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 2a9f_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKNQLGQLAL EQAKTFGGKL EVQPKVDIKT KHDLSIAYTP GVASVSSAIA DATA SEQUENCE KDKTLAYDLT TKKNTVAVIS DGTAVLGLGD IGPEAAMPVM EGKAALFKAF DATA SEQUENCE AGVDAIPIVL DTKDTEEIIS IVKALAPTFG GINLEDISAP RCFEIEQRLI DATA SEQUENCE KECHIPVFHD DQHGTAIVVL AAIFNSLKLL KKSLDEVSIV VNGGGSAGLS DATA SEQUENCE ITRKLLAAGA TKVTVVDKFG IINEQEAAQL APXXXDIAKV TNREFKSGTL DATA SEQUENCE EDALEGADIF IGVSAPGVLK AEWISKMAAR PVIFAMANPI PEIYPDEALE DATA SEQUENCE AGAYIVGTGR SDFPNQINNV LAFPGIFRGA LDARAKTITV EMQIAAAKGI DATA SEQUENCE ASLVPDDALS TTNIIPDAFK EGVAEIVAKS VRS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.882 176.870 0.020 0.000 1.165 3 L CA 0.000 54.855 54.840 0.025 0.000 0.813 3 L CB 0.000 42.079 42.059 0.033 0.000 0.961 4 K N 1.451 121.859 120.400 0.014 0.000 2.585 4 K HA -0.059 4.261 4.320 0.000 0.000 0.194 4 K C 1.518 178.125 176.600 0.012 0.000 1.037 4 K CA 1.334 57.628 56.287 0.012 0.000 0.964 4 K CB -0.722 31.784 32.500 0.009 0.000 0.787 4 K HN 1.586 nan 8.250 nan 0.000 0.488 5 N N 1.107 119.815 118.700 0.013 0.000 2.503 5 N HA -0.214 4.526 4.740 0.000 0.000 0.189 5 N C 0.323 175.841 175.510 0.015 0.000 1.048 5 N CA 0.963 54.020 53.050 0.013 0.000 0.905 5 N CB -0.322 38.173 38.487 0.013 0.000 0.951 5 N HN 0.694 nan 8.380 nan 0.000 0.446 6 Q N 0.555 120.364 119.800 0.016 0.000 3.047 6 Q HA 0.036 4.377 4.340 0.000 0.000 0.273 6 Q C 0.721 176.730 176.000 0.015 0.000 1.243 6 Q CA -0.196 55.617 55.803 0.017 0.000 0.929 6 Q CB -0.027 28.721 28.738 0.017 0.000 1.721 6 Q HN 0.298 nan 8.270 nan 0.000 0.471 7 L N -0.262 120.970 121.223 0.014 0.000 2.418 7 L HA 0.076 4.416 4.340 0.000 0.000 0.218 7 L C 1.896 178.776 176.870 0.017 0.000 1.125 7 L CA 1.114 55.962 54.840 0.014 0.000 0.835 7 L CB -0.245 41.821 42.059 0.012 0.000 0.953 7 L HN 0.417 nan 8.230 nan 0.000 0.454 8 G N -0.954 107.857 108.800 0.018 0.000 2.446 8 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 8 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 8 G C 1.368 176.281 174.900 0.021 0.000 1.168 8 G CA 0.773 45.885 45.100 0.020 0.000 0.771 8 G HN 0.515 nan 8.290 nan 0.000 0.551 9 Q N -0.566 119.245 119.800 0.019 0.000 2.268 9 Q HA -0.115 4.225 4.340 0.000 0.000 0.210 9 Q C 2.366 178.377 176.000 0.020 0.000 0.988 9 Q CA 1.351 57.165 55.803 0.018 0.000 0.883 9 Q CB -0.166 28.581 28.738 0.014 0.000 0.911 9 Q HN 0.587 nan 8.270 nan 0.000 0.430 10 L N -1.132 120.103 121.223 0.019 0.000 2.433 10 L HA 0.256 4.596 4.340 0.000 0.000 0.200 10 L C 1.481 178.365 176.870 0.025 0.000 1.059 10 L CA 0.462 55.314 54.840 0.020 0.000 0.835 10 L CB -0.079 41.989 42.059 0.016 0.000 1.076 10 L HN 0.020 nan 8.230 nan 0.000 0.481 11 A N 0.134 122.969 122.820 0.024 0.000 2.142 11 A HA 0.064 4.384 4.320 0.000 0.000 0.208 11 A C 1.103 178.708 177.584 0.036 0.000 1.344 11 A CA 1.251 53.304 52.037 0.027 0.000 1.045 11 A CB -0.996 18.018 19.000 0.023 0.000 0.784 11 A HN 0.588 nan 8.150 nan 0.000 0.509 12 L N -4.978 116.269 121.223 0.040 0.000 3.569 12 L HA 0.610 4.950 4.340 0.000 0.000 0.178 12 L C 0.589 177.502 176.870 0.071 0.000 1.286 12 L CA 0.295 55.167 54.840 0.053 0.000 0.952 12 L CB -0.653 41.431 42.059 0.042 0.000 1.540 12 L HN -0.020 nan 8.230 nan 0.000 0.661 13 E N 1.655 121.893 120.200 0.062 0.000 1.996 13 E HA -0.275 4.075 4.350 0.000 0.000 0.187 13 E C 0.979 177.642 176.600 0.106 0.000 1.346 13 E CA 1.139 57.580 56.400 0.068 0.000 0.679 13 E CB -0.921 28.805 29.700 0.043 0.000 1.049 13 E HN 0.820 nan 8.360 nan 0.000 0.315 14 Q N -1.479 118.423 119.800 0.170 0.000 2.376 14 Q HA 0.162 4.502 4.340 0.000 0.000 0.206 14 Q C 2.114 178.338 176.000 0.374 0.000 0.921 14 Q CA 0.642 56.665 55.803 0.366 0.000 0.911 14 Q CB 0.125 29.062 28.738 0.332 0.000 1.032 14 Q HN 0.307 nan 8.270 nan 0.000 0.510 15 A N 2.308 125.244 122.820 0.193 0.000 1.948 15 A HA -0.246 4.075 4.320 0.000 0.000 0.220 15 A C 2.136 179.790 177.584 0.116 0.000 1.177 15 A CA 1.926 54.047 52.037 0.141 0.000 0.636 15 A CB -0.461 18.586 19.000 0.079 0.000 0.815 15 A HN 0.361 nan 8.150 nan 0.000 0.449 16 K N -1.475 118.974 120.400 0.081 0.000 2.137 16 K HA -0.053 4.268 4.320 0.000 0.000 0.202 16 K C 1.994 178.588 176.600 -0.010 0.000 1.052 16 K CA 1.438 57.744 56.287 0.032 0.000 0.961 16 K CB -0.138 32.371 32.500 0.016 0.000 0.741 16 K HN 0.439 nan 8.250 nan 0.000 0.452 17 T N 0.250 114.780 114.554 -0.039 0.000 2.737 17 T HA -0.066 4.285 4.350 0.000 0.000 0.265 17 T C 1.213 175.691 174.700 -0.370 0.000 1.038 17 T CA 1.316 63.264 62.100 -0.253 0.000 1.144 17 T CB -0.172 68.457 68.868 -0.399 0.000 0.866 17 T HN 0.156 nan 8.240 nan 0.000 0.434 18 F N 0.792 120.745 119.950 0.005 0.000 2.776 18 F HA 0.391 4.918 4.527 0.000 0.000 0.300 18 F C 1.650 177.453 175.800 0.005 0.000 1.116 18 F CA -0.289 57.715 58.000 0.006 0.000 1.375 18 F CB -0.312 38.693 39.000 0.008 0.000 1.109 18 F HN 0.220 nan 8.300 nan 0.000 0.585 19 G N 1.285 110.170 108.800 0.140 0.000 2.342 19 G HA2 0.202 4.162 3.960 0.000 0.000 0.267 19 G HA3 0.202 4.162 3.960 0.000 0.000 0.267 19 G C 0.528 175.490 174.900 0.103 0.000 0.922 19 G CA 0.158 45.311 45.100 0.089 0.000 1.342 19 G HN 1.107 nan 8.290 nan 0.000 0.430 20 G N 0.255 109.115 108.800 0.099 0.000 2.746 20 G HA2 0.018 3.978 3.960 0.000 0.000 0.685 20 G HA3 0.018 3.978 3.960 0.000 0.000 0.685 20 G C 0.435 175.383 174.900 0.079 0.000 1.350 20 G CA 0.302 45.446 45.100 0.073 0.000 0.837 20 G HN 1.113 nan 8.290 nan 0.000 0.564 21 K N -0.548 119.871 120.400 0.032 0.000 2.354 21 K HA 0.329 4.649 4.320 0.000 0.000 0.194 21 K C 0.986 177.574 176.600 -0.019 0.000 1.038 21 K CA 0.250 56.526 56.287 -0.019 0.000 1.052 21 K CB 0.481 32.963 32.500 -0.030 0.000 0.861 21 K HN 0.416 nan 8.250 nan 0.000 0.535 22 L N 1.274 122.505 121.223 0.013 0.000 2.303 22 L HA 0.440 4.780 4.340 0.000 0.000 0.266 22 L C -0.456 176.431 176.870 0.028 0.000 1.011 22 L CA -1.001 53.849 54.840 0.017 0.000 0.818 22 L CB 1.758 43.831 42.059 0.023 0.000 1.326 22 L HN 0.085 nan 8.230 nan 0.000 0.435 23 E N -0.397 119.819 120.200 0.026 0.000 2.390 23 E HA 0.538 4.889 4.350 0.000 0.000 0.280 23 E C -1.921 174.692 176.600 0.022 0.000 0.992 23 E CA -0.900 55.517 56.400 0.028 0.000 0.790 23 E CB 2.212 31.934 29.700 0.035 0.000 1.248 23 E HN 0.173 nan 8.360 nan 0.000 0.447 24 V N 2.157 122.081 119.914 0.018 0.000 2.407 24 V HA 0.343 4.463 4.120 0.000 0.000 0.278 24 V C -0.351 175.748 176.094 0.009 0.000 1.037 24 V CA -0.481 61.827 62.300 0.012 0.000 0.900 24 V CB 1.211 33.038 31.823 0.007 0.000 0.983 24 V HN 0.582 nan 8.190 nan 0.000 0.459 25 Q N 4.672 124.477 119.800 0.008 0.000 2.347 25 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 25 Q C -2.453 173.549 176.000 0.003 0.000 1.064 25 Q CA -1.491 54.316 55.803 0.006 0.000 0.800 25 Q CB 2.775 31.520 28.738 0.010 0.000 1.304 25 Q HN 0.614 nan 8.270 nan 0.000 0.438 26 P HA 0.289 nan 4.420 nan 0.000 0.279 26 P C -0.483 176.819 177.300 0.003 0.000 1.239 26 P CA -0.299 62.800 63.100 -0.002 0.000 0.789 26 P CB 1.252 32.948 31.700 -0.006 0.000 0.933 27 K N 0.469 120.871 120.400 0.005 0.000 2.374 27 K HA 0.208 4.528 4.320 0.000 0.000 0.196 27 K C 0.733 177.339 176.600 0.009 0.000 1.023 27 K CA -0.074 56.218 56.287 0.008 0.000 1.103 27 K CB 0.247 32.753 32.500 0.010 0.000 0.848 27 K HN 0.413 nan 8.250 nan 0.000 0.528 28 V N -2.945 116.974 119.914 0.008 0.000 3.167 28 V HA 0.407 4.528 4.120 0.000 0.000 0.310 28 V C -0.866 175.235 176.094 0.010 0.000 1.207 28 V CA -1.439 60.867 62.300 0.011 0.000 1.059 28 V CB 1.668 33.497 31.823 0.010 0.000 1.079 28 V HN -0.185 nan 8.190 nan 0.000 0.446 29 D N 0.754 121.163 120.400 0.015 0.000 2.382 29 D HA 0.501 5.141 4.640 0.000 0.000 0.245 29 D C 0.187 176.495 176.300 0.013 0.000 1.120 29 D CA 0.076 54.088 54.000 0.019 0.000 0.890 29 D CB 1.404 42.223 40.800 0.032 0.000 1.201 29 D HN 0.493 nan 8.370 nan 0.000 0.433 30 I N 0.979 121.556 120.570 0.012 0.000 3.415 30 I HA 0.031 4.201 4.170 0.000 0.000 0.269 30 I C 2.161 178.288 176.117 0.015 0.000 0.564 30 I CA 0.051 61.355 61.300 0.006 0.000 3.056 30 I CB -1.401 36.595 38.000 -0.007 0.000 1.513 30 I HN 0.430 nan 8.210 nan 0.000 0.535 31 K N 0.892 121.298 120.400 0.010 0.000 2.945 31 K HA -0.255 4.065 4.320 0.000 0.000 0.277 31 K C 0.610 177.225 176.600 0.023 0.000 1.036 31 K CA 2.236 58.531 56.287 0.014 0.000 0.839 31 K CB -2.888 29.620 32.500 0.014 0.000 1.268 31 K HN 0.890 nan 8.250 nan 0.000 0.426 32 T N -5.177 109.399 114.554 0.036 0.000 2.909 32 T HA 0.629 4.979 4.350 0.000 0.000 0.299 32 T C 0.691 175.426 174.700 0.059 0.000 1.073 32 T CA -0.276 61.855 62.100 0.051 0.000 0.999 32 T CB 1.983 70.893 68.868 0.071 0.000 1.098 32 T HN 0.199 nan 8.240 nan 0.000 0.477 33 K N 0.183 120.618 120.400 0.060 0.000 2.089 33 K HA -0.253 4.068 4.320 0.000 0.000 0.210 33 K C 1.959 178.598 176.600 0.066 0.000 1.048 33 K CA 1.845 58.166 56.287 0.056 0.000 0.926 33 K CB -0.390 32.144 32.500 0.056 0.000 0.714 33 K HN 0.719 nan 8.250 nan 0.000 0.448 34 H N 1.281 120.361 119.070 0.017 0.000 2.353 34 H HA -0.122 4.434 4.556 0.000 0.000 0.300 34 H C 1.333 176.674 175.328 0.021 0.000 1.090 34 H CA 1.497 57.555 56.048 0.017 0.000 1.327 34 H CB 0.234 30.004 29.762 0.013 0.000 1.383 34 H HN 0.190 nan 8.280 nan 0.000 0.508 35 D N 0.827 121.243 120.400 0.027 0.000 2.117 35 D HA -0.142 4.498 4.640 0.000 0.000 0.197 35 D C 2.385 178.655 176.300 -0.051 0.000 0.987 35 D CA 0.657 54.649 54.000 -0.014 0.000 0.829 35 D CB -0.268 40.559 40.800 0.044 0.000 0.961 35 D HN 0.323 nan 8.370 nan 0.000 0.460 36 L N 0.510 121.722 121.223 -0.019 0.000 2.141 36 L HA -0.046 4.294 4.340 0.000 0.000 0.209 36 L C 2.162 179.044 176.870 0.020 0.000 1.094 36 L CA 1.355 56.203 54.840 0.014 0.000 0.763 36 L CB -0.683 41.391 42.059 0.025 0.000 0.908 36 L HN -0.175 nan 8.230 nan 0.000 0.437 37 S N -0.924 114.741 115.700 -0.058 0.000 2.399 37 S HA -0.075 4.396 4.470 0.000 0.000 0.231 37 S C 1.832 176.367 174.600 -0.108 0.000 1.022 37 S CA 1.299 59.447 58.200 -0.086 0.000 0.983 37 S CB -0.179 62.926 63.200 -0.158 0.000 0.803 37 S HN 0.439 nan 8.310 nan 0.000 0.480 38 I N 0.791 121.275 120.570 -0.143 0.000 2.628 38 I HA 0.172 4.342 4.170 0.000 0.000 0.255 38 I C 2.564 178.664 176.117 -0.029 0.000 1.119 38 I CA 0.962 62.200 61.300 -0.103 0.000 1.448 38 I CB -1.624 36.300 38.000 -0.128 0.000 1.133 38 I HN 0.264 nan 8.210 nan 0.000 0.438 39 A N -0.795 122.027 122.820 0.004 0.000 2.119 39 A HA -0.090 4.230 4.320 0.000 0.000 0.217 39 A C 1.240 178.915 177.584 0.151 0.000 1.153 39 A CA 1.103 53.170 52.037 0.051 0.000 0.692 39 A CB -0.224 18.798 19.000 0.037 0.000 0.799 39 A HN 0.395 nan 8.150 nan 0.000 0.458 40 Y N -0.569 119.702 120.300 -0.048 0.000 3.257 40 Y HA 0.389 4.939 4.550 0.000 0.000 0.292 40 Y C 0.554 176.429 175.900 -0.041 0.000 1.790 40 Y CA -0.682 57.394 58.100 -0.039 0.000 1.007 40 Y CB 0.270 38.710 38.460 -0.033 0.000 1.436 40 Y HN 0.026 nan 8.280 nan 0.000 0.592 41 T N 2.179 116.471 114.554 -0.436 0.000 2.928 41 T HA 0.184 4.534 4.350 0.000 0.000 0.305 41 T C -2.134 172.504 174.700 -0.105 0.000 1.035 41 T CA -0.843 61.068 