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 2gju_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVYVAVLANI AGNFPALTAA LEKIEELKEE GYEIEKYYIL GNIVGLFPYP DATA SEQUENCE REVIEAIKNL AKTSNVKVIR GKYDQLIAMS DPHAGDPKYI DKLEIPDHLK DATA SEQUENCE ATLKYTWEKL GHEGREYLRD LPIYLVDKIG KNEIFGVYGS PVNPFDGEIL DATA SEQUENCE PDQPTSYYEA IMRPVKEYEM LLVASPRYPL DAMTMYGRVV CPGSIGFPPA DATA SEQUENCE REHKATFALV DAETLKVKFI EVEYDKKIIE DRIKLEKLPE EVIKILYHGG DATA SEQUENCE KA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.273 0.000 1.302 2 V N 2.137 121.893 119.914 -0.263 0.000 2.383 2 V HA 0.514 4.634 4.120 -0.001 0.000 0.275 2 V C -1.240 174.661 176.094 -0.323 0.000 1.036 2 V CA -0.254 61.937 62.300 -0.181 0.000 0.889 2 V CB 0.697 32.445 31.823 -0.125 0.000 0.985 2 V HN 0.618 nan 8.190 nan 0.000 0.459 3 Y N 2.525 122.796 120.300 -0.047 0.000 2.598 3 Y HA 0.697 5.247 4.550 -0.001 0.000 0.340 3 Y C -0.011 175.807 175.900 -0.137 0.000 1.038 3 Y CA -1.111 56.951 58.100 -0.063 0.000 1.100 3 Y CB 2.151 40.607 38.460 -0.008 0.000 1.281 3 Y HN 0.307 nan 8.280 nan 0.000 0.488 4 V N 1.947 121.863 119.914 0.004 0.000 2.417 4 V HA 0.672 4.791 4.120 -0.001 0.000 0.291 4 V C -0.269 175.715 176.094 -0.184 0.000 1.024 4 V CA -0.982 61.196 62.300 -0.204 0.000 0.861 4 V CB 1.196 32.822 31.823 -0.327 0.000 0.985 4 V HN 0.853 nan 8.190 nan 0.000 0.436 5 A N 5.094 127.727 122.820 -0.312 0.000 2.328 5 A HA 0.727 5.047 4.320 -0.001 0.000 0.284 5 A C -0.497 177.051 177.584 -0.060 0.000 1.160 5 A CA -0.316 51.601 52.037 -0.201 0.000 0.818 5 A CB 0.698 19.428 19.000 -0.449 0.000 1.087 5 A HN 0.700 nan 8.150 nan 0.000 0.504 6 V N 4.117 124.091 119.914 0.100 0.000 2.444 6 V HA 0.492 4.611 4.120 -0.001 0.000 0.294 6 V C -0.704 175.537 176.094 0.244 0.000 1.022 6 V CA -0.324 62.094 62.300 0.195 0.000 0.850 6 V CB 1.001 32.953 31.823 0.216 0.000 0.992 6 V HN 0.760 nan 8.190 nan 0.000 0.426 7 L N 3.761 125.116 121.223 0.221 0.000 2.333 7 L HA 1.036 5.376 4.340 -0.001 0.000 0.263 7 L C 0.038 177.021 176.870 0.189 0.000 1.014 7 L CA -0.373 54.590 54.840 0.206 0.000 0.820 7 L CB 2.091 44.225 42.059 0.125 0.000 1.352 7 L HN 0.830 nan 8.230 nan 0.000 0.421 8 A N 0.753 123.683 122.820 0.183 0.000 2.612 8 A HA 0.656 4.976 4.320 -0.001 0.000 0.293 8 A C -0.723 176.968 177.584 0.177 0.000 1.075 8 A CA -0.586 51.554 52.037 0.173 0.000 0.680 8 A CB 1.145 20.239 19.000 0.157 0.000 1.279 8 A HN 0.659 nan 8.150 nan 0.000 0.411 9 N N 0.081 118.904 118.700 0.204 0.000 2.696 9 N HA -0.144 4.596 4.740 -0.001 0.000 0.256 9 N C 0.719 176.364 175.510 0.224 0.000 1.031 9 N CA 1.034 54.230 53.050 0.243 0.000 0.730 9 N CB -0.803 37.834 38.487 0.251 0.000 0.894 9 N HN 0.652 nan 8.380 nan 0.000 0.544 10 I N 0.244 120.919 120.570 0.175 0.000 2.286 10 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 10 I C 1.613 177.839 176.117 0.181 0.000 1.104 10 I CA 1.201 62.580 61.300 0.132 0.000 1.397 10 I CB -0.228 37.833 38.000 0.102 0.000 1.072 10 I HN 0.468 nan 8.210 nan 0.000 0.417 11 A N 1.077 124.021 122.820 0.206 0.000 2.783 11 A HA -0.183 4.136 4.320 -0.001 0.000 0.292 11 A C 1.442 179.187 177.584 0.268 0.000 1.495 11 A CA 0.827 53.000 52.037 0.226 0.000 0.787 11 A CB -2.028 17.082 19.000 0.183 0.000 1.017 11 A HN 1.213 nan 8.150 nan 0.000 0.516 12 G N -1.506 107.439 108.800 0.241 0.000 2.179 12 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 12 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 12 G C 0.051 175.188 174.900 0.395 0.000 0.977 12 G CA 0.734 46.008 45.100 0.290 0.000 0.641 12 G HN 1.739 nan 8.290 nan 0.000 0.533 13 N N 0.529 119.387 118.700 0.263 0.000 2.719 13 N HA 0.335 5.075 4.740 -0.001 0.000 0.243 13 N C 1.061 176.507 175.510 -0.106 0.000 1.104 13 N CA -0.632 52.438 53.050 0.033 0.000 0.981 13 N CB -0.233 38.087 38.487 -0.279 0.000 1.290 13 N HN 0.146 nan 8.380 nan 0.000 0.513 14 F N 5.671 125.418 119.950 -0.338 0.000 2.095 14 F HA 0.056 4.582 4.527 -0.001 0.000 0.298 14 F C -0.947 174.587 175.800 -0.444 0.000 1.104 14 F CA 0.882 58.634 58.000 -0.414 0.000 1.232 14 F CB -0.981 37.699 39.000 -0.533 0.000 0.987 14 F HN 0.379 nan 8.300 nan 0.000 0.475 15 P HA -0.213 nan 4.420 nan 0.000 0.215 15 P C 1.624 178.601 177.300 -0.538 0.000 1.157 15 P CA 2.649 65.406 63.100 -0.571 0.000 0.874 15 P CB -0.365 31.140 31.700 -0.325 0.000 0.790 16 A N -0.797 121.590 122.820 -0.722 0.000 1.902 16 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 16 A C 2.151 179.470 177.584 -0.443 0.000 1.181 16 A CA 1.585 53.097 52.037 -0.876 0.000 0.623 16 A CB -1.686 16.628 19.000 -1.144 0.000 0.818 16 A HN 0.171 nan 8.150 nan 0.000 0.443 17 L N -0.238 120.756 121.223 -0.382 0.000 2.046 17 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 17 L C 2.400 179.078 176.870 -0.321 0.000 1.077 17 L CA 2.848 57.527 54.840 -0.269 0.000 0.747 17 L CB -1.091 40.865 42.059 -0.171 0.000 0.896 17 L HN 0.352 nan 8.230 nan 0.000 0.432 18 T N -0.049 114.205 114.554 -0.501 0.000 2.788 18 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 18 T C 1.904 176.435 174.700 -0.281 0.000 1.044 18 T CA 1.296 63.115 62.100 -0.469 0.000 1.139 18 T CB -0.515 67.921 68.868 -0.719 0.000 0.867 18 T HN 0.539 nan 8.240 nan 0.000 0.454 19 A N 1.347 124.023 122.820 -0.241 0.000 1.898 19 A HA 0.201 4.521 4.320 -0.001 0.000 0.216 19 A C 2.627 180.165 177.584 -0.076 0.000 1.181 19 A CA 1.730 53.698 52.037 -0.114 0.000 0.620 19 A CB -1.020 17.962 19.000 -0.030 0.000 0.819 19 A HN 0.501 nan 8.150 nan 0.000 0.442 20 A N -0.240 122.515 122.820 -0.110 0.000 1.898 20 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 20 A C 2.156 179.578 177.584 -0.270 0.000 1.181 20 A CA 1.408 53.361 52.037 -0.139 0.000 0.620 20 A CB -0.572 18.302 19.000 -0.210 0.000 0.819 20 A HN 0.459 nan 8.150 nan 0.000 0.442 21 L N -0.803 120.283 121.223 -0.228 0.000 2.093 21 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 21 L C 2.552 179.353 176.870 -0.114 0.000 1.085 21 L CA 1.527 56.261 54.840 -0.178 0.000 0.755 21 L CB -0.584 41.378 42.059 -0.162 0.000 0.904 21 L HN 0.475 nan 8.230 nan 0.000 0.435 22 E N 0.029 120.166 120.200 -0.105 0.000 2.150 22 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 22 E C 2.033 178.609 176.600 -0.039 0.000 0.985 22 E CA 0.870 57.231 56.400 -0.066 0.000 0.814 22 E CB 0.073 29.733 29.700 -0.068 0.000 0.752 22 E HN 0.154 nan 8.360 nan 0.000 0.466 23 K N 1.424 121.808 120.400 -0.026 0.000 2.097 23 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 23 K C 1.683 178.286 176.600 0.006 0.000 1.050 23 K CA 1.019 57.318 56.287 0.019 0.000 0.938 23 K CB -0.242 32.331 32.500 0.121 0.000 0.718 23 K HN 0.092 nan 8.250 nan 0.000 0.442 24 I N 0.763 121.312 120.570 -0.034 0.000 2.252 24 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 24 I C 1.921 178.028 176.117 -0.017 0.000 1.102 24 I CA 1.054 62.327 61.300 -0.046 0.000 1.385 24 I CB -0.240 37.705 38.000 -0.091 0.000 1.064 24 I HN 0.193 nan 8.210 nan 0.000 0.414 25 E N 0.611 120.808 120.200 -0.006 0.000 2.160 25 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 25 E C 1.946 178.550 176.600 0.007 0.000 0.991 25 E CA 1.096 57.502 56.400 0.011 0.000 0.810 25 E CB -0.203 29.497 29.700 0.001 0.000 0.742 25 E HN 0.524 nan 8.360 nan 0.000 0.466 26 E N 0.260 120.455 120.200 -0.008 0.000 2.047 26 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 26 E C 2.247 178.840 176.600 -0.011 0.000 0.987 26 E CA 0.522 56.917 56.400 -0.009 0.000 0.799 26 E CB -0.010 29.679 29.700 -0.019 0.000 0.752 26 E HN 0.173 nan 8.360 nan 0.000 0.449 27 L N 0.833 122.016 121.223 -0.067 0.000 2.131 27 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 27 L C 2.381 179.306 176.870 0.091 0.000 1.092 27 L CA 0.993 55.750 54.840 -0.138 0.000 0.759 27 L CB -0.300 41.446 42.059 -0.521 0.000 0.903 27 L HN 0.065 nan 8.230 nan 0.000 0.435 28 K N 0.271 120.714 120.400 0.073 0.000 2.097 28 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 28 K C 1.803 178.466 176.600 0.106 0.000 1.050 28 K CA 1.278 57.634 56.287 0.115 0.000 0.938 28 K CB -0.174 32.372 32.500 0.076 0.000 0.718 28 K HN 0.432 nan 8.250 nan 0.000 0.442 29 E N 1.067 121.311 120.200 0.074 0.000 2.268 29 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 29 E C 1.011 177.658 176.600 0.078 0.000 0.995 29 E CA 0.799 57.236 56.400 0.061 0.000 0.836 29 E CB 0.070 29.794 29.700 0.040 0.000 0.763 29 E HN 0.386 nan 8.360 nan 0.000 0.491 30 E N -0.667 119.607 120.200 0.123 0.000 2.444 30 E HA 0.110 4.459 4.350 -0.001 0.000 0.191 30 E C 0.827 177.528 176.600 0.167 0.000 1.041 30 E CA 0.238 56.729 56.400 0.151 0.000 0.883 30 E CB 0.837 30.651 29.700 0.191 0.000 1.024 30 E HN 0.344 nan 8.360 nan 0.000 0.470 31 G N 0.853 109.740 108.800 0.145 0.000 2.201 31 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.212 31 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.212 31 