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 2gp1_1_B DATA FIRST_RESID 119 DATA SEQUENCE MQIPGIIMPG LRRLTIRDLL AQGRTSSNAL EYVREEVFTN NXXXXXXXXX DATA SEQUENCE XXESDITFSK QTANVKTIAH WVQASRQVMD DAPMLQSYIN NRLMYGLALK DATA SEQUENCE EEGQLLNGDG TGDNLEGLNK VATAYDTSLN ATGDTRADII AHAIYQVTES DATA SEQUENCE EFSASGIVLN PRDWHNIALL KDNEGRYIFG GPQAFTSNIM WGLPVVPTKA DATA SEQUENCE QAAGTFTVGG FDMASQVFDR MDATVEVSRE DRDNFVKNML TILCEERLAL DATA SEQUENCE AHYRPTAIIK GTFSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 119 M HA 0.000 nan 4.480 nan 0.000 0.227 119 M C 0.000 176.304 176.300 0.007 0.000 1.140 119 M CA 0.000 55.304 55.300 0.007 0.000 0.988 119 M CB 0.000 32.603 32.600 0.005 0.000 1.302 120 Q N 2.764 122.568 119.800 0.007 0.000 2.296 120 Q HA 0.391 4.731 4.340 0.000 0.000 0.263 120 Q C -0.706 175.299 176.000 0.008 0.000 1.026 120 Q CA 0.028 55.835 55.803 0.007 0.000 0.912 120 Q CB 0.762 29.503 28.738 0.006 0.000 1.198 120 Q HN 0.428 nan 8.270 nan 0.000 0.407 121 I N 7.124 127.699 120.570 0.008 0.000 2.517 121 I HA 0.261 4.431 4.170 0.000 0.000 0.285 121 I C -2.139 173.983 176.117 0.009 0.000 1.106 121 I CA -1.707 59.598 61.300 0.009 0.000 1.402 121 I CB 0.377 38.383 38.000 0.010 0.000 1.399 121 I HN 0.699 nan 8.210 nan 0.000 0.535 122 P HA 0.224 nan 4.420 nan 0.000 0.271 122 P C -0.043 177.262 177.300 0.009 0.000 1.238 122 P CA -0.294 62.812 63.100 0.010 0.000 0.794 122 P CB 0.232 31.939 31.700 0.011 0.000 0.959 123 G N 0.152 108.957 108.800 0.008 0.000 2.732 123 G HA2 0.128 4.088 3.960 0.000 0.000 0.244 123 G HA3 0.128 4.088 3.960 0.000 0.000 0.244 123 G C -0.029 174.876 174.900 0.008 0.000 1.226 123 G CA -0.653 44.452 45.100 0.007 0.000 0.860 123 G HN 0.458 nan 8.290 nan 0.000 0.583 124 I N 0.847 121.421 120.570 0.007 0.000 2.742 124 I HA 0.030 4.200 4.170 0.000 0.000 0.287 124 I C 1.011 177.132 176.117 0.007 0.000 1.186 124 I CA 0.326 61.631 61.300 0.008 0.000 1.417 124 I CB -0.078 37.925 38.000 0.005 0.000 1.377 124 I HN 0.374 nan 8.210 nan 0.000 0.556 125 I N 4.028 124.604 120.570 0.010 0.000 2.783 125 I HA 0.438 4.608 4.170 0.000 0.000 0.312 125 I C -0.155 175.966 176.117 0.006 0.000 0.988 125 I CA -0.983 60.321 61.300 0.007 0.000 1.182 125 I CB 1.133 39.139 38.000 0.009 0.000 1.368 125 I HN 0.327 nan 8.210 nan 0.000 0.511 126 M N 5.855 125.455 119.600 -0.001 0.000 2.383 126 M HA 0.320 4.800 4.480 0.000 0.000 0.337 126 M C -1.737 174.557 176.300 -0.010 0.000 1.422 126 M CA -2.297 53.000 55.300 -0.005 0.000 1.333 126 M CB -0.490 32.103 32.600 -0.011 0.000 1.488 126 M HN 0.549 nan 8.290 nan 0.000 0.454 127 P HA 0.119 nan 4.420 nan 0.000 0.195 127 P C 0.363 177.635 177.300 -0.045 0.000 1.086 127 P CA 0.256 63.353 63.100 -0.005 0.000 0.798 127 P CB -0.154 31.593 31.700 0.079 0.000 0.679 128 G N 2.433 111.237 108.800 0.007 0.000 2.428 128 G HA2 0.204 4.164 3.960 0.000 0.000 0.290 128 G HA3 0.204 4.164 3.960 0.000 0.000 0.290 128 G C 0.102 174.986 174.900 -0.028 0.000 0.996 128 G CA -0.234 44.861 45.100 -0.010 0.000 1.406 128 G HN 0.202 nan 8.290 nan 0.000 0.445 129 L N 3.759 124.949 121.223 -0.054 0.000 2.315 129 L HA 0.296 4.636 4.340 0.000 0.000 0.283 129 L C 1.387 178.230 176.870 -0.046 0.000 1.089 129 L CA 0.203 55.016 54.840 -0.045 0.000 0.833 129 L CB 0.419 42.448 42.059 -0.049 0.000 1.170 129 L HN 1.016 nan 8.230 nan 0.000 0.442 130 R N 2.904 123.378 120.500 -0.044 0.000 3.963 130 R HA -0.179 4.161 4.340 0.000 0.000 0.394 130 R C -1.014 175.254 176.300 -0.053 0.000 1.131 130 R CA 1.233 57.300 56.100 -0.055 0.000 1.059 130 R CB -1.282 28.982 30.300 -0.060 0.000 1.614 130 R HN 0.559 nan 8.270 nan 0.000 0.546 131 R N 0.928 121.410 120.500 -0.031 0.000 2.335 131 R HA 0.622 4.962 4.340 0.000 0.000 0.302 131 R C -0.709 175.591 176.300 0.000 0.000 1.147 131 R CA -0.574 55.523 56.100 -0.005 0.000 1.111 131 R CB 0.798 31.125 30.300 0.044 0.000 1.122 131 R HN 0.313 nan 8.270 nan 0.000 0.557 132 L N 1.023 122.227 121.223 -0.032 0.000 3.729 132 L HA 0.100 4.440 4.340 0.000 0.000 0.263 132 L C 0.074 176.897 176.870 -0.078 0.000 0.992 132 L CA -0.008 54.804 54.840 -0.046 0.000 1.118 132 L CB 2.255 44.291 42.059 -0.038 0.000 1.885 132 L HN 0.733 nan 8.230 nan 0.000 0.531 133 T N -1.056 113.441 114.554 -0.096 0.000 3.444 133 T HA 0.306 4.656 4.350 0.000 0.000 0.171 133 T C 1.604 176.206 174.700 -0.164 0.000 0.918 133 T CA 0.463 62.483 62.100 -0.133 0.000 0.974 133 T CB -0.135 68.645 68.868 -0.146 0.000 1.239 133 T HN 0.303 nan 8.240 nan 0.000 0.300 134 I N 2.051 122.516 120.570 -0.175 0.000 2.147 134 I HA -0.308 3.862 4.170 0.000 0.000 0.245 134 I C 3.033 179.057 176.117 -0.154 0.000 1.059 134 I CA 2.365 63.549 61.300 -0.193 0.000 1.320 134 I CB -0.415 37.502 38.000 -0.138 0.000 1.021 134 I HN 0.328 nan 8.210 nan 0.000 0.415 135 R N 0.665 121.094 120.500 -0.118 0.000 2.062 135 R HA -0.162 4.178 4.340 0.000 0.000 0.229 135 R C 1.923 178.158 176.300 -0.108 0.000 1.128 135 R CA 1.748 57.785 56.100 -0.105 0.000 0.960 135 R CB -0.168 30.081 30.300 -0.085 0.000 0.855 135 R HN 0.211 nan 8.270 nan 0.000 0.432 136 D N 0.508 120.847 120.400 -0.101 0.000 2.309 136 D HA -0.097 4.543 4.640 0.000 0.000 0.212 136 D C 1.756 177.998 176.300 -0.096 0.000 0.968 136 D CA 0.707 54.653 54.000 -0.091 0.000 0.882 136 D CB 0.122 40.874 40.800 -0.080 0.000 0.918 136 D HN 0.295 nan 8.370 nan 0.000 0.503 137 L N -0.422 120.728 121.223 -0.122 0.000 2.162 137 L HA 0.049 4.389 4.340 0.000 0.000 0.205 137 L C 1.058 177.893 176.870 -0.058 0.000 1.086 137 L CA 0.252 55.025 54.840 -0.111 0.000 0.778 137 L CB -0.131 41.779 42.059 -0.248 0.000 0.928 137 L HN -0.053 nan 8.230 nan 0.000 0.446 138 L N 0.018 121.187 121.223 -0.090 0.000 2.453 138 L HA 0.306 4.646 4.340 0.000 0.000 0.261 138 L C 0.592 177.368 176.870 -0.157 0.000 1.179 138 L CA -0.601 54.175 54.840 -0.107 0.000 0.813 138 L CB 0.448 42.419 42.059 -0.148 0.000 1.110 138 L HN -0.007 nan 8.230 nan 0.000 0.466 139 A N 1.917 124.607 122.820 -0.216 0.000 2.401 139 A HA 0.352 4.672 4.320 0.000 0.000 0.259 139 A C -0.350 177.039 177.584 -0.326 0.000 1.103 139 A CA -0.236 51.653 52.037 -0.247 0.000 0.789 139 A CB 0.229 19.055 19.000 -0.291 0.000 1.035 139 A HN 0.747 nan 8.150 nan 0.000 0.491 140 Q N 0.879 120.520 119.800 -0.264 0.000 2.316 140 Q HA 0.570 4.910 4.340 0.000 0.000 0.264 140 Q C 0.287 176.125 176.000 -0.271 0.000 0.987 140 Q CA -0.365 55.267 55.803 -0.285 0.000 0.852 140 Q CB 2.251 30.881 28.738 -0.180 0.000 1.287 140 Q HN 0.908 nan 8.270 nan 0.000 0.448 141 G N 1.382 109.970 108.800 -0.353 0.000 3.211 141 G HA2 0.763 4.723 3.960 0.000 0.000 0.262 141 G HA3 0.763 4.723 3.960 0.000 0.000 0.262 141 G C -1.351 173.525 174.900 -0.041 0.000 1.352 141 G CA -0.569 44.420 45.100 -0.185 0.000 1.004 141 G HN 0.465 nan 8.290 nan 0.000 0.559 142 R N -1.081 119.477 120.500 0.096 0.000 2.536 142 R HA 0.537 4.877 4.340 0.000 0.000 0.269 142 R C -1.550 174.832 176.300 0.136 0.000 1.113 142 R CA -0.389 55.772 56.100 0.102 0.000 0.948 142 R CB 2.050 32.376 30.300 0.043 0.000 1.237 142 R HN 0.765 nan 8.270 nan 0.000 0.441 143 T N -0.093 114.535 114.554 0.123 0.000 2.831 143 T HA 0.460 4.810 4.350 0.000 0.000 0.287 143 T C -0.531 174.196 174.700 0.044 0.000 1.070 143 T CA -0.246 61.901 62.100 0.077 0.000 1.010 143 T CB 1.386 70.283 68.868 0.048 0.000 1.264 143 T HN 0.582 nan 8.240 nan 0.000 0.532 144 S N 0.604 116.318 115.700 0.024 0.000 2.901 144 S HA 0.516 4.986 4.470 0.000 0.000 0.248 144 S C -0.220 174.384 174.600 0.007 0.000 1.021 144 S CA -0.555 57.655 58.200 0.016 0.000 1.090 144 S CB 0.114 63.323 63.200 0.015 0.000 1.039 144 S HN 0.557 nan 8.310 nan 0.000 0.514 145 S N 1.829 117.530 115.700 0.002 0.000 2.627 145 S HA 0.493 4.963 4.470 0.000 0.000 0.283 145 S C 0.107 174.702 174.600 -0.007 0.000 1.127 145 S CA -0.640 57.556 58.200 -0.007 0.000 0.863 145 S CB 1.054 64.243 63.200 -0.019 0.000 1.121 145 S HN 0.479 nan 8.310 nan 0.000 0.479 146 N N 1.487 120.183 118.700 -0.007 0.000 2.314 146 N HA 0.328 5.068 4.740 0.000 0.000 0.200 146 N C -0.143 175.363 175.510 -0.007 0.000 1.135 146 N CA 0.098 53.147 53.050 -0.002 0.000 0.835 146 N CB 0.350 38.838 38.487 0.002 0.000 0.989 146 N HN 0.642 nan 8.380 nan 0.000 0.478 147 A N 0.089 122.895 122.820 -0.023 0.000 2.586 147 A HA 0.657 4.977 4.320 0.000 0.000 0.291 147 A C -1.976 175.569 177.584 -0.065 0.000 1.062 147 A CA -0.833 51.187 52.037 -0.030 0.000 0.666 147 A CB 0.712 19.705 19.000 -0.012 0.000 1.281 147 A HN 0.125 nan 8.150 nan 0.000 0.421 148 L N 0.850 122.031 121.223 -0.071 0.000 2.482 148 L HA 0.471 4.811 4.340 0.000 0.000 0.269 148 L C -0.693 176.196 176.870 0.033 0.000 0.967 148 L CA -0.293 54.485 54.840 -0.103 0.000 0.851 148 L CB 2.136 43.984 42.059 -0.351 0.000 1.242 148 L HN 0.786 nan 8.230 nan 0.000 0.404 149 E N 3.253 123.466 120.200 0.022 0.000 2.055 149 E HA 0.293 4.643 4.350 0.000 0.000 0.274 149 E C -0.874 175.750 176.600 0.040 0.000 0.949 