62.100 -0.314 0.000 1.145 41 T CB 0.886 69.553 68.868 -0.334 0.000 0.963 41 T HN 0.493 nan 8.240 nan 0.000 0.545 42 P HA 0.240 nan 4.420 nan 0.000 0.274 42 P C 1.359 178.601 177.300 -0.097 0.000 1.352 42 P CA -0.174 62.858 63.100 -0.113 0.000 0.947 42 P CB 0.041 31.697 31.700 -0.073 0.000 1.437 43 G N 0.944 109.692 108.800 -0.087 0.000 2.403 43 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 43 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 43 G C 1.440 176.299 174.900 -0.068 0.000 1.154 43 G CA 0.474 45.533 45.100 -0.068 0.000 0.784 43 G HN 0.233 nan 8.290 nan 0.000 0.538 44 V N 1.443 121.305 119.914 -0.086 0.000 2.720 44 V HA 0.000 4.121 4.120 0.000 0.000 0.256 44 V C 2.969 179.010 176.094 -0.088 0.000 1.082 44 V CA 2.120 64.374 62.300 -0.078 0.000 1.101 44 V CB -0.523 31.248 31.823 -0.087 0.000 0.693 44 V HN 0.410 nan 8.190 nan 0.000 0.479 45 A N -0.763 121.993 122.820 -0.107 0.000 2.019 45 A HA -0.154 4.167 4.320 0.000 0.000 0.219 45 A C 2.413 179.962 177.584 -0.058 0.000 1.164 45 A CA 2.109 54.093 52.037 -0.089 0.000 0.644 45 A CB -0.598 18.347 19.000 -0.092 0.000 0.805 45 A HN 0.600 nan 8.150 nan 0.000 0.449 46 S N -0.660 115.011 115.700 -0.049 0.000 2.428 46 S HA -0.057 4.413 4.470 0.000 0.000 0.230 46 S C 1.805 176.388 174.600 -0.028 0.000 1.014 46 S CA 1.162 59.342 58.200 -0.033 0.000 0.957 46 S CB -0.184 63.000 63.200 -0.027 0.000 0.784 46 S HN 0.374 nan 8.310 nan 0.000 0.499 47 V N 1.358 121.254 119.914 -0.031 0.000 2.323 47 V HA -0.103 4.017 4.120 0.000 0.000 0.244 47 V C 2.394 178.472 176.094 -0.027 0.000 1.041 47 V CA 1.650 63.935 62.300 -0.025 0.000 1.025 47 V CB -0.901 30.908 31.823 -0.023 0.000 0.656 47 V HN 0.395 nan 8.190 nan 0.000 0.451 48 S N 0.337 116.015 115.700 -0.036 0.000 2.353 48 S HA -0.204 4.266 4.470 0.000 0.000 0.222 48 S C 2.267 176.850 174.600 -0.029 0.000 1.035 48 S CA 1.889 60.068 58.200 -0.036 0.000 1.025 48 S CB -0.356 62.817 63.200 -0.045 0.000 0.902 48 S HN 0.602 nan 8.310 nan 0.000 0.440 49 S N 1.704 117.386 115.700 -0.030 0.000 2.370 49 S HA -0.093 4.378 4.470 0.000 0.000 0.226 49 S C 2.270 176.860 174.600 -0.017 0.000 1.033 49 S CA 1.042 59.228 58.200 -0.023 0.000 1.011 49 S CB -0.603 62.582 63.200 -0.024 0.000 0.852 49 S HN 0.607 nan 8.310 nan 0.000 0.457 50 A N 1.457 124.267 122.820 -0.016 0.000 1.883 50 A HA -0.070 4.250 4.320 0.000 0.000 0.217 50 A C 2.085 179.665 177.584 -0.007 0.000 1.186 50 A CA 1.354 53.385 52.037 -0.009 0.000 0.624 50 A CB -0.748 18.248 19.000 -0.007 0.000 0.822 50 A HN 0.495 nan 8.150 nan 0.000 0.444 51 I N -0.326 120.238 120.570 -0.011 0.000 2.394 51 I HA -0.242 3.929 4.170 0.000 0.000 0.251 51 I C 2.869 178.979 176.117 -0.011 0.000 1.136 51 I CA 0.843 62.136 61.300 -0.011 0.000 1.425 51 I CB -0.264 37.724 38.000 -0.021 0.000 1.079 51 I HN 0.366 nan 8.210 nan 0.000 0.425 52 A N 0.927 123.739 122.820 -0.014 0.000 1.972 52 A HA -0.196 4.125 4.320 0.000 0.000 0.219 52 A C 2.235 179.814 177.584 -0.008 0.000 1.169 52 A CA 1.516 53.545 52.037 -0.013 0.000 0.635 52 A CB -0.316 18.675 19.000 -0.015 0.000 0.810 52 A HN 0.379 nan 8.150 nan 0.000 0.446 53 K N -1.265 119.131 120.400 -0.006 0.000 2.314 53 K HA 0.032 4.353 4.320 0.000 0.000 0.198 53 K C -0.318 176.282 176.600 0.001 0.000 1.045 53 K CA 0.662 56.947 56.287 -0.003 0.000 0.988 53 K CB 0.362 32.860 32.500 -0.003 0.000 0.783 53 K HN 0.306 nan 8.250 nan 0.000 0.484 54 D N 0.728 121.131 120.400 0.005 0.000 2.336 54 D HA 0.114 4.754 4.640 0.000 0.000 0.248 54 D C 0.227 176.540 176.300 0.021 0.000 1.326 54 D CA -0.156 53.852 54.000 0.013 0.000 0.973 54 D CB 0.928 41.737 40.800 0.016 0.000 1.255 54 D HN -0.244 nan 8.370 nan 0.000 0.558 55 K N 0.480 120.894 120.400 0.023 0.000 2.147 55 K HA -0.098 4.222 4.320 0.000 0.000 0.205 55 K C 1.638 178.287 176.600 0.082 0.000 1.049 55 K CA 1.458 57.763 56.287 0.031 0.000 0.936 55 K CB -0.018 32.495 32.500 0.021 0.000 0.722 55 K HN 0.518 nan 8.250 nan 0.000 0.446 56 T N -0.678 113.943 114.554 0.113 0.000 3.139 56 T HA -0.035 4.315 4.350 0.000 0.000 0.267 56 T C 1.623 176.445 174.700 0.204 0.000 1.164 56 T CA 0.532 62.755 62.100 0.205 0.000 1.075 56 T CB -0.199 68.731 68.868 0.102 0.000 0.904 56 T HN 0.118 nan 8.240 nan 0.000 0.540 57 L N -0.243 121.046 121.223 0.110 0.000 2.446 57 L HA 0.313 4.653 4.340 0.000 0.000 0.219 57 L C 3.100 180.001 176.870 0.051 0.000 1.116 57 L CA 0.544 55.429 54.840 0.076 0.000 0.844 57 L CB -0.597 41.483 42.059 0.035 0.000 0.970 57 L HN 0.385 nan 8.230 nan 0.000 0.457 58 A N -0.196 122.629 122.820 0.009 0.000 1.978 58 A HA -0.228 4.093 4.320 0.000 0.000 0.220 58 A C 1.828 179.321 177.584 -0.151 0.000 1.170 58 A CA 1.441 53.410 52.037 -0.113 0.000 0.636 58 A CB -0.657 18.211 19.000 -0.219 0.000 0.810 58 A HN 0.424 nan 8.150 nan 0.000 0.448 59 Y N -0.264 120.041 120.300 0.008 0.000 2.561 59 Y HA -0.044 4.506 4.550 0.000 0.000 0.291 59 Y C 1.963 177.870 175.900 0.013 0.000 1.141 59 Y CA 1.023 59.133 58.100 0.016 0.000 1.303 59 Y CB 0.152 38.626 38.460 0.022 0.000 1.015 59 Y HN 0.360 nan 8.280 nan 0.000 0.547 60 D N -0.819 119.659 120.400 0.129 0.000 2.431 60 D HA 0.117 4.758 4.640 0.000 0.000 0.235 60 D C 1.437 177.760 176.300 0.039 0.000 0.980 60 D CA 0.769 54.817 54.000 0.080 0.000 0.912 60 D CB 0.274 41.117 40.800 0.070 0.000 1.056 60 D HN 0.306 nan 8.370 nan 0.000 0.494 61 L N 0.781 122.015 121.223 0.018 0.000 2.640 61 L HA 0.171 4.511 4.340 0.000 0.000 0.230 61 L C 0.820 177.681 176.870 -0.016 0.000 1.123 61 L CA 0.054 54.895 54.840 0.002 0.000 0.900 61 L CB 0.485 42.543 42.059 -0.001 0.000 1.146 61 L HN -0.057 nan 8.230 nan 0.000 0.484 62 T N -5.417 109.118 114.554 -0.031 0.000 2.916 62 T HA 0.211 4.561 4.350 0.000 0.000 0.292 62 T C 1.067 175.734 174.700 -0.055 0.000 1.064 62 T CA 0.059 62.127 62.100 -0.055 0.000 1.011 62 T CB 1.627 70.441 68.868 -0.089 0.000 1.152 62 T HN 0.101 nan 8.240 nan 0.000 0.510 63 T N -1.541 112.971 114.554 -0.069 0.000 3.077 63 T HA -0.074 4.276 4.350 0.000 0.000 0.269 63 T C 1.530 176.188 174.700 -0.070 0.000 1.146 63 T CA 1.023 63.087 62.100 -0.060 0.000 1.091 63 T CB -0.468 68.356 68.868 -0.074 0.000 0.892 63 T HN 0.769 nan 8.240 nan 0.000 0.533 64 K N 1.743 122.075 120.400 -0.114 0.000 2.211 64 K HA -0.151 4.169 4.320 0.000 0.000 0.204 64 K C 2.325 178.915 176.600 -0.017 0.000 1.047 64 K CA 1.318 57.533 56.287 -0.120 0.000 0.935 64 K CB -0.237 32.128 32.500 -0.226 0.000 0.728 64 K HN 0.496 nan 8.250 nan 0.000 0.452 65 K N 0.103 120.511 120.400 0.013 0.000 2.280 65 K HA -0.170 4.150 4.320 0.000 0.000 0.202 65 K C 0.997 177.660 176.600 0.105 0.000 1.047 65 K CA 1.748 58.094 56.287 0.098 0.000 0.942 65 K CB 0.043 32.593 32.500 0.083 0.000 0.739 65 K HN 0.101 nan 8.250 nan 0.000 0.457 66 N N -0.360 118.386 118.700 0.076 0.000 2.036 66 N HA -0.007 4.733 4.740 0.000 0.000 0.228 66 N C -1.521 174.039 175.510 0.082 0.000 1.368 66 N CA -0.036 53.066 53.050 0.087 0.000 0.846 66 N CB 1.222 39.752 38.487 0.071 0.000 1.145 66 N HN 0.139 nan 8.380 nan 0.000 0.502 67 T N -0.826 113.781 114.554 0.089 0.000 2.743 67 T HA 0.648 4.998 4.350 0.000 0.000 0.292 67 T C -0.191 174.678 174.700 0.282 0.000 0.972 67 T CA -0.580 61.606 62.100 0.143 0.000 0.967 67 T CB 1.392 70.335 68.868 0.125 0.000 0.926 67 T HN -0.171 nan 8.240 nan 0.000 0.459 68 V N 2.585 122.518 119.914 0.031 0.000 2.547 68 V HA 0.790 4.910 4.120 0.000 0.000 0.299 68 V C 0.451 176.248 176.094 -0.493 0.000 1.040 68 V CA -1.080 61.103 62.300 -0.196 0.000 0.913 68 V CB 1.619 33.141 31.823 -0.502 0.000 0.992 68 V HN 1.220 nan 8.190 nan 0.000 0.449 69 A N 3.708 126.037 122.820 -0.819 0.000 2.292 69 A HA 0.737 5.058 4.320 0.000 0.000 0.319 69 A C -0.580 176.667 177.584 -0.562 0.000 1.206 69 A CA -0.474 51.004 52.037 -0.932 0.000 0.835 69 A CB 1.162 19.219 19.000 -1.571 0.000 1.164 69 A HN 0.680 nan 8.150 nan 0.000 0.505 70 V N 4.735 124.403 119.914 -0.410 0.000 2.320 70 V HA 0.243 4.363 4.120 0.000 0.000 0.265 70 V C -0.154 175.811 176.094 -0.215 0.000 1.048 70 V CA 0.185 62.325 62.300 -0.267 0.000 0.865 70 V CB -0.221 31.501 31.823 -0.168 0.000 1.043 70 V HN 0.674 nan 8.190 nan 0.000 0.474 71 I N 4.887 125.334 120.570 -0.206 0.000 2.377 71 I HA 0.645 4.815 4.170 0.000 0.000 0.293 71 I C 0.272 176.295 176.117 -0.157 0.000 0.987 71 I CA 0.104 61.301 61.300 -0.172 0.000 1.185 71 I CB 1.913 39.811 38.000 -0.171 0.000 1.341 71 I HN 0.706 nan 8.210 nan 0.000 0.455 72 S N 2.103 117.725 115.700 -0.131 0.000 2.607 72 S HA 0.416 4.887 4.470 0.000 0.000 0.273 72 S C -0.569 173.972 174.600 -0.098 0.000 1.148 72 S CA -0.837 57.286 58.200 -0.127 0.000 0.833 72 S CB 2.031 65.162 63.200 -0.115 0.000 1.130 72 S HN 0.677 nan 8.310 nan 0.000 0.470 73 D N -0.527 119.817 120.400 -0.094 0.000 2.440 73 D HA 0.264 4.904 4.640 0.000 0.000 0.216 73 D C 1.034 177.299 176.300 -0.059 0.000 1.150 73 D CA 0.189 54.146 54.000 -0.070 0.000 0.832 73 D CB -0.586 40.173 40.800 -0.069 0.000 0.992 73 D HN 1.412 nan 8.370 nan 0.000 0.502 74 G N 0.140 108.903 108.800 -0.063 0.000 2.352 74 G HA2 -0.271 3.689 3.960 0.000 0.000 0.283 74 G HA3 -0.271 3.689 3.960 0.000 0.000 0.283 74 G C 0.518 175.389 174.900 -0.047 0.000 0.946 74 G CA 0.824 45.893 45.100 -0.051 0.000 1.317 74 G HN 0.415 nan 8.290 nan 0.000 0.478 75 T N -1.196 113.326 114.554 -0.054 0.000 3.046 75 T HA 0.564 4.915 4.350 0.000 0.000 0.270 75 T C 1.182 175.852 174.700 -0.050 0.000 0.920 75 T CA 1.226 63.296 62.100 -0.049 0.000 0.874 75 T CB 0.156 68.991 68.868 -0.054 0.000 1.214 75 T HN 1.690 nan 8.240 nan 0.000 0.536 76 A N 1.139 123.926 122.820 -0.055 0.000 3.165 76 A HA 0.592 4.912 4.320 0.000 0.000 0.212 76 A C -0.276 177.278 177.584 -0.050 0.000 0.935 76 A CA -0.281 51.724 52.037 -0.052 0.000 1.100 76 A CB 0.112 19.077 19.000 -0.058 0.000 1.260 76 A HN 0.202 nan 8.150 nan 0.000 0.532 77 V N 0.941 120.828 119.914 -0.046 0.000 2.585 77 V HA 0.030 4.150 4.120 0.000 0.000 0.296 77 V C 1.034 177.105 176.094 -0.038 0.000 1.035 77 V CA -0.184 62.090 62.300 -0.043 0.000 1.084 77 V CB 0.628 32.429 31.823 -0.037 0.000 0.953 77 V HN 0.720 nan 8.190 nan 0.000 0.483 78 L N 6.155 127.354 121.223 -0.040 0.000 3.163 78 L HA -0.056 4.285 4.340 0.000 0.000 0.327 78 L C 1.463 178.316 176.870 -0.028 0.000 1.030 78 L CA 1.729 56.548 54.840 -0.035 0.000 0.897 78 L CB -0.662 41.378 42.059 -0.032 0.000 1.389 78 L HN 1.094 nan 8.230 nan 0.000 0.530 79 G N 3.803 112.584 108.800 -0.031 0.000 2.256 79 G HA2 -0.330 3.631 3.960 0.000 0.000 0.279 79 G HA3 -0.330 3.631 3.960 0.000 0.000 0.279 79 G C 0.806 175.692 174.900 -0.023 0.000 0.998 79 G CA 0.958 46.042 45.100 -0.027 0.000 0.720 79 G HN 0.686 nan 8.290 nan 0.000 0.521 80 L N -0.868 120.340 121.223 -0.024 0.000 2.766 80 L HA 0.474 4.814 4.340 0.000 0.000 0.242 80 L C 1.850 178.707 176.870 -0.023 0.000 1.136 80 L CA 0.122 54.949 54.840 -0.020 0.000 0.933 80 L CB -0.134 41.914 42.059 -0.018 0.000 1.241 80 L HN 0.773 nan 8.230 nan 0.000 0.522 81 G N 1.158 109.941 108.800 -0.028 0.000 2.509 81 G HA2 -0.316 3.644 3.960 0.000 0.000 0.259 81 G HA3 -0.316 3.644 3.960 0.000 0.000 0.259 81 G C -0.323 174.559 174.900 -0.031 0.000 1.169 81 G