G C -0.249 174.692 174.900 0.068 0.000 0.994 31 G CA -0.568 44.573 45.100 0.069 0.000 0.644 31 G HN 0.225 nan 8.290 nan 0.000 0.508 32 Y N 2.171 122.500 120.300 0.047 0.000 2.480 32 Y HA 0.470 5.020 4.550 -0.001 0.000 0.341 32 Y C 0.941 176.889 175.900 0.081 0.000 1.031 32 Y CA -0.128 58.021 58.100 0.082 0.000 1.295 32 Y CB 0.670 39.124 38.460 -0.010 0.000 1.162 32 Y HN 0.135 nan 8.280 nan 0.000 0.523 33 E N 4.541 124.876 120.200 0.223 0.000 2.167 33 E HA 0.329 4.679 4.350 -0.001 0.000 0.284 33 E C -0.827 175.852 176.600 0.131 0.000 1.016 33 E CA -0.396 56.082 56.400 0.130 0.000 0.817 33 E CB 0.924 30.660 29.700 0.059 0.000 1.080 33 E HN 0.568 nan 8.360 nan 0.000 0.397 34 I N 3.692 124.296 120.570 0.056 0.000 2.405 34 I HA 0.055 4.224 4.170 -0.001 0.000 0.280 34 I C 1.403 177.479 176.117 -0.068 0.000 1.027 34 I CA -0.092 61.181 61.300 -0.045 0.000 1.161 34 I CB 1.177 39.072 38.000 -0.176 0.000 1.300 34 I HN 0.640 nan 8.210 nan 0.000 0.463 35 E N 7.181 127.343 120.200 -0.064 0.000 2.106 35 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 35 E C 0.148 176.725 176.600 -0.038 0.000 0.984 35 E CA 1.106 57.482 56.400 -0.041 0.000 0.806 35 E CB 0.489 30.162 29.700 -0.045 0.000 0.750 35 E HN 0.709 nan 8.360 nan 0.000 0.458 36 K N -2.006 118.314 120.400 -0.133 0.000 2.615 36 K HA 0.305 4.624 4.320 -0.001 0.000 0.291 36 K C -1.731 174.729 176.600 -0.232 0.000 1.017 36 K CA -0.915 55.334 56.287 -0.062 0.000 0.882 36 K CB 0.670 33.132 32.500 -0.063 0.000 1.522 36 K HN -0.149 nan 8.250 nan 0.000 0.412 37 Y N 0.096 120.332 120.300 -0.107 0.000 2.425 37 Y HA 0.458 5.007 4.550 -0.001 0.000 0.344 37 Y C -1.219 174.717 175.900 0.060 0.000 0.969 37 Y CA -0.800 57.255 58.100 -0.075 0.000 1.052 37 Y CB 1.699 40.147 38.460 -0.020 0.000 1.215 37 Y HN 0.407 nan 8.280 nan 0.000 0.451 38 Y N 3.579 123.980 120.300 0.168 0.000 2.328 38 Y HA 0.545 5.094 4.550 -0.001 0.000 0.337 38 Y C -0.320 175.652 175.900 0.119 0.000 0.966 38 Y CA -1.953 56.214 58.100 0.112 0.000 1.136 38 Y CB 1.175 39.680 38.460 0.076 0.000 1.170 38 Y HN 0.441 nan 8.280 nan 0.000 0.470 39 I N 5.764 126.487 120.570 0.256 0.000 2.382 39 I HA 0.261 4.430 4.170 -0.001 0.000 0.285 39 I C -0.891 175.311 176.117 0.142 0.000 1.007 39 I CA -0.671 60.737 61.300 0.179 0.000 1.142 39 I CB 1.038 39.122 38.000 0.139 0.000 1.289 39 I HN 0.301 nan 8.210 nan 0.000 0.453 40 L N 5.049 126.362 121.223 0.149 0.000 2.360 40 L HA 0.613 4.952 4.340 -0.001 0.000 0.271 40 L C 0.988 177.964 176.870 0.176 0.000 1.057 40 L CA 0.099 55.025 54.840 0.143 0.000 0.803 40 L CB 1.263 43.407 42.059 0.141 0.000 1.207 40 L HN 0.561 nan 8.230 nan 0.000 0.445 41 G N 0.406 109.329 108.800 0.204 0.000 2.621 41 G HA2 0.131 4.091 3.960 -0.001 0.000 0.271 41 G HA3 0.131 4.091 3.960 -0.001 0.000 0.271 41 G C -0.191 174.903 174.900 0.324 0.000 1.236 41 G CA -0.714 44.494 45.100 0.179 0.000 0.958 41 G HN 0.631 nan 8.290 nan 0.000 0.512 42 N N 0.092 118.914 118.700 0.203 0.000 2.492 42 N HA 0.007 4.746 4.740 -0.001 0.000 0.262 42 N C 1.200 176.781 175.510 0.119 0.000 1.202 42 N CA -0.468 52.598 53.050 0.026 0.000 0.926 42 N CB 1.683 40.128 38.487 -0.069 0.000 1.078 42 N HN 0.144 nan 8.380 nan 0.000 0.454 43 I N 0.867 121.499 120.570 0.102 0.000 2.277 43 I HA -0.075 4.095 4.170 -0.001 0.000 0.243 43 I C 1.298 177.496 176.117 0.135 0.000 1.094 43 I CA 1.162 62.536 61.300 0.123 0.000 1.393 43 I CB -0.686 37.390 38.000 0.128 0.000 1.078 43 I HN 0.368 nan 8.210 nan 0.000 0.417 44 V N -2.720 117.276 119.914 0.136 0.000 3.145 44 V HA 0.956 5.076 4.120 -0.001 0.000 0.311 44 V C 0.504 176.711 176.094 0.188 0.000 1.238 44 V CA 0.070 62.458 62.300 0.147 0.000 1.066 44 V CB 1.213 33.098 31.823 0.103 0.000 1.144 44 V HN 0.416 nan 8.190 nan 0.000 0.465 45 G N -0.573 108.306 108.800 0.131 0.000 2.905 45 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.196 45 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.196 45 G C 0.207 175.011 174.900 -0.160 0.000 1.044 45 G CA 0.617 45.740 45.100 0.039 0.000 0.778 45 G HN 1.267 nan 8.290 nan 0.000 0.474 46 L N -0.037 121.090 121.223 -0.159 0.000 2.519 46 L HA 0.716 5.056 4.340 -0.001 0.000 0.194 46 L C 0.402 176.934 176.870 -0.562 0.000 1.072 46 L CA 0.362 54.922 54.840 -0.466 0.000 0.845 46 L CB -0.073 41.544 42.059 -0.735 0.000 1.138 46 L HN 0.081 nan 8.230 nan 0.000 0.487 47 F N 1.876 121.804 119.950 -0.038 0.000 2.375 47 F HA 0.384 4.910 4.527 -0.001 0.000 0.333 47 F C -1.298 174.523 175.800 0.036 0.000 1.104 47 F CA -2.109 55.896 58.000 0.009 0.000 1.149 47 F CB -0.023 39.038 39.000 0.101 0.000 1.190 47 F HN 0.035 nan 8.300 nan 0.000 0.533 48 P HA -0.145 nan 4.420 nan 0.000 0.274 48 P C -0.597 176.618 177.300 -0.141 0.000 1.370 48 P CA 1.198 64.240 63.100 -0.096 0.000 0.760 48 P CB -0.608 30.864 31.700 -0.381 0.000 1.308 49 Y N 0.005 120.414 120.300 0.183 0.000 2.669 49 Y HA 0.249 4.798 4.550 -0.001 0.000 0.302 49 Y C -0.984 174.938 175.900 0.037 0.000 1.000 49 Y CA -2.173 55.982 58.100 0.092 0.000 1.222 49 Y CB 0.257 38.794 38.460 0.129 0.000 1.209 49 Y HN 0.067 nan 8.280 nan 0.000 0.571 50 P HA -0.230 nan 4.420 nan 0.000 0.214 50 P C 1.032 178.312 177.300 -0.034 0.000 1.163 50 P CA 1.779 64.915 63.100 0.060 0.000 0.889 50 P CB 0.379 32.094 31.700 0.026 0.000 0.790 51 R N 0.102 120.554 120.500 -0.080 0.000 2.073 51 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 51 R C 2.475 178.660 176.300 -0.192 0.000 1.134 51 R CA 1.575 57.587 56.100 -0.146 0.000 0.952 51 R CB -0.749 29.464 30.300 -0.145 0.000 0.850 51 R HN 0.230 nan 8.270 nan 0.000 0.433 52 E N 0.359 120.417 120.200 -0.237 0.000 2.110 52 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 52 E C 2.014 178.413 176.600 -0.335 0.000 0.988 52 E CA 1.051 57.136 56.400 -0.525 0.000 0.804 52 E CB -0.173 28.889 29.700 -1.063 0.000 0.745 52 E HN 0.057 nan 8.360 nan 0.000 0.458 53 V N 0.832 120.699 119.914 -0.078 0.000 2.261 53 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 53 V C 2.152 178.223 176.094 -0.037 0.000 1.047 53 V CA 1.677 64.019 62.300 0.070 0.000 1.015 53 V CB -0.389 31.496 31.823 0.105 0.000 0.642 53 V HN 0.273 nan 8.190 nan 0.000 0.446 54 I N 0.124 120.605 120.570 -0.149 0.000 2.226 54 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 54 I C 2.590 178.534 176.117 -0.290 0.000 1.100 54 I CA 2.004 63.108 61.300 -0.328 0.000 1.374 54 I CB -0.352 37.315 38.000 -0.556 0.000 1.057 54 I HN 0.438 nan 8.210 nan 0.000 0.413 55 E N 1.612 121.679 120.200 -0.221 0.000 2.077 55 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 55 E C 2.163 178.707 176.600 -0.094 0.000 0.989 55 E CA 1.707 58.008 56.400 -0.165 0.000 0.800 55 E CB -0.123 29.478 29.700 -0.165 0.000 0.746 55 E HN 0.423 nan 8.360 nan 0.000 0.452 56 A N 0.734 123.531 122.820 -0.038 0.000 1.902 56 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 56 A C 2.308 179.872 177.584 -0.034 0.000 1.181 56 A CA 1.614 53.667 52.037 0.028 0.000 0.623 56 A CB -0.699 18.402 19.000 0.168 0.000 0.818 56 A HN 0.397 nan 8.150 nan 0.000 0.443 57 I N -0.673 119.869 120.570 -0.046 0.000 2.202 57 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 57 I C 2.491 178.586 176.117 -0.037 0.000 1.091 57 I CA 1.668 62.941 61.300 -0.043 0.000 1.368 57 I CB -0.355 37.649 38.000 0.006 0.000 1.058 57 I HN 0.281 nan 8.210 nan 0.000 0.410 58 K N 0.715 121.086 120.400 -0.049 0.000 2.044 58 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 58 K C 1.942 178.524 176.600 -0.030 0.000 1.049 58 K CA 1.732 58.009 56.287 -0.017 0.000 0.927 58 K CB -0.280 32.187 32.500 -0.056 0.000 0.713 58 K HN 0.258 nan 8.250 nan 0.000 0.443 59 N N 1.035 119.707 118.700 -0.048 0.000 2.120 59 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 59 N C 1.725 177.197 175.510 -0.063 0.000 1.024 59 N CA 0.888 53.911 53.050 -0.045 0.000 0.852 59 N CB -0.303 38.161 38.487 -0.039 0.000 1.003 59 N HN 0.067 nan 8.380 nan 0.000 0.424 60 L N 1.028 122.191 121.223 -0.099 0.000 2.093 60 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 60 L C 1.981 178.767 176.870 -0.140 0.000 1.085 60 L CA 1.437 56.174 54.840 -0.171 0.000 0.755 60 L CB -0.808 41.070 42.059 -0.301 0.000 0.904 60 L HN 0.123 nan 8.230 nan 0.000 0.435 61 A N -0.700 122.067 122.820 -0.088 0.000 2.076 61 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 61 A C 2.220 179.796 177.584 -0.014 0.000 1.160 61 A CA 1.717 53.732 52.037 -0.037 0.000 0.653 61 A CB -0.539 18.465 19.000 0.007 0.000 0.801 61 A HN 0.566 nan 8.150 nan 0.000 0.455 62 K N -0.767 119.621 120.400 -0.020 0.000 2.155 62 K HA -0.064 4.255 4.320 -0.001 0.000 0.203 62 K C 1.764 178.362 176.600 -0.003 0.000 1.052 62 K CA 1.621 57.903 56.287 -0.007 0.000 0.948 62 K CB -0.141 32.353 32.500 -0.010 0.000 0.728 62 K HN 0.697 nan 8.250 nan 0.000 0.448 63 T N -2.839 111.708 114.554 -0.012 0.000 3.001 63 T HA 0.172 4.522 4.350 -0.001 0.000 0.251 63 T C 0.740 175.452 174.700 0.019 0.000 1.040 63 T CA -0.435 61.666 62.100 0.002 0.000 0.985 63 T CB 0.455 69.320 68.868 -0.005 0.000 1.011 63 T HN -0.147 nan 8.240 nan 0.000 0.509 64 S N 1.793 117.500 115.700 0.011 0.000 2.632 64 S HA 0.567 5.037 4.470 -0.001 0.000 0.289 64 S C -1.078 173.565 174.600 0.072 0.000 1.115 64 S CA -0.912 57.327 58.200 0.065 0.000 0.889 64 S CB 1.577 64.830 63.200 0.089 0.000 1.116 64 S HN 0.340 nan 8.310 nan 0.000 0.486 65 N N 1.764 120.539 118.700 0.125 0.000 2.415 65 N HA 0.289 5.028 4.740 -0.001 0.000 0.250 65 N C -1.331 174.278 175.510 0.165 0.000 1.127 65 N CA -0.035 53.085 53.050 0.117 0.000 0.945 65 N CB 0.045 38.594 38.487 0.104 0.000 1.196 65 N HN 0.321 nan 8.380 nan 0.000 0.499 66 V N 4.319 124.304 119.914 0.119 0.000 2.448 66 V HA 0.383 4.503 4.120 -0.001 0.000 0.295 66 V C 0.051 176.230 176.094 0.141 0.000 1.025 66 V CA -0.826 61.553 62.300 0.133 0.000 0.859 66 V CB 1.472 33.310 31.823 0.025 0.000 0.988 66 V HN 0.478 nan 8.190 nan 0.000 0.431 67 K N 3.753 124.279 120.400 0.211 0.000 2.358 67 K HA 0.734 5.053 4.320 -0.001 0.000 0.260 67 K C -1.279 175.399 176.600 0.131 0.000 0.956 67 K CA -0.517 55.866 56.287 0.161 0.000 0.834 67 K CB 2.281 34.895 32.500 0.189 0.000 1.102 67 K HN 0.475 nan 8.250 nan 0.000 0.431 68 V N 4.858 124.812 119.914 0.067 0.000 2.628 68 V HA 0.575 4.695 4.120 -0.001 0.000 0.306 68 V C -0.123 175.974 176.094 0.004 0.000 1.045 68 V CA -0.986 61.349 62.300 0.058 0.000 0.905 68 V CB 1.700 33.570 31.823 0.078 0.000 0.997 68 V HN 0.688 nan 8.190 nan 0.000 0.436 69 I N 1.176 121.753 120.570 0.010 0.000 2.730 69 I HA 0.759 4.929 4.170 -0.001 0.000 0.298 69 I C -0.049 176.082 176.117 0.024 0.000 1.089 69 I CA -1.129 60.158 61.300 -0.021 0.000 1.041 69 I CB 2.041 39.998 38.000 -0.073 0.000 1.235 69 I HN 0.768 nan 8.210 nan 0.000 0.423 70 R N 3.414 123.929 120.500 0.025 0.000 2.615 70 R HA 0.760 5.099 4.340 -0.001 0.000 0.270 70 R C -0.009 176.347 176.300 0.092 0.000 1.081 70 R CA -0.344 55.785 56.100 0.048 0.000 1.154 70 R CB 0.612 30.928 30.300 0.027 0.000 1.063 70 R HN 0.899 nan 8.270 nan 0.000 0.519 71 G N 0.367 109.110 108.800 -0.094 0.000 2.735 71 G HA2 0.205 4.164 3.960 -0.001 0.000 0.301 71 G HA3 0.205 4.164 3.960 -0.001 0.000 0.301 71 G C -0.116 174.426 174.900 -0.597 0.000 1.279 71 G CA -0.834 43.930 45.100 -0.561 0.000 1.019 71 G HN 0.618 nan 8.290 nan 0.000 0.497 72 K N -0.931 118.885 120.400 -0.973 0.000 2.034 72 K HA -0.176 4.143 4.320 -0.001 0.000 0.214 72 K C 2.001 178.500 176.600 -0.168 0.000 1.051 72 K CA 2.020 58.065 56.287 -0.403 0.000 0.931 72 K CB -0.651 31.774 32.500 -0.124 0.000 0.715 72 K HN 0.480 nan 8.250 nan 0.000 0.446 73 Y N 1.703 121.865 120.300 -0.231 0.000 2.224 73 Y HA -0.157 4.393 4.550 -0.001 0.000 0.289 73 Y C 1.982 177.803 175.900 -0.132 0.000 1.146 73 Y CA 1.173 59.195 58.100 -0.130 0.000 1.182 73 Y CB -0.832 37.587 38.460 -0.068 0.000 0.983 73 Y HN 0.262 nan 8.280 nan 0.000 0.524 74 D N -0.290 120.107 120.400 -0.005 0.000 2.117 74 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 74 D C 2.067 178.296 176.300 -0.119 0.000 0.982 74 D CA 1.365 55.343 54.000 -0.036 0.000 0.828 74 D CB -0.270 40.504 40.800 -0.044 0.000 0.967 74 D HN 0.316 nan 8.370 nan 0.000 0.464 75 Q N 1.055 120.674 119.800 -0.302 0.000 2.084 75 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 75 Q C 2.219 178.088 176.000 -0.218 0.000 0.978 75 Q CA 0.955 56.492 55.803 -0.443 0.000 0.844 75 Q CB -0.504 27.558 28.738 -1.127 0.000 0.898 75 Q HN 0.283 nan 8.270 nan 0.000 0.426 76 L N -0.350 120.799 121.223 -0.124 0.000 2.265 76 L HA -0.137 4.202 4.340 -0.001 0.000 0.215 76 L C 2.108 179.066 176.870 0.148 0.000 1.117 76 L CA 0.824 55.672 54.840 0.014 0.000 0.782 76 L CB -0.271 41.797 42.059 0.015 0.000 0.914 76 L HN 0.322 nan 8.230 nan 0.000 0.441 77 I N -0.920 119.721 120.570 0.118 0.000 2.429 77 I HA -0.104 4.066 4.170 -0.001 0.000 0.247 77 I C 2.707 178.909 176.117 0.142 0.000 1.099 77 I CA 0.773 62.215 61.300 0.236 0.000 1.422 77 I CB -0.313 37.791 38.000 0.172 0.000 1.112 77 I HN 0.097 nan 8.210 nan 0.000 0.430 78 A N 1.772 124.603 122.820 0.019 0.000 1.978 78 A HA -0.240 4.079 4.320 -0.001 0.000 0.220 78 A C 2.379 179.933 177.584 -0.051 0.000 1.170 78 A CA 1.977 53.992 52.037 -0.036 0.000 0.636 78 A CB -0.769 18.185 19.000 -0.077 0.000 0.810 78 A HN 0.601 nan 8.150 nan 0.000 0.448 79 M N 0.246 119.812 119.600 -0.056 0.000 2.557 79 M HA 0.021 4.501 4.480 -0.001 0.000 0.259 79 M C 0.980 177.195 176.300 -0.142 0.000 1.086 79 M CA 0.957 56.209 55.300 -0.080 0.000 1.096 79 M CB -0.809 31.753 32.600 -0.064 0.000 1.424 79 M HN 0.373 nan 8.290 nan 0.000 0.488 80 S N 1.361 116.945 115.700 -0.194 0.000 2.572 80 S HA 0.038 4.507 4.470 -0.001 0.000 0.279 80 S C 0.055 174.538 174.600 -0.195 0.000 1.341 80 S CA -0.708 57.250 58.200 -0.404 0.000 1.043 80 S CB 0.542 63.461 63.200 -0.470 0.000 0.887 80 S HN 0.457 nan 8.310 nan 0.000 0.516 81 D N 2.417 122.689 120.400 -0.213 0.000 2.531 81 D HA 0.053 4.693 4.640 -0.001 0.000 0.239 81 D C -1.285 174.976 176.300 -0.065 0.000 1.144 81 D CA -1.341 52.594 54.000 -0.108 0.000 0.869 81 D CB 0.884 41.642 40.800 -0.072 0.000 1.160 81 D HN 0.273 nan 8.370 nan 0.000 0.484 82 P HA -0.150 nan 4.420 nan 0.000 0.217 82 P C 0.525 177.702 177.300 -0.205 0.000 1.148 82 P CA 1.272 64.234 63.100 -0.230 0.000 0.828 82 P CB 0.109 31.544 31.700 -0.442 0.000 0.783 83 H N -1.866 117.254 119.070 0.084 0.000 2.520 83 H HA 0.436 4.992 4.556 -0.001 0.000 0.284 83 H C 0.627 176.015 175.328 0.100 0.000 1.037 83 H CA -0.650 55.438 56.048 0.066 0.000 1.168 83 H CB -0.308 29.468 29.762 0.023 0.000 1.497 83 H HN 0.036 nan 8.280 nan 0.000 0.547 84 A N 0.754 123.704 122.820 0.216 0.000 2.546 84 A HA 0.265 4.584 4.320 -0.001 0.000 0.243 84 A C 1.746 179.493 177.584 0.270 0.000 1.063 84 A CA 0.576 52.721 52.037 0.180 0.000 0.757 84 A CB 0.116 19.182 19.000 0.111 0.000 0.991 84 A HN 0.464 nan 8.150 nan 0.000 0.503 85 G N 1.250 110.135 108.800 0.140 0.000 2.551 85 G HA2 0.290 4.250 3.960 -0.001 0.000 0.216 85 G HA3 0.290 4.250 3.960 -0.001 0.000 0.216 85 G C 0.116 175.084 174.900 0.114 0.000 1.137 85 G CA 0.906 46.099 45.100 0.156 0.000 0.798 85 G HN 0.957 nan 8.290 nan 0.000 0.536 86 D N -2.125 118.208 120.400 -0.112 0.000 2.596 86 D HA 0.413 5.053 4.640 -0.001 0.000 0.234 86 D C -2.678 173.185 176.300 -0.729 0.000 1.181 86 D CA -1.845 51.955 54.000 -0.333 0.000 0.856 86 D CB 1.931 42.635 40.800 -0.159 0.000 1.498 86 D HN -0.120 nan 8.370 nan 0.000 0.446 87 P HA 0.203 nan 4.420 nan 0.000 0.243 87 P C 0.317 177.342 177.300 -0.458 0.000 1.672 87 P CA -0.287 62.295 63.100 -0.865 0.000 1.000 87 P CB 0.514 31.642 31.700 -0.955 0.000 1.562 88 K N 0.567 120.805 120.400 -0.269 0.000 2.147 88 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 88 K C 1.899 178.387 176.600 -0.186 0.000 1.049 88 K CA 1.488 57.659 56.287 -0.193 0.000 0.936 88 K CB -1.192 31.242 32.500 -0.110 0.000 0.722 88 K HN 0.271 nan 8.250 nan 0.000 0.446 89 Y N -0.674 119.502 120.300 -0.206 0.000 2.298 89 Y HA -0.176 4.374 4.550 -0.001 0.000 0.287 89 Y C 1.490 177.310 175.900 -0.134 0.000 1.164 89 Y CA 1.047 59.058 58.100 -0.148 0.000 1.229 89 Y CB -0.942 37.433 38.460 -0.141 0.000 0.977 89 Y HN -0.029 nan 8.280 nan 0.000 0.538 90 I N 1.051 120.990 120.570 -1.051 0.000 2.335 90 I HA -0.276 3.893 4.170 -0.001 0.000 0.251 90 I C 1.679 177.568 176.117 -0.379 0.000 1.129 90 I CA 1.627 62.446 61.300 -0.802 0.000 1.402 90 I CB -0.458 37.080 38.000 -0.770 0.000 1.069 90 I HN 0.290 nan 8.210 nan 0.000 0.424 91 D N 0.894 121.124 120.400 -0.283 0.000 2.310 91 D HA -0.123 4.517 4.640 -0.001 0.000 0.212 91 D C 1.913 178.139 176.300 -0.123 0.000 0.965 91 D CA 0.971 54.866 54.000 -0.175 0.000 0.879 91 D CB 0.004 40.721 40.800 -0.138 0.000 0.921 91 D HN 0.400 nan 8.370 nan 0.000 0.510 92 K N 0.013 120.347 120.400 -0.110 0.000 2.361 92 K HA 0.127 4.446 4.320 -0.001 0.000 0.196 92 K C 0.805 177.374 176.600 -0.052 0.000 1.039 92 K CA -0.070 56.182 56.287 -0.060 0.000 1.001 92 K CB 0.523 33.007 32.500 -0.027 0.000 0.795 92 K HN 0.077 nan 8.250 nan 0.000 0.495 93 L N 2.229 123.403 121.223 -0.082 0.000 2.461 93 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 93 L C 0.509 177.347 176.870 -0.053 0.000 1.197 93 L CA -0.131 54.673 54.840 -0.061 0.000 0.836 93 L CB 0.354 42.356 42.059 -0.095 0.000 1.105 93 L HN 0.037 nan 8.230 nan 0.000 0.477 94 E N 5.196 125.381 120.200 -0.023 0.000 1.852 94 E HA 0.241 4.591 4.350 -0.001 0.000 0.276 94 E C -0.318 176.273 176.600 -0.015 0.000 1.163 94 E CA 0.070 56.462 56.400 -0.013 0.000 1.117 94 E CB -0.217 29.489 29.700 0.009 0.000 1.124 94 E HN 0.441 nan 8.360 nan 0.000 0.458 95 I N -2.451 118.091 120.570 -0.046 0.000 3.074 95 I HA 0.617 4.787 4.170 -0.001 0.000 0.310 95 I C -2.711 173.353 176.117 -0.088 0.000 1.153 95 I CA -3.071 58.192 61.300 -0.062 0.000 0.993 95 I CB 1.918 39.852 38.000 -0.112 0.000 1.237 95 I HN -0.179 nan 8.210 nan 0.000 0.443 96 P HA 0.131 nan 4.420 nan 0.000 0.269 96 P C -0.306 176.893 177.300 -0.169 0.000 1.217 96 P CA 0.010 63.062 63.100 -0.080 0.000 0.783 96 P CB 0.542 32.246 31.700 0.007 0.000 0.898 97 D N -0.010 120.353 120.400 -0.061 0.000 2.104 97 D HA -0.198 4.441 4.640 -0.001 0.000 0.194 97 D C 1.768 178.001 176.300 -0.113 0.000 0.994 97 D CA 1.465 55.423 54.000 -0.071 0.000 0.830 97 D CB -0.666 40.128 40.800 -0.010 0.000 0.959 97 D HN 0.619 nan 8.370 nan 0.000 0.452 98 H N 0.335 119.358 119.070 -0.079 0.000 2.387 98 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 98 H C 2.210 177.444 175.328 -0.157 0.000 1.099 98 H CA 0.814 56.798 56.048 -0.108 0.000 1.315 98 H CB -0.824 28.880 29.762 -0.097 0.000 1.380 98 H HN 0.141 nan 8.280 nan 0.000 0.513 99 L N 1.432 122.074 121.223 -0.969 0.000 2.093 99 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 99 L C 2.450 179.070 176.870 -0.416 0.000 1.085 99 L CA 1.494 55.912 54.840 -0.704 0.000 0.755 99 L CB -0.550 41.074 42.059 -0.726 0.000 0.904 99 L HN 0.105 nan 8.230 nan 0.000 0.435 100 K N -0.609 119.591 120.400 -0.332 0.000 2.032 100 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 100 K C 2.071 178.550 176.600 -0.201 0.000 1.048 100 K CA 1.513 57.649 56.287 -0.252 0.000 0.927 100 K CB -0.447 31.931 32.500 -0.204 0.000 0.712 100 K HN 0.460 nan 8.250 nan 0.000 0.441 101 A N 1.426 124.146 122.820 -0.166 0.000 1.858 101 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 101 A C 2.389 179.925 177.584 -0.079 0.000 1.190 101 A CA 2.526 54.500 52.037 -0.104 0.000 0.617 101 A CB -1.301 17.646 19.000 -0.087 0.000 0.827 101 A HN 0.529 nan 8.150 nan 0.000 0.443 102 T N -1.488 112.979 114.554 -0.144 0.000 2.821 102 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 102 T C 1.840 176.514 174.700 -0.043 0.000 1.046 102 T CA 1.442 63.466 62.100 -0.126 0.000 1.139 102 T CB -0.531 68.190 68.868 -0.244 0.000 0.871 102 T HN 0.285 nan 8.240 nan 0.000 0.454 103 L N 0.307 121.447 121.223 -0.138 0.000 2.044 103 L HA 0.019 4.358 4.340 -0.001 0.000 0.205 103 L C 3.024 179.903 176.870 0.016 0.000 1.075 103 L CA 1.433 56.217 54.840 -0.094 0.000 0.747 103 L CB -0.422 41.520 42.059 -0.195 0.000 0.903 103 L HN 0.223 nan 8.230 nan 0.000 0.435 104 K N -0.649 119.729 120.400 -0.037 0.000 2.063 104 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 104 K C 2.108 178.787 176.600 0.131 0.000 1.048 104 K CA 1.894 58.178 56.287 -0.005 0.000 0.928 104 K CB -0.417 32.033 32.500 -0.083 0.000 0.713 104 K HN 0.181 nan 8.250 nan 0.000 0.442 105 Y N 1.940 122.237 120.300 -0.005 0.000 2.128 105 Y HA -0.277 4.272 4.550 -0.000 0.000 0.284 105 Y C 2.219 178.143 175.900 0.040 0.000 1.154 105 Y CA 2.026 60.132 58.100 0.008 0.000 1.149 105 Y CB -0.547 37.888 38.460 -0.043 0.000 0.976 105 Y HN -0.040 nan 8.280 nan 0.000 0.505 106 T N 0.111 114.740 114.554 0.125 0.000 2.746 106 T HA -0.272 4.078 4.350 -0.001 0.000 0.267 106 T C 1.331 176.035 174.700 0.008 0.000 1.039 106 T CA 1.619 63.733 62.100 0.024 0.000 1.142 106 T CB -0.865 68.063 68.868 0.100 0.000 0.866 106 T HN 0.719 nan 8.240 nan 0.000 0.444 107 W N 2.057 123.315 121.300 -0.071 0.000 2.318 107 W HA -0.165 4.494 4.660 -0.001 0.000 0.313 107 W C 2.151 178.627 176.519 -0.072 0.000 1.221 107 W CA 1.468 58.791 57.345 -0.037 0.000 1.266 107 W CB -0.109 29.363 29.460 0.020 0.000 1.150 107 W HN 0.321 nan 8.180 nan 0.000 0.496 108 E N -0.085 120.286 120.200 0.285 0.000 2.047 108 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 108 E C 2.002 178.493 176.600 -0.181 0.000 0.987 108 E CA 1.301 57.762 56.400 0.101 0.000 0.799 108 E CB -0.283 29.505 29.700 0.147 0.000 0.752 108 E HN -0.019 nan 8.360 nan 0.000 0.449 109 K N 0.843 121.064 120.400 -0.299 0.000 2.147 109 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 109 K C 1.913 178.363 176.600 -0.251 0.000 1.049 109 K CA 0.745 56.831 56.287 -0.334 0.000 0.936 109 K CB -0.245 31.941 32.500 -0.524 0.000 0.722 109 K HN 0.092 nan 8.250 nan 0.000 0.446 110 L N -0.792 120.278 121.223 -0.255 0.000 2.093 110 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 110 L C 1.156 177.871 176.870 -0.259 0.000 1.085 110 L CA 0.721 55.417 54.840 -0.240 0.000 0.755 110 L CB -0.709 41.204 42.059 -0.244 0.000 0.904 110 L HN 0.441 nan 8.230 nan 0.000 0.435 111 G N -1.365 107.235 108.800 -0.334 0.000 2.782 111 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.228 111 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.228 111 G C 0.179 174.906 174.900 -0.290 0.000 1.372 111 G CA 0.418 45.350 45.100 -0.280 0.000 0.862 111 G HN 0.367 nan 8.290 nan 0.000 0.547 112 H N 0.106 119.018 119.070 -0.264 0.000 2.321 112 H HA -0.033 4.522 4.556 -0.001 0.000 0.300 112 H C 2.453 177.687 175.328 -0.157 0.000 1.087 112 H CA 2.552 58.471 56.048 -0.215 0.000 1.319 112 H CB -0.076 29.609 29.762 -0.128 0.000 1.379 112 H HN 0.688 nan 8.280 nan 0.000 0.501 113 E N -0.600 119.520 120.200 -0.134 0.000 2.085 113 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 113 E C 2.371 178.885 176.600 -0.144 0.000 0.994 113 E CA 1.174 57.491 56.400 -0.139 0.000 0.801 113 E CB -0.481 29.181 29.700 -0.063 0.000 0.743 113 E HN 0.638 nan 8.360 nan 0.000 0.453 114 G N 0.514 109.216 108.800 -0.163 0.000 2.394 114 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.215 114 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.215 114 G C 1.622 176.452 174.900 -0.118 0.000 1.165 114 G CA 0.448 45.466 45.100 -0.137 0.000 0.784 114 G HN 0.147 nan 8.290 nan 0.000 0.535 115 R N 0.203 120.562 120.500 -0.235 0.000 2.081 115 R HA -0.017 4.323 4.340 -0.001 0.000 0.235 115 R C 2.404 178.586 176.300 -0.197 0.000 1.131 115 R CA 1.109 57.066 56.100 -0.239 0.000 0.960 115 R CB -0.174 29.905 30.300 -0.367 0.000 0.856 115 R HN 0.255 nan 8.270 nan 0.000 0.436 116 E N 0.134 120.164 120.200 -0.283 0.000 2.150 116 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 116 E C 1.693 178.223 176.600 -0.116 0.000 0.985 116 E CA 0.973 57.224 56.400 -0.247 0.000 0.814 116 E CB -0.240 29.251 29.700 -0.347 0.000 0.752 116 E HN 0.400 nan 8.360 nan 0.000 0.466 117 Y N 1.428 121.629 120.300 -0.166 0.000 2.181 117 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 117 Y C 2.146 177.992 175.900 -0.090 0.000 1.146 117 Y CA 1.364 59.398 58.100 -0.110 0.000 1.164 117 Y CB -0.250 38.151 38.460 -0.099 0.000 0.982 117 Y HN -0.061 nan 8.280 nan 0.000 0.515 118 L N -0.235 121.008 121.223 0.033 0.000 2.093 118 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 118 L C 2.480 179.279 176.870 -0.119 0.000 1.085 118 L CA 1.361 56.183 54.840 -0.030 0.000 0.755 118 L CB -0.520 41.547 42.059 0.014 0.000 0.904 118 L HN 0.146 nan 8.230 nan 0.000 0.435 119 R N -0.102 120.327 120.500 -0.120 0.000 2.193 119 R HA -0.129 4.211 4.340 -0.001 0.000 0.229 119 R C 1.335 177.559 176.300 -0.128 0.000 1.110 119 R CA 1.003 57.035 56.100 -0.114 0.000 0.988 119 R CB -0.194 30.039 30.300 -0.112 0.000 0.871 119 R HN 0.371 nan 8.270 nan 0.000 0.458 120 D N 0.310 120.597 120.400 -0.187 0.000 2.348 120 D HA 0.038 4.677 4.640 -0.001 0.000 0.211 120 D C 0.378 176.551 176.300 -0.212 0.000 0.998 120 D CA 0.338 54.222 54.000 -0.193 0.000 0.873 120 D CB 0.236 40.898 40.800 -0.230 0.000 0.925 120 D HN 0.123 nan 8.370 nan 0.000 0.524 121 L N 2.255 123.332 121.223 -0.244 0.000 2.455 121 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 121 L C -1.985 174.823 176.870 -0.103 0.000 1.174 121 L CA -1.376 53.347 54.840 -0.194 0.000 0.869 121 L CB 0.213 42.173 42.059 -0.164 0.000 1.130 121 L HN -0.272 nan 8.230 nan 0.000 0.474 122 P HA 0.152 nan 4.420 nan 0.000 0.272 122 P C 0.577 177.822 177.300 -0.091 0.000 1.240 122 P CA -0.204 62.857 63.100 -0.065 0.000 0.791 122 P CB 0.970 32.636 31.700 -0.057 0.000 0.978 123 I N -0.936 119.538 120.570 -0.160 0.000 2.927 123 I HA 0.021 4.190 4.170 -0.001 0.000 0.268 123 I C 0.172 175.913 176.117 -0.628 0.000 1.153 123 I CA 0.686 61.746 61.300 -0.399 0.000 1.459 123 I CB 0.007 37.611 38.000 -0.659 0.000 1.149 123 I HN 0.271 nan 8.210 nan 0.000 0.443 124 Y N 0.909 121.100 120.300 -0.181 0.000 2.409 124 Y HA 0.526 5.076 4.550 -0.001 0.000 0.339 124 Y C -0.390 175.275 175.900 -0.391 0.000 1.033 124 Y CA -1.165 56.719 58.100 -0.360 0.000 1.094 124 Y CB 1.523 39.779 38.460 -0.341 0.000 1.210 124 Y HN -0.147 nan 8.280 nan 0.000 0.456 125 L N 4.072 125.044 121.223 -0.419 0.000 2.287 125 L HA 0.769 5.109 4.340 -0.001 0.000 0.287 125 L C -1.367 175.214 176.870 -0.482 0.000 1.022 125 L CA -0.589 54.008 54.840 -0.404 0.000 0.814 125 L CB 0.938 42.725 42.059 -0.455 0.000 1.217 125 L HN 0.430 nan 8.230 nan 0.000 0.420 126 V N 5.025 124.786 119.914 -0.256 0.000 2.447 126 V HA 0.645 4.764 4.120 -0.001 