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 3d15_1_A DATA FIRST_RESID 139 DATA SEQUENCE RQWTLEDFDI GRPLGKGKFG NVYLARERQS KFILALKVLF KTQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SRFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SNGELKIADF DATA SEQUENCE GWSVHAPSXX XXXXXGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE MPPFEAHTYQ ETYRRISRVE FTFPDFVTEG ARDLISRLLK HNASQRLTLA DATA SEQUENCE EVLEHPWIKA NSS 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 139 R HA 0.000 nan 4.340 nan 0.000 0.208 139 R C 0.000 175.946 176.300 -0.590 0.000 0.893 139 R CA 0.000 55.771 56.100 -0.548 0.000 0.921 139 R CB 0.000 29.748 30.300 -0.920 0.000 0.687 140 Q N 3.845 123.354 119.800 -0.485 0.000 2.553 140 Q HA 0.184 4.534 4.340 0.017 0.000 0.221 140 Q C -0.978 174.791 176.000 -0.385 0.000 1.219 140 Q CA -0.264 55.336 55.803 -0.338 0.000 0.955 140 Q CB -0.230 nan 28.738 nan 0.000 1.399 140 Q HN 0.491 nan 8.270 nan 0.000 0.551 141 W N 1.598 122.748 121.300 -0.251 0.000 2.181 141 W HA 0.375 5.044 4.660 0.015 0.000 0.335 141 W C 1.108 177.157 176.519 -0.784 0.000 1.310 141 W CA 0.742 57.813 57.345 -0.457 0.000 1.226 141 W CB 1.172 30.424 29.460 -0.347 0.000 1.155 141 W HN 0.721 nan 8.180 nan 0.000 0.565 142 T N 0.063 114.291 114.554 -0.544 0.000 2.901 142 T HA 0.268 4.628 4.350 0.017 0.000 0.293 142 T C 0.078 174.443 174.700 -0.558 0.000 1.084 142 T CA -1.000 60.737 62.100 -0.604 0.000 1.008 142 T CB 1.493 70.217 68.868 -0.240 0.000 1.170 142 T HN 0.320 nan 8.240 nan 0.000 0.509 143 L N 0.573 121.660 121.223 -0.226 0.000 2.191 143 L HA 0.107 4.457 4.340 0.017 0.000 0.212 143 L C 2.050 178.958 176.870 0.064 0.000 1.103 143 L CA 1.834 56.688 54.840 0.023 0.000 0.769 143 L CB -1.015 41.010 42.059 -0.056 0.000 0.908 143 L HN 0.783 nan 8.230 nan 0.000 0.438 144 E N -0.569 119.609 120.200 -0.037 0.000 2.482 144 E HA -0.097 4.263 4.350 0.017 0.000 0.196 144 E C 1.386 177.921 176.600 -0.108 0.000 1.047 144 E CA 0.503 56.875 56.400 -0.047 0.000 0.869 144 E CB -0.223 29.442 29.700 -0.057 0.000 0.836 144 E HN 0.500 nan 8.360 nan 0.000 0.520 145 D N -0.546 119.723 120.400 -0.219 0.000 2.363 145 D HA -0.009 4.640 4.640 0.017 0.000 0.226 145 D C -0.434 175.444 176.300 -0.703 0.000 1.020 145 D CA 0.557 54.279 54.000 -0.463 0.000 0.892 145 D CB 0.228 40.700 40.800 -0.546 0.000 0.900 145 D HN 0.127 nan 8.370 nan 0.000 0.531 146 F N 0.668 120.592 119.950 -0.043 0.000 2.565 146 F HA 0.254 4.791 4.527 0.016 0.000 0.313 146 F C 0.266 176.046 175.800 -0.034 0.000 1.091 146 F CA -1.202 56.772 58.000 -0.042 0.000 0.915 146 F CB 1.621 40.589 39.000 -0.053 0.000 1.208 146 F HN -0.371 nan 8.300 nan 0.000 0.453 147 D N 2.987 123.487 120.400 0.166 0.000 2.225 147 D HA 0.448 5.098 4.640 0.017 0.000 0.248 147 D C -0.305 176.047 176.300 0.086 0.000 1.096 147 D CA 0.089 54.144 54.000 0.090 0.000 0.863 147 D CB 2.059 42.889 40.800 0.051 0.000 1.156 147 D HN 0.309 nan 8.370 nan 0.000 0.450 148 I N 1.271 121.863 120.570 0.036 0.000 2.412 148 I HA 0.399 4.578 4.170 0.017 0.000 0.296 148 I C 1.143 177.263 176.117 0.004 0.000 0.987 148 I CA -0.309 60.990 61.300 -0.002 0.000 1.180 148 I CB 2.005 39.952 38.000 -0.089 0.000 1.340 148 I HN 0.351 nan 8.210 nan 0.000 0.455 149 G N 4.732 113.553 108.800 0.035 0.000 3.247 149 G HA2 0.446 4.416 3.960 0.017 0.000 0.163 149 G HA3 0.446 4.416 3.960 0.017 0.000 0.163 149 G C -0.507 174.463 174.900 0.117 0.000 1.206 149 G CA -0.766 44.362 45.100 0.047 0.000 0.918 149 G HN 0.644 nan 8.290 nan 0.000 0.625 150 R N 0.286 120.843 120.500 0.095 0.000 2.539 150 R HA 0.423 4.772 4.340 0.017 0.000 0.275 150 R C -2.735 173.658 176.300 0.154 0.000 1.077 150 R CA -1.094 55.078 56.100 0.120 0.000 1.097 150 R CB 0.263 30.602 30.300 0.065 0.000 1.018 150 R HN 0.084 nan 8.270 nan 0.000 0.483 151 P HA -0.023 nan 4.420 nan 0.000 0.267 151 P C -0.123 177.148 177.300 -0.049 0.000 1.205 151 P CA 0.127 63.176 63.100 -0.086 0.000 0.765 151 P CB 0.574 32.213 31.700 -0.103 0.000 0.828 152 L N 1.572 122.746 121.223 -0.081 0.000 2.357 152 L HA 0.356 4.706 4.340 0.017 0.000 0.211 152 L C 1.217 178.079 176.870 -0.014 0.000 1.075 152 L CA 0.704 55.546 54.840 0.003 0.000 0.830 152 L CB -0.122 41.969 42.059 0.055 0.000 0.996 152 L HN 0.557 nan 8.230 nan 0.000 0.467 153 G N 0.134 108.885 108.800 -0.081 0.000 2.523 153 G HA2 0.482 4.452 3.960 0.017 0.000 0.291 153 G HA3 0.482 4.452 3.960 0.017 0.000 0.291 153 G C -1.937 172.897 174.900 -0.111 0.000 1.450 153 G CA -0.585 44.477 45.100 -0.064 0.000 0.790 153 G HN -0.010 nan 8.290 nan 0.000 0.496 154 K N -0.335 120.023 120.400 -0.070 0.000 2.561 154 K HA 0.731 5.061 4.320 0.017 0.000 0.254 154 K C -0.344 176.242 176.600 -0.023 0.000 0.942 154 K CA -0.875 55.376 56.287 -0.060 0.000 0.818 154 K CB 2.110 34.571 32.500 -0.065 0.000 1.306 154 K HN 1.158 nan 8.250 nan 0.000 0.435 155 G N 1.049 109.852 108.800 0.005 0.000 3.042 155 G HA2 0.348 4.318 3.960 0.017 0.000 0.278 155 G HA3 0.348 4.318 3.960 0.017 0.000 0.278 155 G C -0.601 174.316 174.900 0.029 0.000 1.371 155 G CA -0.735 44.379 45.100 0.023 0.000 1.009 155 G HN 0.422 nan 8.290 nan 0.000 0.523 156 K N -0.475 119.917 120.400 -0.013 0.000 2.476 156 K HA 0.353 4.683 4.320 0.017 0.000 0.196 156 K C 1.022 177.536 176.600 -0.143 0.000 1.025 156 K CA 0.134 56.372 56.287 -0.083 0.000 1.138 156 K CB -0.471 31.945 32.500 -0.141 0.000 0.860 156 K HN 0.427 nan 8.250 nan 0.000 0.515 157 F N -1.095 118.872 119.950 0.028 0.000 2.446 157 F HA 0.277 4.813 4.527 0.015 0.000 0.292 157 F C 1.203 177.048 175.800 0.076 0.000 1.096 157 F CA 0.574 58.595 58.000 0.035 0.000 1.438 157 F CB 0.940 39.938 39.000 -0.002 0.000 1.107 157 F HN 0.104 nan 8.300 nan 0.000 0.546 158 G N -0.266 108.677 108.800 0.238 0.000 2.328 158 G HA2 0.118 4.087 3.960 0.017 0.000 0.299 158 G HA3 0.118 4.087 3.960 0.017 0.000 0.299 158 G C -1.913 173.034 174.900 0.078 0.000 1.435 158 G CA -1.090 44.121 45.100 0.185 0.000 0.865 158 G HN 0.035 nan 8.290 nan 0.000 0.601 159 N N -1.358 117.367 118.700 0.042 0.000 2.495 159 N HA 0.575 5.325 4.740 0.017 0.000 0.280 159 N C -0.475 174.887 175.510 -0.247 0.000 1.168 159 N CA -0.708 52.239 53.050 -0.173 0.000 0.978 159 N CB 2.346 40.598 38.487 -0.392 0.000 1.191 159 N HN 0.305 nan 8.380 nan 0.000 0.497 160 V N 1.943 121.653 119.914 -0.339 0.000 2.435 160 V HA 0.343 4.473 4.120 0.017 0.000 0.290 160 V C -1.009 174.850 176.094 -0.393 0.000 1.030 160 V CA -0.525 61.642 62.300 -0.222 0.000 0.881 160 V CB 0.150 31.924 31.823 -0.083 0.000 0.983 160 V HN 0.548 nan 8.190 nan 0.000 0.445 161 Y N 3.148 123.454 120.300 0.010 0.000 2.485 161 Y HA 0.595 5.154 4.550 0.015 0.000 0.345 161 Y C -0.054 175.825 175.900 -0.036 0.000 0.998 161 Y CA -1.100 56.999 58.100 -0.002 0.000 1.059 161 Y CB 1.749 40.211 38.460 0.002 0.000 1.234 161 Y HN 0.493 nan 8.280 nan 0.000 0.461 162 L N 2.699 123.973 121.223 0.085 0.000 2.453 162 L HA 0.562 4.912 4.340 0.017 0.000 0.272 162 L C -0.196 176.659 176.870 -0.025 0.000 1.182 162 L CA 0.342 55.137 54.840 -0.075 0.000 0.858 162 L CB -0.181 41.779 42.059 -0.165 0.000 1.120 162 L HN 0.754 nan 8.230 nan 0.000 0.474 163 A N 5.999 128.780 122.820 -0.064 0.000 2.498 163 A HA 0.808 5.138 4.320 0.017 0.000 0.298 163 A C -0.893 176.715 177.584 0.040 0.000 1.075 163 A CA -0.794 51.240 52.037 -0.004 0.000 0.714 163 A CB 1.305 20.267 19.000 -0.064 0.000 1.299 163 A HN 0.684 nan 8.150 nan 0.000 0.407 164 R N 1.298 121.872 120.500 0.124 0.000 2.476 164 R HA 0.298 4.648 4.340 0.017 0.000 0.305 164 R C -0.992 175.446 176.300 0.230 0.000 0.965 164 R CA -0.469 55.715 56.100 0.139 0.000 0.867 164 R CB 1.345 31.678 30.300 0.056 0.000 1.176 164 R HN 0.823 nan 8.270 nan 0.000 0.447 165 E N 4.117 124.456 120.200 0.232 0.000 2.265 165 E HA -0.007 4.353 4.350 0.017 0.000 0.272 165 E C 0.408 176.998 176.600 -0.018 0.000 1.067 165 E CA 0.234 56.644 56.400 0.017 0.000 0.900 165 E CB 0.699 30.405 29.700 0.010 0.000 1.017 165 E HN 0.583 nan 8.360 nan 0.000 0.431 166 R N 2.815 123.256 120.500 -0.098 0.000 2.105 166 R HA -0.209 4.141 4.340 0.017 0.000 0.239 166 R C 2.138 178.419 176.300 -0.032 0.000 1.135 166 R CA 1.642 57.710 56.100 -0.052 0.000 0.967 166 R CB -0.027 30.227 30.300 -0.077 0.000 0.861 166 R HN 0.636 nan 8.270 nan 0.000 0.442 167 Q N 0.395 120.173 119.800 -0.037 0.000 2.061 167 Q HA -0.097 4.253 4.340 0.017 0.000 0.195 167 Q C 1.896 177.902 176.000 0.009 0.000 0.967 167 Q CA 1.846 57.636 55.803 -0.022 0.000 0.829 167 Q CB 0.121 28.837 28.738 -0.038 0.000 0.900 167 Q HN 0.329 nan 8.270 nan 0.000 0.450 168 S N -0.709 115.016 115.700 0.040 0.000 2.478 168 S HA 0.099 4.579 4.470 0.017 0.000 0.222 168 S C 0.582 175.240 174.600 0.097 0.000 1.008 168 S CA 0.554 58.799 58.200 0.075 0.000 0.928 168 S CB 0.151 63.416 63.200 0.109 0.000 0.781 168 S HN 0.467 nan 8.310 nan 0.000 0.518 169 K N -0.813 119.638 120.400 0.086 0.000 3.512 169 K HA -0.176 4.154 4.320 0.017 0.000 0.309 169 