CA 0.072 45.155 45.100 -0.030 0.000 0.953 81 G HN 0.260 nan 8.290 nan 0.000 0.563 82 D N 1.927 122.311 120.400 -0.028 0.000 2.494 82 D HA 0.394 5.034 4.640 0.000 0.000 0.217 82 D C 1.664 177.950 176.300 -0.023 0.000 1.153 82 D CA 0.121 54.104 54.000 -0.028 0.000 0.954 82 D CB -0.537 40.247 40.800 -0.025 0.000 1.034 82 D HN 0.693 nan 8.370 nan 0.000 0.518 83 I N -0.081 120.475 120.570 -0.024 0.000 3.976 83 I HA 0.441 4.611 4.170 0.000 0.000 0.337 83 I C 0.841 176.947 176.117 -0.020 0.000 1.359 83 I CA -0.438 60.850 61.300 -0.020 0.000 1.098 83 I CB 0.120 38.109 38.000 -0.018 0.000 1.027 83 I HN 0.296 nan 8.210 nan 0.000 0.394 84 G N 2.663 111.449 108.800 -0.023 0.000 2.712 84 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 84 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 84 G C -2.038 172.847 174.900 -0.026 0.000 1.321 84 G CA -0.288 44.798 45.100 -0.023 0.000 0.813 84 G HN 0.108 nan 8.290 nan 0.000 0.599 85 P HA -0.102 nan 4.420 nan 0.000 0.215 85 P C 1.345 178.631 177.300 -0.023 0.000 1.157 85 P CA 1.962 65.045 63.100 -0.028 0.000 0.868 85 P CB 0.127 31.811 31.700 -0.027 0.000 0.788 86 E N 0.594 120.784 120.200 -0.017 0.000 2.058 86 E HA -0.138 4.212 4.350 0.000 0.000 0.194 86 E C 2.308 178.901 176.600 -0.012 0.000 0.997 86 E CA 1.878 58.271 56.400 -0.012 0.000 0.801 86 E CB -1.110 28.585 29.700 -0.008 0.000 0.746 86 E HN 0.250 nan 8.360 nan 0.000 0.450 87 A N 0.337 123.149 122.820 -0.013 0.000 2.119 87 A HA 0.126 4.446 4.320 0.000 0.000 0.217 87 A C 2.176 179.750 177.584 -0.016 0.000 1.153 87 A CA 1.264 53.294 52.037 -0.012 0.000 0.692 87 A CB -0.352 18.640 19.000 -0.012 0.000 0.799 87 A HN 0.261 nan 8.150 nan 0.000 0.458 88 A N -1.214 121.593 122.820 -0.023 0.000 2.021 88 A HA 0.104 4.424 4.320 0.000 0.000 0.216 88 A C 1.956 179.523 177.584 -0.028 0.000 1.163 88 A CA 1.513 53.532 52.037 -0.030 0.000 0.676 88 A CB -0.396 18.580 19.000 -0.041 0.000 0.818 88 A HN 0.439 nan 8.150 nan 0.000 0.453 89 M N 0.523 120.109 119.600 -0.022 0.000 2.106 89 M HA -0.086 4.394 4.480 0.000 0.000 0.259 89 M C -1.057 175.236 176.300 -0.011 0.000 1.068 89 M CA 1.816 57.105 55.300 -0.018 0.000 1.100 89 M CB -1.068 31.525 32.600 -0.011 0.000 1.351 89 M HN 0.148 nan 8.290 nan 0.000 0.404 90 P HA -0.110 nan 4.420 nan 0.000 0.216 90 P C 1.750 179.049 177.300 -0.002 0.000 1.153 90 P CA 1.194 64.295 63.100 0.001 0.000 0.848 90 P CB -0.065 31.638 31.700 0.004 0.000 0.787 91 V N -0.961 118.946 119.914 -0.012 0.000 2.427 91 V HA -0.216 3.904 4.120 0.000 0.000 0.248 91 V C 2.225 178.305 176.094 -0.023 0.000 1.051 91 V CA 1.611 63.900 62.300 -0.018 0.000 1.048 91 V CB -1.020 30.785 31.823 -0.030 0.000 0.666 91 V HN 0.090 nan 8.190 nan 0.000 0.456 92 M N -0.678 118.904 119.600 -0.029 0.000 2.254 92 M HA -0.083 4.398 4.480 0.000 0.000 0.265 92 M C 2.041 178.336 176.300 -0.009 0.000 1.066 92 M CA 1.217 56.496 55.300 -0.034 0.000 1.123 92 M CB -1.211 31.357 32.600 -0.052 0.000 1.388 92 M HN 0.438 nan 8.290 nan 0.000 0.425 93 E N 0.024 120.224 120.200 -0.000 0.000 2.106 93 E HA -0.089 4.261 4.350 0.000 0.000 0.192 93 E C 2.168 178.789 176.600 0.033 0.000 0.984 93 E CA 1.124 57.533 56.400 0.015 0.000 0.806 93 E CB -0.259 29.449 29.700 0.013 0.000 0.750 93 E HN 0.608 nan 8.360 nan 0.000 0.458 94 G N 1.587 110.405 108.800 0.029 0.000 2.403 94 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 94 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 94 G C 1.647 176.594 174.900 0.079 0.000 1.154 94 G CA 0.781 45.908 45.100 0.045 0.000 0.784 94 G HN 0.057 nan 8.290 nan 0.000 0.538 95 K N 1.140 121.573 120.400 0.055 0.000 2.057 95 K HA 0.140 4.460 4.320 0.000 0.000 0.207 95 K C 2.630 179.377 176.600 0.246 0.000 1.049 95 K CA 1.537 57.860 56.287 0.061 0.000 0.931 95 K CB -0.569 31.909 32.500 -0.037 0.000 0.714 95 K HN 0.162 nan 8.250 nan 0.000 0.440 96 A N 0.496 123.438 122.820 0.203 0.000 1.898 96 A HA -0.007 4.313 4.320 0.000 0.000 0.216 96 A C 2.372 180.115 177.584 0.266 0.000 1.181 96 A CA 1.860 54.041 52.037 0.241 0.000 0.620 96 A CB -1.065 17.974 19.000 0.064 0.000 0.819 96 A HN 0.414 nan 8.150 nan 0.000 0.442 97 A N 0.052 122.978 122.820 0.177 0.000 1.908 97 A HA -0.113 4.208 4.320 0.000 0.000 0.218 97 A C 2.146 179.862 177.584 0.220 0.000 1.181 97 A CA 1.603 53.729 52.037 0.149 0.000 0.627 97 A CB -0.716 18.337 19.000 0.089 0.000 0.818 97 A HN 0.494 nan 8.150 nan 0.000 0.445 98 L N -2.160 119.227 121.223 0.274 0.000 2.079 98 L HA -0.209 4.131 4.340 0.000 0.000 0.210 98 L C 2.501 179.585 176.870 0.357 0.000 1.081 98 L CA 1.398 56.449 54.840 0.352 0.000 0.752 98 L CB -0.655 41.587 42.059 0.304 0.000 0.896 98 L HN 0.386 nan 8.230 nan 0.000 0.433 99 F N 0.150 120.268 119.950 0.281 0.000 2.126 99 F HA -0.231 4.296 4.527 0.000 0.000 0.299 99 F C 2.730 178.619 175.800 0.149 0.000 1.096 99 F CA 1.422 59.552 58.000 0.216 0.000 1.255 99 F CB -0.207 38.876 39.000 0.139 0.000 0.997 99 F HN -0.088 nan 8.300 nan 0.000 0.479 100 K N 0.327 120.918 120.400 0.319 0.000 2.103 100 K HA -0.018 4.302 4.320 0.000 0.000 0.204 100 K C 2.181 178.846 176.600 0.107 0.000 1.052 100 K CA 1.112 57.505 56.287 0.177 0.000 0.945 100 K CB -0.508 32.065 32.500 0.121 0.000 0.722 100 K HN 0.232 nan 8.250 nan 0.000 0.443 101 A N -0.074 122.807 122.820 0.100 0.000 1.898 101 A HA -0.087 4.233 4.320 0.000 0.000 0.216 101 A C 2.005 179.454 177.584 -0.225 0.000 1.181 101 A CA 1.200 53.190 52.037 -0.078 0.000 0.620 101 A CB -0.501 18.427 19.000 -0.120 0.000 0.819 101 A HN 0.214 nan 8.150 nan 0.000 0.442 102 F N -0.401 119.532 119.950 -0.027 0.000 2.220 102 F HA 0.419 4.947 4.527 0.001 0.000 0.290 102 F C 1.629 177.406 175.800 -0.037 0.000 1.080 102 F CA 0.543 58.505 58.000 -0.064 0.000 1.318 102 F CB -0.317 38.589 39.000 -0.156 0.000 1.063 102 F HN 0.233 nan 8.300 nan 0.000 0.498 103 A N -0.568 122.358 122.820 0.177 0.000 2.284 103 A HA 0.617 4.937 4.320 0.000 0.000 0.317 103 A C 1.425 179.090 177.584 0.135 0.000 1.120 103 A CA 0.048 52.168 52.037 0.139 0.000 0.900 103 A CB -0.024 19.077 19.000 0.169 0.000 1.319 103 A HN 0.265 nan 8.150 nan 0.000 0.494 104 G N -0.913 107.960 108.800 0.122 0.000 2.712 104 G HA2 0.284 4.244 3.960 0.000 0.000 0.212 104 G HA3 0.284 4.244 3.960 0.000 0.000 0.212 104 G C 0.412 175.388 174.900 0.127 0.000 1.142 104 G CA 0.542 45.704 45.100 0.103 0.000 0.789 104 G HN 0.662 nan 8.290 nan 0.000 0.535 105 V N 2.264 122.286 119.914 0.181 0.000 2.644 105 V HA -0.046 4.074 4.120 0.000 0.000 0.303 105 V C -0.040 176.130 176.094 0.126 0.000 1.058 105 V CA 0.001 62.407 62.300 0.177 0.000 1.228 105 V CB 0.245 32.242 31.823 0.290 0.000 0.861 105 V HN 0.237 nan 8.190 nan 0.000 0.484 106 D N 3.903 124.342 120.400 0.065 0.000 2.308 106 D HA 0.577 5.217 4.640 0.000 0.000 0.251 106 D C 0.090 176.373 176.300 -0.027 0.000 1.127 106 D CA 0.230 54.255 54.000 0.042 0.000 0.876 106 D CB 1.912 42.739 40.800 0.045 0.000 1.176 106 D HN 0.764 nan 8.370 nan 0.000 0.446 107 A N 2.685 125.479 122.820 -0.044 0.000 2.414 107 A HA 0.631 4.951 4.320 0.000 0.000 0.306 107 A C -0.922 176.626 177.584 -0.060 0.000 1.054 107 A CA -0.632 51.303 52.037 -0.169 0.000 0.724 107 A CB 1.029 19.822 19.000 -0.346 0.000 1.267 107 A HN 0.408 nan 8.150 nan 0.000 0.418 108 I N 3.220 123.746 120.570 -0.074 0.000 2.406 108 I HA 0.431 4.601 4.170 0.000 0.000 0.290 108 I C -2.245 173.810 176.117 -0.103 0.000 0.999 108 I CA -2.032 59.263 61.300 -0.008 0.000 1.124 108 I CB 2.220 40.325 38.000 0.175 0.000 1.289 108 I HN 0.407 nan 8.210 nan 0.000 0.441 109 P HA 0.380 nan 4.420 nan 0.000 0.280 109 P C -0.777 176.484 177.300 -0.065 0.000 1.244 109 P CA -0.084 62.972 63.100 -0.073 0.000 0.784 109 P CB 1.303 32.982 31.700 -0.034 0.000 0.913 110 I N 3.288 123.802 120.570 -0.093 0.000 2.534 110 I HA 0.201 4.371 4.170 0.000 0.000 0.286 110 I C 0.188 176.263 176.117 -0.070 0.000 1.094 110 I CA -1.126 60.132 61.300 -0.070 0.000 1.055 110 I CB 2.400 40.348 38.000 -0.087 0.000 1.225 110 I HN 0.138 nan 8.210 nan 0.000 0.435 111 V N 4.917 124.802 119.914 -0.048 0.000 2.834 111 V HA 0.688 4.809 4.120 0.000 0.000 0.313 111 V C -0.551 175.519 176.094 -0.040 0.000 1.060 111 V CA -0.706 61.565 62.300 -0.048 0.000 0.989 111 V CB 2.029 33.829 31.823 -0.039 0.000 1.041 111 V HN 0.525 nan 8.190 nan 0.000 0.459 112 L N 1.696 122.894 121.223 -0.043 0.000 2.365 112 L HA 0.526 4.866 4.340 0.000 0.000 0.273 112 L C -0.567 176.286 176.870 -0.029 0.000 1.000 112 L CA -0.464 54.356 54.840 -0.034 0.000 0.819 112 L CB 1.978 44.013 42.059 -0.040 0.000 1.284 112 L HN 0.732 nan 8.230 nan 0.000 0.418 113 D N 2.301 122.688 120.400 -0.021 0.000 3.057 113 D HA 0.214 4.854 4.640 0.000 0.000 0.246 113 D C -0.427 175.863 176.300 -0.017 0.000 1.238 113 D CA 0.138 54.127 54.000 -0.018 0.000 0.949 113 D CB 0.137 40.929 40.800 -0.013 0.000 1.086 113 D HN 0.661 nan 8.370 nan 0.000 0.487 114 T N -2.719 111.822 114.554 -0.021 0.000 2.775 114 T HA 0.394 4.744 4.350 0.000 0.000 0.320 114 T C 0.232 174.918 174.700 -0.024 0.000 1.597 114 T CA -0.874 61.215 62.100 -0.019 0.000 1.022 114 T CB 1.607 70.465 68.868 -0.016 0.000 1.485 114 T HN 0.002 nan 8.240 nan 0.000 0.494 115 K N -0.538 119.850 120.400 -0.021 0.000 2.529 115 K HA 0.203 4.523 4.320 0.000 0.000 0.215 115 K C -0.390 176.199 176.600 -0.019 0.000 1.286 115 K CA -0.340 55.933 56.287 -0.024 0.000 0.997 115 K CB 0.609 33.096 32.500 -0.022 0.000 1.063 115 K HN 0.678 nan 8.250 nan 0.000 0.590 116 D N 2.006 122.398 120.400 -0.013 0.000 2.389 116 D HA -0.011 4.629 4.640 0.000 0.000 0.263 116 D C 0.799 177.094 176.300 -0.009 0.000 1.255 116 D CA 0.563 54.559 54.000 -0.008 0.000 0.914 116 D CB 1.010 41.807 40.800 -0.005 0.000 1.116 116 D HN -0.018 nan 8.370 nan 0.000 0.502 117 T N 3.284 117.835 114.554 -0.005 0.000 2.592 117 T HA -0.240 4.110 4.350 0.000 0.000 0.267 117 T C 1.511 176.209 174.700 -0.003 0.000 1.060 117 T CA 1.250 63.348 62.100 -0.004 0.000 1.167 117 T CB -0.167 68.705 68.868 0.007 0.000 0.863 117 T HN 0.511 nan 8.240 nan 0.000 0.431 118 E N 0.876 121.076 120.200 0.001 0.000 2.171 118 E HA -0.143 4.207 4.350 0.000 0.000 0.197 118 E C 2.330 178.930 176.600 -0.001 0.000 0.997 118 E CA 0.854 57.255 56.400 0.002 0.000 0.810 118 E CB -0.274 29.428 29.700 0.005 0.000 0.738 118 E HN 0.554 nan 8.360 nan 0.000 0.467 119 E N 0.362 120.560 120.200 -0.004 0.000 2.047 119 E HA -0.090 4.260 4.350 0.000 0.000 0.191 119 E C 2.357 178.951 176.600 -0.010 0.000 0.987 119 E CA 0.442 56.839 56.400 -0.006 0.000 0.799 119 E CB -0.132 29.564 29.700 -0.007 0.000 0.752 119 E HN 0.314 nan 8.360 nan 0.000 0.449 120 I N 1.274 121.834 120.570 -0.016 0.000 2.142 120 I HA -0.291 3.879 4.170 0.000 0.000 0.240 120 I C 2.644 178.749 176.117 -0.020 0.000 1.078 120 I CA 1.029 62.314 61.300 -0.024 0.000 1.343 120 I CB -0.599 37.380 38.000 -0.036 0.000 1.046 120 I HN 0.131 nan 8.210 nan 0.000 0.405 121 I N -1.099 119.463 120.570 -0.014 0.000 2.194 121 I HA -0.257 3.913 4.170 0.000 0.000 0.246 121 I C 2.378 178.492 176.117 -0.005 0.000 1.093 121 I CA 1.739 63.034 61.300 -0.009 0.000 1.355 121 I CB -1.066 36.934 38.000 -0.001 0.000 1.046 121 I HN -0.046 nan 8.210 nan 0.000 