 0.014 0.000 0.866 225 L CB 0.114 42.241 42.059 0.113 0.000 1.047 225 L HN 0.433 nan 8.230 nan 0.000 0.468 226 S N -0.053 115.594 115.700 -0.089 0.000 1.929 226 S HA -0.281 4.190 4.470 0.002 0.000 0.234 226 S C 0.309 174.818 174.600 -0.151 0.000 1.022 226 S CA 1.519 59.656 58.200 -0.105 0.000 1.520 226 S CB -1.322 61.836 63.200 -0.070 0.000 1.942 226 S HN 0.695 nan 8.310 nan 0.000 0.555 227 K N 0.046 120.339 120.400 -0.179 0.000 2.642 227 K HA 0.687 5.008 4.320 0.002 0.000 0.290 227 K C -1.183 175.351 176.600 -0.111 0.000 1.006 227 K CA -1.138 55.019 56.287 -0.216 0.000 0.869 227 K CB 0.472 32.907 32.500 -0.108 0.000 1.499 227 K HN 0.231 nan 8.250 nan 0.000 0.403 228 F N 1.180 121.149 119.950 0.031 0.000 2.432 228 F HA 0.241 4.769 4.527 0.001 0.000 0.329 228 F C 0.554 176.347 175.800 -0.013 0.000 1.076 228 F CA -0.877 57.111 58.000 -0.020 0.000 1.018 228 F CB 1.575 40.539 39.000 -0.061 0.000 1.201 228 F HN 0.739 nan 8.300 nan 0.000 0.489 229 D N 0.090 120.585 120.400 0.158 0.000 2.398 229 D HA 0.044 4.685 4.640 0.002 0.000 0.247 229 D C 0.579 176.940 176.300 0.101 0.000 1.227 229 D CA -0.334 53.711 54.000 0.076 0.000 0.980 229 D CB 0.555 41.356 40.800 0.003 0.000 1.106 229 D HN 0.591 nan 8.370 nan 0.000 0.493 230 E N -0.762 119.509 120.200 0.119 0.000 2.110 230 E HA -0.231 4.120 4.350 0.002 0.000 0.193 230 E C 1.833 178.373 176.600 -0.101 0.000 0.988 230 E CA 1.125 57.623 56.400 0.164 0.000 0.804 230 E CB -0.012 29.828 29.700 0.233 0.000 0.745 230 E HN 0.433 nan 8.360 nan 0.000 0.458 231 Q N 0.307 120.018 119.800 -0.148 0.000 2.079 231 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 231 Q C 2.019 177.841 176.000 -0.296 0.000 0.974 231 Q CA 1.225 56.888 55.803 -0.233 0.000 0.840 231 Q CB -0.238 28.390 28.738 -0.184 0.000 0.898 231 Q HN 0.121 nan 8.270 nan 0.000 0.430 232 R N -0.277 120.030 120.500 -0.322 0.000 2.075 232 R HA -0.097 4.244 4.340 0.002 0.000 0.232 232 R C 1.876 177.765 176.300 -0.684 0.000 1.126 232 R CA 1.779 57.521 56.100 -0.597 0.000 0.963 232 R CB -0.244 29.672 30.300 -0.640 0.000 0.858 232 R HN 0.246 nan 8.270 nan 0.000 0.435 233 T N 0.570 114.969 114.554 -0.259 0.000 2.674 233 T HA -0.107 4.243 4.350 0.002 0.000 0.265 233 T C 1.842 176.601 174.700 0.098 0.000 1.039 233 T CA 1.423 63.562 62.100 0.065 0.000 1.150 233 T CB -0.405 68.719 68.868 0.428 0.000 0.864 233 T HN 0.458 nan 8.240 nan 0.000 0.427 234 A N 1.235 123.989 122.820 -0.111 0.000 1.940 234 A HA -0.151 4.170 4.320 0.002 0.000 0.219 234 A C 2.534 180.046 177.584 -0.120 0.000 1.176 234 A CA 2.146 54.027 52.037 -0.259 0.000 0.631 234 A CB -1.266 17.281 19.000 -0.756 0.000 0.814 234 A HN 0.490 nan 8.150 nan 0.000 0.446 235 T N -1.095 113.341 114.554 -0.195 0.000 2.737 235 T HA -0.128 4.223 4.350 0.002 0.000 0.265 235 T C 1.755 176.468 174.700 0.023 0.000 1.038 235 T CA 1.667 63.679 62.100 -0.147 0.000 1.144 235 T CB -0.432 68.272 68.868 -0.273 0.000 0.866 235 T HN 0.525 nan 8.240 nan 0.000 0.434 236 Y N 1.102 121.392 120.300 -0.017 0.000 2.224 236 Y HA -0.012 4.539 4.550 0.002 0.000 0.289 236 Y C 2.379 178.385 175.900 0.176 0.000 1.146 236 Y CA -0.449 57.688 58.100 0.061 0.000 1.182 236 Y CB -0.824 37.652 38.460 0.027 0.000 0.983 236 Y HN 0.170 nan 8.280 nan 0.000 0.524 237 I N -0.574 120.221 120.570 0.376 0.000 2.226 237 I HA -0.251 3.920 4.170 0.002 0.000 0.245 237 I C 2.172 178.407 176.117 0.198 0.000 1.100 237 I CA 1.494 62.978 61.300 0.306 0.000 1.374 237 I CB -1.653 36.541 38.000 0.323 0.000 1.057 237 I HN 0.175 nan 8.210 nan 0.000 0.413 238 T N 0.586 115.229 114.554 0.148 0.000 2.708 238 T HA -0.189 4.162 4.350 0.002 0.000 0.266 238 T C 1.827 176.597 174.700 0.117 0.000 1.037 238 T CA 1.468 63.632 62.100 0.106 0.000 1.146 238 T CB -0.177 68.726 68.868 0.059 0.000 0.865 238 T HN 0.385 nan 8.240 nan 0.000 0.435 239 E N 0.292 120.575 120.200 0.138 0.000 2.077 239 E HA -0.089 4.262 4.350 0.002 0.000 0.193 239 E C 2.095 178.769 176.600 0.123 0.000 0.989 239 E CA 0.750 57.237 56.400 0.144 0.000 0.800 239 E CB -0.188 29.608 29.700 0.160 0.000 0.746 239 E HN 0.196 nan 8.360 nan 0.000 0.452 240 L N 0.506 121.808 121.223 0.132 0.000 2.056 240 L HA -0.083 4.258 4.340 0.002 0.000 0.207 240 L C 2.183 179.078 176.870 0.042 0.000 1.078 240 L CA 1.688 56.581 54.840 0.089 0.000 0.749 240 L CB -0.494 41.646 42.059 0.135 0.000 0.901 240 L HN 0.051 nan 8.230 nan 0.000 0.433 241 A N -0.727 122.135 122.820 0.069 0.000 1.933 241 A HA -0.259 4.062 4.320 0.002 0.000 0.218 241 A C 2.122 179.717 177.584 0.019 0.000 1.175 241 A CA 2.184 54.246 52.037 0.042 0.000 0.628 241 A CB -0.937 18.109 19.000 0.077 0.000 0.814 241 A HN 0.646 nan 8.150 nan 0.000 0.444 242 N N -0.188 118.544 118.700 0.052 0.000 2.084 242 N HA -0.078 4.663 4.740 0.002 0.000 0.190 242 N C 2.010 177.486 175.510 -0.056 0.000 1.030 242 N CA 1.016 54.115 53.050 0.081 0.000 0.849 242 N CB -0.229 38.369 38.487 0.185 0.000 1.012 242 N HN 0.495 nan 8.380 nan 0.000 0.423 243 A N 1.265 123.947 122.820 -0.230 0.000 1.877 243 A HA -0.087 4.234 4.320 0.002 0.000 0.216 243 A C 2.144 179.608 177.584 -0.199 0.000 1.186 243 A CA 1.003 52.729 52.037 -0.519 0.000 0.620 243 A CB -0.738 18.065 19.000 -0.328 0.000 0.822 243 A HN 0.174 nan 8.150 nan 0.000 0.443 244 L N -0.637 120.495 121.223 -0.152 0.000 2.046 244 L HA -0.177 4.164 4.340 0.002 0.000 0.208 244 L C 2.940 179.618 176.870 -0.320 0.000 1.077 244 L CA 1.509 56.198 54.840 -0.252 0.000 0.747 244 L CB -0.527 41.359 42.059 -0.288 0.000 0.896 244 L HN 0.529 nan 8.230 nan 0.000 0.432 245 S N -0.602 115.005 115.700 -0.156 0.000 2.359 245 S HA -0.302 4.169 4.470 0.002 0.000 0.223 245 S C 2.098 176.729 174.600 0.052 0.000 1.039 245 S CA 1.668 59.844 58.200 -0.040 0.000 1.042 245 