K C -0.359 176.301 176.600 0.101 0.000 1.350 169 K CA 0.662 56.992 56.287 0.071 0.000 0.960 169 K CB -2.316 30.208 32.500 0.040 0.000 1.290 169 K HN 0.512 nan 8.250 nan 0.000 0.454 170 F N 2.203 122.156 119.950 0.005 0.000 2.543 170 F HA 0.148 4.684 4.527 0.016 0.000 0.375 170 F C 0.783 176.597 175.800 0.022 0.000 1.075 170 F CA -0.139 57.866 58.000 0.008 0.000 1.225 170 F CB 0.440 39.430 39.000 -0.017 0.000 1.099 170 F HN -0.066 nan 8.300 nan 0.000 0.561 171 I N 7.870 128.257 120.570 -0.306 0.000 2.365 171 I HA 0.323 4.503 4.170 0.017 0.000 0.291 171 I C -0.281 175.792 176.117 -0.075 0.000 1.004 171 I CA -0.496 60.707 61.300 -0.161 0.000 1.311 171 I CB 1.177 39.063 38.000 -0.190 0.000 1.401 171 I HN 0.609 nan 8.210 nan 0.000 0.491 172 L N 4.387 125.649 121.223 0.065 0.000 2.669 172 L HA 0.970 5.320 4.340 0.017 0.000 0.255 172 L C -0.899 176.026 176.870 0.091 0.000 1.123 172 L CA -0.964 54.002 54.840 0.210 0.000 0.941 172 L CB 1.693 43.932 42.059 0.300 0.000 1.552 172 L HN 0.457 nan 8.230 nan 0.000 0.394 173 A N 0.708 123.617 122.820 0.150 0.000 2.337 173 A HA 0.854 5.184 4.320 0.017 0.000 0.329 173 A C -1.042 176.560 177.584 0.029 0.000 1.146 173 A CA -0.454 51.636 52.037 0.088 0.000 0.800 173 A CB 1.210 20.301 19.000 0.152 0.000 1.220 173 A HN 0.667 nan 8.150 nan 0.000 0.472 174 L N 2.343 123.575 121.223 0.016 0.000 2.319 174 L HA 0.414 4.764 4.340 0.017 0.000 0.281 174 L C 0.095 177.014 176.870 0.081 0.000 1.005 174 L CA -0.393 54.446 54.840 -0.003 0.000 0.828 174 L CB 1.643 43.665 42.059 -0.062 0.000 1.227 174 L HN 0.768 nan 8.230 nan 0.000 0.415 175 K N 3.004 123.420 120.400 0.027 0.000 2.201 175 K HA 0.469 4.799 4.320 0.017 0.000 0.278 175 K C -1.060 175.509 176.600 -0.052 0.000 1.027 175 K CA -0.531 55.759 56.287 0.006 0.000 0.909 175 K CB 1.485 33.970 32.500 -0.025 0.000 1.062 175 K HN 0.298 nan 8.250 nan 0.000 0.465 176 V N 6.964 126.850 119.914 -0.047 0.000 2.294 176 V HA 0.272 4.402 4.120 0.017 0.000 0.272 176 V C -0.311 175.595 176.094 -0.314 0.000 1.027 176 V CA -0.751 61.385 62.300 -0.275 0.000 0.823 176 V CB 0.618 32.356 31.823 -0.143 0.000 1.030 176 V HN 0.655 nan 8.190 nan 0.000 0.457 177 L N 4.806 125.798 121.223 -0.385 0.000 2.309 177 L HA 0.589 4.939 4.340 0.017 0.000 0.282 177 L C -0.482 176.207 176.870 -0.302 0.000 1.036 177 L CA -0.358 54.358 54.840 -0.206 0.000 0.806 177 L CB 1.257 43.222 42.059 -0.157 0.000 1.220 177 L HN 0.370 nan 8.230 nan 0.000 0.429 178 F N 1.980 121.904 119.950 -0.042 0.000 2.410 178 F HA 0.248 4.782 4.527 0.013 0.000 0.348 178 F C 1.440 177.231 175.800 -0.015 0.000 1.106 178 F CA -0.239 57.739 58.000 -0.036 0.000 1.163 178 F CB 1.133 40.129 39.000 -0.007 0.000 1.129 178 F HN 0.451 nan 8.300 nan 0.000 0.516 179 K N 0.832 121.305 120.400 0.122 0.000 2.097 179 K HA -0.136 4.194 4.320 0.017 0.000 0.206 179 K C 1.903 178.559 176.600 0.094 0.000 1.049 179 K CA 1.789 58.117 56.287 0.067 0.000 0.933 179 K CB -0.219 32.301 32.500 0.032 0.000 0.717 179 K HN 0.690 nan 8.250 nan 0.000 0.442 180 T N 1.326 115.956 114.554 0.127 0.000 2.635 180 T HA -0.229 4.131 4.350 0.017 0.000 0.267 180 T C 1.872 176.621 174.700 0.082 0.000 1.040 180 T CA 1.633 63.785 62.100 0.085 0.000 1.156 180 T CB -0.230 68.674 68.868 0.061 0.000 0.863 180 T HN 0.216 nan 8.240 nan 0.000 0.430 181 Q N 0.326 120.197 119.800 0.119 0.000 2.096 181 Q HA 0.023 4.373 4.340 0.017 0.000 0.204 181 Q C 2.292 178.412 176.000 0.201 0.000 0.982 181 Q CA 1.267 57.145 55.803 0.123 0.000 0.850 181 Q CB -0.440 28.396 28.738 0.163 0.000 0.901 181 Q HN 0.493 nan 8.270 nan 0.000 0.422 182 L N 0.220 121.561 121.223 0.196 0.000 2.044 182 L HA -0.177 4.172 4.340 0.017 0.000 0.205 182 L C 2.333 179.258 176.870 0.090 0.000 1.075 182 L CA 1.612 56.538 54.840 0.144 0.000 0.747 182 L CB -0.641 41.430 42.059 0.020 0.000 0.903 182 L HN 0.370 nan 8.230 nan 0.000 0.435 183 E N 0.426 120.665 120.200 0.065 0.000 2.152 183 E HA -0.261 4.099 4.350 0.017 0.000 0.192 183 E C 2.019 178.651 176.600 0.053 0.000 0.983 183 E CA 0.889 57.317 56.400 0.047 0.000 0.818 183 E CB -0.258 29.460 29.700 0.030 0.000 0.758 183 E HN 0.343 nan 8.360 nan 0.000 0.467 184 K N 0.470 120.904 120.400 0.057 0.000 2.442 184 K HA 0.007 4.337 4.320 0.017 0.000 0.198 184 K C 1.502 178.136 176.600 0.057 0.000 1.042 184 K CA 0.861 57.174 56.287 0.044 0.000 0.958 184 K CB 0.062 32.578 32.500 0.027 0.000 0.766 184 K HN 0.230 nan 8.250 nan 0.000 0.474 185 A N -0.225 122.651 122.820 0.094 0.000 2.382 185 A HA 0.278 4.608 4.320 0.017 0.000 0.228 185 A C 0.822 178.478 177.584 0.121 0.000 1.217 185 A CA 0.393 52.503 52.037 0.122 0.000 0.923 185 A CB 0.310 19.434 19.000 0.208 0.000 0.979 185 A HN 0.287 nan 8.150 nan 0.000 0.515 186 G N 0.142 109.003 108.800 0.101 0.000 2.372 186 G HA2 -0.129 3.841 3.960 0.017 0.000 0.297 186 G HA3 -0.129 3.841 3.960 0.017 0.000 0.297 186 G C 0.621 175.626 174.900 0.176 0.000 1.005 186 G CA 0.874 46.047 45.100 0.122 0.000 1.173 186 G HN 1.617 nan 8.290 nan 0.000 0.511 187 V N -3.429 116.512 119.914 0.044 0.000 3.432 187 V HA 0.355 4.485 4.120 0.017 0.000 0.298 187 V C 1.661 177.589 176.094 -0.277 0.000 1.464 187 V CA 1.164 63.336 62.300 -0.213 0.000 1.046 187 V CB 0.207 31.829 31.823 -0.334 0.000 0.887 187 V HN 0.400 nan 8.190 nan 0.000 0.441 188 E N 1.871 122.031 120.200 -0.068 0.000 2.171 188 E HA -0.260 4.100 4.350 0.017 0.000 0.197 188 E C 2.043 178.593 176.600 -0.084 0.000 0.997 188 E CA 1.958 58.308 56.400 -0.083 0.000 0.810 188 E CB -0.273 29.415 29.700 -0.020 0.000 0.738 188 E HN 0.982 nan 8.360 nan 0.000 0.467 189 H N 0.352 119.352 119.070 -0.117 0.000 2.395 189 H HA -0.002 4.563 4.556 0.015 0.000 0.299 189 H C 1.618 176.876 175.328 -0.118 0.000 1.070 189 H CA 1.005 56.995 56.048 -0.096 0.000 1.356 189 H CB -0.348 29.377 29.762 -0.062 0.000 1.401 189 H HN 0.205 nan 8.280 nan 0.000 0.524 190 Q N 0.361 119.696 119.800 -0.775 0.000 2.119 190 Q HA -0.044 4.306 4.340 0.017 0.000 0.201 190 Q C 2.497 178.267 176.000 -0.382 0.000 0.972 190 Q CA 1.138 56.597 55.803 -0.573 0.000 0.847 190 Q CB 0.013 28.294 28.738 -0.763 0.000 0.903 190 Q HN 0.263 nan 8.270 nan 0.000 0.433 191 L N 1.109 122.104 121.223 -0.379 0.000 2.027 191 L HA -0.187 4.163 4.340 0.017 0.000 0.206 191 L C 2.628 179.352 176.870 -0.244 0.000 1.074 191 L CA 2.457 57.110 54.840 -0.313 0.000 0.745 191 L CB -0.796 41.069 42.059 -0.323 0.000 0.898 191 L HN 0.098 nan 8.230 nan 0.000 0.433 192 R N 0.135 120.512 120.500 -0.206 0.000 2.096 192 R HA -0.150 4.200 4.340 0.017 0.000 0.235 192 R C 2.426 178.675 176.300 -0.086 0.000 1.127 192 R CA 1.829 57.837 56.100 -0.152 0.000 0.968 192 R CB -1.438 28.810 30.300 -0.087 0.000 0.861 192 R HN 0.626 nan 8.270 nan 0.000 0.440 193 R N 0.027 120.484 120.500 -0.071 0.000 2.090 193 R HA -0.097 4.253 4.340 0.017 0.000 0.228 193 R C 2.321 178.613 176.300 -0.013 0.000 1.110 193 R CA 1.606 57.700 56.100 -0.010 0.000 0.973 193 R CB -0.233 30.071 30.300 0.007 0.000 0.869 193 R HN 0.711 nan 8.270 nan 0.000 0.440 194 E N 0.101 120.261 120.200 -0.067 0.000 2.017 194 E HA -0.173 4.187 4.350 0.017 0.000 0.193 194 E C 1.851 178.427 176.600 -0.041 0.000 0.997 194 E CA 1.767 58.142 56.400 -0.041 0.000 0.804 194 E CB -0.003 29.651 29.700 -0.076 0.000 0.757 194 E HN 0.197 nan 8.360 nan 0.000 0.448 195 V N 1.727 121.601 119.914 -0.066 0.000 2.317 195 V HA -0.300 3.830 4.120 0.017 0.000 0.251 195 V C 2.513 178.603 176.094 -0.007 0.000 1.065 195 V CA 2.396 64.677 62.300 -0.032 0.000 1.049 195 V CB -0.662 31.118 31.823 -0.071 0.000 0.651 195 V HN 0.415 nan 8.190 nan 0.000 0.450 196 E N -0.142 120.061 120.200 0.004 0.000 2.047 196 E HA -0.195 4.165 4.350 0.017 0.000 0.191 196 E C 2.252 178.889 176.600 0.062 0.000 0.987 196 E CA 1.564 57.986 56.400 0.036 0.000 0.799 196 E CB -0.138 29.610 29.700 0.080 0.000 0.752 196 E HN 0.615 nan 8.360 nan 0.000 0.449 197 I N 1.158 121.772 120.570 0.073 0.000 2.208 197 I HA -0.279 3.901 4.170 0.017 0.000 0.245 197 I C 2.406 178.490 176.117 -0.056 0.000 1.097 197 I CA 1.051 62.388 61.300 0.061 0.000 1.363 197 I CB -0.218 37.768 38.000 -0.024 0.000 1.051 197 I HN 0.143 nan 8.210 nan 0.000 0.413 198 Q N 0.232 119.960 119.800 -0.119 0.000 2.482 198 Q HA -0.047 4.303 4.340 0.017 0.000 0.209 198 Q C 2.184 178.118 176.000 -0.110 0.000 0.961 198 Q CA 1.154 56.863 55.803 -0.157 0.000 0.945 198 Q CB 0.062 28.719 28.738 -0.136 0.000 1.012 198 Q HN 0.603 nan 8.270 nan 0.000 0.515 199 S N -1.010 114.598 115.700 -0.155 0.000 2.527 199 S HA -0.027 4.452 4.470 0.017 0.000 0.222 199 S C 1.304 175.716 174.600 -0.313 0.000 0.985 199 S CA 0.329 58.386 58.200 -0.238 0.000 0.921 199 S CB -0.038 62.969 63.200 -0.321 0.000 0.772 199 S HN 0.376 nan 8.310 nan 0.000 0.529 200 H N 0.538 119.623 119.070 0.026 0.000 2.615 200 H HA 0.416 4.982 4.556 0.017 0.000 0.275 200 H C 0.329 175.710 175.328 0.089 0.000 0.981 200 H CA -0.125 55.953 56.048 0.049 0.000 1.252 200 H CB 0.049 29.834 29.762 0.040 