0.413 122 S N 0.237 115.936 115.700 -0.002 0.000 2.481 122 S HA 0.145 4.615 4.470 0.000 0.000 0.231 122 S C 1.904 176.507 174.600 0.004 0.000 0.996 122 S CA 0.520 58.721 58.200 0.002 0.000 0.942 122 S CB -0.340 62.862 63.200 0.004 0.000 0.768 122 S HN 0.374 nan 8.310 nan 0.000 0.520 123 I N 0.875 121.445 120.570 -0.001 0.000 2.277 123 I HA -0.055 4.115 4.170 0.000 0.000 0.243 123 I C 2.243 178.365 176.117 0.008 0.000 1.094 123 I CA 0.991 62.292 61.300 0.002 0.000 1.393 123 I CB -1.342 36.653 38.000 -0.008 0.000 1.078 123 I HN 0.124 nan 8.210 nan 0.000 0.417 124 V N 1.228 121.140 119.914 -0.002 0.000 2.332 124 V HA -0.291 3.829 4.120 0.000 0.000 0.248 124 V C 2.481 178.588 176.094 0.021 0.000 1.055 124 V CA 1.696 63.997 62.300 0.002 0.000 1.038 124 V CB -0.802 31.013 31.823 -0.014 0.000 0.651 124 V HN 0.388 nan 8.190 nan 0.000 0.450 125 K N 0.256 120.663 120.400 0.011 0.000 2.103 125 K HA -0.163 4.157 4.320 0.000 0.000 0.207 125 K C 2.289 178.908 176.600 0.033 0.000 1.048 125 K CA 1.530 57.824 56.287 0.012 0.000 0.930 125 K CB -0.433 32.068 32.500 0.002 0.000 0.716 125 K HN 0.497 nan 8.250 nan 0.000 0.444 126 A N 0.942 123.782 122.820 0.032 0.000 1.930 126 A HA -0.092 4.229 4.320 0.000 0.000 0.217 126 A C 1.928 179.543 177.584 0.053 0.000 1.175 126 A CA 1.226 53.286 52.037 0.037 0.000 0.627 126 A CB -0.321 18.696 19.000 0.028 0.000 0.815 126 A HN 0.180 nan 8.150 nan 0.000 0.443 127 L N -1.399 119.869 121.223 0.075 0.000 2.554 127 L HA 0.130 4.470 4.340 0.000 0.000 0.225 127 L C 2.720 179.703 176.870 0.188 0.000 1.104 127 L CA 0.478 55.395 54.840 0.129 0.000 0.866 127 L CB -0.293 41.871 42.059 0.176 0.000 1.047 127 L HN 0.375 nan 8.230 nan 0.000 0.468 128 A N 1.273 124.181 122.820 0.147 0.000 1.997 128 A HA -0.149 4.171 4.320 0.000 0.000 0.221 128 A C -0.234 177.427 177.584 0.128 0.000 1.172 128 A CA 1.594 53.731 52.037 0.168 0.000 0.645 128 A CB -1.516 17.552 19.000 0.113 0.000 0.813 128 A HN 0.236 nan 8.150 nan 0.000 0.454 129 P HA -0.130 nan 4.420 nan 0.000 0.216 129 P C 1.443 178.692 177.300 -0.085 0.000 1.150 129 P CA 1.884 64.982 63.100 -0.003 0.000 0.843 129 P CB -0.274 31.429 31.700 0.005 0.000 0.787 130 T N -1.866 112.622 114.554 -0.110 0.000 2.951 130 T HA 0.009 4.360 4.350 0.000 0.000 0.268 130 T C 0.553 174.922 174.700 -0.551 0.000 1.073 130 T CA 1.066 62.954 62.100 -0.353 0.000 1.134 130 T CB -0.376 68.219 68.868 -0.455 0.000 0.884 130 T HN -0.041 nan 8.240 nan 0.000 0.479 131 F N -1.004 118.921 119.950 -0.042 0.000 2.639 131 F HA 0.632 5.159 4.527 0.000 0.000 0.339 131 F C 1.353 177.147 175.800 -0.010 0.000 1.071 131 F CA -1.234 56.747 58.000 -0.032 0.000 0.994 131 F CB 1.234 40.218 39.000 -0.027 0.000 1.341 131 F HN -0.150 nan 8.300 nan 0.000 0.498 132 G N -0.734 108.215 108.800 0.248 0.000 3.044 132 G HA2 0.484 4.444 3.960 0.000 0.000 0.223 132 G HA3 0.484 4.444 3.960 0.000 0.000 0.223 132 G C 0.017 175.079 174.900 0.270 0.000 1.123 132 G CA 0.235 45.474 45.100 0.232 0.000 0.765 132 G HN 0.953 nan 8.290 nan 0.000 0.546 133 G N -0.133 108.827 108.800 0.266 0.000 2.703 133 G HA2 0.477 4.437 3.960 0.000 0.000 0.294 133 G HA3 0.477 4.437 3.960 0.000 0.000 0.294 133 G C -1.824 173.187 174.900 0.185 0.000 1.451 133 G CA -0.553 44.735 45.100 0.313 0.000 0.869 133 G HN -0.008 nan 8.290 nan 0.000 0.516 134 I N 1.974 122.697 120.570 0.256 0.000 2.466 134 I HA 0.371 4.541 4.170 0.000 0.000 0.289 134 I C -0.831 175.418 176.117 0.221 0.000 1.026 134 I CA -1.089 60.257 61.300 0.076 0.000 1.078 134 I CB 1.858 39.883 38.000 0.042 0.000 1.249 134 I HN 0.557 nan 8.210 nan 0.000 0.429 135 N N 8.075 126.779 118.700 0.006 0.000 2.621 135 N HA 0.322 5.062 4.740 0.000 0.000 0.237 135 N C -0.980 174.514 175.510 -0.025 0.000 0.997 135 N CA -0.384 52.739 53.050 0.120 0.000 0.918 135 N CB 1.016 39.463 38.487 -0.067 0.000 1.122 135 N HN 0.540 nan 8.380 nan 0.000 0.510 136 L N 1.888 123.087 121.223 -0.039 0.000 2.453 136 L HA 0.179 4.520 4.340 0.000 0.000 0.272 136 L C 0.384 177.094 176.870 -0.267 0.000 1.182 136 L CA 0.243 54.947 54.840 -0.227 0.000 0.858 136 L CB 0.533 42.367 42.059 -0.374 0.000 1.120 136 L HN 0.587 nan 8.230 nan 0.000 0.474 137 E N 1.498 121.533 120.200 -0.274 0.000 2.343 137 E HA 0.229 4.579 4.350 0.000 0.000 0.278 137 E C -1.220 175.281 176.600 -0.165 0.000 0.910 137 E CA -0.561 55.732 56.400 -0.177 0.000 0.757 137 E CB 1.277 30.897 29.700 -0.133 0.000 1.218 137 E HN 0.483 nan 8.360 nan 0.000 0.435 138 D N 1.684 122.034 120.400 -0.083 0.000 2.689 138 D HA -0.230 4.411 4.640 0.000 0.000 0.237 138 D C -0.594 175.646 176.300 -0.100 0.000 1.148 138 D CA 1.166 55.123 54.000 -0.070 0.000 0.656 138 D CB -1.176 39.581 40.800 -0.071 0.000 1.050 138 D HN 0.483 nan 8.370 nan 0.000 0.426 139 I N -0.280 120.207 120.570 -0.138 0.000 2.433 139 I HA 0.365 4.535 4.170 0.000 0.000 0.292 139 I C 0.355 176.417 176.117 -0.092 0.000 1.001 139 I CA -0.624 60.589 61.300 -0.145 0.000 1.119 139 I CB 1.258 39.123 38.000 -0.226 0.000 1.289 139 I HN 0.068 nan 8.210 nan 0.000 0.438 140 S N 6.220 121.869 115.700 -0.085 0.000 2.632 140 S HA 0.751 5.222 4.470 0.000 0.000 0.267 140 S C 0.115 174.638 174.600 -0.127 0.000 1.276 140 S CA -0.580 57.564 58.200 -0.093 0.000 0.998 140 S CB 1.610 64.764 63.200 -0.075 0.000 0.953 140 S HN 0.842 nan 8.310 nan 0.000 0.547 141 A N 1.633 124.342 122.820 -0.186 0.000 2.286 141 A HA 0.628 4.948 4.320 0.000 0.000 0.286 141 A C -1.086 176.443 177.584 -0.092 0.000 1.097 141 A CA -1.619 50.264 52.037 -0.256 0.000 0.821 141 A CB -0.349 18.387 19.000 -0.440 0.000 1.076 141 A HN 0.844 nan 8.150 nan 0.000 0.490 142 P HA 0.036 nan 4.420 nan 0.000 0.253 142 P C 0.674 178.027 177.300 0.089 0.000 1.260 142 P CA 0.139 63.290 63.100 0.085 0.000 0.800 142 P CB 0.228 32.052 31.700 0.206 0.000 1.162 143 R N 0.441 120.945 120.500 0.007 0.000 2.073 143 R HA -0.063 4.277 4.340 0.000 0.000 0.229 143 R C 2.527 178.833 176.300 0.010 0.000 1.120 143 R CA 1.665 57.777 56.100 0.019 0.000 0.967 143 R CB -1.822 28.472 30.300 -0.009 0.000 0.862 143 R HN 0.326 nan 8.270 nan 0.000 0.436 144 C N 0.423 119.684 119.300 -0.065 0.000 2.403 144 C HA -0.060 4.400 4.460 0.000 0.000 0.279 144 C C 2.401 177.428 174.990 0.062 0.000 1.269 144 C CA 0.037 59.021 59.018 -0.056 0.000 1.774 144 C CB -1.382 26.335 27.740 -0.038 0.000 1.993 144 C HN 0.220 nan 8.230 nan 0.000 0.496 145 F N 2.181 122.159 119.950 0.048 0.000 2.046 145 F HA -0.053 4.474 4.527 0.000 0.000 0.297 145 F C 2.650 178.471 175.800 0.036 0.000 1.123 145 F CA 2.406 60.432 58.000 0.043 0.000 1.199 145 F CB -1.206 37.811 39.000 0.029 0.000 0.972 145 F HN 0.262 nan 8.300 nan 0.000 0.474 146 E N 0.305 120.647 120.200 0.236 0.000 2.204 146 E HA -0.149 4.201 4.350 0.000 0.000 0.194 146 E C 2.137 178.789 176.600 0.087 0.000 0.989 146 E CA 1.000 57.476 56.400 0.126 0.000 0.824 146 E CB -0.265 29.489 29.700 0.091 0.000 0.756 146 E HN 0.224 nan 8.360 nan 0.000 0.477 147 I N 1.055 121.668 120.570 0.071 0.000 2.133 147 I HA -0.200 3.970 4.170 0.000 0.000 0.238 147 I C 2.471 178.611 176.117 0.038 0.000 1.074 147 I CA 1.654 62.969 61.300 0.026 0.000 1.342 147 I CB -1.230 36.756 38.000 -0.024 0.000 1.053 147 I HN 0.379 nan 8.210 nan 0.000 0.404 148 E N 0.806 121.047 120.200 0.067 0.000 2.028 148 E HA -0.232 4.118 4.350 0.000 0.000 0.191 148 E C 2.155 178.822 176.600 0.111 0.000 0.988 148 E CA 1.145 57.600 56.400 0.092 0.000 0.799 148 E CB 0.034 29.817 29.700 0.137 0.000 0.755 148 E HN 0.505 nan 8.360 nan 0.000 0.447 149 Q N -0.105 119.771 119.800 0.128 0.000 2.096 149 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 149 Q C 2.345 178.387 176.000 0.070 0.000 0.982 149 Q CA 1.049 56.914 55.803 0.104 0.000 0.850 149 Q CB -0.180 28.615 28.738 0.094 0.000 0.901 149 Q HN 0.193 nan 8.270 nan 0.000 0.422 150 R N 0.249 120.784 120.500 0.059 0.000 2.075 150 R HA -0.070 4.271 4.340 0.000 0.000 0.232 150 R C 2.269 178.588 176.300 0.031 0.000 1.126 150 R CA 0.717 56.840 56.100 0.038 0.000 0.963 150 R CB -0.504 29.815 30.300 0.030 0.000 0.858 150 R HN 0.198 nan 8.270 nan 0.000 0.435 151 L N 1.104 122.349 121.223 0.036 0.000 2.017 151 L HA -0.120 4.220 4.340 0.000 0.000 0.208 151 L C 2.376 179.268 176.870 0.038 0.000 1.073 151 L CA 1.455 56.312 54.840 0.028 0.000 0.745 151 L CB -0.753 41.327 42.059 0.035 0.000 0.894 151 L HN 0.106 nan 8.230 nan 0.000 0.432 152 I N -0.047 120.563 120.570 0.067 0.000 2.194 152 I HA -0.304 3.867 4.170 0.000 0.000 0.246 152 I C 1.270 177.416 176.117 0.048 0.000 1.093 152 I CA 1.481 62.827 61.300 0.076 0.000 1.355 152 I CB -0.407 37.654 38.000 0.102 0.000 1.046 152 I HN 0.353 nan 8.210 nan 0.000 0.413 153 K N 1.027 121.449 120.400 0.037 0.000 3.147 153 K HA 0.376 4.696 4.320 0.000 0.000 0.214 153 K C -0.015 176.589 176.600 0.007 0.000 1.221 153 K CA -0.036 56.266 56.287 0.026 0.000 1.117 153 K CB 0.531 33.049 32.500 0.030 0.000 1.278 153 K HN 0.214 nan 8.250 nan 0.000 0.479 154 E N -0.117 120.070 120.200 -0.022 0.000 2.422 154 E HA 0.082 4.432 4.350 0.000 0.000 0.146 154 E C -1.285 175.217 176.600 -0.163 0.000 0.861 154 E CA -0.248 56.116 56.400 -0.060 0.000 1.354 154 E CB 0.561 30.243 29.700 -0.030 0.000 1.294 154 E HN 0.417 nan 8.360 nan 0.000 0.586 155 C N 0.975 120.178 119.300 -0.162 0.000 2.563 155 C HA 0.362 4.823 4.460 0.000 0.000 0.314 155 C C 1.141 175.999 174.990 -0.220 0.000 1.199 155 C CA -0.609 58.267 59.018 -0.236 0.000 1.564 155 C CB 0.651 28.354 27.740 -0.062 0.000 2.173 155 C HN 0.450 nan 8.230 nan 0.000 0.485 156 H N 2.546 121.669 119.070 0.089 0.000 2.548 156 H HA 0.124 4.680 4.556 0.000 0.000 0.268 156 H C 0.643 176.051 175.328 0.134 0.000 0.975 156 H CA 0.767 56.877 56.048 0.104 0.000 1.195 156 H CB 0.100 29.930 29.762 0.114 0.000 1.397 156 H HN 0.574 nan 8.280 nan 0.000 0.572 157 I N -0.223 120.460 120.570 0.188 0.000 2.603 157 I HA 0.419 4.589 4.170 0.000 0.000 0.300 157 I C -2.856 173.346 176.117 0.142 0.000 1.017 157 I CA -2.842 58.576 61.300 0.197 0.000 1.098 157 I CB 2.304 40.436 38.000 0.219 0.000 1.279 157 I HN -0.284 nan 8.210 nan 0.000 0.437 158 P HA 0.087 nan 4.420 nan 0.000 0.263 158 P C -0.603 176.793 177.300 0.160 0.000 1.195 158 P CA 0.175 63.333 63.100 0.096 0.000 0.762 158 P CB 1.101 32.808 31.700 0.012 0.000 0.799 159 V N 5.565 125.580 119.914 0.168 0.000 2.495 159 V HA 0.506 4.626 4.120 0.000 0.000 0.298 159 V C -0.249 176.046 176.094 0.335 0.000 1.031 159 V CA -0.390 62.043 62.300 0.221 0.000 0.871 159 V CB 1.181 33.087 31.823 0.138 0.000 0.988 159 V HN 0.492 nan 8.190 nan 0.000 0.432 160 F N 3.153 123.224 119.950 0.201 0.000 2.588 160 F HA 0.516 5.043 4.527 0.001 0.000 0.310 160 F C -0.407 175.525 175.800 0.221 0.000 1.082 160 F CA -0.800 57.331 58.000 0.219 0.000 0.929 160 F CB 1.969 41.108 39.000 0.232 0.000 1.254 160 F HN 0.626 nan 8.300 nan 0.000 0.455 161 H N 4.037 122.761 119.070 -0.576 0.000 2.539 161 H HA 0.192 4.748 4.556 0.000 0.000 0.247 161 H C 0.483 175.292 175.328 -0.865 0.000 1.363 161 H CA -0.299 55.417 56.048 -0.553 0.000 1.371 161 H CB 0.532 30.012 29.762 -0.470 0.000 1.438 161 H HN 0.854 nan 8.280 nan 0.000 0.523 162 D N 2.494 122.657 120.400 -0.394 0.000 