0.000 0.292 126 V C -0.766 175.316 176.094 -0.020 0.000 1.021 126 V CA -0.391 61.849 62.300 -0.100 0.000 0.850 126 V CB 1.253 33.100 31.823 0.040 0.000 1.005 126 V HN 0.870 nan 8.190 nan 0.000 0.426 127 D N 3.397 123.810 120.400 0.022 0.000 2.838 127 D HA 0.581 5.221 4.640 -0.001 0.000 0.334 127 D C -1.079 175.314 176.300 0.154 0.000 1.315 127 D CA -0.560 53.492 54.000 0.086 0.000 0.917 127 D CB 1.973 42.821 40.800 0.080 0.000 1.435 127 D HN 0.405 nan 8.370 nan 0.000 0.517 128 K N 0.071 120.576 120.400 0.176 0.000 2.350 128 K HA 0.696 5.016 4.320 -0.001 0.000 0.241 128 K C -0.844 175.870 176.600 0.190 0.000 0.994 128 K CA -0.787 55.601 56.287 0.168 0.000 0.839 128 K CB 2.132 34.703 32.500 0.118 0.000 1.244 128 K HN 0.288 nan 8.250 nan 0.000 0.443 129 I N 2.528 123.188 120.570 0.151 0.000 2.437 129 I HA 0.238 4.407 4.170 -0.001 0.000 0.279 129 I C 0.633 176.782 176.117 0.053 0.000 1.028 129 I CA -0.048 61.313 61.300 0.102 0.000 1.142 129 I CB 1.043 39.112 38.000 0.114 0.000 1.266 129 I HN 0.985 nan 8.210 nan 0.000 0.461 130 G N 6.527 115.344 108.800 0.029 0.000 2.561 130 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.289 130 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.289 130 G C 0.684 175.603 174.900 0.031 0.000 1.169 130 G CA 0.694 45.802 45.100 0.014 0.000 0.980 130 G HN 0.753 nan 8.290 nan 0.000 0.550 131 K N 0.889 121.304 120.400 0.026 0.000 2.379 131 K HA 0.211 4.531 4.320 -0.001 0.000 0.194 131 K C 0.438 177.065 176.600 0.044 0.000 1.031 131 K CA 0.391 56.695 56.287 0.029 0.000 1.037 131 K CB 0.106 32.616 32.500 0.016 0.000 0.824 131 K HN 0.367 nan 8.250 nan 0.000 0.516 132 N N 3.029 121.763 118.700 0.057 0.000 2.444 132 N HA 0.062 4.802 4.740 -0.001 0.000 0.271 132 N C -0.767 174.815 175.510 0.121 0.000 1.069 132 N CA -0.014 53.084 53.050 0.080 0.000 0.965 132 N CB 1.088 39.623 38.487 0.080 0.000 1.092 132 N HN 0.229 nan 8.380 nan 0.000 0.476 133 E N 1.580 121.861 120.200 0.136 0.000 2.338 133 E HA 0.237 4.587 4.350 -0.001 0.000 0.272 133 E C 0.023 176.824 176.600 0.336 0.000 1.029 133 E CA -0.245 56.287 56.400 0.220 0.000 0.872 133 E CB 0.908 30.710 29.700 0.171 0.000 1.015 133 E HN 0.503 nan 8.360 nan 0.000 0.417 134 I N -0.482 120.287 120.570 0.332 0.000 2.934 134 I HA 0.641 4.810 4.170 -0.001 0.000 0.306 134 I C -1.211 174.924 176.117 0.029 0.000 1.110 134 I CA -0.985 60.451 61.300 0.228 0.000 1.019 134 I CB 1.498 39.592 38.000 0.157 0.000 1.227 134 I HN 0.364 nan 8.210 nan 0.000 0.434 135 F N 2.275 122.003 119.950 -0.369 0.000 2.565 135 F HA 0.902 5.428 4.527 -0.001 0.000 0.313 135 F C -0.187 175.439 175.800 -0.291 0.000 1.091 135 F CA -0.286 57.362 58.000 -0.587 0.000 0.915 135 F CB 2.211 40.479 39.000 -1.221 0.000 1.208 135 F HN 0.851 nan 8.300 nan 0.000 0.453 136 G N 3.560 111.979 108.800 -0.636 0.000 2.638 136 G HA2 0.634 4.593 3.960 -0.001 0.000 0.302 136 G HA3 0.634 4.593 3.960 -0.001 0.000 0.302 136 G C -2.429 172.250 174.900 -0.369 0.000 1.365 136 G CA -0.902 43.997 45.100 -0.336 0.000 0.987 136 G HN 0.896 nan 8.290 nan 0.000 0.495 137 V N 2.187 122.032 119.914 -0.116 0.000 3.120 137 V HA 0.449 4.568 4.120 -0.001 0.000 0.303 137 V C 0.555 176.646 176.094 -0.005 0.000 1.238 137 V CA -0.774 61.479 62.300 -0.079 0.000 1.008 137 V CB 1.816 33.680 31.823 0.068 0.000 1.064 137 V HN 0.880 nan 8.190 nan 0.000 0.434 138 Y N 4.212 124.441 120.300 -0.118 0.000 2.070 138 Y HA 0.081 4.631 4.550 -0.001 0.000 0.279 138 Y C 1.630 177.530 175.900 -0.000 0.000 1.134 138 Y CA 2.758 60.838 58.100 -0.032 0.000 1.113 138 Y CB -0.331 38.144 38.460 0.025 0.000 0.981 138 Y HN 0.726 nan 8.280 nan 0.000 0.487 139 G N -0.952 107.804 108.800 -0.073 0.000 2.655 139 G HA2 0.238 4.197 3.960 -0.001 0.000 0.217 139 G HA3 0.238 4.197 3.960 -0.001 0.000 0.217 139 G C -0.233 174.634 174.900 -0.056 0.000 1.279 139 G CA 0.530 45.547 45.100 -0.139 0.000 0.870 139 G HN 0.566 nan 8.290 nan 0.000 0.560 140 S N -1.412 114.294 115.700 0.009 0.000 2.596 140 S HA 0.516 4.985 4.470 -0.001 0.000 0.270 140 S C -2.644 171.995 174.600 0.065 0.000 1.155 140 S CA -0.860 57.360 58.200 0.033 0.000 0.827 140 S CB 1.861 65.074 63.200 0.021 0.000 1.130 140 S HN -0.050 nan 8.310 nan 0.000 0.467 141 P HA -0.051 nan 4.420 nan 0.000 0.216 141 P C 1.448 178.773 177.300 0.043 0.000 1.150 141 P CA 0.827 63.969 63.100 0.069 0.000 0.837 141 P CB 0.030 31.707 31.700 -0.039 0.000 0.786 142 V N -1.225 118.698 119.914 0.014 0.000 2.453 142 V HA -0.067 4.053 4.120 -0.001 0.000 0.247 142 V C 1.083 177.199 176.094 0.037 0.000 1.048 142 V CA 1.314 63.621 62.300 0.012 0.000 1.049 142 V CB -0.653 31.168 31.823 -0.005 0.000 0.672 142 V HN 0.210 nan 8.190 nan 0.000 0.457 143 N N -0.905 117.820 118.700 0.043 0.000 2.607 143 N HA 0.226 4.966 4.740 -0.001 0.000 0.271 143 N C -2.345 173.177 175.510 0.019 0.000 1.142 143 N CA -1.322 51.757 53.050 0.049 0.000 0.810 143 N CB 2.164 40.692 38.487 0.069 0.000 1.306 143 N HN -0.056 nan 8.380 nan 0.000 0.536 144 P HA -0.090 nan 4.420 nan 0.000 0.216 144 P C 0.656 177.787 177.300 -0.282 0.000 1.157 144 P CA 1.584 64.497 63.100 -0.312 0.000 0.880 144 P CB 0.151 31.428 31.700 -0.704 0.000 0.791 145 F N -1.967 118.073 119.950 0.149 0.000 2.622 145 F HA 0.113 4.639 4.527 -0.001 0.000 0.288 145 F C 1.675 177.612 175.800 0.228 0.000 1.120 145 F CA 0.709 58.825 58.000 0.194 0.000 1.423 145 F CB -0.545 38.493 39.000 0.064 0.000 1.127 145 F HN -0.146 nan 8.300 nan 0.000 0.588 146 D N -0.373 120.210 120.400 0.306 0.000 2.398 146 D HA 0.153 4.793 4.640 -0.001 0.000 0.210 146 D C 1.234 177.628 176.300 0.157 0.000 1.094 146 D CA 0.300 54.435 54.000 0.226 0.000 0.839 146 D CB 0.271 41.179 40.800 0.180 0.000 0.963 146 D HN 0.115 nan 8.370 nan 0.000 0.506 147 G N 0.873 109.749 108.800 0.127 0.000 2.415 147 G HA2 0.288 4.248 3.960 -0.001 0.000 0.269 147 G HA3 0.288 4.248 3.960 -0.001 0.000 0.269 147 G C -0.444 174.489 174.900 0.054 0.000 1.209 147 G CA -0.223 44.923 45.100 0.077 0.000 0.835 147 G HN -0.025 nan 8.290 nan 0.000 0.534 148 E N 1.899 122.133 120.200 0.056 0.000 2.218 148 E HA 0.369 4.719 4.350 -0.001 0.000 0.263 148 E C -0.821 175.835 176.600 0.094 0.000 0.879 148 E CA -0.696 55.731 56.400 0.046 0.000 0.762 148 E CB 1.334 31.068 29.700 0.056 0.000 1.166 148 E HN 0.355 nan 8.360 nan 0.000 0.415 149 I N 6.013 126.644 120.570 0.102 0.000 2.297 149 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 149 I C 0.100 176.374 176.117 0.261 0.000 1.033 149 I CA -0.594 60.842 61.300 0.226 0.000 1.253 149 I CB 0.784 38.910 38.000 0.211 0.000 1.396 149 I HN 0.470 nan 8.210 nan 0.000 0.476 150 L N 8.741 130.141 121.223 0.294 0.000 2.439 150 L HA 0.295 4.635 4.340 -0.001 0.000 0.269 150 L C -1.973 175.004 176.870 0.178 0.000 1.179 150 L CA -1.430 53.474 54.840 0.107 0.000 0.828 150 L CB 0.153 42.134 42.059 -0.130 0.000 1.106 150 L HN 0.355 nan 8.230 nan 0.000 0.467 151 P HA 0.112 nan 4.420 nan 0.000 0.283 151 P C -0.670 176.669 177.300 0.066 0.000 1.271 151 P CA -0.265 62.924 63.100 0.149 0.000 0.841 151 P CB 1.068 32.837 31.700 0.115 0.000 1.122 152 D N -0.946 119.506 120.400 0.087 0.000 2.699 152 D HA -0.131 4.509 4.640 -0.001 0.000 0.239 152 D C -0.421 175.881 176.300 0.003 0.000 1.136 152 D CA 1.186 55.200 54.000 0.022 0.000 0.668 152 D CB -0.693 40.052 40.800 -0.091 0.000 1.060 152 D HN 0.244 nan 8.370 nan 0.000 0.429 153 Q N -0.099 119.750 119.800 0.081 0.000 2.306 153 Q HA 0.612 4.951 4.340 -0.001 0.000 0.269 153 Q C -2.031 173.990 176.000 0.035 0.000 1.053 153 Q CA -1.442 54.256 55.803 -0.174 0.000 0.879 153 Q CB 0.732 28.981 28.738 -0.815 0.000 1.344 153 Q HN 0.188 nan 8.270 nan 0.000 0.464 154 P HA 0.120 nan 4.420 nan 0.000 0.274 154 P C 0.324 177.722 177.300 0.162 0.000 1.237 154 P CA -0.058 63.085 63.100 0.071 0.000 0.793 154 P CB 0.516 32.232 31.700 0.028 0.000 0.977 155 T N 0.467 115.140 114.554 0.199 0.000 2.685 155 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 155 T C 1.878 176.696 174.700 0.196 0.000 1.034 155 T CA 2.435 64.685 62.100 0.250 0.000 1.149 155 T CB -0.846 68.112 68.868 0.149 0.000 0.860 155 T HN 0.684 nan 8.240 nan 0.000 0.449 156 S N 0.820 116.590 115.700 0.117 0.000 2.400 156 S HA -0.213 4.256 4.470 -0.001 0.000 0.232 156 S C 1.856 176.500 174.600 0.074 0.000 1.025 156 S CA 1.236 59.489 58.200 0.087 0.000 0.993 156 S CB -0.938 62.299 63.200 0.061 0.000 0.808 156 S HN 0.655 nan 8.310 nan 0.000 0.478 157 Y N 1.662 121.889 120.300 -0.122 0.000 2.145 157 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 157 Y C 2.025 177.769 175.900 -0.260 0.000 1.145 157 Y CA 1.566 59.512 58.100 -0.257 0.000 1.148 157 Y CB -0.629 37.549 38.460 -0.469 0.000 0.981 157 Y HN 0.232 nan 8.280 nan 0.000 0.507 158 Y N 0.496 120.883 120.300 0.145 0.000 2.314 158 Y HA -0.117 4.433 4.550 -0.001 0.000 0.293 158 Y C 2.604 178.525 175.900 0.034 0.000 1.129 158 Y