0.000 1.447 200 H HN 0.331 nan 8.280 nan 0.000 0.498 201 L N 3.217 124.536 121.223 0.159 0.000 2.361 201 L HA 0.186 4.536 4.340 0.017 0.000 0.278 201 L C 0.075 177.041 176.870 0.160 0.000 1.113 201 L CA 0.092 55.077 54.840 0.241 0.000 0.849 201 L CB 0.378 42.476 42.059 0.065 0.000 1.155 201 L HN -0.108 nan 8.230 nan 0.000 0.452 202 R N 3.793 124.400 120.500 0.178 0.000 2.500 202 R HA 0.459 4.809 4.340 0.017 0.000 0.299 202 R C -1.156 174.982 176.300 -0.270 0.000 1.038 202 R CA -0.630 55.460 56.100 -0.017 0.000 0.903 202 R CB 1.823 32.141 30.300 0.030 0.000 1.177 202 R HN 0.600 nan 8.270 nan 0.000 0.455 203 H N 3.746 122.616 119.070 -0.333 0.000 3.038 203 H HA 0.227 4.793 4.556 0.016 0.000 0.362 203 H C -1.988 173.239 175.328 -0.169 0.000 1.167 203 H CA -1.381 54.432 56.048 -0.392 0.000 1.197 203 H CB 2.972 32.393 29.762 -0.567 0.000 1.840 203 H HN 0.159 nan 8.280 nan 0.000 0.540 204 P HA -0.052 nan 4.420 nan 0.000 0.225 204 P C -0.015 177.308 177.300 0.039 0.000 1.148 204 P CA 1.034 64.050 63.100 -0.140 0.000 0.779 204 P CB 0.385 31.958 31.700 -0.211 0.000 0.780 205 N N -0.714 118.146 118.700 0.268 0.000 2.238 205 N HA 0.237 4.987 4.740 0.017 0.000 0.222 205 N C -0.050 175.556 175.510 0.161 0.000 1.133 205 N CA -0.129 53.049 53.050 0.214 0.000 0.854 205 N CB 0.236 38.860 38.487 0.229 0.000 1.041 205 N HN 0.156 nan 8.380 nan 0.000 0.510 206 I N 1.141 121.808 120.570 0.162 0.000 2.418 206 I HA 0.227 4.407 4.170 0.017 0.000 0.287 206 I C -0.597 175.580 176.117 0.099 0.000 1.008 206 I CA -1.089 60.306 61.300 0.159 0.000 1.104 206 I CB 1.838 39.944 38.000 0.176 0.000 1.264 206 I HN -0.043 nan 8.210 nan 0.000 0.438 207 L N 6.963 128.249 121.223 0.105 0.000 2.490 207 L HA 0.165 4.515 4.340 0.017 0.000 0.274 207 L C 0.342 177.204 176.870 -0.014 0.000 1.201 207 L CA 0.372 55.240 54.840 0.046 0.000 0.869 207 L CB 0.046 42.141 42.059 0.059 0.000 1.123 207 L HN 0.470 nan 8.230 nan 0.000 0.484 208 R N 5.285 125.701 120.500 -0.140 0.000 2.390 208 R HA 0.296 4.646 4.340 0.017 0.000 0.291 208 R C -0.743 175.335 176.300 -0.370 0.000 1.070 208 R CA -0.446 55.450 56.100 -0.340 0.000 1.014 208 R CB 0.695 30.571 30.300 -0.706 0.000 1.007 208 R HN 0.660 nan 8.270 nan 0.000 0.466 209 L N 4.444 125.515 121.223 -0.254 0.000 2.272 209 L HA 0.220 4.570 4.340 0.017 0.000 0.284 209 L C 0.312 177.111 176.870 -0.118 0.000 1.045 209 L CA -0.316 54.443 54.840 -0.135 0.000 0.842 209 L CB 0.514 42.552 42.059 -0.035 0.000 1.224 209 L HN 0.691 nan 8.230 nan 0.000 0.430 210 Y N 3.734 124.073 120.300 0.064 0.000 2.373 210 Y HA 0.132 4.691 4.550 0.016 0.000 0.293 210 Y C 1.543 177.507 175.900 0.106 0.000 1.129 210 Y CA 0.673 58.811 58.100 0.063 0.000 1.226 210 Y CB 0.450 38.926 38.460 0.026 0.000 1.000 210 Y HN 0.683 nan 8.280 nan 0.000 0.549 211 G N -1.495 107.467 108.800 0.270 0.000 2.333 211 G HA2 0.318 4.288 3.960 0.017 0.000 0.288 211 G HA3 0.318 4.288 3.960 0.017 0.000 0.288 211 G C -2.103 173.002 174.900 0.342 0.000 1.286 211 G CA -0.443 44.833 45.100 0.294 0.000 0.865 211 G HN 0.090 nan 8.290 nan 0.000 0.506 212 Y N -1.377 119.071 120.300 0.246 0.000 2.670 212 Y HA 0.873 5.431 4.550 0.015 0.000 0.334 212 Y C -1.132 175.008 175.900 0.400 0.000 1.185 212 Y CA -1.883 56.343 58.100 0.211 0.000 1.053 212 Y CB 1.541 40.062 38.460 0.102 0.000 1.298 212 Y HN 1.594 nan 8.280 nan 0.000 0.459 213 F N -0.464 119.636 119.950 0.249 0.000 2.719 213 F HA 0.704 5.241 4.527 0.016 0.000 0.309 213 F C -1.603 174.421 175.800 0.373 0.000 1.138 213 F CA -0.948 57.125 58.000 0.123 0.000 0.943 213 F CB 1.582 40.631 39.000 0.080 0.000 1.304 213 F HN 0.945 nan 8.300 nan 0.000 0.445 214 H N -0.403 118.919 119.070 0.421 0.000 2.834 214 H HA 0.762 5.327 4.556 0.016 0.000 0.369 214 H C -1.806 173.736 175.328 0.357 0.000 1.174 214 H CA -0.679 55.558 56.048 0.315 0.000 1.165 214 H CB 2.405 32.299 29.762 0.219 0.000 1.820 214 H HN 0.794 nan 8.280 nan 0.000 0.558 215 D N 0.407 121.085 120.400 0.464 0.000 2.831 215 D HA 0.344 4.994 4.640 0.017 0.000 0.240 215 D C 1.333 177.801 176.300 0.281 0.000 1.183 215 D CA -0.149 54.063 54.000 0.353 0.000 1.079 215 D CB 0.043 41.044 40.800 0.335 0.000 1.262 215 D HN 0.521 nan 8.370 nan 0.000 0.634 216 A N -0.712 122.228 122.820 0.200 0.000 1.877 216 A HA -0.037 4.293 4.320 0.017 0.000 0.216 216 A C 1.935 179.592 177.584 0.121 0.000 1.186 216 A CA 2.693 54.819 52.037 0.147 0.000 0.620 216 A CB -1.130 17.944 19.000 0.123 0.000 0.822 216 A HN 0.599 nan 8.150 nan 0.000 0.443 217 T N -1.359 113.266 114.554 0.118 0.000 3.000 217 T HA 0.235 4.595 4.350 0.017 0.000 0.248 217 T C 0.775 175.486 174.700 0.019 0.000 1.034 217 T CA 0.090 62.257 62.100 0.112 0.000 1.060 217 T CB 0.190 69.168 68.868 0.182 0.000 0.983 217 T HN 0.402 nan 8.240 nan 0.000 0.482 218 R N 0.727 121.162 120.500 -0.109 0.000 2.803 218 R HA 0.735 5.085 4.340 0.017 0.000 0.276 218 R C -1.435 174.644 176.300 -0.369 0.000 0.978 218 R CA -0.754 55.087 56.100 -0.431 0.000 0.939 218 R CB 2.122 31.899 30.300 -0.872 0.000 1.179 218 R HN -0.043 nan 8.270 nan 0.000 0.472 219 V N 2.018 121.657 119.914 -0.458 0.000 2.547 219 V HA 0.393 4.523 4.120 0.017 0.000 0.299 219 V C -1.062 174.656 176.094 -0.627 0.000 1.040 219 V CA -0.758 61.347 62.300 -0.325 0.000 0.913 219 V CB 1.153 32.874 31.823 -0.171 0.000 0.992 219 V HN 0.587 nan 8.190 nan 0.000 0.449 220 Y N 3.929 123.990 120.300 -0.399 0.000 2.326 220 Y HA 0.600 5.159 4.550 0.016 0.000 0.331 220 Y C -0.073 175.611 175.900 -0.360 0.000 0.962 220 Y CA -0.683 57.086 58.100 -0.552 0.000 1.167 220 Y CB 1.430 39.159 38.460 -1.218 0.000 1.148 220 Y HN 0.410 nan 8.280 nan 0.000 0.463 221 L N 5.211 126.388 121.223 -0.077 0.000 2.292 221 L HA 0.481 4.831 4.340 0.017 0.000 0.284 221 L C -0.377 176.497 176.870 0.006 0.000 1.065 221 L CA -0.538 54.303 54.840 0.001 0.000 0.806 221 L CB 1.051 43.098 42.059 -0.020 0.000 1.175 221 L HN 0.583 nan 8.230 nan 0.000 0.431 222 I N 4.991 125.598 120.570 0.061 0.000 2.306 222 I HA 0.329 4.509 4.170 0.017 0.000 0.288 222 I C -0.266 175.943 176.117 0.153 0.000 1.036 222 I CA -0.050 61.279 61.300 0.047 0.000 1.221 222 I CB 0.788 38.797 38.000 0.014 0.000 1.385 222 I HN 0.417 nan 8.210 nan 0.000 0.472 223 L N 5.149 126.461 121.223 0.149 0.000 2.319 223 L HA 0.448 4.798 4.340 0.017 0.000 0.267 223 L C 0.377 177.416 176.870 0.281 0.000 1.011 223 L CA -0.809 54.115 54.840 0.139 0.000 0.818 223 L CB 1.735 43.843 42.059 0.082 0.000 1.316 223 L HN 0.505 nan 8.230 nan 0.000 0.432 224 E N 0.987 121.286 120.200 0.165 0.000 2.415 224 E HA -0.047 4.313 4.350 0.017 0.000 0.263 224 E C -1.335 175.423 176.600 0.262 0.000 0.995 224 E CA -0.104 56.475 56.400 0.299 0.000 0.915 224 E CB 0.574 30.340 29.700 0.111 0.000 0.951 224 E HN 0.441 nan 8.360 nan 0.000 0.449 225 Y N 3.174 123.566 120.300 0.153 0.000 2.335 225 Y HA 0.366 4.926 4.550 0.017 0.000 0.331 225 Y C -0.619 175.315 175.900 0.055 0.000 1.094 225 Y CA -0.736 57.411 58.100 0.078 0.000 1.253 225 Y CB 0.830 39.320 38.460 0.050 0.000 1.203 225 Y HN 0.534 nan 8.280 nan 0.000 0.508 226 A N 8.685 131.326 122.820 -0.298 0.000 2.322 226 A HA 0.395 4.725 4.320 0.017 0.000 0.327 226 A C -2.236 174.925 177.584 -0.705 0.000 1.394 226 A CA -1.748 50.062 52.037 -0.379 0.000 0.921 226 A CB 0.321 19.235 19.000 -0.143 0.000 1.153 226 A HN 0.760 nan 8.150 nan 0.000 0.523 227 P HA -0.083 nan 4.420 nan 0.000 0.220 227 P C 0.782 177.926 177.300 -0.261 0.000 1.148 227 P CA 0.708 63.365 63.100 -0.739 0.000 0.803 227 P CB 0.257 31.710 31.700 -0.412 0.000 0.782 228 L N -1.926 119.185 121.223 -0.187 0.000 2.628 228 L HA 0.358 4.708 4.340 0.017 0.000 0.229 228 L C 1.372 178.214 176.870 -0.047 0.000 1.137 228 L CA 0.579 55.369 54.840 -0.082 0.000 0.909 228 L CB -1.098 40.922 42.059 -0.064 0.000 1.137 228 L HN 0.067 nan 8.230 nan 0.000 0.470 229 G N -0.448 108.318 108.800 -0.057 0.000 2.553 229 G HA2 -0.271 3.699 3.960 0.017 0.000 0.242 229 G HA3 -0.271 3.699 3.960 0.017 0.000 0.242 229 G C 0.079 174.981 174.900 0.003 0.000 1.277 229 G CA -0.174 44.926 45.100 -0.000 0.000 0.910 229 G HN 0.395 nan 8.290 nan 0.000 0.576 230 T N -2.027 112.555 114.554 0.046 0.000 2.909 230 T HA 0.594 4.954 4.350 0.017 0.000 0.286 230 T C 1.524 176.270 174.700 0.076 0.000 1.002 230 T CA 0.241 62.379 62.100 0.063 0.000 1.074 230 T CB 1.790 70.733 68.868 0.124 0.000 0.984 230 T HN 1.297 nan 8.240 nan 0.000 0.495 231 V N 1.735 121.677 119.914 0.046 0.000 2.469 231 V HA -0.138 3.992 4.120 0.017 0.000 0.251 231 V C 2.029 178.247 176.094 0.207 0.000 1.064 231 V CA 1.818 64.164 62.300 0.077 0.000 1.066 231 V CB -1.405 30.412 31.823 -0.010 0.000 0.667 231 V HN 0.954 nan 8.190 nan 0.000 0.461 232 Y N 1.233 121.581 120.300 0.081 0.000 2.128 232 Y HA -0.278 4.283 4.550 0.018 0.000 0.284 232 Y C 2.800 178.747 175.900 0.078 0.000 1.154 232 Y CA 2.316 60.464 58.100 0.079 0.000 1.149 232 Y CB -0.200 38.288 38.460 0.047 0.000 0.976 232 Y HN 0.046 nan 8.280 nan 0.000 