S CB -0.454 62.772 63.200 0.043 0.000 0.915 245 S HN 0.485 nan 8.310 nan 0.000 0.439 246 Y N 1.425 121.693 120.300 -0.053 0.000 2.128 246 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 246 Y C 2.655 178.566 175.900 0.019 0.000 1.154 246 Y CA 1.672 59.775 58.100 0.004 0.000 1.149 246 Y CB -1.068 37.387 38.460 -0.007 0.000 0.976 246 Y HN 0.424 nan 8.280 nan 0.000 0.505 247 C N 0.134 119.414 119.300 -0.033 0.000 2.432 247 C HA -0.201 4.260 4.460 0.002 0.000 0.277 247 C C 2.568 177.581 174.990 0.039 0.000 1.249 247 C CA 1.575 60.556 59.018 -0.061 0.000 1.725 247 C CB -1.593 26.183 27.740 0.059 0.000 2.028 247 C HN 0.666 nan 8.230 nan 0.000 0.477 248 H N 0.803 119.852 119.070 -0.034 0.000 2.387 248 H HA -0.155 4.402 4.556 0.002 0.000 0.299 248 H C 2.441 177.743 175.328 -0.044 0.000 1.099 248 H CA 1.560 57.597 56.048 -0.018 0.000 1.315 248 H CB -0.067 29.703 29.762 0.014 0.000 1.380 248 H HN 0.621 nan 8.280 nan 0.000 0.513 249 S N 0.602 116.337 115.700 0.058 0.000 2.447 249 S HA -0.056 4.415 4.470 0.002 0.000 0.233 249 S C 1.548 176.106 174.600 -0.070 0.000 1.006 249 S CA 0.694 58.890 58.200 -0.006 0.000 0.957 249 S CB 0.124 63.317 63.200 -0.011 0.000 0.773 249 S HN 0.237 nan 8.310 nan 0.000 0.507 250 K N 0.524 120.844 120.400 -0.133 0.000 2.387 250 K HA 0.299 4.620 4.320 0.002 0.000 0.198 250 K C -0.020 176.541 176.600 -0.065 0.000 1.022 250 K CA -0.109 56.093 56.287 -0.141 0.000 1.128 250 K CB 0.060 32.408 32.500 -0.254 0.000 0.853 250 K HN 0.236 nan 8.250 nan 0.000 0.523 251 R N -0.727 119.754 120.500 -0.032 0.000 3.878 251 R HA -0.108 4.233 4.340 0.002 0.000 0.330 251 R C -0.635 175.666 176.300 0.001 0.000 1.186 251 R CA 0.431 56.519 56.100 -0.020 0.000 0.885 251 R CB -2.698 27.585 30.300 -0.027 0.000 1.377 251 R HN -0.039 nan 8.270 nan 0.000 0.523 252 V N 2.436 122.370 119.914 0.033 0.000 2.364 252 V HA 0.553 4.674 4.120 0.002 0.000 0.272 252 V C 0.902 177.084 176.094 0.147 0.000 1.036 252 V CA -0.031 62.312 62.300 0.072 0.000 0.880 252 V CB 0.713 32.578 31.823 0.069 0.000 0.991 252 V HN 0.323 nan 8.190 nan 0.000 0.460 253 I N 0.757 121.398 120.570 0.118 0.000 3.343 253 I HA 0.693 4.864 4.170 0.002 0.000 0.315 253 I C 0.004 176.256 176.117 0.225 0.000 1.153 253 I CA -1.176 60.215 61.300 0.153 0.000 0.952 253 I CB 1.862 39.849 38.000 -0.020 0.000 1.287 253 I HN 0.540 nan 8.210 nan 0.000 0.472 254 H N 2.202 121.336 119.070 0.107 0.000 2.794 254 H HA -0.089 4.468 4.556 0.002 0.000 0.324 254 H C -1.312 174.046 175.328 0.049 0.000 1.037 254 H CA 0.286 56.380 56.048 0.077 0.000 1.062 254 H CB -0.355 29.451 29.762 0.074 0.000 1.622 254 H HN 0.598 nan 8.280 nan 0.000 0.371 255 R N 2.032 122.697 120.500 0.275 0.000 2.720 255 R HA 0.306 4.647 4.340 0.002 0.000 0.272 255 R C 0.097 176.465 176.300 0.114 0.000 0.991 255 R CA -0.804 55.389 56.100 0.155 0.000 1.010 255 R CB 0.799 31.167 30.300 0.113 0.000 1.141 255 R HN 0.413 nan 8.270 nan 0.000 0.494 256 D N 2.837 123.253 120.400 0.025 0.000 2.479 256 D HA 0.137 4.778 4.640 0.002 0.000 0.218 256 D C 0.345 176.583 176.300 -0.103 0.000 1.131 256 D CA -0.294 53.670 54.000 -0.059 0.000 0.916 256 D CB 0.282 41.026 40.800 -0.092 0.000 1.022 256 D HN 0.502 nan 8.370 nan 0.000 0.515 257 I N 1.065 121.554 120.570 -0.134 0.000 3.595 257 I HA 0.224 4.395 4.170 0.002 0.000 0.336 257 I C 0.524 176.489 176.117 -0.254 0.000 1.402 257 I CA -0.869 60.359 61.300 -0.121 0.000 1.223 257 I CB -0.305 37.680 38.000 -0.025 0.000 1.455 257 I HN -0.036 nan 8.210 nan 0.000 0.456 258 K N 0.916 121.086 120.400 -0.383 0.000 2.107 258 K HA 0.532 4.853 4.320 0.002 0.000 0.251 258 K C -2.143 174.403 176.600 -0.088 0.000 1.012 258 K CA -1.514 54.518 56.287 -0.426 0.000 0.920 258 K CB 0.324 32.510 32.500 -0.524 0.000 1.033 258 K HN -0.164 nan 8.250 nan 0.000 0.478 259 P HA -0.205 nan 4.420 nan 0.000 0.216 259 P C 0.327 177.739 177.300 0.186 0.000 1.150 259 P CA 1.496 64.758 63.100 0.269 0.000 0.843 259 P CB 0.097 32.080 31.700 0.472 0.000 0.787 260 E N -1.196 119.014 120.200 0.016 0.000 2.265 260 E HA -0.116 4.235 4.350 0.002 0.000 0.196 260 E C 1.049 177.669 176.600 0.035 0.000 0.996 260 E CA 0.804 57.176 56.400 -0.047 0.000 0.832 260 E CB -0.687 28.869 29.700 -0.239 0.000 0.756 260 E HN 0.278 nan 8.360 nan 0.000 0.491 261 N N -0.042 118.665 118.700 0.012 0.000 2.235 261 N HA 0.126 4.867 4.740 0.002 0.000 0.209 261 N C -0.679 174.832 175.510 0.002 0.000 1.122 261 N CA 0.177 53.234 53.050 0.011 0.000 0.845 261 N CB 0.527 39.013 38.487 -0.002 0.000 1.004 261 N HN 0.119 nan 8.380 nan 0.000 0.499 262 L N 0.993 122.227 121.223 0.018 0.000 2.313 262 L HA 0.512 4.853 4.340 0.002 0.000 0.283 262 L C -0.154 176.699 176.870 -0.028 0.000 1.013 262 L CA -0.553 54.287 54.840 0.000 0.000 0.816 262 L CB 1.813 43.887 42.059 0.025 0.000 1.236 262 L HN -0.237 nan 8.230 nan 0.000 0.419 263 L N 3.471 124.659 121.223 -0.058 0.000 2.298 263 L HA 0.648 4.989 4.340 0.002 0.000 0.268 263 L C -0.674 176.138 176.870 -0.098 0.000 1.010 263 L CA -0.808 53.985 54.840 -0.078 0.000 0.812 263 L CB 2.062 44.066 42.059 -0.091 0.000 1.331 263 L HN 0.423 nan 8.230 nan 0.000 0.450 264 L N 0.143 121.304 121.223 -0.104 0.000 2.385 264 L HA 0.578 4.919 4.340 0.002 0.000 0.273 264 L C 0.354 177.164 176.870 -0.100 0.000 0.990 264 L CA -0.549 54.236 54.840 -0.093 0.000 0.821 264 L CB 1.831 43.844 42.059 -0.076 0.000 1.279 264 L HN 0.645 nan 8.230 nan 0.000 0.412 265 G N 0.161 108.920 108.800 -0.069 0.000 2.621 265 G HA2 0.219 4.180 3.960 0.002 0.000 0.271 265 G HA3 0.219 4.180 3.960 0.002 0.000 0.271 265 G C 1.013 175.878 174.900 -0.058 0.000 1.236 265 G CA 0.229 45.289 45.100 -0.066 0.000 0.958 265 G HN 0.737 nan 8.290 nan 0.000 0.512 266 S N -1.170 114.505 115.700 -0.043 0.000 2.419 266 S HA -0.023 4.448 4.470 0.002 0.000 0.233 266 S C 1.981 176.570 174.600 -0.018 0.000 1.016 266 S CA 1.416 59.601 58.200 -0.026 0.000 0.974 266 S CB -0.136 63.062 63.200 -0.002 0.000 0.786 266 S HN 1.034 nan 8.310 nan 0.000 0.492 267 A N 0.292 123.103 122.820 -0.015 0.000 2.345 267 A HA 0.635 4.956 4.320 0.002 0.000 0.225 267 A C 1.574 179.147 177.584 -0.017 0.000 1.243 267 A CA 0.304 52.333 52.037 -0.014 0.000 0.875 267 A CB -0.841 18.152 19.000 -0.010 0.000 0.929 267 A HN 1.488 nan 8.150 nan 0.000 0.502 268 G N 0.424 109.214 108.800 -0.016 0.000 2.143 268 G HA2 -0.242 3.719 3.960 0.002 0.000 0.249 268 G HA3 -0.242 3.719 3.960 0.002 0.000 0.249 268 G C -0.057 174.865 174.900 0.036 0.000 0.981 268 G CA 0.214 45.312 45.100 -0.003 0.000 0.665 268 G HN 0.883 nan 8.290 nan 0.000 0.528 269 E N 0.677 120.889 120.200 0.020 0.000 2.366 269 E HA 0.484 4.835 4.350 0.002 0.000 0.266 269 E C 0.251 176.864 176.600 0.023 0.000 1.051 269 E CA -0.972 55.453 56.400 0.042 0.000 0.884 269 E CB 1.721 31.434 29.700 0.022 0.000 1.006 269 E HN 0.394 nan 8.360 nan 0.000 0.417 270 L N 2.474 123.721 121.223 0.039 0.000 2.453 270 L HA 0.133 4.474 4.340 0.002 0.000 0.272 270 L C -0.288 176.575 176.870 -0.011 0.000 1.182 270 L CA 0.470 55.282 54.840 -0.046 0.000 0.858 270 L CB 0.243 42.278 42.059 -0.040 0.000 1.120 270 L HN 0.392 nan 8.230 nan 0.000 0.474 271 K N 7.030 127.409 120.400 -0.036 0.000 2.559 271 K HA 0.383 4.704 4.320 0.002 0.000 0.249 271 K C -0.856 175.738 176.600 -0.010 0.000 0.958 271 K CA -0.390 55.889 56.287 -0.012 0.000 0.901 271 K CB 1.277 33.759 32.500 -0.029 0.000 1.124 271 K HN 0.571 nan 8.250 nan 0.000 0.437 272 I N 1.971 122.549 120.570 0.012 0.000 2.533 272 I HA 0.030 4.201 4.170 0.002 0.000 0.284 272 I C 0.600 176.733 176.117 0.027 0.000 1.109 272 I CA 0.152 61.464 61.300 0.019 0.000 1.412 272 I CB 0.701 38.718 38.000 0.029 0.000 1.396 272 I HN 0.539 nan 8.210 nan 0.000 0.543 273 A N 5.913 128.749 122.820 0.027 0.000 3.297 273 A HA 0.219 4.540 4.320 0.002 0.000 0.304 273 A C 0.098 177.731 177.584 0.081 0.000 0.963 273 A CA -0.571 51.494 52.037 0.046 0.000 0.935 273 A CB -0.183 18.818 19.000 0.002 0.000 1.093 273 A HN 0.768 nan 8.150 nan 0.000 0.480 274 D N -0.343 120.118 120.400 0.102 0.000 2.895 274 D HA 0.006 4.647 4.640 0.002 0.000 0.258 274 D C 0.477 176.868 176.300 0.152 0.000 1.311 274 D CA -0.460 53.596 54.000 0.093 0.000 0.843 274 D CB -0.255 40.570 40.800 0.042 0.000 1.055 274 D HN 0.280 nan 8.370 nan 0.000 0.486 275 F N 2.299 122.289 119.950 0.066 0.000 2.365 275 F HA 0.146 4.674 4.527 0.002 0.000 0.300 275 F C 1.337 177.257 175.800 0.200 0.000 1.090 275 F CA 1.299 59.373 58.000 0.122 0.000 1.408 275 F CB -0.021 39.046 39.000 0.112 0.000 1.060 275 F HN 0.345 nan 8.300 nan 0.000 0.534 276 G N -0.615 108.193 108.800 0.014 0.000 2.568 276 G HA2 -0.278 3.683 3.960 0.002 0.000 0.222 276 G HA3 -0.278 3.683 3.960 0.002 0.000 0.222 276 G C -0.567 174.267 174.900 -0.109 0.000 1.321 276 G CA -0.379 44.590 45.100 -0.219 0.000 0.893 276 G HN 0.593 nan 8.290 nan 0.000 0.569 277 W N -0.805 120.194 121.300 -0.502 0.000 5.655 277 W HA -0.003 4.657 4.660 0.002 0.000 0.428 277 W C 1.129 177.495 176.519 -0.255 0.000 1.712 277 W CA 0.786 57.762 57.345 -0.616 0.000 0.956 277 W CB -1.867 27.293 29.460 -0.500 0.000 2.931 277 W HN 1.642 nan 8.180 nan 0.000 1.293 278 S N 1.080 116.729 115.700 -0.085 0.000 2.885 278 S HA 0.217 4.688 4.470 0.002 0.000 0.334 278 S C 0.719 175.434 174.600 0.191 0.000 1.224 278 S CA 0.744 58.972 58.200 0.047 0.000 1.080 278 S CB 0.288 63.485 63.200 -0.004 0.000 0.801 278 S HN 1.205 nan 8.310 nan 0.000 0.510 279 V N 2.943 122.989 119.914 0.219 0.000 3.172 279 V HA 0.510 4.631 4.120 0.002 0.000 0.343 279 V C -0.373 175.854 176.094 0.221 0.000 1.429 279 V CA 0.207 62.637 62.300 0.217 0.000 1.149 279 V CB -1.465 30.485 31.823 0.211 0.000 1.106 279 V HN 1.086 nan 8.190 nan 0.000 0.526 280 H N -2.555 116.541 119.070 0.042 0.000 2.887 280 H HA 0.913 5.470 4.556 0.002 0.000 0.290 280 H C 0.204 175.538 175.328 0.009 0.000 1.429 280 H CA -0.068 55.990 56.048 0.017 0.000 1.137 280 H CB 1.105 30.876 29.762 0.014 0.000 1.824 280 H HN 0.137 nan 8.280 nan 0.000 0.520 281 A N 0.223 123.010 122.820 -0.055 0.000 3.513 281 A HA 0.418 4.739 4.320 0.002 0.000 0.195 281 A C -1.357 176.163 177.584 -0.107 0.000 2.063 281 A CA 0.253 52.219 52.037 -0.118 0.000 1.375 281 A CB -1.017 17.979 19.000 -0.005 0.000 1.204 281 A HN 0.759 nan 8.150 nan 0.000 0.385 282 P HA 0.221 nan 4.420 nan 0.000 0.290 282 P C -0.503 176.808 177.300 0.019 0.000 1.519 282 P CA 0.531 63.670 63.100 0.064 0.000 1.189 282 P CB 0.561 32.361 31.700 0.167 0.000 1.569 283 S N -1.000 114.646 115.700 -0.091 0.000 2.638 283 S HA 0.490 4.960 4.470 0.002 0.000 0.274 283 S C 0.167 174.734 174.600 -0.055 0.000 1.157 283 S CA -0.395 57.763 58.200 -0.070 0.000 0.826 283 S CB 1.169 64.227 63.200 -0.236 0.000 1.139 283 S HN -0.046 nan 8.310 nan 0.000 0.474 284 S N -0.291 115.405 115.700 -0.007 0.000 2.537 284 S HA 0.307 4.778 4.470 0.002 0.000 0.246 284 S C 0.351 174.960 174.600 0.014 0.000 1.036 284 S CA -0.671 57.529 58.200 0.001 0.000 1.041 284 S CB -0.382 62.834 63.200 0.027 0.000 0.799 284 S HN 0.725 nan 8.310 nan 0.000 0.456 285 R N 1.717 122.211 120.500 -0.009 0.000 2.570 285 R HA 0.165 4.506 4.340 0.002 0.000 0.277 285 R C 0.233 176.525 176.300 -0.013 0.000 1.039 285 R CA -0.433 55.675 56.100 0.013 0.000 1.065 285 R CB 0.397 30.694 30.300 -0.005 0.000 0.964 285 R HN 0.277 nan 8.270 nan 0.000 0.428 286 R N 2.331 122.821 120.500 -0.017 0.000 2.458 286 R HA 0.006 4.347 4.340 0.002 0.000 0.303 286 R C -0.850 175.372 176.300 -0.130 0.000 1.013 286 R CA 0.549 56.568 