149 E CA -0.308 56.102 56.400 0.017 0.000 0.775 149 E CB 1.114 30.790 29.700 -0.039 0.000 1.097 149 E HN 0.534 nan 8.360 nan 0.000 0.404 150 Y N 1.414 121.631 120.300 -0.139 0.000 2.812 150 Y HA 0.650 5.200 4.550 0.000 0.000 0.212 150 Y C 0.179 175.974 175.900 -0.176 0.000 0.996 150 Y CA -0.825 57.154 58.100 -0.201 0.000 1.504 150 Y CB 0.424 38.667 38.460 -0.361 0.000 1.086 150 Y HN 0.051 nan 8.280 nan 0.000 0.537 151 V N -0.353 119.195 119.914 -0.611 0.000 2.874 151 V HA 0.351 4.471 4.120 0.000 0.000 0.269 151 V C -0.907 175.043 176.094 -0.240 0.000 1.359 151 V CA -1.147 60.899 62.300 -0.424 0.000 0.927 151 V CB 0.434 32.152 31.823 -0.174 0.000 1.101 151 V HN 0.939 nan 8.190 nan 0.000 0.469 152 R N 1.914 122.237 120.500 -0.295 0.000 2.577 152 R HA 0.617 4.957 4.340 0.000 0.000 0.269 152 R C -0.120 176.252 176.300 0.119 0.000 1.084 152 R CA -0.483 55.660 56.100 0.071 0.000 1.163 152 R CB 1.666 32.028 30.300 0.104 0.000 1.100 152 R HN 0.836 nan 8.270 nan 0.000 0.547 153 E N 0.933 121.195 120.200 0.103 0.000 2.129 153 E HA -0.044 4.306 4.350 0.000 0.000 0.283 153 E C -0.000 176.548 176.600 -0.086 0.000 1.080 153 E CA -0.213 56.129 56.400 -0.096 0.000 0.867 153 E CB 1.129 30.766 29.700 -0.105 0.000 1.056 153 E HN 0.710 nan 8.360 nan 0.000 0.404 154 E N 3.487 123.606 120.200 -0.134 0.000 2.011 154 E HA -0.022 4.328 4.350 0.000 0.000 0.191 154 E C -0.371 176.194 176.600 -0.057 0.000 0.980 154 E CA 1.004 57.360 56.400 -0.073 0.000 0.814 154 E CB 0.396 30.057 29.700 -0.065 0.000 0.775 154 E HN 0.307 nan 8.360 nan 0.000 0.454 155 V N 1.475 121.342 119.914 -0.078 0.000 2.525 155 V HA 0.291 4.411 4.120 0.000 0.000 0.299 155 V C -1.110 175.011 176.094 0.045 0.000 1.034 155 V CA -0.674 61.616 62.300 -0.016 0.000 0.863 155 V CB 1.448 33.260 31.823 -0.018 0.000 0.999 155 V HN 0.276 nan 8.190 nan 0.000 0.423 156 F N 3.567 123.456 119.950 -0.102 0.000 2.332 156 F HA 0.438 4.965 4.527 0.000 0.000 0.368 156 F C 0.455 176.221 175.800 -0.056 0.000 1.110 156 F CA -0.402 57.547 58.000 -0.085 0.000 1.087 156 F CB 1.120 40.092 39.000 -0.047 0.000 1.235 156 F HN 0.470 nan 8.300 nan 0.000 0.470 157 T N 4.920 119.470 114.554 -0.006 0.000 3.162 157 T HA 0.046 4.396 4.350 0.000 0.000 0.316 157 T C -0.203 174.274 174.700 -0.371 0.000 1.182 157 T CA -0.317 61.673 62.100 -0.183 0.000 1.015 157 T CB -0.460 68.375 68.868 -0.056 0.000 1.089 157 T HN 0.510 nan 8.240 nan 0.000 0.646 158 N N 4.104 122.394 118.700 -0.683 0.000 2.430 158 N HA 0.169 4.909 4.740 0.000 0.000 0.265 158 N C -0.252 175.091 175.510 -0.278 0.000 1.100 158 N CA -0.053 52.626 53.050 -0.619 0.000 0.961 158 N CB 0.371 38.400 38.487 -0.765 0.000 1.075 158 N HN 0.316 nan 8.380 nan 0.000 0.478 172 S N 2.911 118.636 115.700 0.041 0.000 2.651 172 S HA 0.634 5.104 4.470 0.000 0.000 0.291 172 S C -0.750 173.912 174.600 0.105 0.000 1.141 172 S CA -0.888 57.354 58.200 0.070 0.000 1.027 172 S CB 1.699 64.970 63.200 0.118 0.000 1.043 172 S HN 0.520 nan 8.310 nan 0.000 0.530 173 D N 0.271 120.753 120.400 0.137 0.000 2.661 173 D HA 0.541 5.181 4.640 0.000 0.000 0.228 173 D C -1.427 174.979 176.300 0.175 0.000 1.183 173 D CA -0.456 53.618 54.000 0.124 0.000 0.844 173 D CB 1.702 42.543 40.800 0.068 0.000 1.555 173 D HN 0.464 nan 8.370 nan 0.000 0.453 174 I N 1.419 122.033 120.570 0.074 0.000 2.466 174 I HA 0.252 4.422 4.170 0.000 0.000 0.289 174 I C -0.008 175.976 176.117 -0.221 0.000 1.026 174 I CA -0.543 60.703 61.300 -0.090 0.000 1.078 174 I CB 2.265 40.123 38.000 -0.237 0.000 1.249 174 I HN 0.036 nan 8.210 nan 0.000 0.429 175 T N 5.530 119.896 114.554 -0.312 0.000 2.867 175 T HA 0.665 5.015 4.350 0.000 0.000 0.282 175 T C -0.679 173.705 174.700 -0.526 0.000 1.000 175 T CA -0.161 61.788 62.100 -0.252 0.000 1.042 175 T CB 0.860 69.665 68.868 -0.106 0.000 0.973 175 T HN 0.173 nan 8.240 nan 0.000 0.465 176 F N 0.830 120.769 119.950 -0.019 0.000 2.603 176 F HA 0.655 5.182 4.527 0.000 0.000 0.317 176 F C 0.183 175.946 175.800 -0.061 0.000 1.066 176 F CA -0.865 57.108 58.000 -0.045 0.000 0.941 176 F CB 2.284 41.251 39.000 -0.054 0.000 1.291 176 F HN 0.548 nan 8.300 nan 0.000 0.472 177 S N 0.354 116.120 115.700 0.109 0.000 2.543 177 S HA 0.361 4.831 4.470 0.000 0.000 0.271 177 S C -1.217 173.330 174.600 -0.089 0.000 1.148 177 S CA -1.243 56.956 58.200 -0.001 0.000 0.914 177 S CB 1.722 64.907 63.200 -0.026 0.000 1.096 177 S HN 0.678 nan 8.310 nan 0.000 0.471 178 K N 2.270 122.609 120.400 -0.102 0.000 2.419 178 K HA 0.078 4.398 4.320 0.000 0.000 0.282 178 K C -0.618 175.852 176.600 -0.216 0.000 1.056 178 K CA 0.302 56.489 56.287 -0.168 0.000 1.035 178 K CB 0.234 32.667 32.500 -0.111 0.000 0.921 178 K HN 0.515 nan 8.250 nan 0.000 0.472 179 Q N 2.705 122.265 119.800 -0.400 0.000 2.342 179 Q HA 0.250 4.590 4.340 0.000 0.000 0.267 179 Q C -0.817 175.013 176.000 -0.283 0.000 1.038 179 Q CA -0.597 54.980 55.803 -0.377 0.000 0.832 179 Q CB 2.242 30.675 28.738 -0.507 0.000 1.323 179 Q HN 0.601 nan 8.270 nan 0.000 0.448 180 T N 1.102 115.607 114.554 -0.082 0.000 2.767 180 T HA 0.559 4.909 4.350 0.000 0.000 0.288 180 T C -0.216 174.556 174.700 0.120 0.000 0.963 180 T CA -0.539 61.572 62.100 0.017 0.000 1.019 180 T CB 0.916 69.785 68.868 0.003 0.000 0.923 180 T HN 0.536 nan 8.240 nan 0.000 0.468 181 A N 4.494 127.415 122.820 0.168 0.000 2.690 181 A HA 0.418 4.738 4.320 0.000 0.000 0.342 181 A C 0.361 177.986 177.584 0.069 0.000 1.410 181 A CA -0.969 51.169 52.037 0.169 0.000 0.958 181 A CB -0.164 18.937 19.000 0.168 0.000 1.153 181 A HN 0.755 nan 8.150 nan 0.000 0.497 182 N N 0.777 119.519 118.700 0.070 0.000 2.454 182 N HA 0.093 4.833 4.740 0.000 0.000 0.254 182 N C -0.220 175.318 175.510 0.048 0.000 1.228 182 N CA 0.180 53.257 53.050 0.045 0.000 0.900 182 N CB 1.216 39.729 38.487 0.044 0.000 1.089 182 N HN 0.252 nan 8.380 nan 0.000 0.449 183 V N 3.665 123.598 119.914 0.032 0.000 2.339 183 V HA 0.089 4.209 4.120 0.000 0.000 0.261 183 V C 0.596 176.712 176.094 0.038 0.000 1.058 183 V CA -0.402 61.921 62.300 0.039 0.000 0.897 183 V CB 0.005 31.844 31.823 0.027 0.000 1.052 183 V HN 0.401 nan 8.190 nan 0.000 0.480 184 K N 2.592 123.020 120.400 0.046 0.000 2.090 184 K HA 0.534 4.854 4.320 0.000 0.000 0.249 184 K C 0.070 176.691 176.600 0.036 0.000 0.995 184 K CA -0.456 55.854 56.287 0.039 0.000 0.914 184 K CB 1.392 33.919 32.500 0.044 0.000 1.057 184 K HN 0.471 nan 8.250 nan 0.000 0.462 185 T N 2.320 116.892 114.554 0.030 0.000 2.821 185 T HA 0.346 4.696 4.350 0.000 0.000 0.307 185 T C 0.334 175.053 174.700 0.032 0.000 1.034 185 T CA -0.647 61.470 62.100 0.028 0.000 0.953 185 T CB 0.277 69.157 68.868 0.020 0.000 0.968 185 T HN 0.187 nan 8.240 nan 0.000 0.462 186 I N 3.012 123.603 120.570 0.036 0.000 2.581 186 I HA 0.691 4.861 4.170 0.000 0.000 0.288 186 I C 0.589 176.741 176.117 0.057 0.000 1.047 186 I CA -0.594 60.733 61.300 0.044 0.000 1.374 186 I CB 0.823 38.845 38.000 0.036 0.000 1.423 186 I HN 0.683 nan 8.210 nan 0.000 0.549 187 A N 4.807 127.678 122.820 0.085 0.000 2.587 187 A HA 0.727 5.047 4.320 0.000 0.000 0.293 187 A C -1.564 176.157 177.584 0.228 0.000 1.087 187 A CA -0.404 51.706 52.037 0.121 0.000 0.692 187 A CB 1.742 20.791 19.000 0.082 0.000 1.291 187 A HN 0.812 nan 8.150 nan 0.000 0.407 188 H N 0.868 120.016 119.070 0.129 0.000 3.026 188 H HA 0.594 5.150 4.556 0.000 0.000 0.352 188 H C -1.605 173.869 175.328 0.242 0.000 1.090 188 H CA -0.532 55.621 56.048 0.175 0.000 1.268 188 H CB 0.880 30.672 29.762 0.051 0.000 1.816 188 H HN 0.873 nan 8.280 nan 0.000 0.518 189 W N 4.976 125.996 121.300 -0.467 0.000 2.689 189 W HA 0.750 5.410 4.660 0.000 0.000 0.340 189 W C -1.794 174.505 176.519 -0.367 0.000 1.060 189 W CA -1.140 56.018 57.345 -0.311 0.000 1.218 189 W CB -0.119 29.240 29.460 -0.168 0.000 1.410 189 W HN 0.393 nan 8.180 nan 0.000 0.528 190 V N 2.187 122.022 119.914 -0.133 0.000 3.040 190 V HA 0.347 4.467 4.120 0.000 0.000 0.312 190 V C -0.081 175.979 176.094 -0.056 0.000 1.115 190 V CA -1.028 61.152 62.300 -0.199 0.000 0.998 190 V CB 1.995 33.749 31.823 -0.116 0.000 1.042 190 V HN 0.604 nan 8.190 nan 0.000 0.433 191 Q N 1.046 120.800 119.800 -0.078 0.000 2.205 191 Q HA 0.853 5.193 4.340 0.000 0.000 0.249 191 Q C -0.388 175.622 176.000 0.016 0.000 0.948 191 Q CA -0.471 55.333 55.803 0.001 0.000 0.895 191 Q CB 2.227 30.956 28.738 -0.014 0.000 1.249 191 Q HN 0.967 nan 8.270 nan 0.000 0.458 192 A N 0.686 123.531 122.820 0.042 0.000 2.515 192 A HA 0.583 4.903 4.320 0.000 0.000 0.299 192 A C -1.095 176.522 177.584 0.056 0.000 1.179 192 A CA -0.591 51.476 52.037 0.050 0.000 0.656 192 A CB 1.323 20.351 19.000 0.047 0.000 1.306 192 A HN 0.534 nan 8.150 nan 0.000 0.459 193 S N -1.282 114.456 115.700 0.062 0.000 2.632 193 S HA 0.421 4.891 4.470 0.000 0.000 0.267 193 S C 1.073 175.707 174.600 0.057 0.000 1.276 193 S CA 0.231 58.465 58.200 0.057 0.000 0.998 193 S CB 0.937 64.172 63.200 0.058 0.000 0.953 