CA 1.409 59.538 58.100 0.049 0.000 1.201 158 Y CB -0.806 37.736 38.460 0.138 0.000 0.999 158 Y HN 0.279 nan 8.280 nan 0.000 0.541 159 E N 0.431 120.748 120.200 0.195 0.000 2.085 159 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 159 E C 2.305 179.021 176.600 0.193 0.000 0.994 159 E CA 1.176 57.703 56.400 0.211 0.000 0.801 159 E CB -0.172 29.620 29.700 0.154 0.000 0.743 159 E HN 0.406 nan 8.360 nan 0.000 0.453 160 A N 0.652 123.505 122.820 0.056 0.000 1.969 160 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 160 A C 2.087 179.625 177.584 -0.077 0.000 1.169 160 A CA 0.919 52.948 52.037 -0.014 0.000 0.635 160 A CB -0.382 18.576 19.000 -0.069 0.000 0.810 160 A HN 0.332 nan 8.150 nan 0.000 0.445 161 I N -1.710 118.796 120.570 -0.107 0.000 2.500 161 I HA -0.150 4.020 4.170 -0.001 0.000 0.252 161 I C 2.468 178.566 176.117 -0.033 0.000 1.142 161 I CA 1.251 62.487 61.300 -0.107 0.000 1.451 161 I CB -0.068 37.844 38.000 -0.145 0.000 1.093 161 I HN 0.349 nan 8.210 nan 0.000 0.430 162 M N 0.404 120.029 119.600 0.042 0.000 2.349 162 M HA -0.066 4.413 4.480 -0.001 0.000 0.266 162 M C 2.168 178.437 176.300 -0.053 0.000 1.076 162 M CA 1.425 56.765 55.300 0.066 0.000 1.126 162 M CB -0.377 32.337 32.600 0.189 0.000 1.392 162 M HN -0.057 nan 8.290 nan 0.000 0.440 163 R N 0.104 120.490 120.500 -0.189 0.000 2.113 163 R HA -0.157 4.183 4.340 -0.001 0.000 0.244 163 R C -1.058 175.003 176.300 -0.397 0.000 1.142 163 R CA 2.020 57.748 56.100 -0.621 0.000 0.953 163 R CB -1.532 28.416 30.300 -0.586 0.000 0.860 163 R HN 0.275 nan 8.270 nan 0.000 0.438 164 P HA -0.058 nan 4.420 nan 0.000 0.234 164 P C -0.012 177.180 177.300 -0.181 0.000 1.167 164 P CA 0.992 63.977 63.100 -0.192 0.000 0.763 164 P CB 0.277 31.886 31.700 -0.152 0.000 0.835 165 V N -4.095 115.727 119.914 -0.153 0.000 2.925 165 V HA 0.219 4.338 4.120 -0.001 0.000 0.361 165 V C 1.320 177.440 176.094 0.043 0.000 1.361 165 V CA -0.509 61.749 62.300 -0.069 0.000 1.184 165 V CB -0.440 31.275 31.823 -0.179 0.000 1.245 165 V HN 0.039 nan 8.190 nan 0.000 0.575 166 K N -0.347 120.015 120.400 -0.064 0.000 2.515 166 K HA -0.025 4.295 4.320 -0.001 0.000 0.196 166 K C 1.173 177.773 176.600 0.000 0.000 1.038 166 K CA 1.410 57.698 56.287 0.000 0.000 0.967 166 K CB 0.081 32.523 32.500 -0.097 0.000 0.780 166 K HN 0.431 nan 8.250 nan 0.000 0.483 167 E N 0.420 120.558 120.200 -0.103 0.000 2.427 167 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 167 E C -0.619 175.801 176.600 -0.299 0.000 1.028 167 E CA 0.568 56.828 56.400 -0.233 0.000 0.864 167 E CB -0.078 29.396 29.700 -0.375 0.000 0.813 167 E HN 0.388 nan 8.360 nan 0.000 0.514 168 Y N -0.060 120.241 120.300 0.002 0.000 2.387 168 Y HA 0.212 4.761 4.550 -0.001 0.000 0.330 168 Y C 1.510 177.446 175.900 0.061 0.000 1.133 168 Y CA -0.753 57.374 58.100 0.044 0.000 1.152 168 Y CB 1.203 39.706 38.460 0.072 0.000 1.215 168 Y HN -0.185 nan 8.280 nan 0.000 0.466 169 E N 1.583 121.917 120.200 0.224 0.000 2.208 169 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 169 E C -0.099 176.595 176.600 0.157 0.000 0.988 169 E CA 0.937 57.430 56.400 0.155 0.000 0.828 169 E CB 0.348 30.119 29.700 0.118 0.000 0.763 169 E HN 0.657 nan 8.360 nan 0.000 0.478 170 M N 0.395 120.107 119.600 0.187 0.000 2.378 170 M HA 0.309 4.789 4.480 -0.001 0.000 0.289 170 M C -2.004 174.383 176.300 0.146 0.000 1.136 170 M CA -0.897 54.492 55.300 0.149 0.000 0.917 170 M CB 1.984 34.663 32.600 0.132 0.000 1.669 170 M HN -0.050 nan 8.290 nan 0.000 0.461 171 L N 5.841 127.138 121.223 0.123 0.000 2.305 171 L HA 0.636 4.976 4.340 -0.001 0.000 0.284 171 L C -1.989 174.941 176.870 0.100 0.000 1.013 171 L CA -0.237 54.673 54.840 0.116 0.000 0.819 171 L CB 1.441 43.568 42.059 0.113 0.000 1.227 171 L HN 0.743 nan 8.230 nan 0.000 0.417 172 L N 6.624 127.894 121.223 0.079 0.000 2.282 172 L HA 0.761 5.101 4.340 -0.001 0.000 0.288 172 L C -0.500 176.400 176.870 0.050 0.000 1.033 172 L CA -0.907 53.975 54.840 0.070 0.000 0.807 172 L CB 1.611 43.705 42.059 0.059 0.000 1.209 172 L HN 0.558 nan 8.230 nan 0.000 0.423 173 V N -0.405 119.542 119.914 0.055 0.000 3.078 173 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 173 V C 0.146 176.236 176.094 -0.007 0.000 1.138 173 V CA -0.352 61.957 62.300 0.015 0.000 1.007 173 V CB 1.735 33.569 31.823 0.019 0.000 1.045 173 V HN 0.734 nan 8.190 nan 0.000 0.432 174 A N 1.025 123.784 122.820 -0.102 0.000 2.085 174 A HA 0.176 4.496 4.320 -0.001 0.000 0.208 174 A C 2.061 179.509 177.584 -0.226 0.000 1.191 174 A CA 1.086 53.051 52.037 -0.120 0.000 0.799 174 A CB -0.495 18.465 19.000 -0.066 0.000 0.877 174 A HN 1.575 nan 8.150 nan 0.000 0.473 175 S N 1.107 116.590 115.700 -0.362 0.000 2.407 175 S HA -0.127 4.343 4.470 -0.001 0.000 0.235 175 S C -0.503 174.033 174.600 -0.106 0.000 1.036 175 S CA 1.736 59.759 58.200 -0.295 0.000 1.013 175 S CB -1.721 61.329 63.200 -0.251 0.000 0.820 175 S HN 0.408 nan 8.310 nan 0.000 0.476 176 P HA 0.002 nan 4.420 nan 0.000 0.220 176 P C 0.826 178.159 177.300 0.054 0.000 1.148 176 P CA 1.167 64.307 63.100 0.066 0.000 0.803 176 P CB -0.045 31.718 31.700 0.105 0.000 0.782 177 R N -5.413 115.056 120.500 -0.051 0.000 3.902 177 R HA -0.202 4.138 4.340 -0.001 0.000 0.445 177 R C -0.186 175.952 176.300 -0.270 0.000 0.709 177 R CA 1.496 57.484 56.100 -0.186 0.000 1.607 177 R CB -2.662 27.458 30.300 -0.300 0.000 2.233 177 R HN 0.349 nan 8.270 nan 0.000 0.430 178 Y N 0.610 120.884 120.300 -0.043 0.000 2.549 178 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 178 Y C -1.906 173.902 175.900 -0.153 0.000 1.053 178 Y CA -2.655 55.399 58.100 -0.077 0.000 1.105 178 Y CB 1.159 39.569 38.460 -0.083 0.000 1.258 178 Y HN -0.229 nan 8.280 nan 0.000 0.478 179 P HA 0.059 nan 4.420 nan 0.000 0.264 179 P C -1.289 175.755 177.300 -0.425 0.000 1.193 179 P CA 0.345 63.071 63.100 -0.625 0.000 0.763 179 P CB 0.435 31.289 31.700 -1.411 0.000 0.810 180 L N 3.711 124.824 121.223 -0.185 0.000 2.436 180 L HA 0.632 4.971 4.340 -0.001 0.000 0.268 180 L C -1.266 175.668 176.870 0.107 0.000 0.974 180 L CA -0.252 54.548 54.840 -0.067 0.000 0.826 180 L CB 2.353 44.373 42.059 -0.065 0.000 1.291 180 L HN 0.114 nan 8.230 nan 0.000 0.406 181 D N 4.151 124.587 120.400 0.060 0.000 2.517 181 D HA 0.530 5.169 4.640 -0.001 0.000 0.263 181 D C -1.236 175.056 176.300 -0.014 0.000 1.233 181 D CA 0.032 54.096 54.000 0.107 0.000 0.849 181 D CB 1.180 42.127 40.800 0.246 0.000 1.261 181 D HN 0.727 nan 8.370 nan 0.000 0.516 182 A N 2.645 125.387 122.820 -0.131 0.000 2.249 182 A HA 0.628 4.948 4.320 -0.001 0.000 0.314 182 A C 0.026 177.593 177.584 -0.028 0.000 1.290 182 A CA -0.677 51.273 52.037 -0.145 0.000 0.893 182 A CB 0.546 19.265 19.000 -0.469 0.000 1.165 182 A HN 0.490 nan 8.150 nan 0.000 0.530 183 M N 3.633 123.245 119.600 0.019 0.000 2.249 183 M HA 0.550 5.029 4.480 -0.001 0.000 0.351 183 M C 0.350 176.685 176.300 0.057 0.000 1.180 183 M CA 0.416 55.739 55.300 0.039 0.000 1.127 183 M CB 0.832 33.451 32.600 0.032 0.000 1.546 183 M HN 0.858 nan 8.290 nan 0.000 0.461 184 T N 1.586 116.175 114.554 0.058 0.000 2.841 184 T HA 0.450 4.799 4.350 -0.001 0.000 0.296 184 T C 0.735 175.415 174.700 -0.032 0.000 1.166 184 T CA -0.469 61.657 62.100 0.043 0.000 1.007 184 T CB 0.871 69.810 68.868 0.118 0.000 1.253 184 T HN 0.880 nan 8.240 nan 0.000 0.511 185 M N -0.107 119.392 119.600 -0.170 0.000 2.549 185 M HA 0.151 4.631 4.480 -0.001 0.000 0.260 185 M C 0.363 176.472 176.300 -0.318 0.000 1.076 185 M CA 1.163 56.288 55.300 -0.292 0.000 1.090 185 M CB -0.812 31.515 32.600 -0.455 0.000 1.418 185 M HN 0.667 nan 8.290 nan 0.000 0.486 186 Y N 1.030 121.350 120.300 0.033 0.000 2.507 186 Y HA 0.601 5.150 4.550 -0.001 0.000 0.254 186 Y C 1.110 177.036 175.900 0.044 0.000 1.171 186 Y CA -0.150 57.967 58.100 0.030 0.000 1.238 186 Y CB 0.526 39.000 38.460 0.024 0.000 1.148 186 Y HN 0.490 nan 8.280 nan 0.000 0.525 187 G N 0.635 109.526 108.800 0.152 0.000 2.343 187 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.465 187 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.465 187 G C -1.499 173.469 174.900 0.112 0.000 1.282 187 G CA -1.362 43.816 45.100 0.130 0.000 0.996 187 G HN 0.066 nan 8.290 nan 0.000 0.521 188 R N -0.868 119.693 120.500 0.101 0.000 2.346 188 R HA 0.607 4.947 4.340 -0.001 0.000 0.311 188 R C -0.154 176.193 176.300 0.079 0.000 0.983 188 R CA -0.544 55.603 56.100 0.078 0.000 0.880 188 R CB 1.833 32.173 30.300 0.067 0.000 1.100 188 R HN 0.427 nan 8.270 nan 0.000 0.453 189 V N 4.877 124.818 119.914 0.044 0.000 2.383 189 V HA 0.355 4.475 4.120 -0.001 0.000 0.275 189 V C -0.319 175.773 176.094 -0.003 0.000 1.036 189 V CA -0.516 61.805 62.300 0.034 0.000 0.889 189 V CB 1.488 33.330 31.823 0.031 0.000 0.985 189 V HN 0.443 nan 8.190 nan 0.000 0.459 190 V N 4.273 124.221 119.914 0.057 0.000 2.735 190 V HA 0.513 