0.505 233 R N 0.094 120.703 120.500 0.181 0.000 2.115 233 R HA -0.180 4.170 4.340 0.017 0.000 0.230 233 R C 2.158 178.485 176.300 0.046 0.000 1.111 233 R CA 1.617 57.769 56.100 0.087 0.000 0.976 233 R CB -0.201 30.189 30.300 0.150 0.000 0.870 233 R HN 0.436 nan 8.270 nan 0.000 0.445 234 E N 0.306 120.571 120.200 0.108 0.000 2.152 234 E HA -0.162 4.198 4.350 0.017 0.000 0.192 234 E C 1.719 178.470 176.600 0.252 0.000 0.983 234 E CA 0.730 57.234 56.400 0.174 0.000 0.818 234 E CB -0.117 29.699 29.700 0.193 0.000 0.758 234 E HN 0.230 nan 8.360 nan 0.000 0.467 235 L N 0.622 121.933 121.223 0.146 0.000 2.156 235 L HA -0.044 4.306 4.340 0.017 0.000 0.208 235 L C 2.054 178.828 176.870 -0.160 0.000 1.095 235 L CA 1.649 56.397 54.840 -0.153 0.000 0.770 235 L CB -0.372 41.500 42.059 -0.311 0.000 0.914 235 L HN 0.178 nan 8.230 nan 0.000 0.439 236 Q N -0.642 119.050 119.800 -0.179 0.000 2.124 236 Q HA -0.254 4.096 4.340 0.017 0.000 0.202 236 Q C 2.141 178.100 176.000 -0.069 0.000 0.977 236 Q CA 1.767 57.471 55.803 -0.165 0.000 0.850 236 Q CB -0.098 28.515 28.738 -0.207 0.000 0.901 236 Q HN 0.505 nan 8.270 nan 0.000 0.429 237 K N 0.475 120.862 120.400 -0.021 0.000 2.007 237 K HA -0.147 4.183 4.320 0.017 0.000 0.206 237 K C 1.689 178.301 176.600 0.020 0.000 1.047 237 K CA 0.949 57.242 56.287 0.011 0.000 0.937 237 K CB 0.095 32.617 32.500 0.036 0.000 0.718 237 K HN 0.077 nan 8.250 nan 0.000 0.438 238 L N 0.993 122.249 121.223 0.055 0.000 2.492 238 L HA 0.078 4.428 4.340 0.017 0.000 0.223 238 L C 1.380 178.253 176.870 0.004 0.000 1.132 238 L CA 0.979 55.862 54.840 0.071 0.000 0.850 238 L CB 0.222 42.410 42.059 0.217 0.000 0.966 238 L HN 0.312 nan 8.230 nan 0.000 0.454 239 S N -0.942 114.727 115.700 -0.052 0.000 1.619 239 S HA -0.259 4.221 4.470 0.017 0.000 0.235 239 S C 0.693 175.208 174.600 -0.141 0.000 0.805 239 S CA 1.971 60.118 58.200 -0.089 0.000 1.403 239 S CB -0.536 62.626 63.200 -0.064 0.000 1.782 239 S HN 0.667 nan 8.310 nan 0.000 0.524 240 R N -0.420 120.005 120.500 -0.125 0.000 2.752 240 R HA 0.677 5.027 4.340 0.017 0.000 0.271 240 R C -1.764 174.537 176.300 0.001 0.000 1.026 240 R CA -0.799 55.198 56.100 -0.171 0.000 0.901 240 R CB 0.481 30.732 30.300 -0.080 0.000 1.243 240 R HN 0.159 nan 8.270 nan 0.000 0.463 241 F N 1.308 121.285 119.950 0.046 0.000 2.422 241 F HA 0.235 4.772 4.527 0.016 0.000 0.333 241 F C 0.454 176.268 175.800 0.023 0.000 1.095 241 F CA -1.338 56.663 58.000 0.001 0.000 1.038 241 F CB 1.128 40.102 39.000 -0.042 0.000 1.156 241 F HN 0.636 nan 8.300 nan 0.000 0.483 242 D N 0.188 120.693 120.400 0.175 0.000 2.363 242 D HA -0.009 4.641 4.640 0.017 0.000 0.240 242 D C 0.917 177.284 176.300 0.112 0.000 1.236 242 D CA -0.180 53.877 54.000 0.096 0.000 0.927 242 D CB 0.552 41.361 40.800 0.014 0.000 1.150 242 D HN 0.684 nan 8.370 nan 0.000 0.458 243 E N -0.969 119.295 120.200 0.107 0.000 2.160 243 E HA -0.296 4.064 4.350 0.017 0.000 0.195 243 E C 1.805 178.320 176.600 -0.141 0.000 0.991 243 E CA 1.291 57.750 56.400 0.098 0.000 0.810 243 E CB 0.044 29.798 29.700 0.090 0.000 0.742 243 E HN 0.644 nan 8.360 nan 0.000 0.466 244 Q N 0.312 120.019 119.800 -0.155 0.000 2.083 244 Q HA -0.190 4.160 4.340 0.017 0.000 0.198 244 Q C 2.237 178.080 176.000 -0.262 0.000 0.969 244 Q CA 1.502 57.171 55.803 -0.224 0.000 0.838 244 Q CB -0.049 28.579 28.738 -0.183 0.000 0.900 244 Q HN 0.195 nan 8.270 nan 0.000 0.436 245 R N -0.720 119.607 120.500 -0.289 0.000 2.153 245 R HA 0.002 4.352 4.340 0.017 0.000 0.218 245 R C 1.748 177.695 176.300 -0.589 0.000 1.072 245 R CA 1.489 57.259 56.100 -0.550 0.000 0.990 245 R CB -0.383 29.505 30.300 -0.687 0.000 0.889 245 R HN 0.063 nan 8.270 nan 0.000 0.452 246 T N 1.371 115.837 114.554 -0.147 0.000 2.643 246 T HA -0.073 4.287 4.350 0.017 0.000 0.264 246 T C 2.030 176.868 174.700 0.229 0.000 1.045 246 T CA 1.784 64.017 62.100 0.222 0.000 1.155 246 T CB -0.338 68.837 68.868 0.510 0.000 0.863 246 T HN 0.496 nan 8.240 nan 0.000 0.420 247 A N 1.161 124.000 122.820 0.032 0.000 1.972 247 A HA -0.096 4.233 4.320 0.017 0.000 0.219 247 A C 2.506 180.080 177.584 -0.017 0.000 1.169 247 A CA 1.943 53.959 52.037 -0.034 0.000 0.635 247 A CB -1.094 17.628 19.000 -0.462 0.000 0.810 247 A HN 0.512 nan 8.150 nan 0.000 0.446 248 T N -1.068 113.414 114.554 -0.120 0.000 2.737 248 T HA -0.121 4.239 4.350 0.017 0.000 0.265 248 T C 1.749 176.465 174.700 0.026 0.000 1.038 248 T CA 1.533 63.566 62.100 -0.113 0.000 1.144 248 T CB -0.430 68.292 68.868 -0.244 0.000 0.866 248 T HN 0.487 nan 8.240 nan 0.000 0.434 249 Y N 1.377 121.676 120.300 -0.002 0.000 2.145 249 Y HA -0.039 4.522 4.550 0.017 0.000 0.286 249 Y C 2.454 178.447 175.900 0.155 0.000 1.145 249 Y CA -0.339 57.794 58.100 0.055 0.000 1.148 249 Y CB -0.895 37.584 38.460 0.031 0.000 0.981 249 Y HN 0.138 nan 8.280 nan 0.000 0.507 250 I N -0.528 120.275 120.570 0.388 0.000 2.335 250 I HA -0.269 3.911 4.170 0.017 0.000 0.251 250 I C 2.118 178.345 176.117 0.184 0.000 1.129 250 I CA 1.584 63.058 61.300 0.290 0.000 1.402 250 I CB -1.708 36.480 38.000 0.314 0.000 1.069 250 I HN 0.213 nan 8.210 nan 0.000 0.424 251 T N 0.561 115.207 114.554 0.154 0.000 2.737 251 T HA -0.144 4.216 4.350 0.017 0.000 0.265 251 T C 1.795 176.558 174.700 0.104 0.000 1.038 251 T CA 1.256 63.420 62.100 0.108 0.000 1.144 251 T CB -0.162 68.749 68.868 0.071 0.000 0.866 251 T HN 0.412 nan 8.240 nan 0.000 0.434 252 E N 0.643 120.915 120.200 0.120 0.000 2.077 252 E HA -0.103 4.257 4.350 0.017 0.000 0.193 252 E C 2.132 178.789 176.600 0.094 0.000 0.989 252 E CA 0.765 57.236 56.400 0.119 0.000 0.800 252 E CB -0.238 29.544 29.700 0.136 0.000 0.746 252 E HN 0.190 nan 8.360 nan 0.000 0.452 253 L N 0.899 122.181 121.223 0.098 0.000 2.056 253 L HA -0.076 4.274 4.340 0.017 0.000 0.207 253 L C 2.176 179.049 176.870 0.005 0.000 1.078 253 L CA 1.887 56.753 54.840 0.043 0.000 0.749 253 L CB -0.584 41.514 42.059 0.065 0.000 0.901 253 L HN 0.028 nan 8.230 nan 0.000 0.433 254 A N -0.623 122.220 122.820 0.037 0.000 1.930 254 A HA -0.171 4.158 4.320 0.017 0.000 0.217 254 A C 2.057 179.638 177.584 -0.004 0.000 1.175 254 A CA 1.580 53.627 52.037 0.017 0.000 0.627 254 A CB -0.681 18.354 19.000 0.057 0.000 0.815 254 A HN 0.573 nan 8.150 nan 0.000 0.443 255 N N 0.678 119.394 118.700 0.026 0.000 2.120 255 N HA -0.110 4.640 4.740 0.017 0.000 0.188 255 N C 1.909 177.325 175.510 -0.158 0.000 1.024 255 N CA 1.595 54.665 53.050 0.033 0.000 0.852 255 N CB -0.604 37.973 38.487 0.150 0.000 1.003 255 N HN 0.460 nan 8.380 nan 0.000 0.424 256 A N 1.284 123.973 122.820 -0.218 0.000 1.877 256 A HA -0.053 4.277 4.320 0.017 0.000 0.216 256 A C 2.392 179.861 177.584 -0.192 0.000 1.186 256 A CA 0.979 52.796 52.037 -0.367 0.000 0.620 256 A CB -0.762 18.158 19.000 -0.134 0.000 0.822 256 A HN 0.213 nan 8.150 nan 0.000 0.443 257 L N -0.900 120.216 121.223 -0.178 0.000 2.093 257 L HA -0.124 4.226 4.340 0.017 0.000 0.208 257 L C 2.880 179.489 176.870 -0.434 0.000 1.085 257 L CA 1.297 55.939 54.840 -0.331 0.000 0.755 257 L CB -0.448 41.387 42.059 -0.373 0.000 0.904 257 L HN 0.486 nan 8.230 nan 0.000 0.435 258 S N -0.674 114.905 115.700 -0.201 0.000 2.370 258 S HA -0.279 4.201 4.470 0.017 0.000 0.226 258 S C 2.039 176.650 174.600 0.020 0.000 1.033 258 S CA 1.493 59.658 58.200 -0.058 0.000 1.011 258 S CB -0.324 62.891 63.200 0.024 0.000 0.852 258 S HN 0.491 nan 8.310 nan 0.000 0.457 259 Y N 1.212 121.445 120.300 -0.111 0.000 2.163 259 Y HA -0.150 4.410 4.550 0.016 0.000 0.288 259 Y C 2.646 178.545 175.900 -0.002 0.000 1.136 259 Y CA 1.609 59.681 58.100 -0.047 0.000 1.147 259 Y CB -0.962 37.425 38.460 -0.121 0.000 0.987 259 Y HN 0.379 nan 8.280 nan 0.000 0.509 260 C N 0.273 119.575 119.300 0.003 0.000 2.413 260 C HA -0.235 4.235 4.460 0.017 0.000 0.276 260 C C 2.530 177.572 174.990 0.086 0.000 1.236 260 C CA 1.794 60.830 59.018 0.029 0.000 1.735 260 C CB -1.633 26.222 27.740 0.192 0.000 2.031 260 C HN 0.658 nan 8.230 nan 0.000 0.474 261 H N 0.469 119.538 119.070 -0.003 0.000 2.491 261 H HA -0.104 4.462 4.556 0.016 0.000 0.290 261 H C 2.447 177.759 175.328 -0.027 0.000 1.050 261 H CA 1.205 57.255 56.048 0.003 0.000 1.309 261 H CB 0.034 29.815 29.762 0.031 0.000 1.392 261 H HN 0.632 nan 8.280 nan 0.000 0.554 262 S N 1.242 116.968 115.700 0.044 0.000 2.355 262 S HA -0.108 4.372 4.470 0.017 0.000 0.222 262 S C 1.669 176.235 174.600 -0.057 0.000 1.031 262 S CA 0.731 58.919 58.200 -0.021 0.000 0.993 262 S CB 0.039 63.199 63.200 -0.067 0.000 0.859 262 S HN 0.215 nan 8.310 nan 0.000 0.453 263 K N 0.804 121.127 120.400 -0.128 0.000 2.546 263 K HA 0.238 4.568 4.320 0.017 0.000 0.198 263 K C 0.574 177.185 176.600 0.018 0.000 1.028 263 K CA 0.161 56.394 56.287 -0.089 0.000 1.150 263 K CB -0.358 32.042 32.500 -0.167 0.000 0.876 263 K HN 0.338 nan 8.250 nan 0.000 0.508 264 R N -0.017 120.505 120.500 0.036 0.000 3.953 264 R HA -0.135 4.215 4.340 0.017 0.000 0.340 264 R C -0.977 175.342 