56.100 -0.135 0.000 1.026 286 R CB 0.282 30.325 30.300 -0.430 0.000 0.948 286 R HN 0.723 nan 8.270 nan 0.000 0.417 287 T N 0.683 115.165 114.554 -0.119 0.000 2.924 287 T HA 0.748 5.099 4.350 0.002 0.000 0.291 287 T C -0.116 174.523 174.700 -0.101 0.000 1.045 287 T CA -0.404 61.637 62.100 -0.098 0.000 1.015 287 T CB 1.828 70.640 68.868 -0.095 0.000 1.103 287 T HN 0.644 nan 8.240 nan 0.000 0.496 288 T N -1.033 113.470 114.554 -0.086 0.000 2.838 288 T HA 0.506 4.857 4.350 0.002 0.000 0.292 288 T C 1.078 175.724 174.700 -0.090 0.000 1.113 288 T CA -1.143 60.910 62.100 -0.078 0.000 1.008 288 T CB 0.867 69.699 68.868 -0.061 0.000 1.259 288 T HN 0.466 nan 8.240 nan 0.000 0.520 289 L N -0.059 121.111 121.223 -0.088 0.000 2.265 289 L HA 0.021 4.362 4.340 0.002 0.000 0.215 289 L C 2.215 179.015 176.870 -0.116 0.000 1.117 289 L CA 0.788 55.566 54.840 -0.103 0.000 0.782 289 L CB -0.473 41.534 42.059 -0.087 0.000 0.914 289 L HN 0.777 nan 8.230 nan 0.000 0.441 290 C N -0.211 119.029 119.300 -0.100 0.000 2.696 290 C HA 0.486 4.947 4.460 0.002 0.000 0.264 290 C C 1.282 176.226 174.990 -0.077 0.000 1.288 290 C CA 0.134 59.091 59.018 -0.100 0.000 1.717 290 C CB -1.177 26.504 27.740 -0.098 0.000 1.893 290 C HN 0.725 nan 8.230 nan 0.000 0.577 291 G N -0.194 108.561 108.800 -0.075 0.000 2.331 291 G HA2 0.082 4.043 3.960 0.002 0.000 0.402 291 G HA3 0.082 4.043 3.960 0.002 0.000 0.402 291 G C -0.773 174.113 174.900 -0.024 0.000 1.275 291 G CA -0.638 44.438 45.100 -0.041 0.000 1.003 291 G HN -0.004 nan 8.290 nan 0.000 0.500 292 T N 1.487 116.042 114.554 0.002 0.000 2.817 292 T HA 0.244 4.595 4.350 0.002 0.000 0.295 292 T C 1.985 176.746 174.700 0.101 0.000 0.958 292 T CA 0.480 62.598 62.100 0.030 0.000 1.157 292 T CB 1.148 70.032 68.868 0.026 0.000 0.898 292 T HN 0.723 nan 8.240 nan 0.000 0.536 293 L N 3.114 124.362 121.223 0.042 0.000 2.021 293 L HA -0.214 4.127 4.340 0.002 0.000 0.215 293 L C 2.035 178.985 176.870 0.133 0.000 1.074 293 L CA 1.781 56.655 54.840 0.057 0.000 0.760 293 L CB -0.173 41.833 42.059 -0.089 0.000 0.889 293 L HN 0.627 nan 8.230 nan 0.000 0.433 294 D N -0.991 119.508 120.400 0.165 0.000 2.221 294 D HA -0.223 4.418 4.640 0.002 0.000 0.204 294 D C 1.618 177.986 176.300 0.113 0.000 0.982 294 D CA 1.558 55.652 54.000 0.156 0.000 0.857 294 D CB -0.114 40.771 40.800 0.142 0.000 0.934 294 D HN 0.488 nan 8.370 nan 0.000 0.475 295 Y N 0.143 120.526 120.300 0.138 0.000 2.457 295 Y HA 0.240 4.791 4.550 0.002 0.000 0.263 295 Y C 0.891 176.927 175.900 0.227 0.000 1.164 295 Y CA -0.303 57.915 58.100 0.197 0.000 1.274 295 Y CB 0.093 38.619 38.460 0.110 0.000 1.097 295 Y HN -0.173 nan 8.280 nan 0.000 0.523 296 L N 4.513 125.858 121.223 0.203 0.000 2.499 296 L HA 0.083 4.424 4.340 0.002 0.000 0.273 296 L C -2.003 174.694 176.870 -0.288 0.000 1.195 296 L CA -1.580 53.245 54.840 -0.025 0.000 0.882 296 L CB 0.324 42.353 42.059 -0.051 0.000 1.133 296 L HN -0.080 nan 8.230 nan 0.000 0.483 297 P HA 0.225 nan 4.420 nan 0.000 0.278 297 P C -2.405 174.281 177.300 -1.023 0.000 1.258 297 P CA -1.894 60.303 63.100 -1.505 0.000 0.811 297 P CB 0.765 31.763 31.700 -1.170 0.000 1.063 298 P HA -0.216 nan 4.420 nan 0.000 0.216 298 P C 1.638 178.612 177.300 -0.543 0.000 1.153 298 P CA 1.796 64.437 63.100 -0.765 0.000 0.858 298 P CB -0.189 30.937 31.700 -0.955 0.000 0.789 299 E N -0.281 119.601 120.200 -0.530 0.000 2.118 299 E HA -0.191 4.160 4.350 0.002 0.000 0.195 299 E C 1.797 178.251 176.600 -0.243 0.000 0.992 299 E CA 1.433 57.642 56.400 -0.318 0.000 0.804 299 E CB -1.220 28.336 29.700 -0.240 0.000 0.741 299 E HN 0.321 nan 8.360 nan 0.000 0.458 300 M N 0.228 119.648 119.600 -0.299 0.000 2.349 300 M HA 0.082 4.563 4.480 0.002 0.000 0.266 300 M C 2.374 178.528 176.300 -0.244 0.000 1.076 300 M CA 0.905 56.062 55.300 -0.239 0.000 1.126 300 M CB -0.045 32.386 32.600 -0.282 0.000 1.392 300 M HN 0.037 nan 8.290 nan 0.000 0.440 301 I N -0.256 120.140 120.570 -0.291 0.000 2.584 301 I HA -0.154 4.017 4.170 0.002 0.000 0.255 301 I C 1.404 177.380 176.117 -0.236 0.000 1.145 301 I CA 1.085 62.204 61.300 -0.301 0.000 1.462 301 I CB -0.177 37.650 38.000 -0.289 0.000 1.102 301 I HN 0.287 nan 8.210 nan 0.000 0.433 302 E N 0.724 120.808 120.200 -0.193 0.000 2.489 302 E HA 0.112 4.463 4.350 0.002 0.000 0.193 302 E C 1.076 177.613 176.600 -0.105 0.000 1.057 302 E CA 0.344 56.667 56.400 -0.127 0.000 0.866 302 E CB 0.315 29.963 29.700 -0.088 0.000 0.916 302 E HN 0.526 nan 8.360 nan 0.000 0.500 303 G N 2.033 110.762 108.800 -0.118 0.000 2.149 303 G HA2 -0.304 3.657 3.960 0.002 0.000 0.235 303 G HA3 -0.304 3.657 3.960 0.002 0.000 0.235 303 G C 0.005 174.867 174.900 -0.063 0.000 1.018 303 G CA -0.080 44.968 45.100 -0.086 0.000 0.728 303 G HN 0.131 nan 8.290 nan 0.000 0.508 304 R N -0.876 119.584 120.500 -0.066 0.000 2.668 304 R HA 0.683 5.024 4.340 0.002 0.000 0.279 304 R C 0.847 177.136 176.300 -0.018 0.000 0.976 304 R CA -0.913 55.159 56.100 -0.047 0.000 0.978 304 R CB 0.842 31.109 30.300 -0.056 0.000 1.133 304 R HN 0.287 nan 8.270 nan 0.000 0.484 305 M N 3.350 122.934 119.600 -0.027 0.000 2.243 305 M HA 0.117 4.598 4.480 0.002 0.000 0.341 305 M C 0.345 176.621 176.300 -0.041 0.000 1.130 305 M CA 0.151 55.425 55.300 -0.043 0.000 1.162 305 M CB 0.512 33.052 32.600 -0.099 0.000 1.497 305 M HN 0.588 nan 8.290 nan 0.000 0.456 306 H N 0.138 119.168 119.070 -0.067 0.000 2.649 306 H HA 0.773 5.330 4.556 0.002 0.000 0.337 306 H C -1.425 173.866 175.328 -0.061 0.000 1.282 306 H CA -0.911 55.087 56.048 -0.082 0.000 1.333 306 H CB 1.137 30.836 29.762 -0.105 0.000 1.787 306 H HN 0.693 nan 8.280 nan 0.000 0.632 307 D N -1.337 119.072 120.400 0.016 0.000 2.895 307 D HA -0.004 4.637 4.640 0.002 0.000 0.320 