2.220 162 D HA -0.233 4.407 4.640 0.000 0.000 0.198 162 D C 1.305 177.435 176.300 -0.284 0.000 1.001 162 D CA 1.767 55.598 54.000 -0.281 0.000 0.875 162 D CB 0.323 41.099 40.800 -0.039 0.000 0.921 162 D HN 0.646 nan 8.370 nan 0.000 0.454 163 D N -0.439 119.807 120.400 -0.257 0.000 2.117 163 D HA -0.163 4.478 4.640 0.000 0.000 0.197 163 D C 2.060 178.083 176.300 -0.462 0.000 0.987 163 D CA 1.145 54.953 54.000 -0.320 0.000 0.829 163 D CB -0.236 40.441 40.800 -0.205 0.000 0.961 163 D HN 0.651 nan 8.370 nan 0.000 0.460 164 Q N -0.867 118.450 119.800 -0.804 0.000 2.398 164 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 164 Q C 0.986 176.863 176.000 -0.205 0.000 0.932 164 Q CA 0.975 56.449 55.803 -0.548 0.000 0.916 164 Q CB -0.078 28.274 28.738 -0.643 0.000 1.024 164 Q HN 0.482 nan 8.270 nan 0.000 0.504 165 H N -0.434 118.475 119.070 -0.268 0.000 2.800 165 H HA 0.250 4.806 4.556 0.000 0.000 0.257 165 H C 2.046 177.395 175.328 0.035 0.000 0.967 165 H CA -0.306 55.685 56.048 -0.094 0.000 1.192 165 H CB 0.473 30.203 29.762 -0.052 0.000 1.441 165 H HN 0.295 nan 8.280 nan 0.000 0.461 166 G N 1.045 109.930 108.800 0.142 0.000 2.679 166 G HA2 -0.347 3.614 3.960 0.000 0.000 0.217 166 G HA3 -0.347 3.614 3.960 0.000 0.000 0.217 166 G C 1.651 176.613 174.900 0.104 0.000 1.267 166 G CA 1.929 47.162 45.100 0.222 0.000 0.799 166 G HN 0.287 nan 8.290 nan 0.000 0.606 167 T N 1.541 116.112 114.554 0.028 0.000 2.778 167 T HA -0.056 4.294 4.350 0.000 0.000 0.269 167 T C 2.723 177.395 174.700 -0.047 0.000 1.050 167 T CA 1.786 63.873 62.100 -0.023 0.000 1.137 167 T CB -0.428 68.412 68.868 -0.047 0.000 0.860 167 T HN 0.461 nan 8.240 nan 0.000 0.468 168 A N 1.101 123.911 122.820 -0.017 0.000 1.877 168 A HA -0.045 4.276 4.320 0.000 0.000 0.216 168 A C 2.252 179.796 177.584 -0.067 0.000 1.186 168 A CA 1.289 53.303 52.037 -0.039 0.000 0.620 168 A CB -0.738 18.269 19.000 0.012 0.000 0.822 168 A HN 0.544 nan 8.150 nan 0.000 0.443 169 I N -0.194 120.374 120.570 -0.004 0.000 2.163 169 I HA -0.252 3.918 4.170 0.000 0.000 0.243 169 I C 2.314 178.372 176.117 -0.100 0.000 1.085 169 I CA 1.435 62.720 61.300 -0.025 0.000 1.347 169 I CB -0.381 37.655 38.000 0.060 0.000 1.044 169 I HN 0.173 nan 8.210 nan 0.000 0.408 170 V N 0.126 119.981 119.914 -0.098 0.000 2.427 170 V HA -0.207 3.914 4.120 0.000 0.000 0.248 170 V C 2.419 178.353 176.094 -0.267 0.000 1.051 170 V CA 1.286 63.499 62.300 -0.145 0.000 1.048 170 V CB -0.427 31.326 31.823 -0.117 0.000 0.666 170 V HN 0.241 nan 8.190 nan 0.000 0.456 171 V N -0.124 119.595 119.914 -0.325 0.000 2.343 171 V HA -0.243 3.877 4.120 0.000 0.000 0.247 171 V C 2.411 178.169 176.094 -0.560 0.000 1.051 171 V CA 2.080 64.043 62.300 -0.561 0.000 1.036 171 V CB -0.543 30.998 31.823 -0.470 0.000 0.654 171 V HN 0.515 nan 8.190 nan 0.000 0.451 172 L N 1.015 121.988 121.223 -0.417 0.000 2.012 172 L HA -0.123 4.217 4.340 0.000 0.000 0.210 172 L C 2.488 179.002 176.870 -0.594 0.000 1.073 172 L CA 2.453 56.973 54.840 -0.533 0.000 0.748 172 L CB -1.207 40.564 42.059 -0.480 0.000 0.891 172 L HN 0.240 nan 8.230 nan 0.000 0.431 173 A N -0.413 122.202 122.820 -0.342 0.000 1.892 173 A HA -0.207 4.114 4.320 0.000 0.000 0.218 173 A C 2.471 179.985 177.584 -0.117 0.000 1.188 173 A CA 2.332 54.286 52.037 -0.139 0.000 0.631 173 A CB -1.285 17.672 19.000 -0.072 0.000 0.822 173 A HN 0.619 nan 8.150 nan 0.000 0.447 174 A N 0.266 122.941 122.820 -0.242 0.000 1.902 174 A HA -0.083 4.237 4.320 0.000 0.000 0.217 174 A C 2.167 179.728 177.584 -0.037 0.000 1.181 174 A CA 1.611 53.539 52.037 -0.181 0.000 0.623 174 A CB -0.730 17.975 19.000 -0.491 0.000 0.818 174 A HN 1.136 nan 8.150 nan 0.000 0.443 175 I N -4.353 116.109 120.570 -0.180 0.000 2.761 175 I HA -0.029 4.141 4.170 0.000 0.000 0.261 175 I C 2.109 178.332 176.117 0.177 0.000 1.198 175 I CA 0.983 62.271 61.300 -0.020 0.000 1.482 175 I CB -0.269 37.649 38.000 -0.137 0.000 1.100 175 I HN 0.258 nan 8.210 nan 0.000 0.445 176 F N 1.909 121.899 119.950 0.068 0.000 2.134 176 F HA -0.168 4.359 4.527 0.001 0.000 0.299 176 F C 2.298 178.155 175.800 0.094 0.000 1.097 176 F CA 1.613 59.662 58.000 0.081 0.000 1.264 176 F CB -0.348 38.677 39.000 0.041 0.000 1.001 176 F HN 0.188 nan 8.300 nan 0.000 0.479 177 N N -0.583 118.286 118.700 0.281 0.000 2.216 177 N HA -0.136 4.605 4.740 0.000 0.000 0.183 177 N C 1.770 177.399 175.510 0.198 0.000 1.017 177 N CA 0.981 54.149 53.050 0.196 0.000 0.861 177 N CB -0.071 38.502 38.487 0.144 0.000 0.986 177 N HN 0.035 nan 8.380 nan 0.000 0.428 178 S N 1.118 116.949 115.700 0.219 0.000 2.399 178 S HA 0.007 4.477 4.470 0.000 0.000 0.231 178 S C 1.858 176.646 174.600 0.313 0.000 1.022 178 S CA 0.603 58.948 58.200 0.242 0.000 0.983 178 S CB -0.146 63.170 63.200 0.194 0.000 0.803 178 S HN 0.272 nan 8.310 nan 0.000 0.480 179 L N 0.905 122.336 121.223 0.346 0.000 2.353 179 L HA -0.125 4.215 4.340 0.000 0.000 0.220 179 L C 2.257 179.246 176.870 0.200 0.000 1.133 179 L CA 1.013 56.043 54.840 0.317 0.000 0.798 179 L CB -0.338 41.917 42.059 0.325 0.000 0.922 179 L HN 0.299 nan 8.230 nan 0.000 0.445 180 K N -0.094 120.415 120.400 0.182 0.000 2.021 180 K HA -0.081 4.240 4.320 0.000 0.000 0.205 180 K C 1.996 178.676 176.600 0.134 0.000 1.047 180 K CA 0.847 57.212 56.287 0.130 0.000 0.943 180 K CB -0.184 32.383 32.500 0.112 0.000 0.725 180 K HN 0.088 nan 8.250 nan 0.000 0.439 181 L N 0.977 122.305 121.223 0.175 0.000 2.127 181 L HA -0.202 4.138 4.340 0.000 0.000 0.211 181 L C 2.040 179.028 176.870 0.197 0.000 1.089 181 L CA 1.147 56.117 54.840 0.217 0.000 0.757 181 L CB -0.436 41.806 42.059 0.307 0.000 0.899 181 L HN 0.075 nan 8.230 nan 0.000 0.434 182 L N -0.773 120.550 121.223 0.166 0.000 2.270 182 L HA -0.024 4.316 4.340 0.000 0.000 0.210 182 L C 1.273 178.154 176.870 0.019 0.000 1.104 182 L CA 0.715 55.581 54.840 0.044 0.000 0.804 182 L CB -0.575 41.534 42.059 0.083 0.000 0.937 182 L HN 0.231 nan 8.230 nan 0.000 0.450 183 K N -0.888 119.546 120.400 0.057 0.000 3.160 183 K HA -0.226 4.094 4.320 0.000 0.000 0.280 183 K C -0.104 176.505 176.600 0.016 0.000 1.154 183 K CA 0.747 57.056 56.287 0.036 0.000 0.822 183 K CB -1.685 30.827 32.500 0.020 0.000 1.239 183 K HN 0.316 nan 8.250 nan 0.000 0.489 184 K N 0.674 121.084 120.400 0.017 0.000 2.208 184 K HA 0.381 4.701 4.320 0.000 0.000 0.247 184 K C 0.041 176.647 176.600 0.011 0.000 0.953 184 K CA -0.726 55.554 56.287 -0.011 0.000 0.837 184 K CB 1.936 34.398 32.500 -0.062 0.000 1.131 184 K HN 0.045 nan 8.250 nan 0.000 0.431 185 S N 1.321 117.020 115.700 -0.001 0.000 2.548 185 S HA 0.048 4.519 4.470 0.000 0.000 0.277 185 S C 0.747 175.360 174.600 0.020 0.000 1.315 185 S CA -0.642 57.569 58.200 0.017 0.000 1.050 185 S CB 0.368 63.572 63.200 0.008 0.000 0.918 185 S HN 0.578 nan 8.310 nan 0.000 0.497 186 L N 3.970 125.236 121.223 0.073 0.000 2.784 186 L HA 0.127 4.468 4.340 0.000 0.000 0.247 186 L C 1.209 178.113 176.870 0.057 0.000 1.162 186 L CA 1.460 56.363 54.840 0.105 0.000 0.881 186 L CB -0.466 41.717 42.059 0.206 0.000 1.032 186 L HN 0.759 nan 8.230 nan 0.000 0.446 187 D N -1.196 119.219 120.400 0.025 0.000 2.422 187 D HA -0.023 4.617 4.640 0.000 0.000 0.218 187 D C 1.466 177.761 176.300 -0.007 0.000 1.047 187 D CA 0.467 54.477 54.000 0.016 0.000 0.885 187 D CB 0.540 41.350 40.800 0.018 0.000 1.035 187 D HN 0.554 nan 8.370 nan 0.000 0.502 188 E N 0.526 120.709 120.200 -0.029 0.000 2.190 188 E HA 0.018 4.368 4.350 0.000 0.000 0.191 188 E C 1.026 177.567 176.600 -0.099 0.000 0.978 188 E CA 0.062 56.432 56.400 -0.049 0.000 0.839 188 E CB 0.665 30.335 29.700 -0.049 0.000 0.787 188 E HN 0.073 nan 8.360 nan 0.000 0.473 189 V N 0.660 120.479 119.914 -0.158 0.000 2.740 189 V HA 0.102 4.222 4.120 0.000 0.000 0.303 189 V C 0.242 176.213 176.094 -0.205 0.000 1.054 189 V CA -0.626 61.501 62.300 -0.288 0.000 1.106 189 V CB 1.439 32.917 31.823 -0.575 0.000 0.957 189 V HN -0.048 nan 8.190 nan 0.000 0.486 190 S N 5.088 120.660 115.700 -0.214 0.000 2.410 190 S HA 0.623 5.094 4.470 0.000 0.000 0.304 190 S C -0.482 174.055 174.600 -0.106 0.000 1.095 190 S CA -0.724 57.385 58.200 -0.152 0.000 1.089 190 S CB -0.398 62.709 63.200 -0.154 0.000 0.968 190 S HN 0.619 nan 8.310 nan 0.000 0.480 191 I N 5.054 125.598 120.570 -0.042 0.000 2.377 191 I HA 0.453 4.623 4.170 0.000 0.000 0.293 191 I C -0.671 175.462 176.117 0.027 0.000 0.987 191 I CA -1.013 60.325 61.300 0.063 0.000 1.185 191 I CB 1.949 40.032 38.000 0.139 0.000 1.341 191 I HN 0.255 nan 8.210 nan 0.000 0.455 192 V N 6.896 126.841 119.914 0.052 0.000 2.417 192 V HA 0.408 4.528 4.120 0.000 0.000 0.291 192 V C -0.155 175.960 176.094 0.035 0.000 1.024 192 V CA -0.691 61.617 62.300 0.014 0.000 0.861 192 V CB 2.145 33.963 31.823 -0.009 0.000 0.985 192 V HN 0.422 nan 8.190 nan 0.000 0.436 193 V N 4.662 124.586 119.914 0.017 0.000 2.376 193 V HA 0.380 4.500 4.120 0.000 0.000 0.287 193 V C 0.023 176.122 176.094 0.008 0.000 1.015 193 V CA -0.650 61.663 62.300 0.020 0.000 0.834 193 V CB 1.692 33.525 31.823 0.017 0.000 1.001 193 V HN 0.899 nan 8.190 nan 0.000 0.428 194 N N 4.191 122.898 118.700 0.011 0.000 2.420 194 N HA 0.518 5.258 4.740 0.000 0.000 0.249 194 N C -0.012 175.498 175.510 0.001 0.000 1.033 194 N CA 0.754 53.807 53.050 0.005 0.000 0.944 194 N CB 1.486 39.982 38.487 0.015 0.000 1.113 194 N HN 1.027 nan 8.380 nan 0.000 0.502 195 G N 1.856 110.654 108.800 -0.004 0.000 3.160 195 G HA2 0.003 3.963 3.960 0.000 0.000 0.573 195 G HA3 0.003 3.963 3.960 0.000 0.000 0.573 195 G C 0.226 175.128 174.900 0.004 0.000 1.286 195 G CA -0.392 44.704 45.100 -0.006 0.000 1.151 195 G HN 0.603 nan 8.290 nan 0.000 0.555 196 G N 0.390 109.194 108.800 0.007 0.000 3.518 196 G HA2 0.595 4.555 3.960 0.000 0.000 0.273 196 G HA3 0.595 4.555 3.960 0.000 0.000 0.273 196 G C 0.905 175.833 174.900 0.047 0.000 1.199 196 G CA 0.924 46.039 45.100 0.024 0.000 0.899 196 G HN 1.160 nan 8.290 nan 0.000 0.533 197 G N -0.564 108.262 108.800 0.043 0.000 2.532 197 G HA2 0.350 4.310 3.960 0.000 0.000 0.291 197 G HA3 0.350 4.310 3.960 0.000 0.000 0.291 197 G C 1.241 176.209 174.900 0.113 0.000 1.349 197 G CA 0.593 45.735 45.100 0.070 0.000 1.038 197 G HN 0.150 nan 8.290 nan 0.000 0.518 198 S N -0.582 115.185 115.700 0.112 0.000 2.404 198 S HA -0.244 4.226 4.470 0.000 0.000 0.230 198 S C 2.706 177.348 174.600 0.071 0.000 1.046 198 S CA 2.697 60.972 58.200 0.124 0.000 1.135 198 S CB -0.846 62.247 63.200 -0.179 0.000 1.056 198 S HN 1.049 nan 8.310 nan 0.000 0.426 199 A N 0.942 123.752 122.820 -0.016 0.000 1.908 199 A HA 0.096 4.416 4.320 0.000 0.000 0.218 199 A C 2.450 180.040 177.584 0.010 0.000 1.181 199 A CA 2.082 54.108 52.037 -0.017 0.000 0.627 199 A CB -1.879 17.089 19.000 -0.054 0.000 0.818 199 A HN 0.743 nan 8.150 nan 0.000 0.445 200 G N 0.105 108.912 108.800 0.013 0.000 2.553 200 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 200 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 200 G C 1.563 176.477 174.900 0.023 0.000 1.195 200 G CA 1.248 46.357 45.100 0.014 0.000 0.779 200 G HN 0.440 nan 8.290 nan 0.000 0.577 201 L N 0.337 121.587 121.223 0.045 0.000 2.012 201 L HA -0.145 4.195 4.340 0.000 0.000 0.210 201 L C 3.112 179.998 176.870 0.027 0.000 1.073 201 L CA 1.566 56.428 54.840 0.037 0.000 0.748 201 L CB -0.695 41.395 42.059 0.051 0.000 0.891 201 L HN 0.381 nan 8.230 nan 0.000 0.431 202 S N 0.016 115.750 115.700 0.057 0.000 2.402 202 S HA -0.184 4.286 4.470 0.000 0.000 0.233 202 S C 1.890 176.484 174.600 -0.009 0.000 1.030 202 S CA 1.230 59.451 58.200 0.035 0.000 1.003 202 S CB -0.253 63.043 63.200 0.159 0.000 0.813 202 S HN 0.285 nan 8.310 nan 0.000 0.477 203 I N 0.596 121.162 120.570 -0.006 0.000 2.163 203 I HA -0.151 4.020 4.170 0.000 0.000 0.240 203 I C 2.624 178.725 176.117 -0.027 0.000 1.081 203 I CA 1.527 62.808 61.300 -0.031 0.000 1.353 203 I CB -1.064 36.917 38.000 -0.031 0.000 1.054 203 I HN 0.288 nan 8.210 nan 0.000 0.407 204 T N 0.804 115.351 114.554 -0.011 0.000 2.622 204 T HA -0.155 4.195 4.350 0.000 0.000 0.266 204 T C 2.038 176.732 174.700 -0.010 0.000 1.047 204 T CA 1.135 63.233 62.100 -0.005 0.000 1.159 204 T CB -0.291 68.577 68.868 -0.000 0.000 0.863 204 T HN 0.212 nan 8.240 nan 0.000 0.422 205 R N 1.260 121.750 120.500 -0.017 0.000 2.133 205 R HA -0.090 4.250 4.340 0.000 0.000 0.247 205 R C 2.353 178.638 176.300 -0.026 0.000 1.151 205 R CA 1.345 57.429 56.100 -0.025 0.000 0.971 205 R CB -0.324 29.951 30.300 -0.042 0.000 0.866 205 R HN 0.469 nan 8.270 nan 0.000 0.447 206 K N 0.268 120.647 120.400 -0.035 0.000 2.116 206 K HA 0.021 4.341 4.320 0.000 0.000 0.203 206 K C 2.271 178.865 176.600 -0.011 0.000 1.052 206 K CA 0.657 56.925 56.287 -0.031 0.000 0.952 206 K CB -0.063 32.404 32.500 -0.055 0.000 0.729 206 K HN 0.074 nan 8.250 nan 0.000 0.446 207 L N 0.973 122.186 121.223 -0.016 0.000 2.046 207 L HA -0.163 4.177 4.340 0.000 0.000 0.208 207 L C 2.047 178.941 176.870 0.041 0.000 1.077 207 L CA 1.073 55.919 54.840 0.011 0.000 0.747 207 L CB -0.312 41.758 42.059 0.018 0.000 0.896 207 L HN 0.182 nan 8.230 nan 0.000 0.432 208 L N -0.752 120.487 121.223 0.026 0.000 2.551 208 L HA -0.087 4.253 4.340 0.000 0.000 0.228 208 L C 2.262 179.151 176.870 0.032 0.000 1.153 208 L CA 0.570 55.427 54.840 0.028 0.000 0.851 208 L CB -0.526 41.542 42.059 0.015 0.000 0.959 208 L HN 0.239 nan 8.230 nan 0.000 0.451 209 A N -0.664 122.177 122.820 0.036 0.000 2.167 209 A HA 0.376 4.696 4.320 0.000 0.000 0.208 209 A C 2.192 179.819 177.584 0.072 0.000 1.198 209 A CA 0.660 52.721 52.037 0.040 0.000 0.863 209 A CB 0.002 19.017 19.000 0.025 0.000 0.904 209 A HN 0.235 nan 8.150 nan 0.000 0.484 210 A N -0.950 121.934 122.820 0.107 0.000 2.251 210 A HA 0.443 4.763 4.320 0.000 0.000 0.209 210 A C 1.433 179.122 177.584 0.175 0.000 1.187 210 A CA 1.033 53.191 52.037 0.200 0.000 0.823 210 A CB -0.638 18.547 19.000 0.308 0.000 0.846 210 A HN 1.784 nan 8.150 nan 0.000 0.486 211 G N -1.759 107.107 108.800 0.111 0.000 2.309 211 G HA2 0.280 4.240 3.960 0.000 0.000 0.183 211 G HA3 0.280 4.240 3.960 0.000 0.000 0.183 211 G C -0.022 174.929 174.900 0.086 0.000 1.063 211 G CA -0.022 45.131 45.100 0.087 0.000 0.768 211 G HN 1.437 nan 8.290 nan 0.000 0.490 212 A N -0.430 122.435 122.820 0.075 0.000 2.304 212 A HA 0.872 5.193 4.320 0.000 0.000 0.323 212 A C 0.970 178.578 177.584 0.041 0.000 1.195 212 A CA 0.590 52.664 52.037 0.062 0.000 0.826 212 A CB 1.321 20.360 19.000 0.065 0.000 1.184 212 A HN 0.586 nan 8.150 nan 0.000 0.496 213 T N 1.020 115.593 114.554 0.031 0.000 2.990 213 T HA 0.152 4.502 4.350 0.000 0.000 0.249 213 T C 0.373 175.089 174.700 0.025 0.000 1.039 213 T CA 0.867 62.985 62.100 0.031 0.000 1.036 213 T CB -0.066 68.822 68.868 0.033 0.000 0.994 213 T HN 0.640 nan 8.240 nan 0.000 0.489 214 K N 2.043 122.445 120.400 0.003 0.000 2.592 214 K HA 0.572 4.892 4.320 0.000 0.000 0.212 214 K C -1.519 175.055 176.600 -0.044 0.000 1.013 214 K CA -0.307 55.960 56.287 -0.033 0.000 1.034 214 K CB 2.047 34.507 32.500 -0.067 0.000 1.292 214 K HN -0.039 nan 8.250 nan 0.000 0.521 215 V N 1.431 121.328 119.914 -0.029 0.000 2.588 215 V HA 0.444 4.565 4.120 0.000 0.000 0.304 215 V C -0.354 175.719 176.094 -0.034 0.000 1.042 215 V CA -0.667 61.623 62.300 -0.018 0.000 0.877 215 V CB 2.107 33.935 31.823 0.008 0.000 0.996 215 V HN 0.567 nan 8.190 nan 0.000 0.425 216 T N 3.671 118.199 114.554 -0.043 0.000 2.848 216 T HA 0.588 4.938 4.350 0.000 0.000 0.285 216 T C -0.538 174.145 174.700 -0.028 0.000 0.995 216 T CA -0.395 61.677 62.100 -0.047 0.000 0.970 216 T CB 1.828 70.644 68.868 -0.086 0.000 0.976 216 T HN 0.350 nan 8.240 nan 0.000 0.441 217 V N 3.823 123.727 119.914 -0.016 0.000 2.532 217 V HA 0.639 4.759 4.120 0.000 0.000 0.295 217 V C -0.142 175.947 176.094 -0.008 0.000 1.041 217 V CA -0.602 61.694 62.300 -0.008 0.000 0.926 217 V CB 1.722 33.546 31.823 0.001 0.000 0.992 217 V HN 0.729 nan 8.190 nan 0.000 0.457 218 V N 3.479 123.387 119.914 -0.010 0.000 2.769 218 V HA 0.758 4.878 4.120 0.000 0.000 0.312 218 V C -0.650 175.440 176.094 -0.007 0.000 1.061 218 V CA -0.672 61.622 62.300 -0.011 0.000 0.931 218 V CB 1.912 33.717 31.823 -0.030 0.000 1.010 218 V HN 1.071 nan 8.190 nan 0.000 0.433 219 D N 0.975 121.372 120.400 -0.004 0.000 2.798 219 D HA 0.289 4.929 4.640 0.000 0.000 0.308 219 D C 0.870 177.120 176.300 -0.083 0.000 1.187 219 D CA -0.832 53.151 54.000 -0.028 0.000 1.033 219 D CB 0.946 41.743 40.800 -0.005 0.000 1.445 219 D HN 0.324 nan 8.370 nan 0.000 0.550 220 K N -1.152 119.135 120.400 -0.187 0.000 2.207 220 K HA -0.207 4.113 4.320 0.000 0.000 0.208 220 K C 0.505 176.787 176.600 -0.529 0.000 1.046 220 K CA 1.700 57.740 56.287 -0.411 0.000 0.929 220 K CB -0.271 31.848 32.500 -0.635 0.000 0.720 220 K HN 0.409 nan 8.250 nan 0.000 0.463 221 F N -0.930 119.023 119.950 0.004 0.000 2.706 221 F HA 0.320 4.847 4.527 0.000 0.000 0.308 221 F C 0.974 176.770 175.800 -0.006 0.000 1.095 221 F CA 0.411 58.412 58.000 0.002 0.000 1.244 221 F CB 1.424 40.425 39.000 0.002 0.000 1.063 221 F HN 0.215 nan 8.300 nan 0.000 0.582 222 G N 0.292 109.159 108.800 0.113 0.000 2.331 222 G HA2 0.008 3.968 3.960 0.000 0.000 0.402 222 G HA3 0.008 3.968 3.960 0.000 0.000 0.402 222 G C -1.018 173.905 174.900 0.039 0.000 1.275 222 G CA -1.314 43.820 45.100 0.057 0.000 1.003 222 G HN -0.164 nan 8.290 nan 0.000 0.500 223 I N 0.940 121.516 120.570 0.010 0.000 2.826 223 I HA 0.071 4.242 4.170 0.000 0.000 0.295 223 I C 1.358 177.487 176.117 0.020 0.000 1.213 223 I CA 0.031 61.331 61.300 -0.000 0.000 1.436 223 I CB -0.374 37.616 38.000 -0.016 0.000 1.348 223 I HN 0.373 nan 8.210 nan 0.000 0.570 224 I N 6.233 126.813 120.570 0.017 0.000 2.379 224 I HA 0.055 4.226 4.170 0.000 0.000 0.290 224 I C 0.583 176.710 176.117 0.017 0.000 1.063 224 I CA 0.001 61.316 61.300 0.024 0.000 1.351 224 I CB 0.146 38.158 38.000 0.021 0.000 1.410 224 I HN 0.507 nan 8.210 nan 0.000 0.505 225 N N 6.391 125.103 118.700 0.020 0.000 2.446 225 N HA 0.056 4.796 4.740 0.000 0.000 0.265 225 N C 0.783 176.303 175.510 0.016 0.000 0.975 225 N CA -0.269 52.792 53.050 0.019 0.000 0.928 225 N CB 1.411 39.909 38.487 0.018 0.000 1.160 225 N HN 0.582 nan 8.380 nan 0.000 0.495 226 E N 2.442 122.652 120.200 0.017 0.000 2.187 226 E HA -0.242 4.108 4.350 0.000 0.000 0.199 226 E C 0.205 176.811 176.600 0.009 0.000 1.004 226 E CA 1.507 57.915 56.400 0.013 0.000 0.813 226 E CB 0.325 30.034 29.700 0.016 0.000 0.736 226 E HN 0.689 nan 8.360 nan 0.000 0.468 227 Q N -0.875 118.931 119.800 0.011 0.000 2.403 227 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 227 Q C 1.075 177.076 176.000 0.002 0.000 0.932 227 Q CA 0.335 56.142 55.803 0.006 0.000 0.945 227 Q CB 0.498 29.240 28.738 0.007 0.000 1.045 227 Q HN 0.345 nan 8.270 nan 0.000 0.511 228 E N 0.741 120.943 120.200 0.003 0.000 2.354 228 E HA 0.177 4.527 4.350 0.000 0.000 0.203 228 E C 0.264 176.861 176.600 -0.005 0.000 0.841 228 E CA 0.023 56.422 56.400 -0.003 0.000 1.046 228 E CB 0.390 30.089 29.700 -0.001 0.000 1.040 228 E HN 0.191 nan 8.360 nan 0.000 0.504 229 A N 1.513 124.335 122.820 0.003 0.000 2.547 229 A HA 0.437 4.757 4.320 0.000 0.000 0.233 229 A C 0.025 177.609 177.584 -0.000 0.000 1.067 229 A CA 0.754 52.794 52.037 0.006 0.000 0.763 229 A CB 0.119 19.126 19.000 0.012 0.000 1.007 229 A HN 0.224 nan 8.150 nan 0.000 0.506 230 A N 0.252 123.073 122.820 0.000 0.000 2.517 230 A HA 0.770 5.090 4.320 0.000 0.000 0.297 230 A C -0.328 177.258 177.584 0.002 0.000 1.050 230 A CA 0.431 52.467 52.037 -0.003 0.000 0.694 230 A CB 0.774 19.769 19.000 -0.009 0.000 1.277 230 A HN 2.094 nan 8.150 nan 0.000 0.400 231 Q N 0.345 120.145 119.800 0.000 0.000 2.495 231 Q HA 0.793 5.133 4.340 0.000 0.000 0.283 231 Q C -0.899 175.101 176.000 0.001 0.000 1.097 231 Q CA -0.500 55.304 55.803 0.002 0.000 0.836 231 Q CB 1.210 29.945 28.738 -0.004 0.000 1.426 231 Q HN 1.660 nan 8.270 nan 0.000 0.459 232 L N 0.440 121.665 121.223 0.003 0.000 3.029 232 L HA 0.694 5.034 4.340 0.000 0.000 0.231 232 L C 0.539 177.409 176.870 0.000 0.000 1.327 232 L CA 1.055 55.897 54.840 0.004 0.000 1.166 232 L CB -0.213 41.853 42.059 0.011 0.000 1.532 232 L HN 1.130 nan 8.230 nan 0.000 0.473 233 A N -0.979 121.839 122.820 -0.004 0.000 2.557 233 A HA 0.423 4.743 4.320 0.000 0.000 0.183 233 A C -0.095 177.483 177.584 -0.010 0.000 1.851 233 A CA 0.569 52.601 52.037 -0.008 0.000 1.521 233 A CB -1.682 17.311 19.000 -0.012 0.000 1.343 233 A HN 0.704 nan 8.150 nan 0.000 0.335 239 I N 0.775 121.326 120.570 -0.032 0.000 2.696 239 I HA 0.538 4.708 4.170 0.000 0.000 0.284 239 I C 1.865 177.966 176.117 -0.025 0.000 1.129 239 I CA -0.135 61.143 61.300 -0.036 0.000 1.410 239 I CB 1.123 39.105 38.000 -0.029 0.000 1.399 239 I HN 0.060 nan 8.210 nan 0.000 0.579 240 A N 5.613 128.417 122.820 -0.027 0.000 1.948 240 A HA -0.193 4.128 4.320 0.000 0.000 0.220 240 A C 2.219 179.800 177.584 -0.005 0.000 1.177 240 A CA 1.674 53.701 52.037 -0.016 0.000 0.636 240 A CB -0.611 18.381 19.000 -0.013 0.000 0.815 240 A HN 0.893 nan 8.150 nan 0.000 0.449 241 K N -0.032 120.366 120.400 -0.003 0.000 2.044 241 K HA -0.145 4.175 4.320 0.000 0.000 0.210 241 K C 1.646 178.250 176.600 0.006 0.000 1.049 241 K CA 1.735 58.024 56.287 0.003 0.000 0.927 241 K CB -1.607 30.895 32.500 0.003 0.000 0.713 241 K HN 0.385 nan 8.250 nan 0.000 0.443 242 V N 2.106 122.022 119.914 0.002 0.000 3.510 242 V HA -0.065 4.056 4.120 0.000 0.000 0.270 242 V C 1.746 177.845 176.094 0.008 0.000 1.201 242 V CA 1.711 64.014 62.300 0.005 0.000 1.166 242 V CB -1.198 30.626 31.823 0.001 0.000 0.825 242 V HN 0.562 nan 8.190 nan 0.000 0.484 243 T N -3.802 110.756 114.554 0.007 0.000 3.040 243 T HA 0.292 4.642 4.350 0.000 0.000 0.266 243 T C 0.528 175.236 174.700 0.013 0.000 1.005 243 T CA -0.296 61.810 62.100 0.010 0.000 0.906 243 T CB 0.302 69.172 68.868 0.003 0.000 1.082 243 T HN 0.395 nan 8.240 nan 0.000 0.531 244 N N 1.282 119.990 118.700 0.013 0.000 2.761 244 N HA 0.498 5.238 4.740 0.000 0.000 0.283 244 N C -0.477 175.045 175.510 0.019 0.000 1.377 244 N CA -0.885 52.172 53.050 0.011 0.000 0.791 244 N CB 1.094 39.582 38.487 0.002 0.000 1.540 244 N HN -0.021 nan 8.380 nan 0.000 0.539 245 R N 0.767 121.270 120.500 0.005 0.000 3.266 245 R HA -0.194 4.146 4.340 0.000 0.000 0.245 245 R C 0.161 