193 S HN 0.813 nan 8.310 nan 0.000 0.547 194 R N 1.047 121.579 120.500 0.054 0.000 2.084 194 R HA 0.144 4.484 4.340 0.000 0.000 0.209 194 R C 2.052 178.384 176.300 0.053 0.000 1.173 194 R CA 0.535 56.671 56.100 0.059 0.000 1.053 194 R CB -0.622 29.718 30.300 0.067 0.000 0.948 194 R HN 0.707 nan 8.270 nan 0.000 0.460 195 Q N 0.224 120.051 119.800 0.044 0.000 2.170 195 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 195 Q C 1.722 177.743 176.000 0.036 0.000 0.976 195 Q CA 1.494 57.320 55.803 0.038 0.000 0.858 195 Q CB 0.239 28.994 28.738 0.029 0.000 0.907 195 Q HN 0.194 nan 8.270 nan 0.000 0.433 196 V N -0.034 119.904 119.914 0.039 0.000 3.623 196 V HA -0.049 4.071 4.120 0.000 0.000 0.271 196 V C 1.647 177.769 176.094 0.047 0.000 1.248 196 V CA 0.634 62.958 62.300 0.040 0.000 1.156 196 V CB -0.324 31.524 31.823 0.042 0.000 0.870 196 V HN 0.338 nan 8.190 nan 0.000 0.453 197 M N 1.188 120.817 119.600 0.048 0.000 2.077 197 M HA -0.098 4.382 4.480 0.000 0.000 0.261 197 M C 1.668 177.991 176.300 0.039 0.000 1.070 197 M CA 1.846 57.175 55.300 0.047 0.000 1.125 197 M CB -0.671 31.957 32.600 0.046 0.000 1.339 197 M HN 0.212 nan 8.290 nan 0.000 0.409 198 D N 0.282 120.704 120.400 0.036 0.000 2.218 198 D HA -0.140 4.500 4.640 0.000 0.000 0.204 198 D C 1.407 177.724 176.300 0.028 0.000 0.976 198 D CA 1.098 55.116 54.000 0.030 0.000 0.853 198 D CB -0.315 40.502 40.800 0.029 0.000 0.939 198 D HN 0.411 nan 8.370 nan 0.000 0.481 199 D N 1.007 121.425 120.400 0.029 0.000 2.212 199 D HA -0.118 4.522 4.640 0.000 0.000 0.197 199 D C 0.660 176.976 176.300 0.027 0.000 1.004 199 D CA 1.797 55.813 54.000 0.026 0.000 0.864 199 D CB -0.486 40.330 40.800 0.027 0.000 1.027 199 D HN 0.151 nan 8.370 nan 0.000 0.455 200 A N 0.523 123.363 122.820 0.033 0.000 1.852 200 A HA -0.147 4.173 4.320 0.000 0.000 0.247 200 A C -1.734 175.865 177.584 0.026 0.000 1.259 200 A CA 0.276 52.334 52.037 0.034 0.000 0.749 200 A CB -1.664 17.358 19.000 0.036 0.000 1.176 200 A HN 0.379 nan 8.150 nan 0.000 0.290 201 P HA -0.210 nan 4.420 nan 0.000 0.021 201 P C 0.888 178.204 177.300 0.027 0.000 0.603 201 P CA 1.507 64.620 63.100 0.021 0.000 1.036 201 P CB -0.482 31.229 31.700 0.017 0.000 1.899 202 M N -0.389 119.228 119.600 0.028 0.000 2.777 202 M HA -0.316 4.164 4.480 0.000 0.000 0.140 202 M C 0.302 176.643 176.300 0.068 0.000 0.705 202 M CA 2.413 57.733 55.300 0.034 0.000 0.526 202 M CB -1.888 30.715 32.600 0.006 0.000 1.950 202 M HN 0.310 nan 8.290 nan 0.000 0.280 203 L N 0.616 121.888 121.223 0.081 0.000 2.262 203 L HA 0.155 4.495 4.340 0.000 0.000 0.197 203 L C 2.678 179.637 176.870 0.147 0.000 1.073 203 L CA 2.294 57.217 54.840 0.138 0.000 0.800 203 L CB -0.759 41.366 42.059 0.111 0.000 0.987 203 L HN 0.628 nan 8.230 nan 0.000 0.470 204 Q N -0.636 119.216 119.800 0.087 0.000 2.181 204 Q HA -0.201 4.139 4.340 0.000 0.000 0.205 204 Q C 2.042 178.075 176.000 0.056 0.000 0.980 204 Q CA 2.078 57.917 55.803 0.060 0.000 0.862 204 Q CB -0.028 28.735 28.738 0.041 0.000 0.905 204 Q HN 0.708 nan 8.270 nan 0.000 0.429 205 S N -0.677 115.068 115.700 0.074 0.000 2.423 205 S HA -0.180 4.290 4.470 0.000 0.000 0.231 205 S C 1.704 176.364 174.600 0.100 0.000 1.014 205 S CA 0.913 59.155 58.200 0.070 0.000 0.965 205 S CB -0.559 62.681 63.200 0.065 0.000 0.785 205 S HN 0.622 nan 8.310 nan 0.000 0.495 206 Y N 2.429 122.737 120.300 0.014 0.000 2.206 206 Y HA 0.245 4.795 4.550 0.000 0.000 0.292 206 Y C 1.837 177.751 175.900 0.022 0.000 1.123 206 Y CA 0.509 58.617 58.100 0.014 0.000 1.142 206 Y CB -0.491 37.976 38.460 0.011 0.000 1.006 206 Y HN 0.184 nan 8.280 nan 0.000 0.518 207 I N 0.799 121.224 120.570 -0.242 0.000 2.423 207 I HA -0.314 3.856 4.170 0.000 0.000 0.254 207 I C 1.519 177.524 176.117 -0.188 0.000 1.151 207 I CA 1.383 62.503 61.300 -0.300 0.000 1.421 207 I CB -0.495 37.450 38.000 -0.091 0.000 1.079 207 I HN 0.298 nan 8.210 nan 0.000 0.431 208 N N 1.106 119.746 118.700 -0.100 0.000 2.171 208 N HA -0.118 4.622 4.740 0.000 0.000 0.184 208 N C 1.421 176.902 175.510 -0.049 0.000 1.021 208 N CA 1.027 54.048 53.050 -0.047 0.000 0.854 208 N CB -0.281 38.200 38.487 -0.010 0.000 0.994 208 N HN 0.261 nan 8.380 nan 0.000 0.426 209 N N 0.509 119.169 118.700 -0.066 0.000 2.550 209 N HA -0.020 4.720 4.740 0.000 0.000 0.186 209 N C 1.022 176.506 175.510 -0.044 0.000 1.110 209 N CA 0.364 53.394 53.050 -0.033 0.000 0.912 209 N CB 0.206 38.694 38.487 0.001 0.000 0.968 209 N HN 0.234 nan 8.380 nan 0.000 0.448 210 R N 0.148 120.572 120.500 -0.128 0.000 2.128 210 R HA 0.223 4.563 4.340 0.000 0.000 0.211 210 R C 1.946 178.256 176.300 0.016 0.000 1.067 210 R CA 0.216 56.264 56.100 -0.087 0.000 1.010 210 R CB -0.338 29.810 30.300 -0.254 0.000 0.922 210 R HN 0.226 nan 8.270 nan 0.000 0.457 211 L N 0.206 121.429 121.223 -0.001 0.000 2.446 211 L HA 0.082 4.422 4.340 0.000 0.000 0.219 211 L C 2.208 179.108 176.870 0.051 0.000 1.116 211 L CA 0.312 55.176 54.840 0.039 0.000 0.844 211 L CB -0.180 41.894 42.059 0.025 0.000 0.970 211 L HN -0.014 nan 8.230 nan 0.000 0.457 212 M N -1.347 118.285 119.600 0.053 0.000 2.254 212 M HA -0.171 4.309 4.480 0.000 0.000 0.265 212 M C 2.144 178.505 176.300 0.103 0.000 1.066 212 M CA 1.738 57.076 55.300 0.062 0.000 1.123 212 M CB -0.676 31.957 32.600 0.055 0.000 1.388 212 M HN 0.252 nan 8.290 nan 0.000 0.425 213 Y N 0.243 120.534 120.300 -0.015 0.000 2.479 213 Y HA 0.267 4.817 4.550 0.000 0.000 0.283 213 Y C 2.174 178.061 175.900 -0.020 0.000 1.109 213 Y CA 1.028 59.117 58.100 -0.019 0.000 1.239 213 Y CB -0.450 37.998 38.460 -0.019 0.000 1.108 213 Y HN 0.162 nan 8.280 nan 0.000 0.548 214 G N 0.382 109.162 108.800 -0.032 0.000 2.471 214 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 214 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 214 G C 1.441 176.269 174.900 -0.120 0.000 1.125 214 G CA 0.965 46.022 45.100 -0.071 0.000 0.775 214 G HN 0.411 nan 8.290 nan 0.000 0.548 215 L N 0.940 122.132 121.223 -0.053 0.000 2.179 215 L HA 0.365 4.705 4.340 0.000 0.000 0.208 215 L C 2.782 179.577 176.870 -0.124 0.000 1.096 215 L CA 1.657 56.475 54.840 -0.037 0.000 0.779 215 L CB -0.319 41.748 42.059 0.012 0.000 0.922 215 L HN 0.168 nan 8.230 nan 0.000 0.443 216 A N -1.172 121.537 122.820 -0.184 0.000 2.123 216 A HA -0.012 4.308 4.320 0.000 0.000 0.214 216 A C 2.210 179.613 177.584 -0.301 0.000 1.152 216 A CA 0.989 52.903 52.037 -0.206 0.000 0.728 216 A CB -0.581 18.320 19.000 -0.165 0.000 0.814 216 A HN 0.477 nan 8.150 nan 0.000 0.464 217 L N -0.964 120.004 121.223 -0.425 0.000 2.023 217 L HA -0.041 4.299 4.340 0.000 0.000 0.205 217 L C 2.283 178.973 176.870 -0.299 0.000 1.073 217 L CA 1.468 56.059 54.840 -0.416 0.000 0.745 217 L CB -0.169 41.596 42.059 -0.490 0.000 0.900 217 L HN 0.257 nan 8.230 nan 0.000 0.435 218 K N -0.570 119.632 120.400 -0.329 0.000 2.459 218 K HA -0.142 4.178 4.320 0.000 0.000 0.193 218 K C 1.736 178.264 176.600 -0.121 0.000 1.030 218 K CA 0.323 56.481 56.287 -0.215 0.000 1.026 218 K CB 0.246 32.615 32.500 -0.219 0.000 0.809 218 K HN 0.365 nan 8.250 nan 0.000 0.504 219 E N 1.458 121.581 120.200 -0.127 0.000 2.047 219 E HA -0.204 4.146 4.350 0.000 0.000 0.191 219 E C 1.148 177.707 176.600 -0.069 0.000 0.987 219 E CA 1.255 57.607 56.400 -0.079 0.000 0.799 219 E CB 0.205 29.854 29.700 -0.085 0.000 0.752 219 E HN 0.300 nan 8.360 nan 0.000 0.449 220 E N -0.483 119.662 120.200 -0.091 0.000 2.208 220 E HA -0.090 4.260 4.350 0.000 0.000 0.193 220 E C 1.946 178.514 176.600 -0.054 0.000 0.988 220 E CA 0.599 56.954 56.400 -0.075 0.000 0.828 220 E CB -0.035 29.612 29.700 -0.089 0.000 0.763 220 E HN 0.404 nan 8.360 nan 0.000 0.478 221 G N 0.962 109.725 108.800 -0.061 0.000 2.421 221 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 221 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 221 G C 1.554 176.448 174.900 -0.010 0.000 1.143 221 G CA 0.251 45.329 45.100 -0.038 0.000 0.784 221 G HN 0.075 nan 8.290 nan 0.000 0.541 222 Q N -0.248 119.548 119.800 -0.006 0.000 2.354 222 Q HA 0.229 4.569 4.340 0.000 0.000 0.203 222 Q C 2.522 178.545 176.000 0.038 0.000 0.933 222 Q CA 0.332 56.146 55.803 0.019 0.000 0.901 222 Q CB 0.137 28.888 28.738 0.022 0.000 1.007 222 Q HN 0.492 nan 8.270 nan 0.000 0.495 223 L N -0.344 120.893 121.223 0.023 0.000 2.375 223 L HA 0.043 4.383 4.340 0.000 0.000 0.215 223 L C 2.004 178.909 176.870 0.058 0.000 1.108 223 L CA 0.303 55.168 54.840 0.042 0.000 0.830 223 L CB 0.011 42.070 42.059 -0.001 0.000 0.959 223 L HN 0.156 nan 8.230 nan 0.000 0.457 224 L N -0.406 120.836 121.223 0.031 0.000 2.356 224 L HA 0.183 4.523 4.340 0.000 0.000 0.193 224 L C 0.820 177.714 176.870 0.040 0.000 1.087 224 L CA 1.100 55.961 54.840 0.034 0.000 0.817 224 L CB -0.035 42.025 42.059 0.002 0.000 1.035 224 L HN 0.267 nan 8.230 nan 0.000 0.482 225 N N 1.289 120.005 118.700 0.026 0.000 2.451 225 N HA 0.107 4.847 4.740 0.000 0.000 0.264 225 N C 