176.300 0.031 0.000 1.195 264 R CA 0.473 56.613 56.100 0.067 0.000 0.929 264 R CB -2.688 27.678 30.300 0.110 0.000 1.402 264 R HN 0.049 nan 8.270 nan 0.000 0.540 265 V N 2.795 122.707 119.914 -0.002 0.000 2.432 265 V HA 0.360 4.490 4.120 0.017 0.000 0.271 265 V C 1.047 177.228 176.094 0.145 0.000 1.046 265 V CA 0.034 62.300 62.300 -0.057 0.000 0.945 265 V CB 0.894 32.699 31.823 -0.030 0.000 0.992 265 V HN 0.273 nan 8.190 nan 0.000 0.471 266 I N 1.259 121.887 120.570 0.097 0.000 2.404 266 I HA 0.493 4.673 4.170 0.017 0.000 0.293 266 I C 1.102 177.329 176.117 0.182 0.000 0.992 266 I CA -0.582 60.824 61.300 0.176 0.000 1.149 266 I CB 1.393 39.437 38.000 0.073 0.000 1.315 266 I HN 0.561 nan 8.210 nan 0.000 0.446 267 H N 5.961 125.099 119.070 0.112 0.000 2.307 267 H HA 0.051 4.617 4.556 0.017 0.000 0.303 267 H C 1.022 176.339 175.328 -0.019 0.000 1.073 267 H CA 2.086 58.112 56.048 -0.036 0.000 1.338 267 H CB 0.393 30.052 29.762 -0.172 0.000 1.389 267 H HN 0.850 nan 8.280 nan 0.000 0.503 268 R N -0.961 119.625 120.500 0.143 0.000 3.749 268 R HA -0.176 4.174 4.340 0.017 0.000 0.476 268 R C -0.305 176.011 176.300 0.026 0.000 0.814 268 R CA 1.330 57.452 56.100 0.035 0.000 1.494 268 R CB -1.321 28.971 30.300 -0.014 0.000 2.164 268 R HN 0.330 nan 8.270 nan 0.000 0.473 269 D N 0.137 120.651 120.400 0.190 0.000 2.819 269 D HA 0.199 4.849 4.640 0.017 0.000 0.326 269 D C -0.447 175.942 176.300 0.148 0.000 1.408 269 D CA -0.236 53.833 54.000 0.115 0.000 0.811 269 D CB 0.374 41.217 40.800 0.071 0.000 1.148 269 D HN 0.074 nan 8.370 nan 0.000 0.457 270 I N 2.654 123.246 120.570 0.037 0.000 2.587 270 I HA 0.138 4.318 4.170 0.017 0.000 0.284 270 I C 0.626 176.545 176.117 -0.330 0.000 1.134 270 I CA 0.508 61.682 61.300 -0.210 0.000 1.410 270 I CB -0.247 37.647 38.000 -0.178 0.000 1.392 270 I HN 0.202 nan 8.210 nan 0.000 0.545 271 K N 6.476 126.619 120.400 -0.428 0.000 2.660 271 K HA 0.382 4.712 4.320 0.017 0.000 0.285 271 K C -3.049 173.341 176.600 -0.349 0.000 0.997 271 K CA -1.225 54.599 56.287 -0.771 0.000 0.861 271 K CB 1.354 33.271 32.500 -0.972 0.000 1.469 271 K HN -0.087 nan 8.250 nan 0.000 0.395 272 P HA -0.225 nan 4.420 nan 0.000 0.218 272 P C 0.690 178.049 177.300 0.098 0.000 1.148 272 P CA 1.391 64.544 63.100 0.087 0.000 0.822 272 P CB 0.106 31.964 31.700 0.263 0.000 0.784 273 E N -0.606 119.602 120.200 0.013 0.000 2.418 273 E HA -0.100 4.260 4.350 0.017 0.000 0.197 273 E C 0.603 177.173 176.600 -0.049 0.000 1.026 273 E CA 0.857 57.223 56.400 -0.057 0.000 0.862 273 E CB -1.123 28.432 29.700 -0.241 0.000 0.799 273 E HN 0.451 nan 8.360 nan 0.000 0.518 274 N N 0.392 119.054 118.700 -0.064 0.000 2.214 274 N HA 0.219 4.969 4.740 0.017 0.000 0.214 274 N C -0.631 174.836 175.510 -0.071 0.000 1.132 274 N CA -0.168 52.851 53.050 -0.053 0.000 0.856 274 N CB 0.557 39.020 38.487 -0.041 0.000 1.020 274 N HN -0.011 nan 8.380 nan 0.000 0.509 275 L N 1.678 122.868 121.223 -0.055 0.000 2.333 275 L HA 0.554 4.904 4.340 0.017 0.000 0.280 275 L C -0.647 176.192 176.870 -0.051 0.000 1.004 275 L CA -0.577 54.224 54.840 -0.065 0.000 0.820 275 L CB 1.626 43.647 42.059 -0.064 0.000 1.247 275 L HN -0.117 nan 8.230 nan 0.000 0.416 276 L N 3.733 124.922 121.223 -0.057 0.000 2.279 276 L HA 0.660 5.010 4.340 0.017 0.000 0.262 276 L C -0.800 176.025 176.870 -0.075 0.000 1.019 276 L CA -0.940 53.871 54.840 -0.048 0.000 0.823 276 L CB 2.412 44.455 42.059 -0.026 0.000 1.358 276 L HN 0.449 nan 8.230 nan 0.000 0.432 277 L N 0.630 121.808 121.223 -0.075 0.000 2.349 277 L HA 0.540 4.890 4.340 0.017 0.000 0.278 277 L C 0.542 177.358 176.870 -0.090 0.000 0.996 277 L CA -0.515 54.281 54.840 -0.074 0.000 0.825 277 L CB 1.653 43.675 42.059 -0.061 0.000 1.243 277 L HN 0.669 nan 8.230 nan 0.000 0.412 278 G N 0.601 109.361 108.800 -0.067 0.000 2.684 278 G HA2 0.159 4.129 3.960 0.017 0.000 0.255 278 G HA3 0.159 4.129 3.960 0.017 0.000 0.255 278 G C 1.036 175.886 174.900 -0.083 0.000 1.219 278 G CA 0.166 45.220 45.100 -0.078 0.000 0.901 278 G HN 0.764 nan 8.290 nan 0.000 0.548 279 S N -0.652 114.997 115.700 -0.087 0.000 2.442 279 S HA -0.124 4.356 4.470 0.017 0.000 0.236 279 S C 1.312 175.884 174.600 -0.047 0.000 1.007 279 S CA 1.076 59.233 58.200 -0.072 0.000 0.965 279 S CB -0.120 63.044 63.200 -0.061 0.000 0.773 279 S HN 0.591 nan 8.310 nan 0.000 0.504 280 N N 1.242 119.919 118.700 -0.038 0.000 2.295 280 N HA 0.216 4.966 4.740 0.017 0.000 0.221 280 N C 0.956 176.447 175.510 -0.032 0.000 1.129 280 N CA 0.493 53.523 53.050 -0.032 0.000 0.836 280 N CB 0.480 38.951 38.487 -0.027 0.000 1.040 280 N HN 0.654 nan 8.380 nan 0.000 0.494 281 G N 2.177 110.959 108.800 -0.031 0.000 2.155 281 G HA2 -0.287 3.683 3.960 0.017 0.000 0.257 281 G HA3 -0.287 3.683 3.960 0.017 0.000 0.257 281 G C 0.045 174.961 174.900 0.027 0.000 0.983 281 G CA 0.340 45.430 45.100 -0.015 0.000 0.676 281 G HN 0.548 nan 8.290 nan 0.000 0.528 282 E N 0.649 120.859 120.200 0.016 0.000 2.313 282 E HA 0.441 4.801 4.350 0.017 0.000 0.276 282 E C 0.411 177.035 176.600 0.040 0.000 1.031 282 E CA -0.962 55.464 56.400 0.043 0.000 0.857 282 E CB 1.699 31.411 29.700 0.020 0.000 1.040 282 E HN 0.526 nan 8.360 nan 0.000 0.408 283 L N 2.902 124.168 121.223 0.072 0.000 2.453 283 L HA 0.133 4.482 4.340 0.017 0.000 0.272 283 L C -0.297 176.577 176.870 0.007 0.000 1.182 283 L CA 0.154 54.987 54.840 -0.010 0.000 0.858 283 L CB 0.254 42.304 42.059 -0.014 0.000 1.120 283 L HN 0.497 nan 8.230 nan 0.000 0.474 284 K N 6.871 127.260 120.400 -0.018 0.000 2.507 284 K HA 0.387 4.717 4.320 0.017 0.000 0.252 284 K C -0.881 175.718 176.600 -0.001 0.000 0.943 284 K CA -0.714 55.581 56.287 0.014 0.000 0.808 284 K CB 2.441 34.953 32.500 0.019 0.000 1.142 284 K HN 0.569 nan 8.250 nan 0.000 0.426 285 I N 2.355 122.933 120.570 0.013 0.000 2.529 285 I HA 0.271 4.451 4.170 0.017 0.000 0.284 285 I C -0.478 175.685 176.117 0.077 0.000 1.082 285 I CA 0.188 61.466 61.300 -0.037 0.000 1.406 285 I CB 0.718 38.626 38.000 -0.152 0.000 1.405 285 I HN 0.885 nan 8.210 nan 0.000 0.548 286 A N 5.027 127.865 122.820 0.030 0.000 2.486 286 A HA 0.503 4.833 4.320 0.017 0.000 0.289 286 A C -0.564 177.085 177.584 0.109 0.000 1.176 286 A CA -0.406 51.703 52.037 0.120 0.000 0.757 286 A CB 1.091 20.132 19.000 0.069 0.000 1.337 286 A HN 0.772 nan 8.150 nan 0.000 0.423 287 D N -1.278 119.202 120.400 0.133 0.000 3.729 287 D HA -0.146 4.504 4.640 0.017 0.000 0.242 287 D C -0.841 175.400 176.300 -0.099 0.000 1.091 287 D CA 0.593 54.624 54.000 0.052 0.000 1.096 287 D CB -1.059 39.756 40.800 0.025 0.000 0.901 287 D HN 0.438 nan 8.370 nan 0.000 0.416 288 F N 0.510 120.417 119.950 -0.073 0.000 2.663 288 F HA 0.314 4.850 4.527 0.016 0.000 0.299 288 F C 2.222 177.898 175.800 -0.206 0.000 1.143 288 F CA 0.343 58.239 58.000 -0.173 0.000 1.387 288 F CB 0.487 39.442 39.000 -0.074 0.000 1.019 288 F HN 0.366 nan 8.300 nan 0.000 0.523 289 G N -0.757 107.959 108.800 -0.140 0.000 2.422 289 G HA2 -0.259 3.711 3.960 0.017 0.000 0.218 289 G HA3 -0.259 3.711 3.960 0.017 0.000 0.218 289 G C 1.083 175.751 174.900 -0.386 0.000 1.140 289 G CA 0.204 45.121 45.100 -0.305 0.000 0.775 289 G HN 0.519 nan 8.290 nan 0.000 0.545 290 W N 1.887 123.061 121.300 -0.210 0.000 3.330 290 W HA 0.362 5.033 4.660 0.017 0.000 0.348 290 W C 1.111 177.534 176.519 -0.160 0.000 1.205 290 W CA -0.246 56.996 57.345 -0.171 0.000 1.841 290 W CB 0.377 29.741 29.460 -0.159 0.000 1.084 290 W HN 0.119 nan 8.180 nan 0.000 0.665 291 S N 0.643 116.347 115.700 0.006 0.000 2.601 291 S HA 0.682 5.162 4.470 0.017 0.000 0.271 291 S C -0.104 174.529 174.600 0.055 0.000 1.305 291 S CA -0.581 57.631 58.200 0.020 0.000 1.022 291 S CB 1.560 64.812 63.200 0.087 0.000 0.940 291 S HN 0.090 nan 8.310 nan 0.000 0.525 292 V N -1.039 118.904 119.914 0.047 0.000 3.182 292 V HA 0.641 4.771 4.120 0.017 0.000 0.308 292 V C -1.382 174.674 176.094 -0.063 0.000 1.240 292 V CA -1.295 61.037 62.300 0.054 0.000 1.063 292 V CB 0.822 32.721 31.823 0.127 0.000 1.076 292 V HN 0.992 nan 8.190 nan 0.000 0.446 293 H N 0.863 119.968 119.070 0.059 0.000 2.502 293 H HA 0.816 5.381 4.556 0.016 0.000 0.327 293 H C 0.512 175.848 175.328 0.013 0.000 1.099 293 H CA 0.694 56.764 56.048 0.035 0.000 1.323 293 H CB 1.502 31.275 29.762 0.018 0.000 1.450 293 H HN 1.164 nan 8.280 nan 0.000 0.502 294 A N 4.491 127.362 122.820 0.085 0.000 2.354 294 A HA 0.445 4.775 4.320 0.017 0.000 0.269 294 A C -2.072 175.517 177.584 0.009 0.000 1.109 294 A CA -1.227 50.821 52.037 0.018 0.000 0.800 294 A CB -0.146 18.840 19.000 -0.024 0.000 1.045 294 A HN 0.570 nan 8.150 nan 0.000 0.489 295 P HA 0.660 nan 4.420 nan 0.000 0.284 295 P C -0.349 176.875 177.300 -0.126 0.000 1.287 295 P CA -0.466 62.583 63.100 -0.086 0.000 0.824 295 P CB 1.711 33.356 31.700 -0.092 0.000 1.180 305 T N -0.782 113.837 114.554 0.108 0.000 2.734 305 T HA 0.247 4.607 4.350 0.017 0.000 0.314 305 T C 1.141 175.866 174.700 0.042 0.000 1.057 305 