176.511 176.300 0.084 0.000 0.941 245 R CA 0.435 56.544 56.100 0.015 0.000 0.638 245 R CB -1.653 28.653 30.300 0.010 0.000 1.019 245 R HN 0.606 nan 8.270 nan 0.000 0.462 246 E N -0.726 119.547 120.200 0.122 0.000 2.331 246 E HA -0.102 4.249 4.350 0.000 0.000 0.199 246 E C 0.862 177.610 176.600 0.246 0.000 1.008 246 E CA 1.186 57.682 56.400 0.161 0.000 0.843 246 E CB -0.180 29.610 29.700 0.150 0.000 0.761 246 E HN 0.540 nan 8.360 nan 0.000 0.507 247 F N 1.010 120.954 119.950 -0.010 0.000 2.451 247 F HA -0.051 4.477 4.527 0.000 0.000 0.299 247 F C 1.013 176.806 175.800 -0.011 0.000 1.101 247 F CA 0.748 58.740 58.000 -0.012 0.000 1.436 247 F CB 0.113 39.105 39.000 -0.015 0.000 1.074 247 F HN -0.130 nan 8.300 nan 0.000 0.553 248 K N -0.640 119.866 120.400 0.176 0.000 3.209 248 K HA -0.193 4.127 4.320 0.000 0.000 0.289 248 K C -0.038 176.613 176.600 0.086 0.000 1.191 248 K CA 0.610 56.951 56.287 0.091 0.000 0.851 248 K CB -2.672 29.860 32.500 0.054 0.000 1.242 248 K HN 0.190 nan 8.250 nan 0.000 0.480 249 S N 0.994 116.765 115.700 0.118 0.000 2.411 249 S HA 0.414 4.884 4.470 0.000 0.000 0.304 249 S C 0.743 175.363 174.600 0.034 0.000 1.098 249 S CA -0.027 58.223 58.200 0.083 0.000 1.068 249 S CB 1.309 64.577 63.200 0.114 0.000 1.032 249 S HN 0.407 nan 8.310 nan 0.000 0.511 250 G N 2.726 111.541 108.800 0.024 0.000 2.368 250 G HA2 0.624 4.584 3.960 0.000 0.000 0.320 250 G HA3 0.624 4.584 3.960 0.000 0.000 0.320 250 G C -0.190 174.712 174.900 0.003 0.000 1.158 250 G CA -0.412 44.695 45.100 0.011 0.000 0.912 250 G HN 0.604 nan 8.290 nan 0.000 0.456 251 T N 1.312 115.861 114.554 -0.008 0.000 2.637 251 T HA 0.354 4.704 4.350 0.000 0.000 0.266 251 T C -0.017 174.669 174.700 -0.023 0.000 1.251 251 T CA -0.717 61.374 62.100 -0.015 0.000 1.131 251 T CB 0.085 68.937 68.868 -0.027 0.000 1.841 251 T HN 0.323 nan 8.240 nan 0.000 0.437 252 L N 1.681 122.874 121.223 -0.049 0.000 2.469 252 L HA 0.402 4.742 4.340 0.000 0.000 0.253 252 L C 1.730 178.526 176.870 -0.122 0.000 1.143 252 L CA -0.338 54.461 54.840 -0.068 0.000 0.804 252 L CB 0.737 42.749 42.059 -0.079 0.000 1.214 252 L HN 0.735 nan 8.230 nan 0.000 0.476 253 E N 0.250 120.364 120.200 -0.143 0.000 2.347 253 E HA -0.189 4.161 4.350 0.000 0.000 0.196 253 E C 0.634 176.993 176.600 -0.400 0.000 1.008 253 E CA 0.938 57.221 56.400 -0.195 0.000 0.852 253 E CB 0.357 29.978 29.700 -0.132 0.000 0.783 253 E HN 0.680 nan 8.360 nan 0.000 0.505 254 D N 0.141 120.238 120.400 -0.506 0.000 2.202 254 D HA 0.048 4.689 4.640 0.000 0.000 0.214 254 D C 0.674 176.685 176.300 -0.483 0.000 0.967 254 D CA 1.153 54.648 54.000 -0.841 0.000 0.871 254 D CB -0.128 40.188 40.800 -0.808 0.000 1.020 254 D HN 0.084 nan 8.370 nan 0.000 0.474 255 A N 0.987 123.638 122.820 -0.282 0.000 3.004 255 A HA 0.288 4.608 4.320 0.000 0.000 0.252 255 A C 0.933 178.427 177.584 -0.151 0.000 1.802 255 A CA 0.265 52.199 52.037 -0.172 0.000 1.424 255 A CB -0.941 17.998 19.000 -0.102 0.000 1.005 255 A HN 0.469 nan 8.150 nan 0.000 0.631 256 L N -2.890 118.221 121.223 -0.188 0.000 4.127 256 L HA 0.212 4.552 4.340 0.000 0.000 0.417 256 L C 0.425 177.203 176.870 -0.154 0.000 0.966 256 L CA 0.813 55.561 54.840 -0.153 0.000 1.651 256 L CB -0.890 41.084 42.059 -0.141 0.000 2.127 256 L HN 0.360 nan 8.230 nan 0.000 0.623 257 E N 1.997 122.086 120.200 -0.185 0.000 2.403 257 E HA 0.196 4.546 4.350 0.000 0.000 0.187 257 E C 0.890 177.433 176.600 -0.094 0.000 1.073 257 E CA 0.358 56.680 56.400 -0.129 0.000 0.888 257 E CB 0.214 29.832 29.700 -0.136 0.000 1.035 257 E HN 0.543 nan 8.360 nan 0.000 0.471 258 G N 1.204 109.942 108.800 -0.103 0.000 2.272 258 G HA2 0.159 4.119 3.960 0.000 0.000 0.274 258 G HA3 0.159 4.119 3.960 0.000 0.000 0.274 258 G C 0.848 175.715 174.900 -0.055 0.000 1.136 258 G CA 0.242 45.301 45.100 -0.068 0.000 1.098 258 G HN 0.225 nan 8.290 nan 0.000 0.425 259 A N 0.975 123.774 122.820 -0.035 0.000 2.798 259 A HA 0.007 4.327 4.320 0.000 0.000 0.282 259 A C 0.944 178.498 177.584 -0.050 0.000 1.464 259 A CA 1.562 53.579 52.037 -0.033 0.000 0.844 259 A CB -2.169 16.814 19.000 -0.028 0.000 1.006 259 A HN 1.892 nan 8.150 nan 0.000 0.577 260 D N -1.007 119.364 120.400 -0.048 0.000 2.304 260 D HA 0.581 5.221 4.640 0.000 0.000 0.250 260 D C 0.702 176.987 176.300 -0.026 0.000 1.107 260 D CA 0.315 54.283 54.000 -0.053 0.000 0.885 260 D CB 0.269 41.044 40.800 -0.041 0.000 1.192 260 D HN 0.561 nan 8.370 nan 0.000 0.436 261 I N -0.521 120.007 120.570 -0.071 0.000 3.228 261 I HA 0.190 4.360 4.170 0.000 0.000 0.279 261 I C 0.245 176.492 176.117 0.217 0.000 1.221 261 I CA 0.300 61.558 61.300 -0.071 0.000 1.458 261 I CB -0.008 37.797 38.000 -0.326 0.000 1.105 261 I HN 0.474 nan 8.210 nan 0.000 0.445 262 F N 1.216 121.162 119.950 -0.007 0.000 2.556 262 F HA 0.566 5.093 4.527 0.000 0.000 0.314 262 F C -0.552 175.256 175.800 0.013 0.000 1.106 262 F CA -1.169 56.838 58.000 0.012 0.000 0.911 262 F CB 2.717 41.747 39.000 0.050 0.000 1.190 262 F HN -0.303 nan 8.300 nan 0.000 0.448 263 I N 2.272 122.948 120.570 0.176 0.000 2.533 263 I HA 0.689 4.859 4.170 0.000 0.000 0.290 263 I C -1.069 175.110 176.117 0.103 0.000 1.056 263 I CA -0.328 61.035 61.300 0.105 0.000 1.057 263 I CB 1.906 39.947 38.000 0.068 0.000 1.240 263 I HN 0.639 nan 8.210 nan 0.000 0.423 264 G N 7.082 115.945 108.800 0.104 0.000 2.557 264 G HA2 0.615 4.575 3.960 0.000 0.000 0.310 264 G HA3 0.615 4.575 3.960 0.000 0.000 0.310 264 G C -1.459 173.475 174.900 0.057 0.000 1.328 264 G CA -0.360 44.805 45.100 0.108 0.000 0.945 264 G HN 0.426 nan 8.290 nan 0.000 0.494 265 V N 1.846 121.788 119.914 0.047 0.000 2.628 265 V HA 0.462 4.582 4.120 0.000 0.000 0.306 265 V C 0.526 176.620 176.094 0.000 0.000 1.045 265 V CA -0.456 61.856 62.300 0.020 0.000 0.905 265 V CB 1.681 33.514 31.823 0.018 0.000 0.997 265 V HN 0.743 nan 8.190 nan 0.000 0.436 266 S N 2.321 118.015 115.700 -0.010 0.000 2.527 266 S HA 0.320 4.790 4.470 0.000 0.000 0.225 266 S C 1.033 175.613 174.600 -0.033 0.000 1.046 266 S CA 0.726 58.911 58.200 -0.024 0.000 0.929 266 S CB 0.481 63.667 63.200 -0.024 0.000 0.851 266 S HN 1.004 nan 8.310 nan 0.000 0.565 267 A N 1.524 124.325 122.820 -0.031 0.000 2.843 267 A HA 0.463 4.783 4.320 0.000 0.000 0.248 267 A C -1.847 175.717 177.584 -0.035 0.000 0.904 267 A CA -0.656 51.359 52.037 -0.037 0.000 1.091 267 A CB 0.224 19.200 19.000 -0.040 0.000 1.208 267 A HN 0.430 nan 8.150 nan 0.000 0.476 268 P HA 0.561 nan 4.420 nan 0.000 0.180 268 P C 0.842 178.122 177.300 -0.034 0.000 1.029 268 P CA 1.397 64.482 63.100 -0.026 0.000 0.788 268 P CB 0.557 32.252 31.700 -0.008 0.000 0.908 269 G N -0.713 108.067 108.800 -0.033 0.000 3.288 269 G HA2 -0.078 3.882 3.960 0.000 0.000 0.219 269 G HA3 -0.078 3.882 3.960 0.000 0.000 0.219 269 G C 0.382 175.257 174.900 -0.043 0.000 0.944 269 G CA 0.259 45.327 45.100 -0.053 0.000 0.854 269 G HN 0.437 nan 8.290 nan 0.000 0.632 270 V N 0.921 120.828 119.914 -0.012 0.000 2.282 270 V HA 0.443 4.563 4.120 0.000 0.000 0.185 270 V C 1.543 177.606 176.094 -0.051 0.000 0.976 270 V CA 1.113 63.413 62.300 -0.001 0.000 1.175 270 V CB -0.029 31.855 31.823 0.102 0.000 0.723 270 V HN 1.166 nan 8.190 nan 0.000 0.462 271 L N 1.305 122.575 121.223 0.078 0.000 3.443 271 L HA -0.167 4.173 4.340 0.000 0.000 0.564 271 L C -0.404 176.269 176.870 -0.329 0.000 1.010 271 L CA 0.662 55.550 54.840 0.080 0.000 1.131 271 L CB -1.169 40.965 42.059 0.125 0.000 1.030 271 L HN 0.701 nan 8.230 nan 0.000 0.641 272 K N 3.671 123.428 120.400 -1.073 0.000 2.218 272 K HA 0.445 4.766 4.320 0.000 0.000 0.276 272 K C 1.248 177.514 176.600 -0.556 0.000 1.022 272 K CA 0.563 56.278 56.287 -0.953 0.000 0.946 272 K CB 1.282 32.929 32.500 -1.423 0.000 1.000 272 K HN 0.545 nan 8.250 nan 0.000 0.468 273 A N 3.198 125.833 122.820 -0.309 0.000 2.032 273 A HA -0.219 4.101 4.320 0.000 0.000 0.221 273 A C 1.405 178.928 177.584 -0.102 0.000 1.165 273 A CA 1.861 53.810 52.037 -0.147 0.000 0.645 273 A CB -0.449 18.488 19.000 -0.104 0.000 0.807 273 A HN 0.852 nan 8.150 nan 0.000 0.453 274 E N -1.076 119.020 120.200 -0.174 0.000 2.268 274 E HA -0.159 4.191 4.350 0.000 0.000 0.195 274 E C 1.549 178.229 176.600 0.134 0.000 0.995 274 E CA 1.045 57.420 56.400 -0.042 0.000 0.836 274 E CB -0.160 29.508 29.700 -0.053 0.000 0.763 274 E HN 0.862 nan 8.360 nan 0.000 0.491 275 W N 0.689 121.989 121.300 -0.000 0.000 2.436 275 W HA 0.017 4.677 4.660 0.000 0.000 0.284 275 W C 1.697 178.215 176.519 -0.001 0.000 1.225 275 W CA 0.030 57.374 57.345 -0.001 0.000 1.271 275 W CB -0.758 28.700 29.460 -0.004 0.000 1.114 275 W HN 0.061 nan 8.180 nan 0.000 0.559 276 I N 0.708 121.405 120.570 0.211 0.000 2.074 276 I HA -0.378 3.792 4.170 0.000 0.000 0.238 276 I C 2.212 178.388 176.117 0.097 0.000 1.037 276 I CA 1.991 63.366 61.300 0.125 0.000 1.301 276 I CB -1.885 36.160 38.000 0.075 0.000 1.016 276 I HN -0.107 nan 8.210 nan 0.000 0.400 277 S N 0.532 116.282 115.700 0.084 0.000 2.420 277 S HA -0.223 4.248 4.470 0.000 0.000 0.237 277 S C 2.206 176.842 174.600 0.059 0.000 1.023 277 S CA 2.015 60.252 58.200 0.062 0.000 0.991 277 S CB -0.551 62.681 63.200 0.054 0.000 0.792 277 S HN 0.659 nan 8.310 nan 0.000 0.488 278 K N 0.514 120.962 120.400 0.079 0.000 2.439 278 K HA 0.230 4.550 4.320 0.000 0.000 0.197 278 K C 0.999 177.614 176.600 0.026 0.000 1.041 278 K CA 0.724 57.043 56.287 0.053 0.000 0.970 278 K CB -0.503 32.034 32.500 0.062 0.000 0.773 278 K HN 0.418 nan 8.250 nan 0.000 0.479 279 M N -0.307 119.316 119.600 0.039 0.000 1.917 279 M HA 0.466 4.946 4.480 0.000 0.000 0.208 279 M C 1.073 177.378 176.300 0.009 0.000 1.215 279 M CA -0.268 55.044 55.300 0.020 0.000 0.944 279 M CB 0.857 33.483 32.600 0.043 0.000 1.225 279 M HN 0.293 nan 8.290 nan 0.000 0.519 280 A N -0.064 122.755 122.820 -0.002 0.000 2.310 280 A HA 0.501 4.822 4.320 0.000 0.000 0.260 280 A C 1.116 178.694 177.584 -0.009 0.000 1.112 280 A CA 0.233 52.259 52.037 -0.018 0.000 0.804 280 A CB -0.390 18.582 19.000 -0.045 0.000 1.081 280 A HN 0.902 nan 8.150 nan 0.000 0.499 281 A N 0.133 122.937 122.820 -0.026 0.000 1.892 281 A HA 0.167 4.488 4.320 0.000 0.000 0.218 281 A C 1.740 179.306 177.584 -0.030 0.000 1.188 281 A CA 2.472 54.492 52.037 -0.027 0.000 0.631 281 A CB -0.621 18.351 19.000 -0.048 0.000 0.822 281 A HN 1.818 nan 8.150 nan 0.000 0.447 282 R N 0.621 121.080 120.500 -0.068 0.000 2.587 282 R HA 0.533 4.873 4.340 0.000 0.000 0.283 282 R C -2.981 173.346 176.300 0.046 0.000 1.472 282 R CA -1.483 54.567 56.100 -0.083 0.000 1.578 282 R CB -0.654 29.384 30.300 -0.437 0.000 1.130 282 R HN 0.562 nan 8.270 nan 0.000 0.602 283 P HA 0.367 nan 4.420 nan 0.000 0.277 283 P C -0.176 177.211 177.300 0.146 0.000 1.240 283 P CA -0.190 62.989 63.100 0.133 0.000 0.798 283 P CB 1.867 33.619 31.700 0.087 0.000 0.979 284 V N 1.214 121.203 119.914 0.124 0.000 2.540 284 V HA 0.566 4.687 4.120 0.000 0.000 0.302 284 V C -0.680 175.229 176.094 -0.309 0.000 1.035 284 V CA -0.799 61.410 62.300 -0.151 0.000 0.873 284 V CB 1.650 33.267 31.823 -0.343 0.000 0.992 284 V HN 0.250 nan 8.190 nan 0.000 0.428 285 I N 5.619 125.939 120.570 -0.416 0.000 2.382 