0.303 175.829 175.510 0.026 0.000 1.167 225 N CA 0.087 53.152 53.050 0.024 0.000 0.898 225 N CB 0.263 38.761 38.487 0.017 0.000 1.176 225 N HN 0.251 nan 8.380 nan 0.000 0.507 226 G N 0.769 109.591 108.800 0.036 0.000 2.305 226 G HA2 -0.128 3.832 3.960 0.000 0.000 0.281 226 G HA3 -0.128 3.832 3.960 0.000 0.000 0.281 226 G C 1.083 175.998 174.900 0.026 0.000 1.085 226 G CA -0.202 44.921 45.100 0.039 0.000 1.211 226 G HN 0.167 nan 8.290 nan 0.000 0.421 227 D N 3.035 123.450 120.400 0.025 0.000 2.127 227 D HA -0.170 4.470 4.640 0.000 0.000 0.190 227 D C 2.203 178.512 176.300 0.015 0.000 1.000 227 D CA 2.486 56.498 54.000 0.019 0.000 0.839 227 D CB -0.163 40.651 40.800 0.023 0.000 0.955 227 D HN 0.817 nan 8.370 nan 0.000 0.446 228 G N -1.469 107.343 108.800 0.021 0.000 2.238 228 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 228 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 228 G C 0.495 175.407 174.900 0.020 0.000 0.996 228 G CA 0.547 45.658 45.100 0.019 0.000 0.632 228 G HN 0.462 nan 8.290 nan 0.000 0.503 229 T N 1.995 116.561 114.554 0.020 0.000 2.829 229 T HA 0.442 4.792 4.350 0.000 0.000 0.293 229 T C 1.834 176.547 174.700 0.021 0.000 0.970 229 T CA 1.422 63.533 62.100 0.019 0.000 1.168 229 T CB 0.563 69.442 68.868 0.019 0.000 0.911 229 T HN 1.810 nan 8.240 nan 0.000 0.535 230 G N 4.702 113.513 108.800 0.018 0.000 2.723 230 G HA2 -0.390 3.570 3.960 0.000 0.000 0.356 230 G HA3 -0.390 3.570 3.960 0.000 0.000 0.356 230 G C 1.012 175.925 174.900 0.022 0.000 1.164 230 G CA 0.915 46.026 45.100 0.018 0.000 0.939 230 G HN 0.729 nan 8.290 nan 0.000 0.570 231 D N 1.763 122.176 120.400 0.023 0.000 2.289 231 D HA 0.024 4.664 4.640 0.000 0.000 0.207 231 D C 1.259 177.579 176.300 0.033 0.000 0.966 231 D CA 0.101 54.117 54.000 0.026 0.000 0.868 231 D CB -0.199 40.614 40.800 0.022 0.000 0.943 231 D HN 0.323 nan 8.370 nan 0.000 0.514 232 N N 1.094 119.815 118.700 0.034 0.000 2.273 232 N HA 0.006 4.746 4.740 0.000 0.000 0.227 232 N C 0.509 176.049 175.510 0.048 0.000 1.292 232 N CA 0.223 53.297 53.050 0.040 0.000 0.875 232 N CB 1.005 39.514 38.487 0.037 0.000 1.105 232 N HN 0.093 nan 8.380 nan 0.000 0.434 233 L N 0.426 121.683 121.223 0.057 0.000 2.468 233 L HA 0.206 4.546 4.340 0.000 0.000 0.254 233 L C 0.878 177.795 176.870 0.078 0.000 1.171 233 L CA -0.351 54.536 54.840 0.078 0.000 0.809 233 L CB 0.564 42.675 42.059 0.086 0.000 1.155 233 L HN 0.513 nan 8.230 nan 0.000 0.473 234 E N 0.087 120.351 120.200 0.107 0.000 2.113 234 E HA 0.398 4.748 4.350 0.000 0.000 0.273 234 E C -0.488 176.177 176.600 0.109 0.000 0.924 234 E CA -0.479 55.954 56.400 0.056 0.000 0.764 234 E CB 1.369 31.075 29.700 0.010 0.000 1.104 234 E HN 0.656 nan 8.360 nan 0.000 0.406 235 G N 3.467 112.307 108.800 0.066 0.000 2.437 235 G HA2 0.218 4.178 3.960 0.000 0.000 0.319 235 G HA3 0.218 4.178 3.960 0.000 0.000 0.319 235 G C 0.996 175.957 174.900 0.102 0.000 1.158 235 G CA -0.595 44.587 45.100 0.137 0.000 0.899 235 G HN 0.679 nan 8.290 nan 0.000 0.502 236 L N 0.505 121.888 121.223 0.267 0.000 2.064 236 L HA -0.324 4.016 4.340 0.000 0.000 0.234 236 L C 2.584 179.518 176.870 0.107 0.000 1.103 236 L CA 1.785 56.781 54.840 0.260 0.000 0.824 236 L CB -0.431 41.797 42.059 0.281 0.000 0.919 236 L HN 0.495 nan 8.230 nan 0.000 0.447 237 N N -0.219 118.530 118.700 0.082 0.000 2.417 237 N HA -0.207 4.533 4.740 0.000 0.000 0.187 237 N C 1.736 177.245 175.510 -0.002 0.000 1.027 237 N CA 1.400 54.472 53.050 0.036 0.000 0.891 237 N CB -0.144 38.361 38.487 0.030 0.000 0.956 237 N HN 0.372 nan 8.380 nan 0.000 0.442 238 K N 0.565 120.951 120.400 -0.024 0.000 2.141 238 K HA 0.116 4.436 4.320 0.000 0.000 0.202 238 K C 1.783 178.337 176.600 -0.077 0.000 1.045 238 K CA 0.451 56.710 56.287 -0.047 0.000 0.971 238 K CB -0.243 32.226 32.500 -0.051 0.000 0.795 238 K HN -0.188 nan 8.250 nan 0.000 0.459 239 V N 2.105 121.928 119.914 -0.151 0.000 2.407 239 V HA -0.072 4.048 4.120 0.000 0.000 0.248 239 V C 1.310 177.364 176.094 -0.067 0.000 1.055 239 V CA 1.120 63.317 62.300 -0.172 0.000 1.049 239 V CB -1.149 30.436 31.823 -0.397 0.000 0.662 239 V HN 0.462 nan 8.190 nan 0.000 0.455 240 A N 0.523 123.323 122.820 -0.035 0.000 2.583 240 A HA 0.186 4.506 4.320 0.000 0.000 0.231 240 A C 0.686 178.262 177.584 -0.015 0.000 1.065 240 A CA 0.606 52.637 52.037 -0.011 0.000 0.760 240 A CB -0.279 18.721 19.000 0.000 0.000 1.001 240 A HN 0.447 nan 8.150 nan 0.000 0.509 241 T N 1.719 116.269 114.554 -0.008 0.000 2.856 241 T HA 0.531 4.881 4.350 0.000 0.000 0.292 241 T C 0.635 175.334 174.700 -0.001 0.000 0.980 241 T CA 0.290 62.387 62.100 -0.006 0.000 1.091 241 T CB 1.225 70.092 68.868 -0.002 0.000 0.936 241 T HN 1.148 nan 8.240 nan 0.000 0.503 242 A N 2.564 125.383 122.820 -0.002 0.000 2.466 242 A HA 0.324 4.644 4.320 0.000 0.000 0.238 242 A C -0.170 177.444 177.584 0.051 0.000 1.074 242 A CA -0.360 51.684 52.037 0.013 0.000 0.774 242 A CB -0.237 18.767 19.000 0.006 0.000 1.015 242 A HN 0.817 nan 8.150 nan 0.000 0.498 243 Y N 1.201 121.466 120.300 -0.058 0.000 2.411 243 Y HA 0.180 4.730 4.550 0.000 0.000 0.333 243 Y C 0.431 176.338 175.900 0.013 0.000 1.186 243 Y CA -0.140 57.956 58.100 -0.008 0.000 1.381 243 Y CB 0.618 39.083 38.460 0.009 0.000 1.273 243 Y HN 0.681 nan 8.280 nan 0.000 0.546 244 D N 4.221 124.211 120.400 -0.684 0.000 2.393 244 D HA 0.054 4.694 4.640 0.000 0.000 0.232 244 D C 0.593 176.489 176.300 -0.673 0.000 1.192 244 D CA 0.159 53.841 54.000 -0.530 0.000 0.882 244 D CB 0.949 41.535 40.800 -0.358 0.000 1.038 244 D HN 0.824 nan 8.370 nan 0.000 0.499 245 T N 1.221 115.588 114.554 -0.311 0.000 2.918 245 T HA -0.195 4.155 4.350 0.000 0.000 0.271 245 T C 1.879 176.503 174.700 -0.127 0.000 1.104 245 T CA 1.552 63.578 62.100 -0.124 0.000 1.114 245 T CB -0.049 68.815 68.868 -0.006 0.000 0.855 245 T HN 0.498 nan 8.240 nan 0.000 0.518 246 S N 1.180 116.780 115.700 -0.167 0.000 2.515 246 S HA 0.096 4.566 4.470 0.000 0.000 0.231 246 S C 1.864 176.368 174.600 -0.160 0.000 0.987 246 S CA 0.327 58.451 58.200 -0.126 0.000 0.936 246 S CB -0.618 62.520 63.200 -0.104 0.000 0.766 246 S HN 0.507 nan 8.310 nan 0.000 0.528 247 L N 0.831 121.904 121.223 -0.249 0.000 2.341 247 L HA 0.129 4.469 4.340 0.000 0.000 0.214 247 L C 0.294 176.866 176.870 -0.496 0.000 1.115 247 L CA -0.020 54.600 54.840 -0.366 0.000 0.820 247 L CB -0.721 41.107 42.059 -0.386 0.000 0.944 247 L HN 0.246 nan 8.230 nan 0.000 0.452 248 N N 1.582 120.157 118.700 -0.209 0.000 2.458 248 N HA 0.247 4.987 4.740 0.000 0.000 0.258 248 N C -0.121 175.377 175.510 -0.020 0.000 1.219 248 N CA 0.311 53.344 53.050 -0.028 0.000 0.902 248 N CB 1.062 39.614 38.487 0.110 0.000 1.076 248 N HN 0.089 nan 8.380 nan 0.000 0.455 249 A N 1.235 124.094 122.820 0.065 0.000 2.354 249 A HA 0.559 4.879 4.320 0.000 0.000 0.321 249 A C -0.108 177.523 177.584 0.079 0.000 1.125 249 A CA -0.773 51.300 52.037 0.060 0.000 0.799 249 A CB 0.556 19.604 19.000 0.080 0.000 1.293 249 A HN 0.527 nan 8.150 nan 0.000 0.452 250 T N 1.242 115.829 114.554 0.055 0.000 2.822 250 T HA 0.394 4.744 4.350 0.000 0.000 0.288 250 T C 1.036 175.773 174.700 0.063 0.000 0.991 250 T CA 1.347 63.479 62.100 0.053 0.000 1.176 250 T CB -0.289 68.602 68.868 0.038 0.000 0.951 250 T HN 2.208 nan 8.240 nan 0.000 0.526 251 G N 3.239 112.079 108.800 0.067 0.000 2.415 251 G HA2 -0.146 3.814 3.960 0.000 0.000 0.283 251 G HA3 -0.146 3.814 3.960 0.000 0.000 0.283 251 G C -0.613 174.338 174.900 0.084 0.000 1.014 251 G CA -0.631 44.509 45.100 0.067 0.000 1.323 251 G HN 0.781 nan 8.290 nan 0.000 0.502 252 D N 0.178 120.642 120.400 0.107 0.000 2.350 252 D HA 0.647 5.287 4.640 0.000 0.000 0.245 252 D C 1.092 177.460 176.300 0.114 0.000 1.036 252 D CA 0.435 54.511 54.000 0.127 0.000 0.848 252 D CB 1.601 42.519 40.800 0.197 0.000 1.307 252 D HN 0.484 nan 8.370 nan 0.000 0.469 253 T N -1.158 113.457 114.554 0.101 0.000 2.868 253 T HA 0.247 4.597 4.350 0.000 0.000 0.292 253 T C 1.396 176.177 174.700 0.134 0.000 1.028 253 T CA -0.514 61.647 62.100 0.100 0.000 1.059 253 T CB 1.170 70.091 68.868 0.089 0.000 0.991 253 T HN 0.281 nan 8.240 nan 0.000 0.531 254 R N 1.173 121.771 120.500 0.163 0.000 2.117 254 R HA -0.125 4.215 4.340 0.000 0.000 0.243 254 R C 2.751 179.182 176.300 0.217 0.000 1.143 254 R CA 1.347 57.615 56.100 0.279 0.000 0.968 254 R CB -1.136 29.354 30.300 0.317 0.000 0.863 254 R HN 0.828 nan 8.270 nan 0.000 0.444 255 A N 1.891 124.832 122.820 0.201 0.000 1.892 255 A HA -0.241 4.079 4.320 0.000 0.000 0.218 255 A C 1.737 179.456 177.584 0.225 0.000 1.188 255 A CA 1.919 54.116 52.037 0.266 0.000 0.631 255 A CB -0.501 18.670 19.000 0.286 0.000 0.822 255 A HN 0.228 nan 8.150 nan 0.000 0.447 256 D N -0.072 120.401 120.400 0.123 0.000 2.123 256 D HA -0.158 4.482 4.640 0.000 0.000 0.196 256 D C 1.941 178.097 176.300 -0.240 0.000 0.992 256 D CA 1.520 55.492 54.000 -0.047 0.000 0.833 256 D CB -0.301 40.487 