4.632 4.120 -0.001 0.000 0.310 190 V C -0.512 175.653 176.094 0.119 0.000 1.061 190 V CA -0.573 61.785 62.300 0.097 0.000 0.913 190 V CB 2.123 34.020 31.823 0.124 0.000 1.005 190 V HN 0.961 nan 8.190 nan 0.000 0.428 191 C N 7.043 126.436 119.300 0.156 0.000 2.431 191 C HA 0.613 5.072 4.460 -0.001 0.000 0.321 191 C C -1.455 173.692 174.990 0.262 0.000 1.202 191 C CA -1.558 57.550 59.018 0.150 0.000 1.398 191 C CB 2.072 29.865 27.740 0.087 0.000 2.047 191 C HN 0.800 nan 8.230 nan 0.000 0.465 192 P HA 0.215 nan 4.420 nan 0.000 0.233 192 P C 0.696 178.170 177.300 0.290 0.000 1.167 192 P CA 1.741 65.059 63.100 0.362 0.000 0.770 192 P CB 0.167 32.036 31.700 0.282 0.000 0.837 193 G N -0.361 108.532 108.800 0.157 0.000 2.526 193 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.250 193 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.250 193 G C -1.208 173.751 174.900 0.098 0.000 1.289 193 G CA -0.255 44.891 45.100 0.077 0.000 0.947 193 G HN 0.285 nan 8.290 nan 0.000 0.517 194 S N -0.461 115.306 115.700 0.112 0.000 2.478 194 S HA 0.620 5.089 4.470 -0.001 0.000 0.312 194 S C 1.538 176.316 174.600 0.297 0.000 1.094 194 S CA -0.588 57.705 58.200 0.156 0.000 1.081 194 S CB 0.799 64.013 63.200 0.023 0.000 1.007 194 S HN 0.648 nan 8.310 nan 0.000 0.475 195 I N 4.162 124.869 120.570 0.229 0.000 2.193 195 I HA 0.068 4.237 4.170 -0.001 0.000 0.240 195 I C 1.979 178.199 176.117 0.172 0.000 1.084 195 I CA 1.600 63.015 61.300 0.192 0.000 1.365 195 I CB -1.009 37.054 38.000 0.105 0.000 1.064 195 I HN 0.814 nan 8.210 nan 0.000 0.410 196 G N -1.530 107.338 108.800 0.113 0.000 3.651 196 G HA2 0.114 4.073 3.960 -0.001 0.000 0.267 196 G HA3 0.114 4.073 3.960 -0.001 0.000 0.267 196 G C 0.164 175.104 174.900 0.065 0.000 1.009 196 G CA -0.125 44.958 45.100 -0.028 0.000 0.866 196 G HN 0.209 nan 8.290 nan 0.000 0.488 197 F N 2.421 122.331 119.950 -0.067 0.000 2.307 197 F HA 0.415 4.942 4.527 -0.001 0.000 0.369 197 F C -2.399 173.223 175.800 -0.297 0.000 1.076 197 F CA -2.922 55.091 58.000 0.022 0.000 1.149 197 F CB 2.139 41.198 39.000 0.098 0.000 1.410 197 F HN -0.114 nan 8.300 nan 0.000 0.481 198 P HA -0.011 nan 4.420 nan 0.000 0.262 198 P C -2.128 175.104 177.300 -0.113 0.000 1.199 198 P CA -0.753 62.181 63.100 -0.276 0.000 0.763 198 P CB 0.506 32.215 31.700 0.016 0.000 0.790 199 P HA 0.091 nan 4.420 nan 0.000 0.239 199 P C 0.050 177.362 177.300 0.021 0.000 1.188 199 P CA 0.890 63.861 63.100 -0.216 0.000 0.794 199 P CB 0.687 32.036 31.700 -0.584 0.000 0.937 200 A N -0.262 122.609 122.820 0.085 0.000 2.791 200 A HA 0.565 4.884 4.320 -0.001 0.000 0.309 200 A C -0.641 177.040 177.584 0.162 0.000 1.200 200 A CA -0.812 51.322 52.037 0.162 0.000 0.635 200 A CB 0.485 19.614 19.000 0.216 0.000 1.393 200 A HN 0.022 nan 8.150 nan 0.000 0.557 201 R N 0.104 120.700 120.500 0.161 0.000 2.649 201 R HA 0.510 4.850 4.340 -0.001 0.000 0.270 201 R C -0.633 175.732 176.300 0.109 0.000 1.105 201 R CA 0.571 56.744 56.100 0.122 0.000 1.193 201 R CB -0.021 30.355 30.300 0.127 0.000 1.120 201 R HN 0.733 nan 8.270 nan 0.000 0.561 202 E N -0.133 120.109 120.200 0.071 0.000 2.403 202 E HA -0.277 4.073 4.350 -0.001 0.000 0.241 202 E C -0.481 176.141 176.600 0.037 0.000 1.201 202 E CA 0.851 57.271 56.400 0.034 0.000 0.721 202 E CB -1.293 28.420 29.700 0.023 0.000 1.245 202 E HN 0.556 nan 8.360 nan 0.000 0.392 203 H N 1.210 120.271 119.070 -0.015 0.000 2.815 203 H HA 0.195 4.750 4.556 -0.001 0.000 0.350 203 H C 0.032 175.353 175.328 -0.012 0.000 1.080 203 H CA 0.549 56.605 56.048 0.015 0.000 1.433 203 H CB 0.614 30.419 29.762 0.071 0.000 1.432 203 H HN 0.053 nan 8.280 nan 0.000 0.592 204 K N 2.810 122.804 120.400 -0.676 0.000 2.316 204 K HA 0.434 4.753 4.320 -0.001 0.000 0.251 204 K C -0.739 175.555 176.600 -0.509 0.000 0.934 204 K CA -0.965 55.079 56.287 -0.406 0.000 0.802 204 K CB 2.115 34.492 32.500 -0.205 0.000 1.171 204 K HN 0.686 nan 8.250 nan 0.000 0.426 205 A N 2.099 124.929 122.820 0.017 0.000 2.545 205 A HA 0.125 4.445 4.320 -0.001 0.000 0.253 205 A C -0.297 177.338 177.584 0.086 0.000 1.074 205 A CA 0.572 52.655 52.037 0.077 0.000 0.760 205 A CB -0.307 18.751 19.000 0.095 0.000 1.005 205 A HN 0.570 nan 8.150 nan 0.000 0.506 206 T N 3.220 117.854 114.554 0.135 0.000 2.841 206 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 206 T C -0.534 174.327 174.700 0.269 0.000 1.000 206 T CA -0.089 62.079 62.100 0.114 0.000 0.977 206 T CB 0.748 69.645 68.868 0.047 0.000 0.979 206 T HN 0.784 nan 8.240 nan 0.000 0.446 207 F N 0.053 120.067 119.950 0.108 0.000 2.754 207 F HA 0.953 5.479 4.527 -0.000 0.000 0.320 207 F C -1.138 174.742 175.800 0.133 0.000 1.156 207 F CA -1.800 56.271 58.000 0.119 0.000 0.950 207 F CB 0.743 39.781 39.000 0.064 0.000 1.388 207 F HN 0.682 nan 8.300 nan 0.000 0.485 208 A N 0.988 123.958 122.820 0.250 0.000 2.423 208 A HA 0.865 5.185 4.320 -0.001 0.000 0.304 208 A C -1.844 175.764 177.584 0.040 0.000 1.104 208 A CA -0.927 51.089 52.037 -0.035 0.000 0.757 208 A CB 1.657 20.578 19.000 -0.131 0.000 1.313 208 A HN 0.830 nan 8.150 nan 0.000 0.423 209 L N 1.765 122.912 121.223 -0.127 0.000 2.343 209 L HA 0.486 4.825 4.340 -0.001 0.000 0.278 209 L C -1.060 175.819 176.870 0.015 0.000 0.996 209 L CA -0.857 53.943 54.840 -0.067 0.000 0.831 209 L CB 1.796 43.695 42.059 -0.266 0.000 1.232 209 L HN 0.435 nan 8.230 nan 0.000 0.413 210 V N 2.006 121.987 119.914 0.112 0.000 2.370 210 V HA 0.164 4.283 4.120 -0.001 0.000 0.279 210 V C 0.108 176.320 176.094 0.197 0.000 1.029 210 V CA -0.637 61.734 62.300 0.119 0.000 0.870 210 V CB 1.750 33.602 31.823 0.047 0.000 0.984 210 V HN 0.634 nan 8.190 nan 0.000 0.451 211 D N 4.078 124.563 120.400 0.142 0.000 2.382 211 D HA 0.114 4.753 4.640 -0.001 0.000 0.259 211 D C 1.089 177.291 176.300 -0.163 0.000 1.224 211 D CA 0.325 54.200 54.000 -0.209 0.000 0.894 211 D CB 1.819 42.514 40.800 -0.176 0.000 1.127 211 D HN 0.685 nan 8.370 nan 0.000 0.487 212 A N 4.464 127.152 122.820 -0.219 0.000 2.225 212 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 212 A C 1.694 179.219 177.584 -0.098 0.000 1.164 212 A CA 1.065 53.028 52.037 -0.124 0.000 0.710 212 A CB 0.070 18.995 19.000 -0.124 0.000 0.780 212 A HN 0.583 nan 8.150 nan 0.000 0.473 213 E N -1.604 118.521 120.200 -0.124 0.000 2.306 213 E HA -0.024 4.325 4.350 -0.001 0.000 0.201 213 E C 1.895 178.460 176.600 -0.058 0.000 0.874 213 E CA 1.492 57.841 56.400 -0.085 0.000 0.972 213 E CB -0.143 29.497 29.700 -0.101 0.000 0.957 213 E HN 0.675 nan 8.360 nan 0.000 0.492 214 T N -1.047 113.468 114.554 -0.067 0.000 3.060 214 T HA 0.225 4.574 4.350 -0.001 0.000 0.249 214 T C 1.351 176.042 174.700 -0.015 0.000 1.079 214 T CA -0.156 61.923 62.100 -0.036 0.000 1.013 214 T CB 0.245 69.092 68.868 -0.035 0.000 0.975 214 T HN 0.118 nan 8.240 nan 0.000 0.518 215 L N -0.535 120.678 121.223 -0.017 0.000 4.625 215 L HA -0.200 4.139 4.340 -0.001 0.000 0.428 215 L C 0.633 177.510 176.870 0.012 0.000 1.129 215 L CA 0.554 55.399 54.840 0.009 0.000 0.978 215 L CB -1.268 40.807 42.059 0.027 0.000 2.043 215 L HN 0.440 nan 8.230 nan 0.000 0.847 216 K N 0.834 121.239 120.400 0.008 0.000 2.401 216 K HA 0.375 4.695 4.320 -0.001 0.000 0.278 216 K C -0.099 176.504 176.600 0.004 0.000 1.018 216 K CA -0.222 56.072 56.287 0.013 0.000 0.981 216 K CB 0.975 33.490 32.500 0.025 0.000 0.933 216 K HN 0.011 nan 8.250 nan 0.000 0.477 217 V N 4.558 124.433 119.914 -0.064 0.000 2.472 217 V HA 0.301 4.421 4.120 -0.001 0.000 0.290 217 V C -0.302 175.583 176.094 -0.347 0.000 1.037 217 V CA -0.583 61.582 62.300 -0.226 0.000 0.908 217 V CB 1.445 33.072 31.823 -0.327 0.000 0.985 217 V HN 0.741 nan 8.190 nan 0.000 0.454 218 K N 4.135 124.269 120.400 -0.442 0.000 2.463 218 K HA 0.565 4.885 4.320 -0.001 0.000 0.255 218 K C -1.616 174.645 176.600 -0.566 0.000 0.942 218 K CA -0.491 55.567 56.287 -0.382 0.000 0.814 218 K CB 1.171 33.553 32.500 -0.197 0.000 1.122 218 K HN 0.449 nan 8.250 nan 0.000 0.425 219 F N 4.603 124.475 119.950 -0.129 0.000 2.404 219 F HA 0.435 4.961 4.527 -0.000 0.000 0.339 219 F C 0.336 175.942 175.800 -0.323 0.000 1.105 219 F CA -0.924 56.951 58.000 -0.208 0.000 1.087 219 F CB 0.953 39.878 39.000 -0.125 0.000 1.143 219 F HN 0.174 nan 8.300 nan 0.000 0.491 220 I N 2.258 122.580 120.570 -0.414 0.000 2.509 220 I HA 0.366 4.535 4.170 -0.001 0.000 0.293 220 I C -0.535 175.302 176.117 -0.468 0.000 1.020 220 I CA -0.979 59.968 61.300 -0.588 0.000 1.088 220 I CB 1.744 39.062 38.000 -1.138 0.000 1.267 220 I HN 0.647 nan 8.210 nan 0.000 0.430 221 E N 3.755 123.813 120.200 -0.237 0.000 2.234 221 E HA 0.628 4.978 4.350 -0.001 0.000 0.266 221 E C -1.416 175.147 176.600 -0.060 0.000 0.877 221 E CA -0.598 55.727 56.400 -0.124 0.000 0.758 221 E CB 3.465 33.108 29.700 -0.094 0.000 1.170 221 E HN 0.316 nan 8.360 nan 0.000 0.415 222 V N 2.779 122.697 119.914 