T CA 0.162 62.319 62.100 0.095 0.000 1.047 305 T CB 0.341 69.257 68.868 0.080 0.000 0.991 305 T HN 0.488 nan 8.240 nan 0.000 0.540 306 L N 1.681 122.871 121.223 -0.055 0.000 2.592 306 L HA 0.240 4.590 4.340 0.017 0.000 0.227 306 L C 2.037 178.823 176.870 -0.139 0.000 1.127 306 L CA 0.914 55.663 54.840 -0.152 0.000 0.884 306 L CB -0.536 41.313 42.059 -0.349 0.000 1.065 306 L HN 0.680 nan 8.230 nan 0.000 0.457 307 D N -0.539 119.768 120.400 -0.155 0.000 2.172 307 D HA -0.260 4.390 4.640 0.017 0.000 0.196 307 D C 1.229 177.247 176.300 -0.469 0.000 0.999 307 D CA 1.809 55.586 54.000 -0.371 0.000 0.856 307 D CB 0.060 40.494 40.800 -0.610 0.000 0.934 307 D HN 0.437 nan 8.370 nan 0.000 0.453 308 Y N -0.352 119.968 120.300 0.035 0.000 2.458 308 Y HA 0.281 4.841 4.550 0.016 0.000 0.256 308 Y C 0.862 176.835 175.900 0.121 0.000 1.159 308 Y CA -0.291 57.856 58.100 0.079 0.000 1.261 308 Y CB 0.349 38.817 38.460 0.014 0.000 1.119 308 Y HN -0.208 nan 8.280 nan 0.000 0.524 309 L N 4.200 125.464 121.223 0.069 0.000 2.305 309 L HA 0.306 4.656 4.340 0.017 0.000 0.281 309 L C -2.135 174.480 176.870 -0.424 0.000 1.085 309 L CA -2.106 52.646 54.840 -0.147 0.000 0.813 309 L CB 0.917 42.839 42.059 -0.229 0.000 1.157 309 L HN -0.138 nan 8.230 nan 0.000 0.436 310 P HA 0.174 nan 4.420 nan 0.000 0.274 310 P C -2.365 174.272 177.300 -1.106 0.000 1.256 310 P CA -1.553 60.577 63.100 -1.618 0.000 0.795 310 P CB 0.232 31.188 31.700 -1.240 0.000 1.038 311 P HA -0.200 nan 4.420 nan 0.000 0.215 311 P C 1.576 178.513 177.300 -0.605 0.000 1.157 311 P CA 1.769 64.355 63.100 -0.857 0.000 0.874 311 P CB -0.294 30.789 31.700 -1.028 0.000 0.790 312 E N -0.603 119.267 120.200 -0.550 0.000 2.265 312 E HA -0.193 4.167 4.350 0.017 0.000 0.196 312 E C 1.914 178.371 176.600 -0.238 0.000 0.996 312 E CA 1.193 57.406 56.400 -0.312 0.000 0.832 312 E CB -1.014 28.554 29.700 -0.220 0.000 0.756 312 E HN 0.301 nan 8.360 nan 0.000 0.491 313 M N 0.992 120.375 119.600 -0.361 0.000 2.325 313 M HA 0.089 4.579 4.480 0.017 0.000 0.265 313 M C 2.486 178.629 176.300 -0.261 0.000 1.094 313 M CA 0.848 55.943 55.300 -0.343 0.000 1.161 313 M CB -0.030 32.278 32.600 -0.486 0.000 1.358 313 M HN 0.189 nan 8.290 nan 0.000 0.446 314 I N -1.961 118.408 120.570 -0.335 0.000 2.614 314 I HA -0.136 4.044 4.170 0.017 0.000 0.258 314 I C 0.771 176.828 176.117 -0.099 0.000 1.189 314 I CA 1.434 62.575 61.300 -0.266 0.000 1.462 314 I CB -0.517 37.171 38.000 -0.521 0.000 1.092 314 I HN 0.249 nan 8.210 nan 0.000 0.442 315 E N 1.553 121.668 120.200 -0.141 0.000 2.403 315 E HA 0.208 4.568 4.350 0.017 0.000 0.188 315 E C 1.275 177.882 176.600 0.012 0.000 1.056 315 E CA 0.333 56.726 56.400 -0.012 0.000 0.892 315 E CB 0.259 29.922 29.700 -0.062 0.000 1.049 315 E HN 0.688 nan 8.360 nan 0.000 0.465 316 G N 2.272 111.075 108.800 0.005 0.000 2.225 316 G HA2 -0.358 3.612 3.960 0.017 0.000 0.267 316 G HA3 -0.358 3.612 3.960 0.017 0.000 0.267 316 G C 0.212 175.134 174.900 0.037 0.000 1.024 316 G CA 0.631 45.749 45.100 0.030 0.000 0.784 316 G HN 0.214 nan 8.290 nan 0.000 0.507 317 R N -1.592 118.926 120.500 0.030 0.000 2.719 317 R HA 0.759 5.109 4.340 0.017 0.000 0.233 317 R C 0.647 176.989 176.300 0.069 0.000 1.257 317 R CA -1.053 55.064 56.100 0.028 0.000 1.109 317 R CB 0.370 30.666 30.300 -0.008 0.000 1.447 317 R HN 0.242 nan 8.270 nan 0.000 0.537 318 M N 2.161 121.761 119.600 0.000 0.000 2.238 318 M HA 0.098 4.588 4.480 0.017 0.000 0.347 318 M C -0.782 175.500 176.300 -0.030 0.000 1.173 318 M CA 0.688 55.940 55.300 -0.080 0.000 1.147 318 M CB 0.501 33.054 32.600 -0.077 0.000 1.547 318 M HN 0.598 nan 8.290 nan 0.000 0.455 319 H N 1.514 120.550 119.070 -0.057 0.000 3.037 319 H HA 0.622 5.188 4.556 0.016 0.000 0.355 319 H C -1.783 173.511 175.328 -0.057 0.000 1.263 319 H CA -0.873 55.131 56.048 -0.073 0.000 1.129 319 H CB 0.931 30.635 29.762 -0.097 0.000 1.861 319 H HN 0.717 nan 8.280 nan 0.000 0.546 320 D N 0.725 121.170 120.400 0.075 0.000 3.124 320 D HA 0.085 4.735 4.640 0.017 0.000 0.238 320 D C 0.734 177.023 176.300 -0.018 0.000 1.319 320 D CA -0.462 53.541 54.000 0.006 0.000 1.057 320 D CB 0.141 40.919 40.800 -0.037 0.000 1.244 320 D HN 0.456 nan 8.370 nan 0.000 0.634 321 E N -0.163 119.956 120.200 -0.135 0.000 2.110 321 E HA -0.080 4.280 4.350 0.017 0.000 0.193 321 E C 1.653 178.192 176.600 -0.102 0.000 0.988 321 E CA 1.136 57.339 56.400 -0.328 0.000 0.804 321 E CB -0.123 29.238 29.700 -0.564 0.000 0.745 321 E HN 0.248 nan 8.360 nan 0.000 0.458 322 K N 0.495 120.882 120.400 -0.022 0.000 2.442 322 K HA -0.110 4.220 4.320 0.017 0.000 0.200 322 K C 1.912 178.555 176.600 0.071 0.000 1.045 322 K CA 0.439 56.755 56.287 0.049 0.000 0.937 322 K CB -0.503 32.020 32.500 0.038 0.000 0.757 322 K HN 0.112 nan 8.250 nan 0.000 0.474 323 V N 1.909 121.842 119.914 0.032 0.000 2.287 323 V HA -0.254 3.876 4.120 0.017 0.000 0.248 323 V C 1.692 177.851 176.094 0.108 0.000 1.053 323 V CA 2.025 64.330 62.300 0.008 0.000 1.027 323 V CB -0.315 31.472 31.823 -0.059 0.000 0.646 323 V HN 0.270 nan 8.190 nan 0.000 0.447 324 D N -0.361 120.127 120.400 0.148 0.000 2.178 324 D HA -0.091 4.558 4.640 0.017 0.000 0.202 324 D C 2.109 178.509 176.300 0.168 0.000 0.974 324 D CA 0.742 54.850 54.000 0.181 0.000 0.841 324 D CB -0.128 40.846 40.800 0.290 0.000 0.953 324 D HN 0.217 nan 8.370 nan 0.000 0.478 325 L N 0.212 121.548 121.223 0.188 0.000 2.093 325 L HA -0.135 4.215 4.340 0.017 0.000 0.208 325 L C 2.283 179.242 176.870 0.149 0.000 1.085 325 L CA 1.092 56.024 54.840 0.153 0.000 0.755 325 L CB -1.058 41.092 42.059 0.151 0.000 0.904 325 L HN 0.344 nan 8.230 nan 0.000 0.435 326 W N 0.896 122.190 121.300 -0.011 0.000 2.354 326 W HA -0.191 4.478 4.660 0.016 0.000 0.315 326 W C 2.410 178.907 176.519 -0.036 0.000 1.206 326 W CA 1.615 58.938 57.345 -0.038 0.000 1.290 326 W CB -0.380 29.039 29.460 -0.069 0.000 1.152 326 W HN 0.104 nan 8.180 nan 0.000 0.489 327 S N 1.609 117.479 115.700 0.283 0.000 2.383 327 S HA -0.255 4.225 4.470 0.017 0.000 0.229 327 S C 1.911 176.515 174.600 0.006 0.000 1.030 327 S CA 1.675 59.977 58.200 0.170 0.000 1.002 327 S CB -0.823 62.476 63.200 0.165 0.000 0.829 327 S HN 0.388 nan 8.310 nan 0.000 0.467 328 L N 1.212 122.430 121.223 -0.009 0.000 2.083 328 L HA -0.060 4.290 4.340 0.017 0.000 0.209 328 L C 2.256 179.057 176.870 -0.116 0.000 1.083 328 L CA 1.516 56.325 54.840 -0.051 0.000 0.752 328 L CB -0.702 41.356 42.059 -0.002 0.000 0.899 328 L HN 0.392 nan 8.230 nan 0.000 0.433 329 G N -1.347 107.348 108.800 -0.175 0.000 2.403 329 G HA2 -0.151 3.818 3.960 0.017 0.000 0.216 329 G HA3 -0.151 3.818 3.960 0.017 0.000 0.216 329 G C 1.464 176.144 174.900 -0.367 0.000 1.154 329 G CA 0.755 45.688 45.100 -0.278 0.000 0.784 329 G HN 0.280 nan 8.290 nan 0.000 0.538 330 V N 0.838 120.509 119.914 -0.404 0.000 2.358 330 V HA -0.094 4.036 4.120 0.017 0.000 0.246 330 V C 2.846 178.812 176.094 -0.214 0.000 1.047 330 V CA 1.166 63.240 62.300 -0.376 0.000 1.035 330 V CB -0.376 31.292 31.823 -0.258 0.000 0.658 330 V HN 0.317 nan 8.190 nan 0.000 0.452 331 L N -0.753 120.346 121.223 -0.207 0.000 1.994 331 L HA -0.269 4.081 4.340 0.017 0.000 0.208 331 L C 2.733 179.230 176.870 -0.621 0.000 1.071 331 L CA 2.055 56.609 54.840 -0.477 0.000 0.745 331 L CB -0.640 41.086 42.059 -0.556 0.000 0.892 331 L HN 0.494 nan 8.230 nan 0.000 0.431 332 C N -0.730 118.388 119.300 -0.302 0.000 2.385 332 C HA -0.306 4.163 4.460 0.017 0.000 0.275 332 C C 2.804 177.788 174.990 -0.010 0.000 1.207 332 C CA 1.323 60.304 59.018 -0.061 0.000 1.760 332 C CB -0.837 26.880 27.740 -0.037 0.000 2.051 332 C HN 0.584 nan 8.230 nan 0.000 0.467 333 Y N 1.330 121.503 120.300 -0.211 0.000 2.145 333 Y HA -0.171 4.389 4.550 0.016 0.000 0.286 333 Y C 2.463 178.293 175.900 -0.118 0.000 1.145 333 Y CA 2.507 60.495 58.100 -0.187 0.000 1.148 333 Y CB -0.602 37.634 38.460 -0.374 0.000 0.981 333 Y HN 0.544 nan 8.280 nan 0.000 0.507 334 E N -0.837 119.403 120.200 0.067 0.000 2.152 334 E HA -0.171 4.189 4.350 0.017 0.000 0.192 334 E C 1.901 178.551 176.600 0.083 0.000 0.983 334 E CA 1.091 57.525 56.400 0.057 0.000 0.818 334 E CB -0.353 29.371 29.700 0.039 0.000 0.758 334 E HN 0.390 nan 8.360 nan 0.000 0.467 335 F N 0.985 120.936 119.950 0.002 0.000 2.095 335 F HA -0.151 4.386 4.527 0.016 0.000 0.298 335 F C 2.120 177.904 175.800 -0.027 0.000 1.104 335 F CA 0.994 58.978 58.000 -0.027 0.000 1.232 335 F CB -0.756 38.422 39.000 0.296 0.000 0.987 335 F HN 0.112 nan 8.300 nan 0.000 0.475 336 L N -1.380 119.982 121.223 0.232 0.000 2.095 336 L HA -0.099 4.251 4.340 0.017 0.000 0.204 336 L C 2.182 179.148 176.870 0.160 0.000 1.080 336 L CA 0.537 55.489 54.840 0.188 0.000 0.759 336 L CB -0.520 41.618 42.059 0.131 0.000 0.914 336 L HN -0.104 nan 8.230 nan 0.000 0.439 337 V N -0.879 119.029 119.914 -0.011 0.000 2.825 337 V HA 0.196 4.326 4.120 0.017 0.000 0.246 337 V C 1.613 177.737 176.094 0.050 0.000 1.068 337 V CA 