40.800 -0.020 0.000 0.954 256 D HN 0.563 nan 8.370 nan 0.000 0.455 257 I N 0.640 121.182 120.570 -0.048 0.000 2.099 257 I HA -0.283 3.887 4.170 0.000 0.000 0.239 257 I C 2.291 178.305 176.117 -0.171 0.000 1.066 257 I CA 0.734 62.006 61.300 -0.047 0.000 1.324 257 I CB -0.266 37.561 38.000 -0.288 0.000 1.037 257 I HN -0.068 nan 8.210 nan 0.000 0.401 258 I N 1.295 121.725 120.570 -0.233 0.000 2.315 258 I HA -0.298 3.872 4.170 0.000 0.000 0.251 258 I C 2.635 178.780 176.117 0.047 0.000 1.125 258 I CA 1.630 62.848 61.300 -0.135 0.000 1.392 258 I CB -0.954 37.085 38.000 0.064 0.000 1.065 258 I HN 0.194 nan 8.210 nan 0.000 0.424 259 A N -0.178 122.665 122.820 0.038 0.000 1.845 259 A HA -0.238 4.082 4.320 0.000 0.000 0.215 259 A C 2.270 179.876 177.584 0.038 0.000 1.195 259 A CA 1.765 53.761 52.037 -0.069 0.000 0.616 259 A CB -1.000 17.896 19.000 -0.175 0.000 0.832 259 A HN 0.445 nan 8.150 nan 0.000 0.443 260 H N 0.006 119.167 119.070 0.151 0.000 2.325 260 H HA -0.199 4.357 4.556 0.000 0.000 0.293 260 H C 2.537 178.083 175.328 0.363 0.000 1.106 260 H CA 1.670 57.876 56.048 0.263 0.000 1.247 260 H CB -0.992 28.971 29.762 0.336 0.000 1.359 260 H HN 0.523 nan 8.280 nan 0.000 0.488 261 A N 1.245 124.358 122.820 0.488 0.000 1.865 261 A HA -0.162 4.158 4.320 0.000 0.000 0.217 261 A C 2.760 180.506 177.584 0.270 0.000 1.191 261 A CA 1.776 54.079 52.037 0.444 0.000 0.623 261 A CB -0.994 18.216 19.000 0.350 0.000 0.826 261 A HN 0.357 nan 8.150 nan 0.000 0.444 262 I N -1.720 118.964 120.570 0.190 0.000 2.315 262 I HA -0.299 3.871 4.170 0.000 0.000 0.251 262 I C 2.468 178.660 176.117 0.126 0.000 1.125 262 I CA 1.878 63.251 61.300 0.121 0.000 1.392 262 I CB -0.438 37.591 38.000 0.049 0.000 1.065 262 I HN 0.594 nan 8.210 nan 0.000 0.424 263 Y N 1.709 122.051 120.300 0.071 0.000 2.153 263 Y HA -0.281 4.269 4.550 0.000 0.000 0.289 263 Y C 2.669 178.613 175.900 0.073 0.000 1.127 263 Y CA 1.781 59.915 58.100 0.056 0.000 1.131 263 Y CB -0.729 37.769 38.460 0.064 0.000 0.995 263 Y HN 0.134 nan 8.280 nan 0.000 0.505 264 Q N -0.210 119.482 119.800 -0.181 0.000 2.325 264 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 264 Q C 1.824 177.699 176.000 -0.208 0.000 0.988 264 Q CA 2.039 57.682 55.803 -0.265 0.000 0.887 264 Q CB -0.204 28.533 28.738 -0.002 0.000 0.915 264 Q HN 0.471 nan 8.270 nan 0.000 0.440 265 V N -0.232 119.618 119.914 -0.107 0.000 2.548 265 V HA -0.179 3.941 4.120 0.000 0.000 0.249 265 V C 2.077 178.147 176.094 -0.039 0.000 1.055 265 V CA 1.934 64.214 62.300 -0.034 0.000 1.065 265 V CB -0.559 31.269 31.823 0.008 0.000 0.681 265 V HN 0.436 nan 8.190 nan 0.000 0.462 266 T N -0.498 113.968 114.554 -0.145 0.000 2.821 266 T HA -0.194 4.156 4.350 0.000 0.000 0.267 266 T C 1.777 176.383 174.700 -0.157 0.000 1.046 266 T CA 1.325 63.355 62.100 -0.116 0.000 1.139 266 T CB -0.212 68.604 68.868 -0.087 0.000 0.871 266 T HN 0.517 nan 8.240 nan 0.000 0.454 267 E N 0.954 120.949 120.200 -0.341 0.000 2.331 267 E HA -0.109 4.241 4.350 0.000 0.000 0.199 267 E C 2.182 178.732 176.600 -0.083 0.000 1.008 267 E CA 1.034 57.286 56.400 -0.247 0.000 0.843 267 E CB -0.012 29.490 29.700 -0.331 0.000 0.761 267 E HN 0.534 nan 8.360 nan 0.000 0.507 268 S N -0.288 115.442 115.700 0.049 0.000 2.524 268 S HA -0.035 4.435 4.470 0.000 0.000 0.216 268 S C 0.528 175.385 174.600 0.428 0.000 0.987 268 S CA 0.533 58.922 58.200 0.315 0.000 0.909 268 S CB 0.341 63.748 63.200 0.345 0.000 0.781 268 S HN 0.198 nan 8.310 nan 0.000 0.521 269 E N -0.996 119.287 120.200 0.139 0.000 2.919 269 E HA -0.088 4.262 4.350 0.000 0.000 0.299 269 E C -1.153 175.170 176.600 -0.462 0.000 0.951 269 E CA 0.428 56.765 56.400 -0.105 0.000 0.952 269 E CB -2.051 27.601 29.700 -0.081 0.000 1.465 269 E HN 0.672 nan 8.360 nan 0.000 0.407 270 F N -0.985 118.984 119.950 0.031 0.000 2.620 270 F HA 0.596 5.123 4.527 0.000 0.000 0.320 270 F C 0.693 176.492 175.800 -0.003 0.000 1.069 270 F CA -0.822 57.184 58.000 0.009 0.000 0.953 270 F CB 1.863 40.862 39.000 -0.002 0.000 1.322 270 F HN -0.218 nan 8.300 nan 0.000 0.479 271 S N 1.086 116.915 115.700 0.215 0.000 2.537 271 S HA 0.642 5.112 4.470 0.000 0.000 0.275 271 S C -0.019 174.635 174.600 0.090 0.000 1.272 271 S CA -0.778 57.492 58.200 0.115 0.000 1.050 271 S CB 1.237 64.492 63.200 0.092 0.000 0.961 271 S HN 0.738 nan 8.310 nan 0.000 0.496 272 A N 1.851 124.708 122.820 0.062 0.000 2.366 272 A HA 0.471 4.791 4.320 0.000 0.000 0.249 272 A C 1.245 178.866 177.584 0.063 0.000 1.084 272 A CA -0.154 51.907 52.037 0.040 0.000 0.794 272 A CB 0.349 19.384 19.000 0.058 0.000 1.034 272 A HN 0.793 nan 8.150 nan 0.000 0.491 273 S N 0.289 116.039 115.700 0.083 0.000 2.641 273 S HA 0.491 4.961 4.470 0.000 0.000 0.239 273 S C 0.703 175.424 174.600 0.202 0.000 1.081 273 S CA 1.028 59.317 58.200 0.150 0.000 0.904 273 S CB 0.004 63.325 63.200 0.202 0.000 0.803 273 S HN 1.935 nan 8.310 nan 0.000 0.510 274 G N 0.278 109.260 108.800 0.304 0.000 2.506 274 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 274 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 274 G C -2.009 173.077 174.900 0.309 0.000 1.425 274 G CA -0.810 44.436 45.100 0.244 0.000 0.788 274 G HN 0.288 nan 8.290 nan 0.000 0.490 275 I N 0.461 121.137 120.570 0.177 0.000 2.406 275 I HA 0.405 4.575 4.170 0.000 0.000 0.290 275 I C -0.447 175.733 176.117 0.104 0.000 0.999 275 I CA -1.063 60.355 61.300 0.197 0.000 1.124 275 I CB 2.277 40.385 38.000 0.181 0.000 1.289 275 I HN 0.123 nan 8.210 nan 0.000 0.441 276 V N 7.549 127.552 119.914 0.148 0.000 2.259 276 V HA 0.374 4.494 4.120 0.000 0.000 0.267 276 V C 0.207 176.397 176.094 0.160 0.000 1.051 276 V CA -0.234 62.105 62.300 0.065 0.000 0.830 276 V CB 0.478 32.292 31.823 -0.016 0.000 1.080 276 V HN 0.514 nan 8.190 nan 0.000 0.467 277 L N 2.729 124.047 121.223 0.158 0.000 2.365 277 L HA 0.588 4.928 4.340 0.000 0.000 0.267 277 L C 0.556 177.534 176.870 0.181 0.000 1.033 277 L CA -0.652 54.333 54.840 0.242 0.000 0.802 277 L CB 1.239 43.478 42.059 0.299 0.000 1.267 277 L HN 0.459 nan 8.230 nan 0.000 0.457 278 N N 0.863 119.677 118.700 0.190 0.000 2.499 278 N HA 0.147 4.887 4.740 0.000 0.000 0.281 278 N C -2.077 173.536 175.510 0.170 0.000 1.098 278 N CA -1.569 51.565 53.050 0.140 0.000 0.979 278 N CB 1.925 40.478 38.487 0.109 0.000 1.121 278 N HN 0.209 nan 8.380 nan 0.000 0.466 279 P HA -0.237 nan 4.420 nan 0.000 0.219 279 P C 1.282 178.699 177.300 0.195 0.000 1.158 279 P CA 1.745 64.984 63.100 0.232 0.000 0.895 279 P CB 0.149 31.953 31.700 0.174 0.000 0.792 280 R N -0.269 120.288 120.500 0.095 0.000 2.070 280 R HA -0.153 4.187 4.340 0.000 0.000 0.233 280 R C 1.815 178.139 176.300 0.039 0.000 1.137 280 R CA 2.034 58.157 56.100 0.039 0.000 0.945 280 R CB -0.856 29.443 30.300 -0.003 0.000 0.845 280 R HN 0.097 nan 8.270 nan 0.000 0.430 281 D N 0.153 120.561 120.400 0.014 0.000 2.116 281 D HA -0.280 4.360 4.640 0.000 0.000 0.193 281 D C 1.601 177.898 176.300 -0.004 0.000 0.998 281 D CA 1.326 55.271 54.000 -0.093 0.000 0.836 281 D CB -0.648 40.053 40.800 -0.164 0.000 0.951 281 D HN 0.494 nan 8.370 nan 0.000 0.449 282 W N 1.358 122.646 121.300 -0.020 0.000 2.342 282 W HA -0.276 4.384 4.660 0.000 0.000 0.297 282 W C 2.178 178.669 176.519 -0.047 0.000 1.213 282 W CA 1.479 58.824 57.345 -0.000 0.000 1.251 282 W CB -0.370 29.145 29.460 0.091 0.000 1.136 282 W HN 0.162 nan 8.180 nan 0.000 0.526 283 H N 0.682 119.559 119.070 -0.322 0.000 2.421 283 H HA -0.119 4.437 4.556 0.000 0.000 0.298 283 H C 2.024 177.095 175.328 -0.428 0.000 1.087 283 H CA 2.298 58.071 56.048 -0.459 0.000 1.330 283 H CB -0.428 29.163 29.762 -0.284 0.000 1.388 283 H HN 0.001 nan 8.280 nan 0.000 0.526 284 N N -0.023 118.491 118.700 -0.310 0.000 2.250 284 N HA -0.052 4.688 4.740 0.000 0.000 0.181 284 N C 1.895 177.197 175.510 -0.347 0.000 1.017 284 N CA 1.072 53.945 53.050 -0.296 0.000 0.866 284 N CB 0.056 38.434 38.487 -0.182 0.000 0.985 284 N HN 0.421 nan 8.380 nan 0.000 0.429 285 I N 1.066 121.410 120.570 -0.378 0.000 2.614 285 I HA -0.170 4.000 4.170 0.000 0.000 0.258 285 I C 2.195 177.948 176.117 -0.606 0.000 1.189 285 I CA 0.335 61.426 61.300 -0.348 0.000 1.462 285 I CB -0.194 37.677 38.000 -0.216 0.000 1.092 285 I HN 0.031 nan 8.210 nan 0.000 0.442 286 A N 1.542 123.827 122.820 -0.891 0.000 1.828 286 A HA -0.105 4.215 4.320 0.000 0.000 0.215 286 A C 1.894 179.113 177.584 -0.609 0.000 1.203 286 A CA 1.111 52.544 52.037 -1.008 0.000 0.614 286 A CB -0.993 17.324 19.000 -1.138 0.000 0.844 286 A HN 0.385 nan 8.150 nan 0.000 0.445 287 L N 0.603 121.509 121.223 -0.529 0.000 2.869 287 L HA 0.103 4.443 4.340 0.000 0.000 0.259 287 L C -0.049 176.796 176.870 -0.042 0.000 1.162 287 L CA -0.415 54.270 54.840 -0.258 0.000 0.975 287 L CB -1.123 40.757 42.059 -0.298 0.000 1.217 287 L HN 0.301 nan 8.230 nan 0.000 0.418 288 L N 1.150 122.313 121.223 -0.099 0.000 2.416 288 L HA 0.119 4.459 4.340 0.000 