0.007 0.000 2.841 222 V HA 0.266 4.385 4.120 -0.001 0.000 0.310 222 V C -0.917 175.207 176.094 0.050 0.000 1.090 222 V CA -0.566 61.758 62.300 0.039 0.000 0.930 222 V CB 2.094 33.978 31.823 0.102 0.000 1.014 222 V HN 0.651 nan 8.190 nan 0.000 0.425 223 E N 4.046 124.251 120.200 0.007 0.000 2.373 223 E HA 0.458 4.808 4.350 -0.001 0.000 0.263 223 E C -1.618 175.011 176.600 0.050 0.000 1.073 223 E CA -0.075 56.299 56.400 -0.043 0.000 0.894 223 E CB 1.423 31.075 29.700 -0.080 0.000 1.008 223 E HN 0.670 nan 8.360 nan 0.000 0.420 224 Y N -1.659 118.596 120.300 -0.075 0.000 2.597 224 Y HA 0.348 4.897 4.550 -0.001 0.000 0.340 224 Y C -1.118 174.739 175.900 -0.072 0.000 1.097 224 Y CA -1.666 56.381 58.100 -0.089 0.000 1.037 224 Y CB 0.858 39.246 38.460 -0.119 0.000 1.305 224 Y HN 0.269 nan 8.280 nan 0.000 0.463 225 D N 1.698 122.137 120.400 0.065 0.000 2.336 225 D HA 0.232 4.872 4.640 -0.001 0.000 0.249 225 D C 0.198 176.527 176.300 0.048 0.000 1.213 225 D CA -0.097 53.909 54.000 0.010 0.000 0.870 225 D CB 1.161 41.979 40.800 0.030 0.000 1.076 225 D HN 0.659 nan 8.370 nan 0.000 0.483 226 K N 2.908 123.283 120.400 -0.042 0.000 2.243 226 K HA -0.076 4.244 4.320 -0.001 0.000 0.201 226 K C 1.554 178.179 176.600 0.042 0.000 1.051 226 K CA 0.276 56.532 56.287 -0.051 0.000 0.970 226 K CB 0.234 32.609 32.500 -0.209 0.000 0.755 226 K HN 0.143 nan 8.250 nan 0.000 0.465 227 K N 2.516 122.979 120.400 0.106 0.000 2.032 227 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 227 K C 1.891 178.563 176.600 0.121 0.000 1.048 227 K CA 1.467 57.838 56.287 0.139 0.000 0.927 227 K CB -0.476 32.088 32.500 0.106 0.000 0.712 227 K HN 0.285 nan 8.250 nan 0.000 0.441 228 I N -2.056 118.582 120.570 0.112 0.000 2.361 228 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 228 I C 1.990 178.224 176.117 0.195 0.000 1.133 228 I CA 1.408 62.792 61.300 0.140 0.000 1.413 228 I CB -0.411 37.673 38.000 0.139 0.000 1.073 228 I HN 0.007 nan 8.210 nan 0.000 0.424 229 I N 1.373 122.058 120.570 0.191 0.000 2.252 229 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 229 I C 2.806 179.020 176.117 0.162 0.000 1.102 229 I CA 1.636 63.083 61.300 0.245 0.000 1.385 229 I CB -0.483 37.604 38.000 0.144 0.000 1.064 229 I HN 0.359 nan 8.210 nan 0.000 0.414 230 E N 1.186 121.456 120.200 0.118 0.000 2.058 230 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 230 E C 1.645 178.306 176.600 0.102 0.000 0.997 230 E CA 1.737 58.211 56.400 0.123 0.000 0.801 230 E CB 0.068 29.883 29.700 0.192 0.000 0.746 230 E HN 0.396 nan 8.360 nan 0.000 0.450 231 D N -0.103 120.358 120.400 0.102 0.000 2.117 231 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 231 D C 2.079 178.408 176.300 0.049 0.000 0.987 231 D CA 0.976 55.022 54.000 0.075 0.000 0.829 231 D CB -0.251 40.598 40.800 0.081 0.000 0.961 231 D HN 0.045 nan 8.370 nan 0.000 0.460 232 R N 0.737 121.269 120.500 0.052 0.000 2.092 232 R HA 0.030 4.369 4.340 -0.001 0.000 0.231 232 R C 2.246 178.504 176.300 -0.071 0.000 1.119 232 R CA 0.736 56.823 56.100 -0.022 0.000 0.970 232 R CB -0.655 29.595 30.300 -0.084 0.000 0.864 232 R HN 0.176 nan 8.270 nan 0.000 0.440 233 I N 0.423 120.971 120.570 -0.037 0.000 2.163 233 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 233 I C 2.069 178.146 176.117 -0.066 0.000 1.085 233 I CA 1.639 62.895 61.300 -0.074 0.000 1.347 233 I CB -0.231 37.766 38.000 -0.005 0.000 1.044 233 I HN 0.186 nan 8.210 nan 0.000 0.408 234 K N 0.299 120.689 120.400 -0.016 0.000 2.057 234 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 234 K C 2.076 178.667 176.600 -0.015 0.000 1.050 234 K CA 1.108 57.390 56.287 -0.008 0.000 0.935 234 K CB -0.256 32.256 32.500 0.019 0.000 0.715 234 K HN 0.120 nan 8.250 nan 0.000 0.439 235 L N 1.720 122.936 121.223 -0.013 0.000 2.042 235 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 235 L C 1.616 178.477 176.870 -0.014 0.000 1.076 235 L CA 1.863 56.698 54.840 -0.007 0.000 0.749 235 L CB -0.108 41.950 42.059 -0.003 0.000 0.893 235 L HN 0.105 nan 8.230 nan 0.000 0.432 236 E N -0.158 120.014 120.200 -0.047 0.000 2.502 236 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 236 E C 0.406 176.971 176.600 -0.058 0.000 1.062 236 E CA 0.132 56.505 56.400 -0.044 0.000 0.867 236 E CB 0.140 29.747 29.700 -0.155 0.000 0.888 236 E HN 0.308 nan 8.360 nan 0.000 0.510 237 K N -0.266 120.099 120.400 -0.057 0.000 3.192 237 K HA -0.161 4.159 4.320 -0.001 0.000 0.278 237 K C -0.220 176.334 176.600 -0.076 0.000 1.164 237 K CA 0.254 56.514 56.287 -0.045 0.000 0.816 237 K CB -2.126 30.364 32.500 -0.016 0.000 1.256 237 K HN 0.137 nan 8.250 nan 0.000 0.497 238 L N 0.482 121.624 121.223 -0.134 0.000 2.439 238 L HA 0.321 4.661 4.340 -0.001 0.000 0.261 238 L C -1.433 175.382 176.870 -0.090 0.000 1.153 238 L CA -2.135 52.609 54.840 -0.160 0.000 0.808 238 L CB 0.215 42.106 42.059 -0.280 0.000 1.126 238 L HN -0.112 nan 8.230 nan 0.000 0.460 239 P HA -0.081 nan 4.420 nan 0.000 0.265 239 P C 0.282 177.567 177.300 -0.025 0.000 1.187 239 P CA 0.157 63.238 63.100 -0.032 0.000 0.766 239 P CB 0.459 32.155 31.700 -0.006 0.000 0.820 240 E N 1.849 122.045 120.200 -0.005 0.000 2.204 240 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 240 E C 1.465 178.073 176.600 0.014 0.000 0.990 240 E CA 0.848 57.258 56.400 0.016 0.000 0.821 240 E CB 0.110 29.825 29.700 0.025 0.000 0.750 240 E HN 0.427 nan 8.360 nan 0.000 0.477 241 E N 0.144 120.333 120.200 -0.019 0.000 2.160 241 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 241 E C 1.837 178.377 176.600 -0.100 0.000 0.991 241 E CA 1.331 57.688 56.400 -0.071 0.000 0.810 241 E CB -0.150 29.469 29.700 -0.136 0.000 0.742 241 E HN 0.143 nan 8.360 nan 0.000 0.466 242 V N 0.683 120.543 119.914 -0.090 0.000 2.407 242 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 242 V C 2.363 178.472 176.094 0.025 0.000 1.055 242 V CA 1.763 63.995 62.300 -0.113 0.000 1.049 242 V CB -0.468 31.256 31.823 -0.164 0.000 0.662 242 V HN 0.328 nan 8.190 nan 0.000 0.455 243 I N -0.570 120.042 120.570 0.069 0.000 2.315 243 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 243 I C 2.591 178.833 176.117 0.209 0.000 1.117 243 I CA 1.201 62.588 61.300 0.144 0.000 1.404 243 I CB -0.411 37.695 38.000 0.175 0.000 1.071 243 I HN 0.219 nan 8.210 nan 0.000 0.419 244 K N 0.880 121.397 120.400 0.195 0.000 2.097 244 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 244 K C 2.039 178.800 176.600 0.268 0.000 1.049 244 K CA 1.400 57.863 56.287 0.293 0.000 0.933 244 K CB -0.334 32.274 32.500 0.180 0.000 0.717 244 K HN 0.375 nan 8.250 nan 0.000 0.442 245 I N 0.959 121.624 120.570 0.159 0.000 2.252 245 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 245 I C 2.383 178.639 176.117 0.232 0.000 1.102 245 I CA 0.511 61.927 61.300 0.193 0.000 1.385 245 I CB -0.297 37.786 38.000 0.139 0.000 1.064 245 I HN 0.018 nan 8.210 nan 0.000 0.414 246 L N 0.438 121.783 121.223 0.205 0.000 2.013 246 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 246 L C 2.127 178.892 176.870 -0.176 0.000 1.073 246 L CA 2.225 57.081 54.840 0.027 0.000 0.753 246 L CB -0.706 41.254 42.059 -0.165 0.000 0.890 246 L HN 0.187 nan 8.230 nan 0.000 0.432 247 Y N -2.303 117.986 120.300 -0.018 0.000 2.497 247 Y HA 0.115 4.665 4.550 -0.001 0.000 0.265 247 Y C 1.963 177.576 175.900 -0.477 0.000 1.111 247 Y CA 0.572 58.508 58.100 -0.273 0.000 1.288 247 Y CB 0.040 38.242 38.460 -0.429 0.000 1.082 247 Y HN 0.306 nan 8.280 nan 0.000 0.536 248 H N -1.559 117.643 119.070 0.221 0.000 3.170 248 H HA 0.429 4.985 4.556 -0.001 0.000 0.264 248 H C 1.130 176.538 175.328 0.133 0.000 1.113 248 H CA 0.639 56.781 56.048 0.157 0.000 1.194 248 H CB 0.933 30.772 29.762 0.129 0.000 1.553 248 H HN 0.223 nan 8.280 nan 0.000 0.538 249 G N 0.126 109.058 108.800 0.220 0.000 2.730 249 G HA2 0.131 4.091 3.960 -0.001 0.000 0.686 249 G HA3 0.131 4.091 3.960 -0.001 0.000 0.686 249 G C -0.129 174.884 174.900 0.188 0.000 1.343 249 G CA -0.362 44.846 45.100 0.180 0.000 0.826 249 G HN 0.659 nan 8.290 nan 0.000 0.582 250 G N -0.385 108.519 108.800 0.174 0.000 2.646 250 G HA2 0.706 4.666 3.960 -0.001 0.000 0.291 250 G HA3 0.706 4.666 3.960 -0.001 0.000 0.291 250 G C -0.889 174.056 174.900 0.075 0.000 1.445 250 G CA -0.576 44.635 45.100 0.186 0.000 0.814 250 G HN 0.659 nan 8.290 nan 0.000 0.495 251 K N 0.349 120.813 120.400 0.107 0.000 2.118 251 K HA 0.657 4.976 4.320 -0.001 0.000 0.267 251 K C 0.729 177.428 176.600 0.164 0.000 0.991 251 K CA -0.244 56.067 56.287 0.040 0.000 0.916 251 K CB 1.973 34.519 32.500 0.076 0.000 1.041 251 K HN 0.695 nan 8.250 nan 0.000 0.455 252 A N 0.000 122.851 122.820 0.052 0.000 2.254 252 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 252 A CA 0.000 52.218 52.037 0.302 0.000 0.836 252 A CB 0.000 19.076 19.000 0.126 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486