1.166 63.480 62.300 0.025 0.000 1.088 337 V CB 0.053 31.653 31.823 -0.373 0.000 0.733 337 V HN 0.645 nan 8.190 nan 0.000 0.468 338 G N 0.877 109.670 108.800 -0.011 0.000 2.157 338 G HA2 -0.233 3.737 3.960 0.017 0.000 0.239 338 G HA3 -0.233 3.737 3.960 0.017 0.000 0.239 338 G C 0.052 174.944 174.900 -0.014 0.000 0.982 338 G CA 0.335 45.410 45.100 -0.042 0.000 0.650 338 G HN 0.682 nan 8.290 nan 0.000 0.527 339 M N -2.002 117.612 119.600 0.024 0.000 2.534 339 M HA 0.726 5.216 4.480 0.017 0.000 0.280 339 M C -3.280 173.065 176.300 0.074 0.000 1.217 339 M CA -2.284 53.035 55.300 0.032 0.000 0.893 339 M CB 2.314 34.924 32.600 0.018 0.000 1.730 339 M HN -0.082 nan 8.290 nan 0.000 0.483 340 P HA 0.319 nan 4.420 nan 0.000 0.277 340 P C -2.324 174.736 177.300 -0.400 0.000 1.240 340 P CA -1.229 61.760 63.100 -0.185 0.000 0.798 340 P CB 0.303 31.800 31.700 -0.339 0.000 0.979 341 P HA -0.066 nan 4.420 nan 0.000 0.222 341 P C 0.373 176.986 177.300 -1.145 0.000 1.147 341 P CA 1.484 63.637 63.100 -1.579 0.000 0.790 341 P CB -0.161 30.030 31.700 -2.514 0.000 0.780 342 F N -0.775 118.948 119.950 -0.379 0.000 2.683 342 F HA 0.303 4.840 4.527 0.016 0.000 0.306 342 F C 0.977 176.661 175.800 -0.194 0.000 1.102 342 F CA -1.197 56.662 58.000 -0.236 0.000 1.244 342 F CB -0.452 38.430 39.000 -0.196 0.000 1.029 342 F HN -0.165 nan 8.300 nan 0.000 0.545 343 E N 2.057 122.189 120.200 -0.112 0.000 2.529 343 E HA 0.335 4.695 4.350 0.017 0.000 0.259 343 E C -0.177 176.365 176.600 -0.096 0.000 0.966 343 E CA 0.102 56.437 56.400 -0.109 0.000 0.937 343 E CB 0.575 30.197 29.700 -0.130 0.000 0.923 343 E HN 0.338 nan 8.360 nan 0.000 0.468 344 A N 4.208 126.970 122.820 -0.096 0.000 2.569 344 A HA 0.329 4.659 4.320 0.017 0.000 0.290 344 A C -0.223 177.292 177.584 -0.114 0.000 1.136 344 A CA -0.665 51.316 52.037 -0.093 0.000 0.710 344 A CB 1.105 20.101 19.000 -0.007 0.000 1.303 344 A HN 0.827 nan 8.150 nan 0.000 0.413 345 H N 0.078 119.168 119.070 0.032 0.000 2.535 345 H HA 0.061 4.627 4.556 0.016 0.000 0.273 345 H C 0.688 176.046 175.328 0.050 0.000 0.983 345 H CA 1.803 57.873 56.048 0.037 0.000 1.238 345 H CB 0.300 30.081 29.762 0.031 0.000 1.412 345 H HN 0.772 nan 8.280 nan 0.000 0.562 346 T N -3.822 110.824 114.554 0.153 0.000 2.907 346 T HA 0.117 4.476 4.350 0.017 0.000 0.292 346 T C 0.909 175.700 174.700 0.152 0.000 1.043 346 T CA -0.928 61.258 62.100 0.145 0.000 1.003 346 T CB 1.756 70.699 68.868 0.125 0.000 1.084 346 T HN 0.122 nan 8.240 nan 0.000 0.483 347 Y N 1.927 122.251 120.300 0.040 0.000 2.151 347 Y HA -0.239 4.321 4.550 0.017 0.000 0.284 347 Y C 2.490 178.425 175.900 0.058 0.000 1.166 347 Y CA 1.975 60.100 58.100 0.041 0.000 1.163 347 Y CB -0.120 38.354 38.460 0.024 0.000 0.974 347 Y HN 0.746 nan 8.280 nan 0.000 0.511 348 Q N 0.204 120.160 119.800 0.261 0.000 2.083 348 Q HA -0.143 4.207 4.340 0.017 0.000 0.198 348 Q C 2.114 178.172 176.000 0.098 0.000 0.969 348 Q CA 1.897 57.797 55.803 0.161 0.000 0.838 348 Q CB -0.108 28.695 28.738 0.109 0.000 0.900 348 Q HN 0.589 nan 8.270 nan 0.000 0.436 349 E N -0.336 119.913 120.200 0.082 0.000 2.058 349 E HA -0.179 4.181 4.350 0.017 0.000 0.194 349 E C 1.966 178.591 176.600 0.042 0.000 0.997 349 E CA 1.636 58.073 56.400 0.062 0.000 0.801 349 E CB -0.157 29.579 29.700 0.060 0.000 0.746 349 E HN 0.320 nan 8.360 nan 0.000 0.450 350 T N 0.602 115.162 114.554 0.011 0.000 2.684 350 T HA -0.239 4.120 4.350 0.017 0.000 0.267 350 T C 1.631 176.276 174.700 -0.092 0.000 1.036 350 T CA 1.486 63.561 62.100 -0.042 0.000 1.148 350 T CB -0.544 68.266 68.868 -0.096 0.000 0.863 350 T HN 0.290 nan 8.240 nan 0.000 0.436 351 Y N 1.946 122.101 120.300 -0.242 0.000 2.128 351 Y HA -0.196 4.364 4.550 0.016 0.000 0.284 351 Y C 2.695 178.498 175.900 -0.161 0.000 1.154 351 Y CA 1.371 59.319 58.100 -0.253 0.000 1.149 351 Y CB -0.069 38.247 38.460 -0.239 0.000 0.976 351 Y HN 0.004 nan 8.280 nan 0.000 0.505 352 R N -0.212 120.389 120.500 0.168 0.000 2.083 352 R HA -0.187 4.163 4.340 0.017 0.000 0.237 352 R C 2.343 178.641 176.300 -0.004 0.000 1.137 352 R CA 1.682 57.840 56.100 0.096 0.000 0.951 352 R CB -0.263 30.088 30.300 0.083 0.000 0.851 352 R HN 0.335 nan 8.270 nan 0.000 0.434 353 R N 0.417 120.910 120.500 -0.012 0.000 2.092 353 R HA -0.066 4.283 4.340 0.017 0.000 0.231 353 R C 2.302 178.498 176.300 -0.173 0.000 1.119 353 R CA 1.133 57.246 56.100 0.023 0.000 0.970 353 R CB -0.420 29.972 30.300 0.152 0.000 0.864 353 R HN 0.305 nan 8.270 nan 0.000 0.440 354 I N 0.966 121.262 120.570 -0.458 0.000 2.202 354 I HA -0.253 3.927 4.170 0.017 0.000 0.242 354 I C 2.463 178.294 176.117 -0.476 0.000 1.091 354 I CA 1.600 62.404 61.300 -0.827 0.000 1.368 354 I CB -0.382 37.171 38.000 -0.745 0.000 1.058 354 I HN 0.151 nan 8.210 nan 0.000 0.410 355 S N 0.909 116.388 115.700 -0.368 0.000 2.402 355 S HA -0.112 4.368 4.470 0.017 0.000 0.229 355 S C 1.954 176.561 174.600 0.010 0.000 1.021 355 S CA 0.720 58.807 58.200 -0.188 0.000 0.974 355 S CB -0.424 62.656 63.200 -0.200 0.000 0.800 355 S HN 0.415 nan 8.310 nan 0.000 0.484 356 R N 0.753 121.238 120.500 -0.025 0.000 2.317 356 R HA 0.315 4.665 4.340 0.017 0.000 0.208 356 R C -0.029 176.319 176.300 0.079 0.000 0.914 356 R CA 0.346 56.454 56.100 0.013 0.000 1.060 356 R CB -0.037 30.266 30.300 0.005 0.000 1.015 356 R HN 0.227 nan 8.270 nan 0.000 0.498 357 V N 2.048 122.033 119.914 0.118 0.000 5.616 357 V HA -0.252 3.878 4.120 0.017 0.000 0.301 357 V C -0.424 175.927 176.094 0.428 0.000 0.564 357 V CA 1.291 63.797 62.300 0.344 0.000 0.653 357 V CB -1.861 30.213 31.823 0.418 0.000 0.372 357 V HN 0.449 nan 8.190 nan 0.000 1.029 358 E N 1.239 121.665 120.200 0.377 0.000 1.936 358 E HA 0.542 4.902 4.350 0.017 0.000 0.267 358 E C -0.203 176.528 176.600 0.219 0.000 1.076 358 E CA -0.240 56.278 56.400 0.196 0.000 0.870 358 E CB 0.526 30.291 29.700 0.108 0.000 1.093 358 E HN 0.731 nan 8.360 nan 0.000 0.411 359 F N -0.507 119.371 119.950 -0.121 0.000 2.599 359 F HA 0.660 5.197 4.527 0.017 0.000 0.311 359 F C -0.506 175.064 175.800 -0.384 0.000 1.076 359 F CA -1.003 56.750 58.000 -0.411 0.000 0.937 359 F CB 1.490 39.962 39.000 -0.880 0.000 1.282 359 F HN 0.001 nan 8.300 nan 0.000 0.460 360 T N -0.569 113.824 114.554 -0.268 0.000 2.916 360 T HA 0.704 5.064 4.350 0.017 0.000 0.292 360 T C -1.155 173.442 174.700 -0.171 0.000 1.055 360 T CA -0.706 61.241 62.100 -0.255 0.000 1.009 360 T CB 1.599 70.396 68.868 -0.118 0.000 1.118 360 T HN 0.521 nan 8.240 nan 0.000 0.497 361 F N 1.647 121.624 119.950 0.046 0.000 2.399 361 F HA 0.576 5.113 4.527 0.017 0.000 0.334 361 F C -1.811 173.887 175.800 -0.170 0.000 1.097 361 F CA -1.969 56.009 58.000 -0.036 0.000 1.076 361 F CB 0.695 39.642 39.000 -0.090 0.000 1.162 361 F HN 0.429 nan 8.300 nan 0.000 0.495 362 P HA 0.106 nan 4.420 nan 0.000 0.276 362 P C 0.302 177.381 177.300 -0.369 0.000 1.252 362 P CA -0.326 62.593 63.100 -0.301 0.000 0.802 362 P CB 0.763 32.135 31.700 -0.547 0.000 1.035 363 D N 0.283 120.566 120.400 -0.196 0.000 2.158 363 D HA -0.186 4.464 4.640 0.017 0.000 0.197 363 D C 1.405 177.651 176.300 -0.090 0.000 0.995 363 D CA 1.440 55.391 54.000 -0.083 0.000 0.846 363 D CB -0.277 40.542 40.800 0.033 0.000 0.941 363 D HN 0.485 nan 8.370 nan 0.000 0.456 364 F N -0.466 119.482 119.950 -0.004 0.000 2.661 364 F HA 0.190 4.727 4.527 0.016 0.000 0.298 364 F C 0.730 176.518 175.800 -0.019 0.000 1.137 364 F CA -0.405 57.590 58.000 -0.008 0.000 1.454 364 F CB -0.795 38.202 39.000 -0.005 0.000 1.103 364 F HN -0.326 nan 8.300 nan 0.000 0.577 365 V N 3.018 122.706 119.914 -0.377 0.000 2.529 365 V HA 0.091 4.221 4.120 0.017 0.000 0.292 365 V C 0.951 176.938 176.094 -0.178 0.000 1.028 365 V CA -0.155 61.998 62.300 -0.245 0.000 1.074 365 V CB 0.366 31.971 31.823 -0.364 0.000 0.958 365 V HN 0.517 nan 8.190 nan 0.000 0.481 366 T N 1.270 115.773 114.554 -0.085 0.000 2.828 366 T HA 0.204 4.564 4.350 0.017 0.000 0.290 366 T C 0.950 175.540 174.700 -0.183 0.000 1.019 366 T CA -0.288 61.779 62.100 -0.054 0.000 1.031 366 T CB 1.105 70.040 68.868 0.110 0.000 1.001 366 T HN 0.638 nan 8.240 nan 0.000 0.531 367 E N 1.036 121.167 120.200 -0.115 0.000 2.150 367 E HA 0.068 4.428 4.350 0.017 0.000 0.193 367 E C 2.279 178.792 176.600 -0.145 0.000 0.985 367 E CA 1.506 57.817 56.400 -0.148 0.000 0.814 367 E CB -0.928 28.731 29.700 -0.068 0.000 0.752 367 E HN 0.890 nan 8.360 nan 0.000 0.466 368 G N 0.064 108.835 108.800 -0.049 0.000 2.408 368 G HA2 -0.219 3.751 3.960 0.017 0.000 0.217 368 G HA3 -0.219 3.751 3.960 0.017 0.000 0.217 368 G C 1.618 176.236 174.900 -0.469 0.000 1.150 368 G CA 0.787 45.896 45.100 0.014 0.000 0.776 368 G HN 0.396 nan 8.290 nan 0.000 0.542 369 A N 0.808 123.070 122.820 -0.931 0.000 1.897 369 A HA 0.086 4.415 4.320 0.017 0.000 0.215 369 A C 2.408 179.571 177.584 -0.703 0.000 1.181 369 A CA 1.454 52.737 52.037 -1.258 0.000 0.620 369 A CB -0.361 18.014 19.000 -1.042 0.000 0.821 369 A HN 0.319 nan 