0.000 0.272 288 L C 0.314 177.192 176.870 0.013 0.000 1.161 288 L CA 0.514 55.330 54.840 -0.039 0.000 0.845 288 L CB 0.594 42.635 42.059 -0.030 0.000 1.119 288 L HN 0.274 nan 8.230 nan 0.000 0.464 289 K N 1.582 121.953 120.400 -0.049 0.000 2.350 289 K HA 0.397 4.717 4.320 0.000 0.000 0.241 289 K C -1.034 175.516 176.600 -0.083 0.000 0.994 289 K CA -0.967 55.244 56.287 -0.127 0.000 0.839 289 K CB 1.623 33.984 32.500 -0.230 0.000 1.244 289 K HN 0.522 nan 8.250 nan 0.000 0.443 290 D N -0.661 119.682 120.400 -0.095 0.000 2.507 290 D HA 0.086 4.726 4.640 0.000 0.000 0.280 290 D C 0.508 176.769 176.300 -0.066 0.000 1.219 290 D CA -0.461 53.502 54.000 -0.062 0.000 1.085 290 D CB 0.228 40.996 40.800 -0.053 0.000 1.134 290 D HN 0.257 nan 8.370 nan 0.000 0.583 291 N N -0.477 118.194 118.700 -0.048 0.000 2.381 291 N HA -0.101 4.639 4.740 0.000 0.000 0.182 291 N C 1.140 176.618 175.510 -0.053 0.000 1.025 291 N CA 0.660 53.685 53.050 -0.043 0.000 0.888 291 N CB 0.040 38.510 38.487 -0.028 0.000 0.965 291 N HN 0.441 nan 8.380 nan 0.000 0.438 292 E N -0.590 119.572 120.200 -0.062 0.000 2.122 292 E HA 0.058 4.408 4.350 0.000 0.000 0.190 292 E C 1.243 177.786 176.600 -0.094 0.000 0.977 292 E CA 0.897 57.258 56.400 -0.066 0.000 0.820 292 E CB 0.223 29.888 29.700 -0.058 0.000 0.770 292 E HN 0.429 nan 8.360 nan 0.000 0.462 293 G N 0.796 109.515 108.800 -0.135 0.000 2.370 293 G HA2 -0.134 3.826 3.960 0.000 0.000 0.174 293 G HA3 -0.134 3.826 3.960 0.000 0.000 0.174 293 G C 0.263 174.963 174.900 -0.335 0.000 1.002 293 G CA -0.568 44.408 45.100 -0.206 0.000 0.730 293 G HN -0.077 nan 8.290 nan 0.000 0.497 294 R N 0.036 120.386 120.500 -0.250 0.000 2.641 294 R HA 0.417 4.757 4.340 0.000 0.000 0.269 294 R C -0.374 175.732 176.300 -0.324 0.000 1.074 294 R CA -0.301 55.647 56.100 -0.252 0.000 1.133 294 R CB 0.080 30.318 30.300 -0.102 0.000 1.029 294 R HN 0.301 nan 8.270 nan 0.000 0.488 295 Y N 1.745 122.023 120.300 -0.036 0.000 2.316 295 Y HA 0.036 4.586 4.550 0.000 0.000 0.331 295 Y C 1.853 177.747 175.900 -0.010 0.000 1.083 295 Y CA -0.603 57.470 58.100 -0.045 0.000 1.206 295 Y CB 0.670 39.090 38.460 -0.067 0.000 1.195 295 Y HN 0.323 nan 8.280 nan 0.000 0.497 296 I N 2.704 123.374 120.570 0.167 0.000 2.110 296 I HA -0.269 3.901 4.170 0.000 0.000 0.236 296 I C 1.194 177.510 176.117 0.333 0.000 1.068 296 I CA 2.049 63.466 61.300 0.195 0.000 1.333 296 I CB -0.959 37.190 38.000 0.247 0.000 1.054 296 I HN 0.794 nan 8.210 nan 0.000 0.402 297 F N -0.720 119.179 119.950 -0.085 0.000 1.747 297 F HA 0.419 4.946 4.527 0.000 0.000 0.242 297 F C 1.073 176.828 175.800 -0.075 0.000 1.246 297 F CA -0.532 57.420 58.000 -0.080 0.000 1.300 297 F CB -1.241 37.686 39.000 -0.122 0.000 1.969 297 F HN -0.076 nan 8.300 nan 0.000 0.181 298 G N 0.213 108.219 108.800 -1.324 0.000 2.562 298 G HA2 0.413 4.373 3.960 0.000 0.000 0.233 298 G HA3 0.413 4.373 3.960 0.000 0.000 0.233 298 G C 1.073 175.542 174.900 -0.718 0.000 1.266 298 G CA 0.856 45.346 45.100 -1.017 0.000 0.852 298 G HN 1.927 nan 8.290 nan 0.000 0.581 299 G N 1.676 110.187 108.800 -0.482 0.000 2.850 299 G HA2 -0.201 3.759 3.960 0.000 0.000 0.207 299 G HA3 -0.201 3.759 3.960 0.000 0.000 0.207 299 G C -1.083 173.757 174.900 -0.101 0.000 1.302 299 G CA 0.201 45.062 45.100 -0.398 0.000 0.832 299 G HN 0.870 nan 8.290 nan 0.000 0.543 300 P HA 0.264 nan 4.420 nan 0.000 0.282 300 P C 1.086 178.444 177.300 0.097 0.000 1.273 300 P CA 0.672 63.755 63.100 -0.028 0.000 0.809 300 P CB -0.001 31.671 31.700 -0.046 0.000 1.246 301 Q N -0.106 119.739 119.800 0.074 0.000 2.231 301 Q HA -0.263 4.077 4.340 0.000 0.000 0.217 301 Q C 1.797 177.876 176.000 0.132 0.000 1.013 301 Q CA 2.629 58.490 55.803 0.096 0.000 0.917 301 Q CB -1.757 27.016 28.738 0.059 0.000 0.968 301 Q HN 0.512 nan 8.270 nan 0.000 0.414 302 A N -0.004 122.900 122.820 0.140 0.000 2.250 302 A HA 0.027 4.347 4.320 0.000 0.000 0.208 302 A C 0.182 177.878 177.584 0.187 0.000 1.254 302 A CA -0.352 51.766 52.037 0.134 0.000 0.858 302 A CB -1.174 17.905 19.000 0.131 0.000 0.820 302 A HN 0.418 nan 8.150 nan 0.000 0.484 303 F N 1.188 121.211 119.950 0.122 0.000 2.613 303 F HA 0.370 4.897 4.527 0.000 0.000 0.341 303 F C 0.910 176.743 175.800 0.054 0.000 1.288 303 F CA 0.851 58.956 58.000 0.176 0.000 1.103 303 F CB 0.157 39.285 39.000 0.214 0.000 1.423 303 F HN 0.159 nan 8.300 nan 0.000 0.651 304 T N 0.611 114.928 114.554 -0.395 0.000 3.404 304 T HA 0.041 4.391 4.350 0.000 0.000 0.110 304 T C 0.853 175.337 174.700 -0.361 0.000 0.732 304 T CA 0.472 62.308 62.100 -0.441 0.000 0.698 304 T CB -0.414 68.316 68.868 -0.230 0.000 1.109 304 T HN 0.228 nan 8.240 nan 0.000 0.242 305 S N 1.676 117.236 115.700 -0.234 0.000 2.677 305 S HA 0.270 4.740 4.470 0.000 0.000 0.246 305 S C 0.165 174.627 174.600 -0.230 0.000 1.005 305 S CA -0.130 57.946 58.200 -0.207 0.000 1.062 305 S CB -1.703 61.421 63.200 -0.126 0.000 0.778 305 S HN 0.684 nan 8.310 nan 0.000 0.461 306 N N 2.595 121.086 118.700 -0.347 0.000 3.046 306 N HA -0.155 4.585 4.740 0.000 0.000 0.301 306 N C -0.212 175.133 175.510 -0.274 0.000 1.069 306 N CA 0.209 52.973 53.050 -0.476 0.000 0.855 306 N CB -0.814 36.841 38.487 -1.388 0.000 0.940 306 N HN 0.687 nan 8.380 nan 0.000 0.623 307 I N -0.303 120.230 120.570 -0.062 0.000 2.734 307 I HA -0.083 4.087 4.170 0.000 0.000 0.301 307 I C 0.987 177.211 176.117 0.178 0.000 1.127 307 I CA 0.188 61.517 61.300 0.050 0.000 2.292 307 I CB -0.531 37.512 38.000 0.073 0.000 1.590 307 I HN 0.479 nan 8.210 nan 0.000 1.053 308 M N 4.968 124.685 119.600 0.196 0.000 2.501 308 M HA -0.130 4.350 4.480 0.000 0.000 0.363 308 M C 0.079 176.732 176.300 0.589 0.000 1.708 308 M CA 1.105 56.685 55.300 0.466 0.000 1.078 308 M CB -0.171 32.730 32.600 0.501 0.000 2.107 308 M HN 0.697 nan 8.290 nan 0.000 0.466 309 W N 2.017 123.491 121.300 0.290 0.000 0.688 309 W HA -0.354 4.306 4.660 0.000 0.000 0.217 309 W C 1.227 177.804 176.519 0.097 0.000 0.919 309 W CA 1.883 59.289 57.345 0.103 0.000 0.341 309 W CB -1.957 27.536 29.460 0.054 0.000 1.913 309 W HN 0.804 nan 8.180 nan 0.000 1.347 310 G N -2.130 106.882 108.800 0.353 0.000 4.386 310 G HA2 0.179 4.139 3.960 0.000 0.000 0.219 310 G HA3 0.179 4.139 3.960 0.000 0.000 0.219 310 G C -0.466 174.528 174.900 0.156 0.000 0.758 310 G CA -0.314 44.910 45.100 0.207 0.000 0.861 310 G HN 0.118 nan 8.290 nan 0.000 0.642 311 L N 2.422 123.753 121.223 0.181 0.000 2.260 311 L HA 0.359 4.699 4.340 0.000 0.000 0.289 311 L C -2.241 174.688 176.870 0.098 0.000 1.057 311 L CA -1.845 53.074 54.840 0.132 0.000 0.811 311 L CB 1.429 43.575 42.059 0.145 0.000 1.184 311 L HN -0.139 nan 8.230 nan 0.000 0.429 312 P HA -0.057 nan 4.420 nan 0.000 0.258 312 P C -0.514 176.753 177.300 -0.055 0.000 1.187 312 P CA 0.158 63.247 63.100 -0.018 0.000 0.767 312 P CB 0.351 32.038 31.700 -0.021 0.000 0.770 313 V N 5.857 125.676 119.914 -0.159 0.000 2.465 313 V HA 0.119 4.239 4.120 0.000 0.000 0.279 313 V C 0.528 176.461 176.094 -0.267 0.000 1.045 313 V CA -0.354 61.810 62.300 -0.226 0.000 0.938 313 V CB 1.787 33.339 31.823 -0.453 0.000 0.986 313 V HN 0.190 nan 8.190 nan 0.000 0.467 314 V N 8.144 127.948 119.914 -0.183 0.000 2.304 314 V HA 0.298 4.418 4.120 0.000 0.000 0.269 314 V C -2.125 173.891 176.094 -0.129 0.000 1.036 314 V CA -1.476 60.721 62.300 -0.173 0.000 0.840 314 V CB 1.642 33.363 31.823 -0.170 0.000 1.036 314 V HN 0.826 nan 8.190 nan 0.000 0.466 315 P HA 0.221 nan 4.420 nan 0.000 0.214 315 P C 0.052 177.357 177.300 0.008 0.000 1.826 315 P CA -0.155 62.933 63.100 -0.019 0.000 0.977 315 P CB -0.133 31.583 31.700 0.027 0.000 1.930 316 T N 1.933 116.481 114.554 -0.010 0.000 2.897 316 T HA 0.118 4.468 4.350 0.000 0.000 0.294 316 T C 1.522 176.233 174.700 0.018 0.000 1.004 316 T CA -0.383 61.710 62.100 -0.011 0.000 1.106 316 T CB 1.006 69.846 68.868 -0.045 0.000 0.949 316 T HN 0.066 nan 8.240 nan 0.000 0.520 317 K N 2.058 122.467 120.400 0.014 0.000 2.097 317 K HA -0.030 4.290 4.320 0.000 0.000 0.206 317 K C 2.354 178.960 176.600 0.008 0.000 1.049 317 K CA 1.144 57.442 56.287 0.019 0.000 0.933 317 K CB -0.900 31.608 32.500 0.013 0.000 0.717 317 K HN 0.671 nan 8.250 nan 0.000 0.442 318 A N 1.202 124.017 122.820 -0.009 0.000 2.019 318 A HA -0.155 4.165 4.320 0.000 0.000 0.219 318 A C 1.358 178.947 177.584 0.009 0.000 1.164 318 A CA 0.702 52.731 52.037 -0.013 0.000 0.644 318 A CB -0.354 18.627 19.000 -0.033 0.000 0.805 318 A HN 0.297 nan 8.150 nan 0.000 0.449 319 Q N 0.652 120.466 119.800 0.024 0.000 2.281 319 Q HA 0.502 4.842 4.340 0.000 0.000 0.267 319 Q C 0.013 176.050 176.000 0.063 0.000 1.053 319 Q CA 0.376 56.209 55.803 0.051 0.000 0.905 319 Q CB 0.320 29.104 28.738 0.076 0.000 1.195 319 Q HN 0.480 nan 8.270 nan 0.000 0.398 320 A N 3.946 126.802 122.820 0.059 0.000 2.561 320 A HA 0.407 4.727 4.320 0.000 0.000 0.234 320 A C 0.150 177.784 177.584 0.082 0.000 1.055 320 A CA 0.318 52.391 52.037 