307 D C 1.023 177.317 176.300 -0.010 0.000 1.249 307 D CA -0.531 53.446 54.000 -0.039 0.000 0.997 307 D CB 0.217 40.980 40.800 -0.062 0.000 1.430 307 D HN 0.540 nan 8.370 nan 0.000 0.558 308 E N 0.175 120.322 120.200 -0.088 0.000 2.396 308 E HA -0.194 4.157 4.350 0.002 0.000 0.200 308 E C 0.836 177.416 176.600 -0.033 0.000 1.023 308 E CA 0.855 57.152 56.400 -0.172 0.000 0.857 308 E CB -0.264 29.119 29.700 -0.528 0.000 0.775 308 E HN 0.292 nan 8.360 nan 0.000 0.525 309 K N 0.831 121.233 120.400 0.002 0.000 2.442 309 K HA 0.027 4.348 4.320 0.002 0.000 0.198 309 K C 2.053 178.694 176.600 0.069 0.000 1.042 309 K CA 0.469 56.791 56.287 0.059 0.000 0.958 309 K CB -0.279 32.247 32.500 0.043 0.000 0.766 309 K HN 0.111 nan 8.250 nan 0.000 0.474 310 V N 1.773 121.687 119.914 0.000 0.000 2.490 310 V HA -0.212 3.909 4.120 0.002 0.000 0.250 310 V C 1.523 177.649 176.094 0.053 0.000 1.061 310 V CA 1.692 63.955 62.300 -0.062 0.000 1.064 310 V CB -0.338 31.293 31.823 -0.320 0.000 0.670 310 V HN 0.236 nan 8.190 nan 0.000 0.461 311 D N -0.027 120.432 120.400 0.099 0.000 2.219 311 D HA -0.087 4.554 4.640 0.002 0.000 0.205 311 D C 2.091 178.492 176.300 0.168 0.000 0.970 311 D CA 0.999 55.096 54.000 0.162 0.000 0.851 311 D CB -0.041 40.922 40.800 0.272 0.000 0.943 311 D HN 0.362 nan 8.370 nan 0.000 0.488 312 L N -0.099 121.232 121.223 0.180 0.000 2.109 312 L HA -0.084 4.257 4.340 0.002 0.000 0.207 312 L C 2.514 179.479 176.870 0.159 0.000 1.086 312 L CA 0.671 55.604 54.840 0.154 0.000 0.760 312 L CB -0.264 41.888 42.059 0.154 0.000 0.910 312 L HN 0.217 nan 8.230 nan 0.000 0.437 313 W N 0.889 122.196 121.300 0.012 0.000 2.355 313 W HA -0.198 4.463 4.660 0.002 0.000 0.309 313 W C 2.373 178.896 176.519 0.006 0.000 1.206 313 W CA 1.786 59.126 57.345 -0.009 0.000 1.284 313 W CB -0.267 29.165 29.460 -0.047 0.000 1.145 313 W HN 0.101 nan 8.180 nan 0.000 0.502 314 S N 1.421 117.295 115.700 0.290 0.000 2.383 314 S HA -0.240 4.231 4.470 0.002 0.000 0.229 314 S C 1.725 176.403 174.600 0.129 0.000 1.030 314 S CA 1.602 59.969 58.200 0.277 0.000 1.002 314 S CB -0.807 62.562 63.200 0.281 0.000 0.829 314 S HN 0.240 nan 8.310 nan 0.000 0.467 315 L N 1.849 123.117 121.223 0.075 0.000 2.083 315 L HA 0.016 4.357 4.340 0.002 0.000 0.209 315 L C 2.235 179.077 176.870 -0.048 0.000 1.083 315 L CA 1.787 56.650 54.840 0.038 0.000 0.752 315 L CB -1.230 40.866 42.059 0.061 0.000 0.899 315 L HN 0.317 nan 8.230 nan 0.000 0.433 316 G N -1.480 107.231 108.800 -0.148 0.000 2.402 316 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 316 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 316 G C 1.524 176.204 174.900 -0.367 0.000 1.162 316 G CA 0.937 45.874 45.100 -0.271 0.000 0.777 316 G HN 0.301 nan 8.290 nan 0.000 0.539 317 V N 0.872 120.496 119.914 -0.484 0.000 2.343 317 V HA -0.102 4.019 4.120 0.002 0.000 0.247 317 V C 2.697 178.577 176.094 -0.357 0.000 1.051 317 V CA 1.322 63.277 62.300 -0.575 0.000 1.036 317 V CB -0.452 30.886 31.823 -0.808 0.000 0.654 317 V HN 0.327 nan 8.190 nan 0.000 0.451 318 L N -0.486 120.644 121.223 -0.156 0.000 2.017 318 L HA -0.261 4.080 4.340 0.002 0.000 0.208 318 L C 2.637 179.274 176.870 -0.389 0.000 1.073 318 L CA 2.393 57.112 54.840 -0.202 0.000 0.745 318 L CB -0.487 41.478 42.059 -0.157 0.000 0.894 318 L HN 0.566 nan 8.230 nan 0.000 0.432 319 C N -0.824 118.389 119.300 -0.146 0.000 2.413 319 C HA -0.269 4.192 4.460 0.002 0.000 0.276 319 C C 2.739 177.775 174.990 0.077 0.000 1.248 319 C CA 1.069 60.121 59.018 0.057 0.000 1.742 319 C CB -1.001 26.787 27.740 0.080 0.000 2.017 319 C HN 0.643 nan 8.230 nan 0.000 0.481 320 Y N 1.179 121.390 120.300 -0.149 0.000 2.145 320 Y HA -0.182 4.369 4.550 0.002 0.000 0.286 320 Y C 2.537 178.393 175.900 -0.073 0.000 1.145 320 Y CA 2.411 60.427 58.100 -0.140 0.000 1.148 320 Y CB -0.489 37.758 38.460 -0.355 0.000 0.981 320 Y HN 0.427 nan 8.280 nan 0.000 0.507 321 E N -0.380 119.895 120.200 0.126 0.000 2.110 321 E HA -0.216 4.135 4.350 0.002 0.000 0.193 321 E C 2.106 178.794 176.600 0.146 0.000 0.988 321 E CA 1.275 57.740 56.400 0.108 0.000 0.804 321 E CB -0.401 29.333 29.700 0.057 0.000 0.745 321 E HN 0.612 nan 8.360 nan 0.000 0.458 322 F N 0.223 120.230 119.950 0.094 0.000 2.102 322 F HA -0.194 4.333 4.527 0.001 0.000 0.298 322 F C 2.195 178.018 175.800 0.038 0.000 1.105 322 F CA 0.387 58.445 58.000 0.096 0.000 1.239 322 F CB 0.023 39.245 39.000 0.370 0.000 0.991 322 F HN 0.053 nan 8.300 nan 0.000 0.474 323 L N -0.882 120.501 121.223 0.266 0.000 2.240 323 L HA -0.102 4.239 4.340 0.002 0.000 0.211 323 L C 1.856 178.819 176.870 0.155 0.000 1.106 323 L CA 0.391 55.344 54.840 0.188 0.000 0.793 323 L CB -0.252 41.886 42.059 0.132 0.000 0.927 323 L HN -0.007 nan 8.230 nan 0.000 0.446 324 V N -1.275 118.634 119.914 -0.009 0.000 3.263 324 V HA 0.285 4.406 4.120 0.002 0.000 0.248 324 V C 1.632 177.762 176.094 0.060 0.000 1.145 324 V CA 0.975 63.282 62.300 0.012 0.000 1.107 324 V CB 0.433 32.012 31.823 -0.408 0.000 0.797 324 V HN 0.573 nan 8.190 nan 0.000 0.467 325 G N 1.387 110.202 108.800 0.024 0.000 2.194 325 G HA2 -0.226 3.735 3.960 0.002 0.000 0.236 325 G HA3 -0.226 3.735 3.960 0.002 0.000 0.236 325 G C 0.187 175.122 174.900 0.059 0.000 0.987 325 G CA 0.374 45.479 45.100 0.009 0.000 0.635 325 G HN 0.681 nan 8.290 nan 0.000 0.520 326 K N -0.741 119.720 120.400 0.103 0.000 2.536 326 K HA 0.680 5.001 4.320 0.002 0.000 0.269 326 K C -3.541 173.150 176.600 0.151 0.000 0.965 326 K CA -2.347 54.012 56.287 0.120 0.000 0.860 326 K CB 2.389 34.950 32.500 0.100 0.000 1.423 326 K HN -0.018 nan 8.250 nan 0.000 0.438 327 P HA 0.088 nan 4.420 nan 0.000 0.271 327 P C -1.965 175.107 177.300 -0.379 0.000 1.218 327 P CA -1.277 61.733 