8.150 nan 0.000 0.443 370 R N -0.444 119.652 120.500 -0.674 0.000 2.103 370 R HA -0.196 4.154 4.340 0.017 0.000 0.242 370 R C 1.977 178.072 176.300 -0.341 0.000 1.142 370 R CA 1.831 57.420 56.100 -0.852 0.000 0.960 370 R CB -0.429 29.290 30.300 -0.969 0.000 0.858 370 R HN 0.724 nan 8.270 nan 0.000 0.439 371 D N 0.082 120.336 120.400 -0.243 0.000 2.097 371 D HA -0.157 4.493 4.640 0.017 0.000 0.197 371 D C 1.784 178.040 176.300 -0.072 0.000 0.984 371 D CA 0.736 54.699 54.000 -0.063 0.000 0.826 371 D CB 0.050 40.882 40.800 0.054 0.000 0.973 371 D HN 0.022 nan 8.370 nan 0.000 0.460 372 L N 0.608 121.664 121.223 -0.278 0.000 1.970 372 L HA -0.134 4.216 4.340 0.017 0.000 0.212 372 L C 2.189 178.929 176.870 -0.217 0.000 1.071 372 L CA 1.726 56.304 54.840 -0.436 0.000 0.751 372 L CB -0.683 40.976 42.059 -0.666 0.000 0.889 372 L HN 0.235 nan 8.230 nan 0.000 0.432 373 I N -1.017 119.441 120.570 -0.186 0.000 2.151 373 I HA -0.342 3.838 4.170 0.017 0.000 0.243 373 I C 2.404 178.527 176.117 0.010 0.000 1.080 373 I CA 1.639 62.889 61.300 -0.083 0.000 1.339 373 I CB -0.643 37.400 38.000 0.072 0.000 1.039 373 I HN 0.240 nan 8.210 nan 0.000 0.409 374 S N 0.151 115.962 115.700 0.185 0.000 2.423 374 S HA -0.081 4.399 4.470 0.017 0.000 0.231 374 S C 1.910 176.594 174.600 0.140 0.000 1.014 374 S CA 1.016 59.377 58.200 0.268 0.000 0.965 374 S CB -0.216 63.152 63.200 0.281 0.000 0.785 374 S HN 0.385 nan 8.310 nan 0.000 0.495 375 R N -0.071 120.472 120.500 0.071 0.000 2.299 375 R HA 0.181 4.531 4.340 0.017 0.000 0.197 375 R C 0.993 177.322 176.300 0.049 0.000 0.971 375 R CA 0.255 56.395 56.100 0.068 0.000 1.030 375 R CB 0.019 30.361 30.300 0.071 0.000 0.932 375 R HN 0.236 nan 8.270 nan 0.000 0.477 376 L N -0.286 120.936 121.223 -0.002 0.000 2.388 376 L HA 0.155 4.505 4.340 0.017 0.000 0.209 376 L C 0.839 177.670 176.870 -0.064 0.000 1.061 376 L CA 1.107 55.927 54.840 -0.034 0.000 0.834 376 L CB 0.125 42.116 42.059 -0.113 0.000 1.029 376 L HN 0.051 nan 8.230 nan 0.000 0.473 377 L N 1.599 122.722 121.223 -0.166 0.000 2.648 377 L HA 0.164 4.514 4.340 0.017 0.000 0.238 377 L C -0.199 176.771 176.870 0.167 0.000 1.316 377 L CA -0.128 54.509 54.840 -0.340 0.000 1.241 377 L CB -0.436 41.198 42.059 -0.708 0.000 1.499 377 L HN -0.032 nan 8.230 nan 0.000 0.411 378 K N -0.323 120.269 120.400 0.321 0.000 2.206 378 K HA 0.163 4.493 4.320 0.017 0.000 0.264 378 K C 0.536 177.386 176.600 0.416 0.000 0.967 378 K CA -0.579 55.912 56.287 0.339 0.000 0.844 378 K CB 2.096 34.726 32.500 0.216 0.000 1.099 378 K HN 0.173 nan 8.250 nan 0.000 0.441 379 H N 2.205 121.416 119.070 0.236 0.000 2.319 379 H HA -0.100 4.466 4.556 0.017 0.000 0.299 379 H C 0.453 175.783 175.328 0.004 0.000 1.092 379 H CA 1.561 57.648 56.048 0.064 0.000 1.302 379 H CB 0.355 30.128 29.762 0.019 0.000 1.373 379 H HN 0.544 nan 8.280 nan 0.000 0.497 380 N N 0.114 118.946 118.700 0.222 0.000 2.427 380 N HA -0.017 4.733 4.740 0.017 0.000 0.269 380 N C 1.017 176.570 175.510 0.073 0.000 1.235 380 N CA 0.302 53.429 53.050 0.127 0.000 0.934 380 N CB 0.813 39.370 38.487 0.117 0.000 1.121 380 N HN 0.535 nan 8.380 nan 0.000 0.480 381 A N 3.289 126.116 122.820 0.012 0.000 1.948 381 A HA -0.228 4.102 4.320 0.017 0.000 0.220 381 A C 2.225 179.837 177.584 0.047 0.000 1.177 381 A CA 2.200 54.245 52.037 0.014 0.000 0.636 381 A CB -0.674 18.310 19.000 -0.026 0.000 0.815 381 A HN 0.825 nan 8.150 nan 0.000 0.449 382 S N -1.346 114.380 115.700 0.042 0.000 2.428 382 S HA -0.137 4.343 4.470 0.017 0.000 0.230 382 S C 1.817 176.452 174.600 0.058 0.000 1.014 382 S CA 1.079 59.305 58.200 0.044 0.000 0.957 382 S CB -0.318 62.903 63.200 0.035 0.000 0.784 382 S HN 0.548 nan 8.310 nan 0.000 0.499 383 Q N 1.210 121.052 119.800 0.069 0.000 2.297 383 Q HA 0.089 4.439 4.340 0.017 0.000 0.204 383 Q C 1.983 178.036 176.000 0.089 0.000 0.962 383 Q CA 0.543 56.392 55.803 0.077 0.000 0.879 383 Q CB -0.240 28.549 28.738 0.086 0.000 0.947 383 Q HN 0.631 nan 8.270 nan 0.000 0.462 384 R N -0.371 120.190 120.500 0.100 0.000 2.457 384 R HA -0.082 4.268 4.340 0.017 0.000 0.198 384 R C 0.239 176.594 176.300 0.093 0.000 0.965 384 R CA 1.127 57.294 56.100 0.111 0.000 0.807 384 R CB -0.153 30.226 30.300 0.131 0.000 0.716 384 R HN 0.087 nan 8.270 nan 0.000 0.455 385 L N -2.181 119.095 121.223 0.090 0.000 3.025 385 L HA 0.108 4.458 4.340 0.017 0.000 0.240 385 L C -1.159 175.766 176.870 0.091 0.000 0.985 385 L CA -0.229 54.663 54.840 0.086 0.000 1.029 385 L CB 1.584 43.691 42.059 0.080 0.000 1.519 385 L HN 0.589 nan 8.230 nan 0.000 0.422 386 T N -0.110 114.499 114.554 0.092 0.000 2.927 386 T HA 0.524 4.884 4.350 0.017 0.000 0.281 386 T C 1.384 176.145 174.700 0.101 0.000 0.998 386 T CA -0.593 61.566 62.100 0.098 0.000 1.019 386 T CB 0.866 69.787 68.868 0.090 0.000 1.061 386 T HN 0.569 nan 8.240 nan 0.000 0.518 387 L N 1.030 122.318 121.223 0.108 0.000 2.079 387 L HA -0.044 4.305 4.340 0.017 0.000 0.210 387 L C 3.170 180.095 176.870 0.090 0.000 1.081 387 L CA 1.672 56.568 54.840 0.093 0.000 0.752 387 L CB -0.989 41.118 42.059 0.079 0.000 0.896 387 L HN 0.947 nan 8.230 nan 0.000 0.433 388 A N -0.254 122.620 122.820 0.089 0.000 1.972 388 A HA -0.218 4.112 4.320 0.017 0.000 0.219 388 A C 2.172 179.813 177.584 0.094 0.000 1.169 388 A CA 1.687 53.775 52.037 0.085 0.000 0.635 388 A CB -0.377 18.669 19.000 0.077 0.000 0.810 388 A HN 0.488 nan 8.150 nan 0.000 0.446 389 E N -0.585 119.676 120.200 0.102 0.000 2.216 389 E HA -0.037 4.323 4.350 0.017 0.000 0.192 389 E C 1.878 178.575 176.600 0.161 0.000 0.988 389 E CA 0.781 57.254 56.400 0.122 0.000 0.834 389 E CB -0.076 29.692 29.700 0.115 0.000 0.772 389 E HN 0.430 nan 8.360 nan 0.000 0.479 390 V N 1.324 121.319 119.914 0.134 0.000 2.270 390 V HA -0.232 3.898 4.120 0.017 0.000 0.245 390 V C 2.225 178.420 176.094 0.168 0.000 1.043 390 V CA 1.423 63.805 62.300 0.136 0.000 1.014 390 V CB -0.328 31.551 31.823 0.094 0.000 0.645 390 V HN 0.256 nan 8.190 nan 0.000 0.447 391 L N -0.466 120.836 121.223 0.132 0.000 2.201 391 L HA -0.104 4.246 4.340 0.017 0.000 0.212 391 L C 1.963 178.904 176.870 0.118 0.000 1.105 391 L CA 1.151 56.062 54.840 0.117 0.000 0.775 391 L CB -0.298 41.816 42.059 0.092 0.000 0.913 391 L HN 0.298 nan 8.230 nan 0.000 0.440 392 E N -1.543 118.732 120.200 0.124 0.000 2.419 392 E HA 0.036 4.396 4.350 0.017 0.000 0.190 392 E C 0.118 176.792 176.600 0.123 0.000 1.040 392 E CA -0.057 56.404 56.400 0.102 0.000 0.900 392 E CB -0.045 29.700 29.700 0.075 0.000 1.054 392 E HN 0.176 nan 8.360 nan 0.000 0.462 393 H N 0.163 119.288 119.070 0.091 0.000 2.646 393 H HA 0.068 4.634 4.556 0.017 0.000 0.325 393 H C -1.763 173.640 175.328 0.126 0.000 1.075 393 H CA -1.930 54.187 56.048 0.115 0.000 1.421 393 H CB 1.468 31.320 29.762 0.150 0.000 1.461 393 H HN -0.067 nan 8.280 nan 0.000 0.525 394 P HA -0.192 nan 4.420 nan 0.000 0.217 394 P C 1.386 178.784 177.300 0.163 0.000 1.151 394 P CA 1.330 64.410 63.100 -0.032 0.000 0.849 394 P CB -0.133 31.490 31.700 -0.129 0.000 0.787 395 W N -0.079 121.352 121.300 0.219 0.000 2.381 395 W HA -0.119 4.551 4.660 0.016 0.000 0.301 395 W C 1.895 178.504 176.519 0.150 0.000 1.205 395 W CA 1.101 58.575 57.345 0.215 0.000 1.285 395 W CB -0.479 29.144 29.460 0.272 0.000 1.133 395 W HN -0.234 nan 8.180 nan 0.000 0.521 396 I N 0.914 121.686 120.570 0.337 0.000 2.202 396 I HA -0.256 3.924 4.170 0.017 0.000 0.242 396 I C 2.120 178.223 176.117 -0.024 0.000 1.091 396 I CA 1.631 62.991 61.300 0.101 0.000 1.368 396 I CB -1.463 36.668 38.000 0.219 0.000 1.058 396 I HN 0.058 nan 8.210 nan 0.000 0.410 397 K N 0.946 121.366 120.400 0.034 0.000 2.057 397 K HA -0.111 4.218 4.320 0.017 0.000 0.207 397 K C 2.228 178.791 176.600 -0.063 0.000 1.049 397 K CA 1.534 57.816 56.287 -0.008 0.000 0.931 397 K CB -0.196 32.313 32.500 0.016 0.000 0.714 397 K HN 0.269 nan 8.250 nan 0.000 0.440 398 A N 1.975 124.744 122.820 -0.085 0.000 1.902 398 A HA -0.162 4.168 4.320 0.017 0.000 0.217 398 A C 1.726 179.191 177.584 -0.199 0.000 1.181 398 A CA 1.618 53.581 52.037 -0.124 0.000 0.623 398 A CB -0.249 18.683 19.000 -0.113 0.000 0.818 398 A HN 0.274 nan 8.150 nan 0.000 0.443 399 N N -0.972 117.531 118.700 -0.328 0.000 2.294 399 N HA 0.051 4.801 4.740 0.017 0.000 0.186 399 N C 0.401 175.729 175.510 -0.302 0.000 1.107 399 N CA 0.310 53.123 53.050 -0.395 0.000 0.884 399 N CB 0.258 38.312 38.487 -0.722 0.000 1.030 399 N HN 0.329 nan 8.380 nan 0.000 0.482 400 S N 1.059 116.618 115.700 -0.236 0.000 2.564 400 S HA 0.233 4.712 4.470 0.017 0.000 0.278 400 S C 0.616 175.141 174.600 -0.126 0.000 1.333 400 S CA -0.549 57.554 58.200 -0.161 0.000 1.048 400 S CB 0.655 63.799 63.200 -0.093 0.000 0.900 400 S HN 0.350 nan 8.310 nan 0.000 0.505 401 S N 0.000 115.628 115.700 -0.120 0.000 2.498 401 S HA 0.000 4.480 4.470 0.017 0.000 0.327 401 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 401 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517