0.060 0.000 0.756 320 A CB -0.239 18.794 19.000 0.055 0.000 0.986 320 A HN 1.008 nan 8.150 nan 0.000 0.505 321 A N 1.696 124.555 122.820 0.066 0.000 2.540 321 A HA 0.473 4.793 4.320 0.000 0.000 0.239 321 A C 1.734 179.374 177.584 0.092 0.000 1.061 321 A CA 0.880 52.956 52.037 0.066 0.000 0.758 321 A CB -0.733 18.291 19.000 0.040 0.000 0.991 321 A HN 2.806 nan 8.150 nan 0.000 0.502 322 G N 1.895 110.759 108.800 0.106 0.000 2.179 322 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 322 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 322 G C 0.403 175.523 174.900 0.367 0.000 0.977 322 G CA 0.672 45.884 45.100 0.186 0.000 0.641 322 G HN 1.259 nan 8.290 nan 0.000 0.533 323 T N 0.758 115.494 114.554 0.303 0.000 2.888 323 T HA 0.682 5.032 4.350 0.000 0.000 0.284 323 T C -0.532 174.401 174.700 0.390 0.000 1.017 323 T CA 0.149 62.412 62.100 0.272 0.000 1.022 323 T CB 1.553 70.490 68.868 0.115 0.000 1.013 323 T HN 0.989 nan 8.240 nan 0.000 0.465 324 F N -0.644 119.420 119.950 0.190 0.000 2.578 324 F HA 0.796 5.323 4.527 0.000 0.000 0.311 324 F C -0.710 175.155 175.800 0.107 0.000 1.094 324 F CA -0.889 57.218 58.000 0.179 0.000 0.923 324 F CB 1.398 40.518 39.000 0.200 0.000 1.230 324 F HN 0.340 nan 8.300 nan 0.000 0.450 325 T N 3.425 118.132 114.554 0.256 0.000 2.847 325 T HA 0.622 4.972 4.350 0.000 0.000 0.291 325 T C -1.099 173.828 174.700 0.379 0.000 0.998 325 T CA -0.594 61.633 62.100 0.211 0.000 0.967 325 T CB 1.468 70.463 68.868 0.213 0.000 0.954 325 T HN 0.597 nan 8.240 nan 0.000 0.441 326 V N 2.544 122.644 119.914 0.310 0.000 2.604 326 V HA 0.989 5.109 4.120 0.000 0.000 0.305 326 V C 0.490 176.599 176.094 0.026 0.000 1.043 326 V CA -0.282 62.187 62.300 0.282 0.000 0.888 326 V CB 1.795 33.777 31.823 0.265 0.000 0.995 326 V HN 1.113 nan 8.190 nan 0.000 0.429 327 G N 2.333 110.986 108.800 -0.246 0.000 2.554 327 G HA2 0.536 4.496 3.960 0.000 0.000 0.306 327 G HA3 0.536 4.496 3.960 0.000 0.000 0.306 327 G C -0.187 174.316 174.900 -0.661 0.000 1.320 327 G CA 0.058 44.762 45.100 -0.660 0.000 0.800 327 G HN 0.985 nan 8.290 nan 0.000 0.481 328 G N -0.478 107.978 108.800 -0.572 0.000 4.291 328 G HA2 0.452 4.412 3.960 0.000 0.000 0.304 328 G HA3 0.452 4.412 3.960 0.000 0.000 0.304 328 G C 0.948 175.700 174.900 -0.248 0.000 1.264 328 G CA -0.187 44.752 45.100 -0.268 0.000 1.039 328 G HN 0.392 nan 8.290 nan 0.000 0.578 329 F N 1.972 121.902 119.950 -0.034 0.000 2.080 329 F HA -0.395 4.132 4.527 0.000 0.000 0.289 329 F C 2.664 178.401 175.800 -0.105 0.000 1.101 329 F CA 1.876 59.837 58.000 -0.065 0.000 1.267 329 F CB -0.287 38.682 39.000 -0.051 0.000 0.943 329 F HN 0.435 nan 8.300 nan 0.000 0.508 330 D N -0.003 120.461 120.400 0.107 0.000 2.417 330 D HA -0.259 4.381 4.640 0.000 0.000 0.225 330 D C 1.612 177.872 176.300 -0.068 0.000 0.983 330 D CA 1.786 55.786 54.000 0.001 0.000 0.949 330 D CB -0.463 40.346 40.800 0.016 0.000 0.879 330 D HN 0.598 nan 8.370 nan 0.000 0.520 331 M N -1.850 117.692 119.600 -0.096 0.000 2.151 331 M HA 0.352 4.832 4.480 0.000 0.000 0.382 331 M C 1.360 177.538 176.300 -0.203 0.000 0.861 331 M CA 0.171 55.389 55.300 -0.137 0.000 1.088 331 M CB 0.803 33.351 32.600 -0.086 0.000 2.060 331 M HN -0.037 nan 8.290 nan 0.000 0.695 332 A N 0.432 123.130 122.820 -0.203 0.000 1.861 332 A HA 0.333 4.653 4.320 0.000 0.000 0.212 332 A C 0.971 178.460 177.584 -0.158 0.000 1.199 332 A CA 1.090 53.015 52.037 -0.187 0.000 0.613 332 A CB -0.160 18.726 19.000 -0.191 0.000 0.846 332 A HN 0.446 nan 8.150 nan 0.000 0.446 333 S N -1.752 113.817 115.700 -0.219 0.000 2.715 333 S HA 0.638 5.108 4.470 0.000 0.000 0.307 333 S C -0.685 173.628 174.600 -0.479 0.000 1.119 333 S CA -0.591 57.393 58.200 -0.360 0.000 0.937 333 S CB 1.685 64.636 63.200 -0.415 0.000 1.150 333 S HN 0.513 nan 8.310 nan 0.000 0.521 334 Q N 0.927 120.384 119.800 -0.571 0.000 2.309 334 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 334 Q C -2.033 173.555 176.000 -0.687 0.000 1.040 334 Q CA -0.541 54.849 55.803 -0.688 0.000 0.834 334 Q CB 1.660 29.814 28.738 -0.973 0.000 1.345 334 Q HN 0.503 nan 8.270 nan 0.000 0.414 335 V N 4.033 123.576 119.914 -0.618 0.000 2.509 335 V HA 0.469 4.589 4.120 0.000 0.000 0.284 335 V C -0.790 174.943 176.094 -0.602 0.000 1.047 335 V CA -0.141 61.910 62.300 -0.415 0.000 0.952 335 V CB 0.720 32.401 31.823 -0.236 0.000 0.988 335 V HN 0.589 nan 8.190 nan 0.000 0.469 336 F N 2.355 122.259 119.950 -0.077 0.000 2.460 336 F HA 0.441 4.968 4.527 0.000 0.000 0.341 336 F C 0.253 176.034 175.800 -0.031 0.000 1.130 336 F CA -0.841 57.128 58.000 -0.052 0.000 0.962 336 F CB 1.327 40.304 39.000 -0.039 0.000 1.171 336 F HN 0.419 nan 8.300 nan 0.000 0.436 337 D N 2.472 122.935 120.400 0.105 0.000 2.225 337 D HA 0.209 4.849 4.640 0.000 0.000 0.248 337 D C 0.959 177.304 176.300 0.074 0.000 1.096 337 D CA -0.196 53.842 54.000 0.063 0.000 0.863 337 D CB 2.182 42.994 40.800 0.020 0.000 1.156 337 D HN 0.462 nan 8.370 nan 0.000 0.450 338 R N 2.411 122.945 120.500 0.057 0.000 2.191 338 R HA 0.252 4.592 4.340 0.000 0.000 0.196 338 R C 0.011 176.329 176.300 0.030 0.000 0.991 338 R CA 0.584 56.711 56.100 0.045 0.000 1.075 338 R CB 0.459 30.782 30.300 0.039 0.000 1.040 338 R HN 0.509 nan 8.270 nan 0.000 0.526 339 M N 0.833 120.448 119.600 0.026 0.000 2.371 339 M HA 0.325 4.805 4.480 0.000 0.000 0.287 339 M C -1.544 174.766 176.300 0.016 0.000 1.149 339 M CA -0.800 54.511 55.300 0.019 0.000 0.929 339 M CB 1.939 34.549 32.600 0.017 0.000 1.683 339 M HN 0.009 nan 8.290 nan 0.000 0.470 340 D N 2.522 122.929 120.400 0.012 0.000 2.364 340 D HA 0.161 4.801 4.640 0.000 0.000 0.236 340 D C -0.025 176.282 176.300 0.011 0.000 1.221 340 D CA 0.513 54.518 54.000 0.010 0.000 0.891 340 D CB 0.921 41.726 40.800 0.008 0.000 1.190 340 D HN 0.791 nan 8.370 nan 0.000 0.449 341 A N 1.702 124.528 122.820 0.011 0.000 2.553 341 A HA 0.180 4.500 4.320 0.000 0.000 0.258 341 A C 0.360 177.953 177.584 0.015 0.000 1.069 341 A CA 0.486 52.531 52.037 0.014 0.000 0.767 341 A CB -0.118 18.890 19.000 0.014 0.000 0.997 341 A HN 0.372 nan 8.150 nan 0.000 0.512 342 T N 1.900 116.464 114.554 0.017 0.000 2.918 342 T HA 0.606 4.956 4.350 0.000 0.000 0.286 342 T C -0.534 174.177 174.700 0.020 0.000 1.026 342 T CA -0.370 61.740 62.100 0.015 0.000 1.031 342 T CB 1.503 70.379 68.868 0.013 0.000 1.046 342 T HN 0.529 nan 8.240 nan 0.000 0.479 343 V N 2.554 122.478 119.914 0.017 0.000 2.668 343 V HA 0.434 4.554 4.120 0.000 0.000 0.304 343 V C -0.555 175.549 176.094 0.016 0.000 1.071 343 V CA -0.857 61.456 62.300 0.021 0.000 0.894 343 V CB 2.022 33.857 31.823 0.020 0.000 1.008 343 V HN 0.857 nan 8.190 nan 0.000 0.425 344 E N 2.567 122.777 120.200 0.016 0.000 2.263 344 E HA 0.806 5.156 4.350 0.000 0.000 0.264 344 E C -1.526 175.082 176.600 0.014 0.000 0.923 344 E CA -0.833 55.573 56.400 0.010 0.000 0.802 344 E CB 3.020 32.721 29.700 0.002 0.000 1.228 344 E HN 0.428 nan 8.360 nan 0.000 0.417 345 V N 0.899 120.819 119.914 0.009 0.000 2.735 345 V HA 0.472 4.592 4.120 0.000 0.000 0.310 345 V C -0.362 175.735 176.094 0.005 0.000 1.061 345 V CA -0.701 61.608 62.300 0.015 0.000 0.913 345 V CB 1.886 33.720 31.823 0.018 0.000 1.005 345 V HN 0.559 nan 8.190 nan 0.000 0.428 346 S N 1.949 117.655 115.700 0.009 0.000 2.568 346 S HA 0.665 5.135 4.470 0.000 0.000 0.293 346 S C 0.326 174.934 174.600 0.014 0.000 1.089 346 S CA -0.682 57.516 58.200 -0.003 0.000 0.945 346 S CB 1.792 64.981 63.200 -0.019 0.000 1.077 346 S HN 0.787 nan 8.310 nan 0.000 0.485 347 R N 1.200 121.701 120.500 0.002 0.000 2.568 347 R HA 0.239 4.579 4.340 0.000 0.000 0.254 347 R C 0.285 176.603 176.300 0.030 0.000 0.925 347 R CA -0.018 56.101 56.100 0.032 0.000 1.025 347 R CB 0.460 30.778 30.300 0.029 0.000 1.428 347 R HN 0.556 nan 8.270 nan 0.000 0.573 348 E N 1.440 121.618 120.200 -0.037 0.000 2.465 348 E HA 0.037 4.387 4.350 0.000 0.000 0.195 348 E C -0.406 176.191 176.600 -0.005 0.000 1.028 348 E CA -0.171 56.192 56.400 -0.061 0.000 0.899 348 E CB 0.424 30.024 29.700 -0.168 0.000 1.032 348 E HN 0.129 nan 8.360 nan 0.000 0.468 349 D N 2.349 122.753 120.400 0.007 0.000 2.412 349 D HA -0.057 4.583 4.640 0.000 0.000 0.257 349 D C 0.942 177.254 176.300 0.019 0.000 1.217 349 D CA 0.316 54.312 54.000 -0.006 0.000 0.897 349 D CB 0.441 41.231 40.800 -0.017 0.000 1.132 349 D HN 0.216 nan 8.370 nan 0.000 0.493 350 R N 3.264 123.767 120.500 0.005 0.000 3.614 350 R HA -0.317 4.023 4.340 0.000 0.000 0.542 350 R C 0.622 176.954 176.300 0.053 0.000 0.241 350 R CA 1.614 57.726 56.100 0.019 0.000 1.684 350 R CB -1.187 29.114 30.300 0.002 0.000 0.889 350 R HN 0.340 nan 8.270 nan 0.000 0.611 351 D N 0.689 121.121 120.400 0.052 0.000 2.264 351 D HA -0.021 4.619 4.640 0.000 0.000 0.208 351 D C 1.439 177.786 176.300 0.079 0.000 0.966 351 D CA 1.181 55.216 54.000 0.059 0.000 0.864 351 D CB -0.597 40.231 40.800 0.046 0.000 0.933 351 D HN 0.337 nan 8.370 