63.100 -0.151 0.000 0.780 327 P CB 0.316 31.953 31.700 -0.105 0.000 0.901 328 P HA -0.065 nan 4.420 nan 0.000 0.223 328 P C 0.258 176.878 177.300 -1.133 0.000 1.151 328 P CA 1.412 63.563 63.100 -1.582 0.000 0.787 328 P CB -0.011 30.181 31.700 -2.513 0.000 0.788 329 F N 0.040 119.819 119.950 -0.285 0.000 2.684 329 F HA 0.273 4.801 4.527 0.002 0.000 0.298 329 F C 1.106 176.870 175.800 -0.061 0.000 1.120 329 F CA -0.849 57.081 58.000 -0.117 0.000 1.332 329 F CB -0.206 38.767 39.000 -0.045 0.000 0.986 329 F HN -0.122 nan 8.300 nan 0.000 0.524 330 E N 2.061 122.263 120.200 0.003 0.000 2.442 330 E HA 0.397 4.748 4.350 0.002 0.000 0.262 330 E C -0.279 176.339 176.600 0.030 0.000 1.004 330 E CA 0.036 56.454 56.400 0.030 0.000 0.928 330 E CB 0.709 30.413 29.700 0.007 0.000 0.937 330 E HN 0.319 nan 8.360 nan 0.000 0.446 331 A N 3.848 126.682 122.820 0.023 0.000 2.588 331 A HA 0.284 4.605 4.320 0.002 0.000 0.290 331 A C 0.039 177.596 177.584 -0.045 0.000 1.136 331 A CA -0.731 51.304 52.037 -0.002 0.000 0.681 331 A CB 1.115 20.120 19.000 0.009 0.000 1.282 331 A HN 0.735 nan 8.150 nan 0.000 0.421 332 N N 0.274 118.941 118.700 -0.055 0.000 2.289 332 N HA -0.030 4.711 4.740 0.002 0.000 0.184 332 N C 0.630 176.050 175.510 -0.151 0.000 1.016 332 N CA 1.872 54.871 53.050 -0.085 0.000 0.872 332 N CB -0.173 38.276 38.487 -0.062 0.000 0.973 332 N HN 0.930 nan 8.380 nan 0.000 0.433 333 T N -4.301 110.160 114.554 -0.155 0.000 2.896 333 T HA 0.349 4.700 4.350 0.002 0.000 0.297 333 T C 0.695 175.268 174.700 -0.211 0.000 1.108 333 T CA -0.794 61.163 62.100 -0.238 0.000 1.004 333 T CB 0.744 69.524 68.868 -0.147 0.000 1.159 333 T HN 0.039 nan 8.240 nan 0.000 0.499 334 Y N 0.321 120.497 120.300 -0.207 0.000 2.293 334 Y HA -0.148 4.403 4.550 0.002 0.000 0.291 334 Y C 2.830 178.345 175.900 -0.641 0.000 1.137 334 Y CA 0.547 58.395 58.100 -0.419 0.000 1.202 334 Y CB -0.135 38.077 38.460 -0.412 0.000 0.990 334 Y HN 0.560 nan 8.280 nan 0.000 0.537 335 Q N 0.392 120.076 119.800 -0.194 0.000 2.061 335 Q HA -0.227 4.114 4.340 0.002 0.000 0.204 335 Q C 2.019 178.006 176.000 -0.022 0.000 0.984 335 Q CA 1.807 57.573 55.803 -0.062 0.000 0.846 335 Q CB -0.329 28.427 28.738 0.029 0.000 0.902 335 Q HN 0.337 nan 8.270 nan 0.000 0.421 336 E N -0.475 119.701 120.200 -0.040 0.000 2.150 336 E HA -0.099 4.252 4.350 0.002 0.000 0.193 336 E C 1.629 178.240 176.600 0.018 0.000 0.985 336 E CA 1.449 57.850 56.400 0.001 0.000 0.814 336 E CB -0.255 29.438 29.700 -0.010 0.000 0.752 336 E HN 0.314 nan 8.360 nan 0.000 0.466 337 T N -0.262 114.274 114.554 -0.030 0.000 2.777 337 T HA -0.127 4.224 4.350 0.002 0.000 0.266 337 T C 1.383 176.127 174.700 0.075 0.000 1.040 337 T CA 1.422 63.539 62.100 0.028 0.000 1.141 337 T CB -0.509 68.367 68.868 0.012 0.000 0.868 337 T HN 0.339 nan 8.240 nan 0.000 0.444 338 Y N 1.481 121.798 120.300 0.029 0.000 2.128 338 Y HA -0.192 4.359 4.550 0.002 0.000 0.284 338 Y C 2.691 178.562 175.900 -0.048 0.000 1.154 338 Y CA 0.800 58.882 58.100 -0.031 0.000 1.149 338 Y CB -0.155 38.294 38.460 -0.018 0.000 0.976 338 Y HN 0.157 nan 8.280 nan 0.000 0.505 339 K N 0.190 120.686 120.400 0.160 0.000 2.057 339 K HA -0.170 4.151 4.320 0.002 0.000 0.207 339 K C 2.083 178.719 176.600 0.060 0.000 1.049 339 K CA 1.324 57.662 56.287 0.085 0.000 0.931 339 K CB -0.233 32.310 32.500 0.072 0.000 0.714 339 K HN 0.314 nan 8.250 nan 0.000 0.440 340 R N 0.570 121.117 120.500 0.079 0.000 2.115 340 R HA -0.029 4.312 4.340 0.002 0.000 0.230 340 R C 2.303 178.614 176.300 0.019 0.000 1.111 340 R CA 0.999 57.173 56.100 0.124 0.000 0.976 340 R CB -0.262 30.176 30.300 0.231 0.000 0.870 340 R HN 0.201 nan 8.270 nan 0.000 0.445 341 I N 0.186 120.634 120.570 -0.205 0.000 2.202 341 I HA -0.247 3.924 4.170 0.002 0.000 0.242 341 I C 2.099 178.069 176.117 -0.245 0.000 1.091 341 I CA 1.174 62.129 61.300 -0.575 0.000 1.368 341 I CB -0.187 37.527 38.000 -0.477 0.000 1.058 341 I HN 0.068 nan 8.210 nan 0.000 0.410 342 S N 0.520 116.154 115.700 -0.110 0.000 2.383 342 S HA -0.145 4.326 4.470 0.002 0.000 0.229 342 S C 1.854 176.517 174.600 0.104 0.000 1.030 342 S CA 1.268 59.461 58.200 -0.012 0.000 1.002 342 S CB -0.250 62.952 63.200 0.003 0.000 0.829 342 S HN 0.402 nan 8.310 nan 0.000 0.467 343 R N 0.668 121.214 120.500 0.076 0.000 2.310 343 R HA 0.215 4.556 4.340 0.002 0.000 0.202 343 R C 0.122 176.514 176.300 0.153 0.000 0.933 343 R CA 0.020 56.175 56.100 0.091 0.000 1.054 343 R CB 0.036 30.372 30.300 0.060 0.000 0.985 343 R HN 0.114 nan 8.270 nan 0.000 0.489 344 V N 2.295 122.343 119.914 0.222 0.000 5.691 344 V HA -0.250 3.871 4.120 0.002 0.000 0.288 344 V C 0.091 176.413 176.094 0.380 0.000 0.615 344 V CA 1.498 64.052 62.300 0.422 0.000 0.619 344 V CB -1.745 30.342 31.823 0.439 0.000 0.296 344 V HN 0.487 nan 8.190 nan 0.000 0.834 345 E N 1.680 122.105 120.200 0.374 0.000 1.993 345 E HA 0.580 4.931 4.350 0.002 0.000 0.271 345 E C -0.330 176.408 176.600 0.231 0.000 1.008 345 E CA -0.659 55.848 56.400 0.178 0.000 0.814 345 E CB 0.585 30.359 29.700 0.124 0.000 1.098 345 E HN 0.631 nan 8.360 nan 0.000 0.407 346 F N 0.742 120.648 119.950 -0.074 0.000 2.645 346 F HA 0.660 5.188 4.527 0.001 0.000 0.310 346 F C -1.055 174.515 175.800 -0.383 0.000 1.102 346 F CA -0.866 56.908 58.000 -0.378 0.000 0.952 346 F CB 1.373 39.870 39.000 -0.840 0.000 1.326 346 F HN 0.084 nan 8.300 nan 0.000 0.456 347 T N -0.953 113.455 114.554 -0.245 0.000 2.883 347 T HA 0.760 5.111 4.350 0.002 0.000 0.296 347 T C -1.296 173.302 174.700 -0.171 0.000 1.117 347 T CA -0.767 61.177 62.100 -0.260 0.000 1.006 347 T CB 1.837 70.627 68.868 -0.129 0.000 1.191 347 T HN 0.553 nan 8.240 nan 0.000 0.508 348 F N 0.662 120.658 119.950 0.077 0.000 2.483 348 F HA 0.662 5.190 4.527 0.002 0.000 0.329 348 F C -2.156 173.530 175.800 -0.190 0.000 1.064 348 F CA -2.287 55.694 58.000 -0.031 0.000 0.986 348 F CB 0.877 39.821 39.000 -0.093 0.000 1.218 348 F HN 0.386 nan 8.300 nan 0.000 0.484 349 P HA 0.199 nan 4.420 nan 0.000 0.277 349 P C -0.114 176.930 177.300 -0.426 0.000 1.240 349 P CA -0.296 62.552 63.100 -0.421 0.000 0.798 349 P CB 0.778 31.917 31.700 -0.935 0.000 0.979 350 D N 0.372 120.626 120.400 -0.242 0.000 2.190 350 D HA -0.154 4.487 4.640 0.002 0.000 0.200 350 D C 1.447 177.684 176.300 -0.105 0.000 0.992 350 D CA 1.299 55.227 54.000 -0.122 0.000 0.854 350 D CB -0.423 40.365 40.800 -0.020 0.000 0.936 350 D HN 0.485 nan 8.370 nan 0.000 0.462 351 F N -0.042 119.904 119.950 -0.006 0.000 2.502 351 F HA 0.083 4.611 4.527 0.001 0.000 0.298 351 F C 0.738 176.515 175.800 -0.038 0.000 1.111 351 F CA -0.315 57.675 58.000 -0.016 0.000 1.445 351 F CB -1.077 37.918 39.000 -0.009 0.000 1.081 351 F HN -0.333 nan 8.300 nan 0.000 0.558 352 V N 2.887 122.687 119.914 -0.189 0.000 2.572 352 V HA 0.141 4.262 4.120 0.002 0.000 0.291 352 V C 0.967 176.961 176.094 -0.168 0.000 1.039 352 V CA -0.221 62.000 62.300 -0.132 0.000 1.055 352 V CB 0.422 32.038 31.823 -0.344 0.000 0.969 352 V HN 0.517 nan 8.190 nan 0.000 0.482 353 T N 1.153 115.639 114.554 -0.112 0.000 2.828 353 T HA 0.184 4.535 4.350 0.002 0.000 0.290 353 T C 1.180 175.746 174.700 -0.224 0.000 1.019 353 T CA 0.097 62.138 62.100 -0.098 0.000 1.031 353 T CB 0.841 69.734 68.868 0.042 0.000 1.001 353 T HN 0.862 nan 8.240 nan 0.000 0.531 354 E N 1.059 121.177 120.200 -0.136 0.000 2.153 354 E HA -0.068 4.283 4.350 0.002 0.000 0.194 354 E C 2.153 178.659 176.600 -0.157 0.000 0.988 354 E CA 1.118 57.430 56.400 -0.147 0.000 0.811 354 E CB -0.997 28.667 29.700 -0.059 0.000 0.746 354 E HN 0.801 nan 8.360 nan 0.000 0.466 355 G N 1.301 110.046 108.800 -0.090 0.000 2.418 355 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 355 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 355 G C 1.788 176.374 174.900 -0.523 0.000 1.158 355 G CA 1.005 46.088 45.100 -0.028 0.000 0.771 355 G HN 0.444 nan 8.290 nan 0.000 0.545 356 A N 0.845 123.020 122.820 -1.074 0.000 1.898 356 A HA 0.029 4.349 4.320 0.002 0.000 0.216 356 A C 2.438 179.539 177.584 -0.805 0.000 1.181 356 A CA 1.474 52.650 52.037 -1.436 0.000 0.620 356 A CB -0.349 17.916 19.000 -1.224 0.000 0.819 356 A HN 0.352 nan 8.150 nan 0.000 0.442 357 R N -0.517 119.547 120.500 -0.727 0.000 2.096 357 R HA -0.169 4.172 4.340 0.002 0.000 0.235 357 R C 1.939 178.079 176.300 -0.266 0.000 1.127 357 R CA 1.637 57.274 56.100 -0.771 0.000 0.968 357 R CB -0.468 29.336 30.300 -0.828 0.000 0.861 357 R HN 0.724 nan 8.270 nan 0.000 0.440 358 D N 0.584 120.873 120.400 -0.185 0.000 2.117 358 D HA -0.159 4.482 4.640 0.002 0.000 0.198 358 D C 1.845 178.147 176.300 0.003 0.000 0.982 358 D CA 0.646 54.647 54.000 0.001 0.000 0.828 358 D CB 0.089 40.963 40.800 0.123 0.000 0.967 358 D HN 0.038 nan 8.370 nan 0.000 0.464 359 L N 0.355 121.449 121.223 -0.215 0.000 2.017 359 L HA -0.015 4.326 4.340 0.002 0.000 0.208 359 L C 2.088 178.873 176.870 -0.142 0.000 1.073 359 L CA 1.540 56.176 54.840 -0.339 0.000 0.745 359 L CB -0.509 41.169 42.059 -0.635 0.000 0.894 359 L HN 0.216 nan 8.230 nan 0.000 0.432 360 I N -1.099 119.392 120.570 -0.131 0.000 2.226 360 I HA -0.271 3.900 4.170 0.002 0.000 0.245 360 I C 2.361 178.515 176.117 0.062 0.000 1.100 360 I CA 1.309 62.586 61.300 -0.038 0.000 1.374 360 I CB -0.442 37.609 38.000 0.085 0.000 1.057 360 I HN 0.208 nan 8.210 nan 0.000 0.413 361 S N 0.350 116.188 115.700 0.230 0.000 2.382 361 S HA -0.134 4.337 4.470 0.002 0.000 0.228 361 S C 2.061 176.776 174.600 0.192 0.000 1.027 361 S CA 1.150 59.547 58.200 0.328 0.000 0.991 361 S CB -0.231 63.154 63.200 0.307 0.000 0.823 361 S HN 0.374 nan 8.310 nan 0.000 0.469 362 R N 0.522 121.096 120.500 0.124 0.000 2.073 362 R HA 0.094 4.435 4.340 0.002 0.000 0.229 362 R C 2.173 178.533 176.300 0.100 0.000 1.120 362 R CA 0.905 57.075 56.100 0.117 0.000 0.967 362 R CB -0.439 29.931 30.300 0.117 0.000 0.862 362 R HN 0.357 nan 8.270 nan 0.000 0.436 363 L N 0.676 121.924 121.223 0.041 0.000 2.141 363 L HA -0.096 4.245 4.340 0.002 0.000 0.209 363 L C 1.448 178.310 176.870 -0.013 0.000 1.094 363 L CA 0.852 55.700 54.840 0.012 0.000 0.763 363 L CB -0.090 41.933 42.059 -0.059 0.000 0.908 363 L HN 0.154 nan 8.230 nan 0.000 0.437 364 L N 0.407 121.572 121.223 -0.097 0.000 2.968 364 L HA 0.119 4.460 4.340 0.002 0.000 0.235 364 L C 0.270 177.309 176.870 0.282 0.000 1.323 364 L CA -0.045 54.670 54.840 -0.209 0.000 1.159 364 L CB -0.473 41.265 42.059 -0.535 0.000 1.523 364 L HN 0.092 nan 8.230 nan 0.000 0.468 365 K N -0.370 120.224 120.400 0.325 0.000 2.218 365 K HA 0.060 4.381 4.320 0.002 0.000 0.276 365 K C 1.040 177.879 176.600 0.398 0.000 1.022 365 K CA -0.469 56.016 56.287 0.330 0.000 0.946 365 K CB 1.271 33.906 32.500 0.226 0.000 1.000 365 K HN 0.107 nan 8.250 nan 0.000 0.468 366 H N 1.949 121.161 119.070 0.236 0.000 2.353 366 H HA -0.121 4.436 4.556 0.002 0.000 0.300 366 H C 0.184 175.541 175.328 0.048 0.000 1.090 366 H CA 1.316 57.435 56.048 0.118 0.000 1.327 366 H CB 0.418 30.221 29.762 0.069 0.000 1.383 366 H HN 0.475 nan 8.280 nan 0.000 0.508 367 N N 1.452 120.300 118.700 0.247 0.000 2.405 367 N HA 0.010 4.751 4.740 0.002 0.000 0.260 367 N C -1.902 173.663 175.510 0.092 0.000 1.152 367 N CA -1.642 51.501 53.050 0.154 0.000 0.948 367 N CB 1.309 39.878 38.487 0.136 0.000 1.111 367 N HN 0.087 nan 8.380 nan 0.000 0.485 368 P HA -0.106 nan 4.420 nan 0.000 0.216 368 P C 0.918 178.254 177.300 0.059 0.000 1.153 368 P CA 1.321 64.441 63.100 0.033 0.000 0.858 368 P CB 0.287 31.977 31.700 -0.016 0.000 0.789 369 S N -1.044 114.686 115.700 0.050 0.000 2.474 369 S HA -0.107 4.364 4.470 0.002 0.000 0.235 369 S C 1.618 176.259 174.600 0.067 0.000 0.997 369 S CA 0.902 59.133 58.200 0.052 0.000 0.949 369 S CB -0.579 62.645 63.200 0.039 0.000 0.766 369 S HN 0.225 nan 8.310 nan 0.000 0.517 370 Q N 0.602 120.452 119.800 0.082 0.000 2.360 370 Q HA 0.210 4.551 4.340 0.002 0.000 0.202 370 Q C 0.235 176.299 176.000 0.106 0.000 0.915 370 Q CA 0.125 55.982 55.803 0.091 0.000 0.943 370 Q CB 0.126 28.920 28.738 0.095 0.000 1.064 370 Q HN 0.496 nan 8.270 nan 0.000 0.511 371 R N 2.251 122.821 120.500 0.116 0.000 2.543 371 R HA 0.146 4.487 4.340 0.002 0.000 0.277 371 R C -2.078 174.289 176.300 0.113 0.000 1.074 371 R CA -1.369 54.807 56.100 0.128 0.000 1.076 371 R CB -0.063 30.326 30.300 0.148 0.000 0.993 371 R HN 0.009 nan 8.270 nan 0.000 0.459 372 P HA -0.071 nan 4.420 nan 0.000 0.269 372 P C -0.407 176.959 177.300 0.110 0.000 1.217 372 P CA 0.126 63.293 63.100 0.112 0.000 0.783 372 P CB 0.602 32.378 31.700 0.126 0.000 0.898 373 M N 1.784 121.446 119.600 0.103 0.000 2.226 373 M HA 0.112 4.593 4.480 0.002 0.000 0.324 373 M C 1.917 178.280 176.300 0.106 0.000 1.112 373 M CA -0.273 55.089 55.300 0.104 0.000 1.176 373 M CB -0.339 32.316 32.600 0.091 0.000 1.430 373 M HN 0.325 nan 8.290 nan 0.000 0.462 374 L N 0.796 122.081 121.223 0.104 0.000 2.131 374 L HA -0.194 4.147 4.340 0.002 0.000 0.210 374 L C 2.553 179.476 176.870 0.089 0.000 1.092 374 L CA 1.211 56.104 54.840 0.087 0.000 0.759 374 L CB -0.590 41.503 42.059 0.057 0.000 0.903 374 L HN 0.707 nan 8.230 nan 0.000 0.435 375 R N 0.708 121.261 120.500 0.088 0.000 2.096 375 R HA -0.187 4.154 4.340 0.002 0.000 0.235 375 R C 1.935 178.291 176.300 0.093 0.000 1.127 375 R CA 1.679 57.829 56.100 0.084 0.000 0.968 375 R CB -0.081 30.264 30.300 0.075 0.000 0.861 375 R HN 0.488 nan 8.270 nan 0.000 0.440 376 E N -0.281 119.980 120.200 0.101 0.000 2.208 376 E HA -0.102 4.249 4.350 0.002 0.000 0.193 376 E C 1.994 178.691 176.600 0.162 0.000 0.988 376 E CA 0.997 57.468 56.400 0.118 0.000 0.828 376 E CB 0.144 29.913 29.700 0.114 0.000 0.763 376 E HN 0.142 nan 8.360 nan 0.000 0.478 377 V N 1.483 121.487 119.914 0.150 0.000 2.307 377 V HA -0.229 3.892 4.120 0.002 0.000 0.245 377 V C 2.260 178.460 176.094 0.176 0.000 1.045 377 V CA 1.397 63.797 62.300 0.167 0.000 1.024 377 V CB -0.370 31.528 31.823 0.125 0.000 0.651 377 V HN 0.261 nan 8.190 nan 0.000 0.449 378 L N -0.216 121.087 121.223 0.133 0.000 2.187 378 L HA -0.178 4.163 4.340 0.002 0.000 0.213 378 L C 2.124 179.062 176.870 0.112 0.000 1.100 378 L CA 1.533 56.440 54.840 0.112 0.000 0.765 378 L CB -0.433 41.680 42.059 0.089 0.000 0.904 378 L HN 0.434 nan 8.230 nan 0.000 0.437 379 E N -2.202 118.072 120.200 0.123 0.000 2.481 379 E HA 0.015 4.366 4.350 0.002 0.000 0.198 379 E C 0.353 177.028 176.600 0.124 0.000 1.027 379 E CA -0.250 56.210 56.400 0.100 0.000 0.900 379 E CB 0.209 29.953 29.700 0.072 0.000 0.993 379 E HN 0.323 nan 8.360 nan 0.000 0.482 380 H N 1.652 120.779 119.070 0.094 0.000 2.928 380 H HA 0.001 4.558 4.556 0.002 0.000 0.338 380 H C -1.782 173.618 175.328 0.121 0.000 1.047 380 H CA -1.279 54.841 56.048 0.120 0.000 1.435 380 H CB 1.295 31.157 29.762 0.166 0.000 1.428 380 H HN -0.128 nan 8.280 nan 0.000 0.590 381 P HA -0.183 nan 4.420 nan 0.000 0.216 381 P C 1.373 178.816 177.300 0.239 0.000 1.153 381 P CA 1.490 64.619 63.100 0.048 0.000 0.858 381 P CB -0.173 31.491 31.700 -0.060 0.000 0.789 382 W N -0.071 121.431 121.300 0.336 0.000 2.388 382 W HA -0.123 4.538 4.660 0.001 0.000 0.294 382 W C 1.796 178.400 176.519 0.141 0.000 1.212 382 W CA 1.147 58.623 57.345 0.219 0.000 1.271 382 W CB -0.551 29.029 29.460 0.199 0.000 1.126 382 W HN -0.226 nan 8.180 nan 0.000 0.535 383 I N 0.752 121.456 120.570 0.225 0.000 2.163 383 I HA -0.257 3.914 4.170 0.002 0.000 0.240 383 I C 2.577 178.636 176.117 -0.097 0.000 1.081 383 I CA 2.280 63.562 61.300 -0.030 0.000 1.353 383 I CB -1.937 36.153 38.000 0.149 0.000 1.054 383 I HN 0.134 nan 8.210 nan 0.000 0.407 384 T N -0.496 114.058 114.554 0.000 0.000 2.881 384 T HA -0.015 4.336 4.350 0.002 0.000 0.270 384 T C 1.861 176.518 174.700 -0.072 0.000 1.068 384 T CA 1.072 63.157 62.100 -0.026 0.000 1.131 384 T CB -0.356 68.518 68.868 0.009 0.000 0.871 384 T HN 0.288 nan 8.240 nan 0.000 0.479 385 A N 1.595 124.357 122.820 -0.097 0.000 2.072 385 A HA 0.170 4.491 4.320 0.002 0.000 0.216 385 A C 2.264 179.729 177.584 -0.199 0.000 1.156 385 A CA 0.618 52.587 52.037 -0.115 0.000 0.701 385 A CB -0.148 18.810 19.000 -0.069 0.000 0.816 385 A HN 0.513 nan 8.150 nan 0.000 0.458 386 N N -0.906 117.590 118.700 -0.340 0.000 2.273 386 N HA 0.060 4.801 4.740 0.002 0.000 0.192 386 N C 0.160 175.471 175.510 -0.331 0.000 1.132 386 N CA 0.202 53.013 53.050 -0.398 0.000 0.887 386 N CB 0.500 38.564 38.487 -0.704 0.000 1.048 386 N HN 0.261 nan 8.380 nan 0.000 0.490 387 S N 0.929 116.462 115.700 -0.279 0.000 2.523 387 S HA 0.142 4.613 4.470 0.002 0.000 0.275 387 S C 1.135 175.651 174.600 -0.139 0.000 1.281 387 S CA -0.510 57.571 58.200 -0.200 0.000 1.050 387 S CB 0.612 63.728 63.200 -0.140 0.000 0.937 387 S HN 0.296 nan 8.310 nan 0.000 0.492 388 S N 2.602 118.222 115.700 -0.134 0.000 2.710 388 S HA 0.489 4.960 4.470 0.002 0.000 0.224 388 S C 0.368 174.926 174.600 -0.069 0.000 0.948 388 S CA 0.241 58.380 58.200 -0.102 0.000 0.949 388 S CB -0.706 62.426 63.200 -0.113 0.000 0.778 388 S HN 1.123 nan 8.310 nan 0.000 0.498 389 K N 0.000 120.366 120.400 -0.057 0.000 2.780 389 K HA 0.000 4.321 4.320 0.002 0.000 0.191 389 K CA 0.000 nan 56.287 nan 0.000 0.838 389 K CB 0.000 nan 32.500 nan 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543