nan 0.000 0.499 352 N N 0.636 119.391 118.700 0.092 0.000 2.103 352 N HA -0.259 4.481 4.740 0.000 0.000 0.200 352 N C 1.550 177.152 175.510 0.153 0.000 1.016 352 N CA 1.001 54.119 53.050 0.113 0.000 0.890 352 N CB -0.902 37.653 38.487 0.115 0.000 1.075 352 N HN 0.272 nan 8.380 nan 0.000 0.506 353 F N 0.442 120.399 119.950 0.013 0.000 2.236 353 F HA -0.163 4.364 4.527 0.000 0.000 0.302 353 F C 1.599 177.406 175.800 0.011 0.000 1.073 353 F CA 0.706 58.712 58.000 0.011 0.000 1.336 353 F CB 0.304 39.308 39.000 0.006 0.000 1.040 353 F HN -0.103 nan 8.300 nan 0.000 0.507 354 V N -0.857 119.029 119.914 -0.046 0.000 3.471 354 V HA -0.045 4.075 4.120 0.000 0.000 0.258 354 V C 1.385 177.431 176.094 -0.080 0.000 1.192 354 V CA 0.948 63.167 62.300 -0.134 0.000 1.116 354 V CB -0.061 31.731 31.823 -0.051 0.000 0.792 354 V HN 0.163 nan 8.190 nan 0.000 0.459 355 K N 0.129 120.515 120.400 -0.024 0.000 2.358 355 K HA 0.243 4.563 4.320 0.000 0.000 0.200 355 K C -0.112 176.488 176.600 -0.000 0.000 1.030 355 K CA -0.171 56.112 56.287 -0.006 0.000 1.097 355 K CB 0.315 32.828 32.500 0.021 0.000 0.862 355 K HN 0.347 nan 8.250 nan 0.000 0.534 356 N N 1.541 120.237 118.700 -0.006 0.000 2.727 356 N HA -0.162 4.578 4.740 0.000 0.000 0.251 356 N C -0.627 174.908 175.510 0.042 0.000 1.040 356 N CA 1.027 54.085 53.050 0.013 0.000 0.712 356 N CB -0.605 37.879 38.487 -0.005 0.000 0.912 356 N HN 0.201 nan 8.380 nan 0.000 0.545 357 M N 0.037 119.676 119.600 0.065 0.000 2.796 357 M HA 0.574 5.054 4.480 0.000 0.000 0.303 357 M C -0.119 176.234 176.300 0.088 0.000 1.240 357 M CA -0.745 54.599 55.300 0.073 0.000 0.831 357 M CB 1.538 34.186 32.600 0.080 0.000 1.750 357 M HN 0.063 nan 8.290 nan 0.000 0.484 358 L N 0.617 121.891 121.223 0.086 0.000 2.568 358 L HA 0.345 4.685 4.340 0.000 0.000 0.262 358 L C -0.770 176.159 176.870 0.097 0.000 0.980 358 L CA 0.211 55.102 54.840 0.084 0.000 0.882 358 L CB 1.588 43.689 42.059 0.070 0.000 1.198 358 L HN 0.680 nan 8.230 nan 0.000 0.425 359 T N 5.064 119.685 114.554 0.112 0.000 2.869 359 T HA 0.643 4.993 4.350 0.000 0.000 0.295 359 T C -0.015 174.754 174.700 0.115 0.000 0.987 359 T CA 0.165 62.363 62.100 0.163 0.000 1.109 359 T CB 0.466 69.426 68.868 0.153 0.000 0.932 359 T HN 0.336 nan 8.240 nan 0.000 0.518 360 I N 3.747 124.404 120.570 0.145 0.000 2.476 360 I HA 0.342 4.512 4.170 0.000 0.000 0.281 360 I C -0.581 175.606 176.117 0.117 0.000 1.040 360 I CA -0.932 60.424 61.300 0.092 0.000 1.094 360 I CB 1.305 39.339 38.000 0.056 0.000 1.219 360 I HN 0.339 nan 8.210 nan 0.000 0.450 361 L N 5.809 127.079 121.223 0.079 0.000 2.439 361 L HA 0.535 4.875 4.340 0.000 0.000 0.261 361 L C -0.577 176.334 176.870 0.068 0.000 1.153 361 L CA 0.248 55.136 54.840 0.080 0.000 0.808 361 L CB 1.512 43.580 42.059 0.016 0.000 1.126 361 L HN 0.790 nan 8.230 nan 0.000 0.460 362 C N 3.637 122.987 119.300 0.084 0.000 2.408 362 C HA 0.579 5.039 4.460 0.000 0.000 0.321 362 C C -0.421 174.604 174.990 0.059 0.000 1.245 362 C CA -0.563 58.498 59.018 0.071 0.000 1.523 362 C CB 0.601 28.398 27.740 0.096 0.000 2.178 362 C HN 0.909 nan 8.230 nan 0.000 0.488 363 E N 3.532 123.756 120.200 0.039 0.000 2.227 363 E HA 0.694 5.044 4.350 0.000 0.000 0.268 363 E C -1.182 175.434 176.600 0.026 0.000 0.907 363 E CA -0.186 56.233 56.400 0.030 0.000 0.786 363 E CB 1.581 31.293 29.700 0.019 0.000 1.191 363 E HN 0.869 nan 8.360 nan 0.000 0.411 364 E N 2.849 123.064 120.200 0.025 0.000 2.431 364 E HA 0.298 4.648 4.350 0.000 0.000 0.287 364 E C -1.409 175.205 176.600 0.024 0.000 1.032 364 E CA -0.890 55.523 56.400 0.022 0.000 0.839 364 E CB 0.933 30.644 29.700 0.019 0.000 1.218 364 E HN 0.347 nan 8.360 nan 0.000 0.424 365 R N 2.694 123.209 120.500 0.025 0.000 2.272 365 R HA 0.477 4.817 4.340 0.000 0.000 0.323 365 R C -0.379 175.945 176.300 0.040 0.000 1.002 365 R CA -0.441 55.678 56.100 0.030 0.000 0.900 365 R CB 0.841 31.158 30.300 0.028 0.000 1.151 365 R HN 0.400 nan 8.270 nan 0.000 0.507 366 L N 1.028 122.278 121.223 0.045 0.000 2.347 366 L HA 0.857 5.197 4.340 0.000 0.000 0.268 366 L C 0.026 176.947 176.870 0.085 0.000 1.019 366 L CA -1.171 53.705 54.840 0.060 0.000 0.806 366 L CB 1.751 43.835 42.059 0.042 0.000 1.339 366 L HN 0.603 nan 8.230 nan 0.000 0.463 367 A N 1.840 124.737 122.820 0.128 0.000 2.686 367 A HA 0.429 4.749 4.320 0.000 0.000 0.299 367 A C -1.435 176.295 177.584 0.244 0.000 1.151 367 A CA -0.365 51.770 52.037 0.163 0.000 0.851 367 A CB 0.634 19.719 19.000 0.142 0.000 1.448 367 A HN 0.408 nan 8.150 nan 0.000 0.404 368 L N 2.726 124.046 121.223 0.162 0.000 2.325 368 L HA 0.697 5.037 4.340 0.000 0.000 0.284 368 L C 0.451 177.408 176.870 0.145 0.000 1.089 368 L CA 0.315 55.220 54.840 0.108 0.000 0.836 368 L CB 0.599 42.708 42.059 0.083 0.000 1.184 368 L HN 0.820 nan 8.230 nan 0.000 0.444 369 A N 4.831 127.724 122.820 0.122 0.000 2.295 369 A HA 0.565 4.885 4.320 0.000 0.000 0.318 369 A C -0.589 176.943 177.584 -0.086 0.000 1.134 369 A CA -0.453 51.660 52.037 0.126 0.000 0.827 369 A CB 0.404 19.490 19.000 0.143 0.000 1.136 369 A HN 0.793 nan 8.150 nan 0.000 0.493 370 H N 2.488 121.730 119.070 0.286 0.000 2.675 370 H HA 0.183 4.739 4.556 0.000 0.000 0.258 370 H C -0.293 175.311 175.328 0.460 0.000 1.271 370 H CA -0.185 56.027 56.048 0.274 0.000 1.462 370 H CB 0.475 30.354 29.762 0.196 0.000 1.467 370 H HN 0.771 nan 8.280 nan 0.000 0.501 371 Y N 1.692 122.082 120.300 0.151 0.000 2.049 371 Y HA -0.109 4.441 4.550 0.000 0.000 0.277 371 Y C 1.224 177.219 175.900 0.157 0.000 1.143 371 Y CA 1.095 59.329 58.100 0.223 0.000 1.115 371 Y CB 0.082 38.580 38.460 0.063 0.000 0.975 371 Y HN 0.156 nan 8.280 nan 0.000 0.487 372 R N 0.048 120.668 120.500 0.199 0.000 2.312 372 R HA 0.222 4.562 4.340 0.000 0.000 0.310 372 R C -2.233 174.077 176.300 0.017 0.000 1.064 372 R CA -1.515 54.601 56.100 0.027 0.000 0.983 372 R CB 1.144 31.310 30.300 -0.224 0.000 1.139 372 R HN 0.063 nan 8.270 nan 0.000 0.536 373 P HA -0.110 nan 4.420 nan 0.000 0.216 373 P C 0.854 178.163 177.300 0.015 0.000 1.153 373 P CA 1.218 64.351 63.100 0.054 0.000 0.848 373 P CB 0.357 32.087 31.700 0.051 0.000 0.787 374 T N -0.786 113.783 114.554 0.025 0.000 2.977 374 T HA -0.090 4.260 4.350 0.000 0.000 0.271 374 T C 1.775 176.487 174.700 0.020 0.000 1.105 374 T CA 1.315 63.441 62.100 0.044 0.000 1.116 374 T CB -0.711 68.231 68.868 0.124 0.000 0.878 374 T HN 0.080 nan 8.240 nan 0.000 0.509 375 A N 0.655 123.446 122.820 -0.049 0.000 2.119 375 A HA 0.274 4.594 4.320 0.000 0.000 0.216 375 A C 0.981 178.472 177.584 -0.155 0.000 1.152 375 A CA 0.366 52.338 52.037 -0.108 0.000 0.708 375 A CB -0.297 18.544 19.000 -0.265 0.000 0.805 375 A HN 0.526 nan 8.150 nan 0.000 0.460 376 I N -0.063 120.430 120.570 -0.129 0.000 2.498 376 I HA 0.473 4.643 4.170 0.000 0.000 0.301 376 I C -0.670 175.418 176.117 -0.049 0.000 0.984 376 I CA -0.563 60.649 61.300 -0.147 0.000 1.204 376 I CB 1.646 39.596 38.000 -0.084 0.000 1.362 376 I HN 0.013 nan 8.210 nan 0.000 0.471 377 I N 4.638 125.195 120.570 -0.021 0.000 2.686 377 I HA 0.397 4.567 4.170 0.000 0.000 0.295 377 I C -0.653 175.437 176.117 -0.045 0.000 1.114 377 I CA -0.736 60.570 61.300 0.010 0.000 1.038 377 I CB 2.362 40.412 38.000 0.083 0.000 1.238 377 I HN 0.493 nan 8.210 nan 0.000 0.420 378 K N 3.979 124.314 120.400 -0.109 0.000 2.426 378 K HA 0.780 5.100 4.320 0.000 0.000 0.254 378 K C -0.901 175.467 176.600 -0.387 0.000 0.936 378 K CA -0.348 55.789 56.287 -0.251 0.000 0.801 378 K CB 2.244 34.671 32.500 -0.122 0.000 1.139 378 K HN 0.881 nan 8.250 nan 0.000 0.424 379 G N 1.009 109.249 108.800 -0.934 0.000 3.022 379 G HA2 0.617 4.577 3.960 0.000 0.000 0.284 379 G HA3 0.617 4.577 3.960 0.000 0.000 0.284 379 G C -1.361 173.207 174.900 -0.553 0.000 1.375 379 G CA -0.513 44.105 45.100 -0.804 0.000 0.902 379 G HN 0.437 nan 8.290 nan 0.000 0.538 380 T N 0.260 114.770 114.554 -0.073 0.000 2.971 380 T HA 0.445 4.795 4.350 0.000 0.000 0.304 380 T C -1.147 173.706 174.700 0.257 0.000 1.038 380 T CA -0.297 61.906 62.100 0.173 0.000 1.007 380 T CB 1.287 70.237 68.868 0.136 0.000 1.055 380 T HN 0.282 nan 8.240 nan 0.000 0.451 381 F N 1.761 121.871 119.950 0.267 0.000 2.484 381 F HA 0.320 4.847 4.527 0.000 0.000 0.360 381 F C 1.297 177.174 175.800 0.129 0.000 1.101 381 F CA -0.244 57.857 58.000 0.167 0.000 1.251 381 F CB 0.630 39.696 39.000 0.111 0.000 1.132 381 F HN 0.377 nan 8.300 nan 0.000 0.570 382 S N 2.339 118.203 115.700 0.272 0.000 2.409 382 S HA 0.269 4.739 4.470 0.000 0.000 0.308 382 S C 0.065 174.765 174.600 0.167 0.000 1.080 382 S CA -0.847 57.466 58.200 0.189 0.000 1.081 382 S CB 0.089 63.379 63.200 0.150 0.000 1.009 382 S HN 0.688 nan 8.310 nan 0.000 0.502 383 S N 0.000 115.786 115.700 0.143 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.261 58.200 0.101 0.000 1.107 383 S CB 0.000 63.248 63.200 0.079 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517