285 I HA 0.471 4.641 4.170 0.000 0.000 0.286 285 I C -0.866 174.970 176.117 -0.467 0.000 1.002 285 I CA -0.340 60.764 61.300 -0.325 0.000 1.135 285 I CB 1.129 39.033 38.000 -0.160 0.000 1.288 285 I HN 0.637 nan 8.210 nan 0.000 0.448 286 F N 4.778 124.671 119.950 -0.095 0.000 2.308 286 F HA 0.531 5.058 4.527 0.000 0.000 0.370 286 F C 0.698 176.441 175.800 -0.095 0.000 1.100 286 F CA -0.735 57.200 58.000 -0.109 0.000 1.108 286 F CB 1.529 40.451 39.000 -0.131 0.000 1.293 286 F HN 0.556 nan 8.300 nan 0.000 0.478 287 A N 5.303 128.145 122.820 0.036 0.000 2.478 287 A HA 0.405 4.726 4.320 0.000 0.000 0.327 287 A C 0.844 178.403 177.584 -0.041 0.000 1.431 287 A CA -0.499 51.517 52.037 -0.035 0.000 1.014 287 A CB 0.183 19.110 19.000 -0.122 0.000 1.143 287 A HN 0.708 nan 8.150 nan 0.000 0.532 288 M N 1.343 120.931 119.600 -0.021 0.000 2.556 288 M HA 0.120 4.600 4.480 0.000 0.000 0.245 288 M C 1.206 177.474 176.300 -0.054 0.000 1.128 288 M CA 0.198 55.477 55.300 -0.035 0.000 1.069 288 M CB -1.417 31.163 32.600 -0.033 0.000 1.469 288 M HN 0.712 nan 8.290 nan 0.000 0.494 289 A N 2.816 125.597 122.820 -0.066 0.000 2.425 289 A HA 0.402 4.723 4.320 0.000 0.000 0.242 289 A C 0.317 177.854 177.584 -0.079 0.000 1.077 289 A CA -0.094 51.902 52.037 -0.068 0.000 0.781 289 A CB -0.127 18.831 19.000 -0.070 0.000 1.020 289 A HN 0.653 nan 8.150 nan 0.000 0.494 290 N N -0.132 118.533 118.700 -0.059 0.000 2.859 290 N HA 0.507 5.247 4.740 0.000 0.000 0.250 290 N C -1.790 173.702 175.510 -0.030 0.000 1.341 290 N CA -0.741 52.280 53.050 -0.048 0.000 0.881 290 N CB 0.815 39.283 38.487 -0.033 0.000 1.516 290 N HN 0.223 nan 8.380 nan 0.000 0.503 291 P HA 0.054 nan 4.420 nan 0.000 0.220 291 P C -0.256 177.030 177.300 -0.023 0.000 1.148 291 P CA 0.941 64.041 63.100 -0.000 0.000 0.803 291 P CB 0.377 32.092 31.700 0.025 0.000 0.782 292 I N 3.527 124.069 120.570 -0.046 0.000 2.297 292 I HA 0.206 4.376 4.170 0.000 0.000 0.291 292 I C -1.937 174.063 176.117 -0.195 0.000 1.033 292 I CA -2.582 58.655 61.300 -0.104 0.000 1.253 292 I CB 1.283 39.262 38.000 -0.035 0.000 1.396 292 I HN -0.060 nan 8.210 nan 0.000 0.476 293 P HA 0.038 nan 4.420 nan 0.000 0.274 293 P C 0.139 177.278 177.300 -0.269 0.000 1.260 293 P CA -0.125 62.778 63.100 -0.327 0.000 0.793 293 P CB 0.722 32.138 31.700 -0.474 0.000 1.048 294 E N 0.351 120.444 120.200 -0.179 0.000 2.204 294 E HA -0.014 4.336 4.350 0.000 0.000 0.194 294 E C 1.000 177.519 176.600 -0.135 0.000 0.989 294 E CA 0.964 57.297 56.400 -0.111 0.000 0.824 294 E CB -0.057 29.614 29.700 -0.049 0.000 0.756 294 E HN 0.482 nan 8.360 nan 0.000 0.477 295 I N -0.586 119.861 120.570 -0.205 0.000 2.741 295 I HA 0.154 4.324 4.170 0.000 0.000 0.288 295 I C -1.413 174.544 176.117 -0.268 0.000 1.482 295 I CA -0.867 60.327 61.300 -0.177 0.000 1.050 295 I CB 1.255 39.196 38.000 -0.099 0.000 1.388 295 I HN -0.245 nan 8.210 nan 0.000 0.428 296 Y N 7.861 128.058 120.300 -0.173 0.000 2.497 296 Y HA 0.161 4.711 4.550 0.000 0.000 0.334 296 Y C -1.616 174.096 175.900 -0.313 0.000 1.199 296 Y CA -0.630 57.297 58.100 -0.289 0.000 1.425 296 Y CB 0.235 38.578 38.460 -0.195 0.000 1.291 296 Y HN 0.464 nan 8.280 nan 0.000 0.562 297 P HA -0.207 nan 4.420 nan 0.000 0.216 297 P C 0.842 178.110 177.300 -0.052 0.000 1.153 297 P CA 1.884 64.836 63.100 -0.247 0.000 0.858 297 P CB 0.300 31.777 31.700 -0.371 0.000 0.789 298 D N -0.066 120.358 120.400 0.039 0.000 2.286 298 D HA -0.219 4.421 4.640 0.000 0.000 0.197 298 D C 1.837 178.161 176.300 0.040 0.000 1.015 298 D CA 1.518 55.576 54.000 0.098 0.000 0.871 298 D CB -0.948 39.932 40.800 0.132 0.000 1.044 298 D HN 0.180 nan 8.370 nan 0.000 0.459 299 E N 0.669 120.888 120.200 0.031 0.000 2.097 299 E HA -0.141 4.210 4.350 0.000 0.000 0.196 299 E C 2.000 178.596 176.600 -0.005 0.000 1.000 299 E CA 1.338 57.742 56.400 0.008 0.000 0.804 299 E CB -0.573 29.130 29.700 0.004 0.000 0.740 299 E HN 0.338 nan 8.360 nan 0.000 0.454 300 A N 0.646 123.455 122.820 -0.018 0.000 1.873 300 A HA -0.227 4.094 4.320 0.000 0.000 0.218 300 A C 2.273 179.849 177.584 -0.013 0.000 1.193 300 A CA 1.737 53.757 52.037 -0.027 0.000 0.629 300 A CB -0.895 18.070 19.000 -0.059 0.000 0.826 300 A HN 0.240 nan 8.150 nan 0.000 0.447 301 L N -0.709 120.507 121.223 -0.011 0.000 2.046 301 L HA -0.185 4.155 4.340 0.000 0.000 0.208 301 L C 2.740 179.615 176.870 0.008 0.000 1.077 301 L CA 1.316 56.155 54.840 -0.003 0.000 0.747 301 L CB -0.705 41.355 42.059 0.001 0.000 0.896 301 L HN 0.393 nan 8.230 nan 0.000 0.432 302 E N 0.774 120.980 120.200 0.010 0.000 2.021 302 E HA -0.264 4.086 4.350 0.000 0.000 0.200 302 E C 2.224 178.831 176.600 0.011 0.000 1.015 302 E CA 1.581 57.987 56.400 0.010 0.000 0.824 302 E CB -0.500 29.204 29.700 0.007 0.000 0.762 302 E HN 0.450 nan 8.360 nan 0.000 0.454 303 A N 0.525 123.349 122.820 0.007 0.000 2.298 303 A HA -0.017 4.303 4.320 0.000 0.000 0.215 303 A C 1.405 179.004 177.584 0.024 0.000 1.193 303 A CA 1.485 53.528 52.037 0.011 0.000 0.697 303 A CB -0.814 18.188 19.000 0.002 0.000 0.774 303 A HN 0.414 nan 8.150 nan 0.000 0.492 304 G N -2.379 106.438 108.800 0.028 0.000 2.520 304 G HA2 0.276 4.236 3.960 0.000 0.000 0.264 304 G HA3 0.276 4.236 3.960 0.000 0.000 0.264 304 G C -0.106 174.829 174.900 0.057 0.000 1.140 304 G CA 0.103 45.229 45.100 0.044 0.000 1.012 304 G HN 1.711 nan 8.290 nan 0.000 0.511 305 A N 0.087 122.937 122.820 0.050 0.000 2.318 305 A HA 0.752 5.073 4.320 0.000 0.000 0.317 305 A C 0.585 178.219 177.584 0.083 0.000 1.159 305 A CA -0.073 51.999 52.037 0.058 0.000 0.799 305 A CB 1.027 20.033 19.000 0.010 0.000 1.194 305 A HN 1.033 nan 8.150 nan 0.000 0.479 306 Y N 3.133 123.427 120.300 -0.011 0.000 2.097 306 Y HA -0.006 4.544 4.550 0.000 0.000 0.282 306 Y C 0.422 176.305 175.900 -0.027 0.000 1.152 306 Y CA 1.998 60.095 58.100 -0.005 0.000 1.136 306 Y CB 0.036 38.506 38.460 0.018 0.000 0.975 306 Y HN 0.543 nan 8.280 nan 0.000 0.498 307 I N -0.348 120.192 120.570 -0.051 0.000 2.686 307 I HA 0.416 4.587 4.170 0.000 0.000 0.295 307 I C -1.482 174.495 176.117 -0.234 0.000 1.114 307 I CA -1.025 60.169 61.300 -0.177 0.000 1.038 307 I CB 2.574 40.484 38.000 -0.149 0.000 1.238 307 I HN -0.443 nan 8.210 nan 0.000 0.420 308 V N 2.936 122.723 119.914 -0.212 0.000 2.808 308 V HA 0.877 4.998 4.120 0.000 0.000 0.308 308 V C -0.182 175.831 176.094 -0.135 0.000 1.099 308 V CA -0.380 61.784 62.300 -0.226 0.000 0.920 308 V CB 2.146 33.882 31.823 -0.146 0.000 1.014 308 V HN 0.954 nan 8.190 nan 0.000 0.425 309 G N 1.608 110.350 108.800 -0.095 0.000 2.706 309 G HA2 0.788 4.748 3.960 0.000 0.000 0.297 309 G HA3 0.788 4.748 3.960 0.000 0.000 0.297 309 G C -0.643 174.332 174.900 0.125 0.000 1.403 309 G CA 0.184 45.358 45.100 0.124 0.000 0.954 309 G HN 0.913 nan 8.290 nan 0.000 0.500 310 T N -2.121 112.472 114.554 0.066 0.000 2.591 310 T HA 0.678 5.028 4.350 0.000 0.000 0.274 310 T C 0.699 175.409 174.700 0.016 0.000 0.945 310 T CA 0.052 62.157 62.100 0.008 0.000 1.087 310 T CB 1.582 70.394 68.868 -0.094 0.000 1.416 310 T HN 1.271 nan 8.240 nan 0.000 0.514 311 G N 0.450 109.244 108.800 -0.010 0.000 4.291 311 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 311 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 311 G C -0.174 174.740 174.900 0.023 0.000 1.264 311 G CA -0.635 44.463 45.100 -0.003 0.000 1.039 311 G HN 0.581 nan 8.290 nan 0.000 0.578 312 R N 0.237 120.775 120.500 0.062 0.000 2.513 312 R HA 0.291 4.631 4.340 0.000 0.000 0.301 312 R C 0.946 177.334 176.300 0.147 0.000 0.968 312 R CA -0.368 55.809 56.100 0.128 0.000 0.872 312 R CB 1.763 32.200 30.300 0.229 0.000 1.177 312 R HN 0.199 nan 8.270 nan 0.000 0.444 313 S N 0.209 115.974 115.700 0.107 0.000 2.561 313 S HA -0.117 4.353 4.470 0.000 0.000 0.225 313 S C 1.185 175.831 174.600 0.076 0.000 0.977 313 S CA 0.750 58.997 58.200 0.079 0.000 0.926 313 S CB 0.057 63.288 63.200 0.050 0.000 0.769 313 S HN 0.592 nan 8.310 nan 0.000 0.533 314 D N 0.657 121.133 120.400 0.126 0.000 2.144 314 D HA 0.080 4.720 4.640 0.000 0.000 0.200 314 D C -0.042 176.166 176.300 -0.153 0.000 0.978 314 D CA 0.805 54.814 54.000 0.016 0.000 0.833 314 D CB 0.011 40.905 40.800 0.156 0.000 0.961 314 D HN 0.412 nan 8.370 nan 0.000 0.470 315 F N -0.194 119.777 119.950 0.036 0.000 2.661 315 F HA 0.476 5.003 4.527 0.000 0.000 0.347 315 F C -1.697 174.116 175.800 0.022 0.000 1.086 315 F CA -2.242 55.776 58.000 0.032 0.000 1.016 315 F CB 0.428 39.454 39.000 0.042 0.000 1.368 315 F HN -0.275 nan 8.300 nan 0.000 0.505 316 P HA 0.091 nan 4.420 nan 0.000 0.274 316 P C -0.755 176.615 177.300 0.116 0.000 1.246 316 P CA -0.051 63.124 63.100 0.126 0.000 0.795 316 P CB 0.560 32.315 31.700 0.090 0.000 1.006 317 N N -1.118 117.632 118.700 0.085 0.000 2.758 317 N HA -0.157 4.583 4.740 0.000 0.000 0.248 317 N C 0.057 175.622 175.510 0.092 0.000 1.076 317 N CA 0.799 53.902 53.050 0.089 0.000 0.696 317 N CB -1.504 37.045 38.487 0.104 0.000 0.979 317 N HN 0.672 nan 8.380 nan 0.000 0.550 318 Q N -0.191 119.654 119.800 0.075 0.000 2.286 318 Q HA 0.272 4.613 4.340 0.000 0.000 0.267 318 Q C 0.091 176.104 176.000 0.021 0.000 1.028 318 Q CA -0.016 55.823 55.803 0.059 0.000 0.901 318 Q CB 0.711 29.485 28.738 0.060 0.000 1.183 318 Q HN 0.167 nan 8.270 nan 0.000 0.392 319 I N 4.819 125.390 120.570 0.001 0.000 2.269 319 I HA 0.127 4.297 4.170 0.000 0.000 0.293 319 I C -0.268 175.817 176.117 -0.054 0.000 1.106 319 I CA -0.207 61.059 61.300 -0.057 0.000 1.248 319 I CB -0.895 37.036 38.000 -0.115 0.000 1.444 319 I HN 0.774 nan 8.210 nan 0.000 0.497 320 N N 5.078 123.745 118.700 -0.055 0.000 2.272 320 N HA 0.246 4.986 4.740 0.000 0.000 0.305 320 N C 0.317 175.788 175.510 -0.066 0.000 1.103 320 N CA -0.694 52.324 53.050 -0.053 0.000 0.791 320 N CB 1.292 39.752 38.487 -0.045 0.000 1.356 320 N HN 0.310 nan 8.380 nan 0.000 0.486 321 N N 0.215 118.899 118.700 -0.027 0.000 2.036 321 N HA -0.189 4.551 4.740 0.000 0.000 0.199 321 N C 1.285 176.754 175.510 -0.068 0.000 1.036 321 N CA 1.951 55.023 53.050 0.035 0.000 0.870 321 N CB -0.117 38.454 38.487 0.140 0.000 1.055 321 N HN 0.323 nan 8.380 nan 0.000 0.436 322 V N 1.761 121.558 119.914 -0.195 0.000 2.708 322 V HA -0.246 3.874 4.120 0.000 0.000 0.264 322 V C 2.015 177.719 176.094 -0.651 0.000 1.124 322 V CA 1.382 63.307 62.300 -0.625 0.000 1.138 322 V CB -0.577 30.810 31.823 -0.726 0.000 0.706 322 V HN 0.357 nan 8.190 nan 0.000 0.493 323 L N -1.290 119.725 121.223 -0.348 0.000 2.270 323 L HA 0.061 4.402 4.340 0.000 0.000 0.210 323 L C 2.409 179.155 176.870 -0.207 0.000 1.104 323 L CA 0.986 55.682 54.840 -0.240 0.000 0.804 323 L CB -0.387 41.593 42.059 -0.132 0.000 0.937 323 L HN 0.387 nan 8.230 nan 0.000 0.450 324 A N 0.588 123.305 122.820 -0.172 0.000 1.922 324 A HA -0.086 4.235 4.320 0.000 0.000 0.216 324 A C 1.972 179.525 177.584 -0.052 0.000 1.370 324 A CA 0.689 52.688 52.037 -0.063 0.000 0.627 324 A CB -0.907 18.132 19.000 0.065 0.000 1.060 324 A HN 0.335 nan 8.150 nan 0.000 0.487 325 F N 0.817 120.784 119.950 0.029 0.000 2.120 325 F HA -0.066 4.461 4.527 0.001 0.000 0.300 325 F C -0.723 175.135 175.800 0.097 0.000 1.095 325 F CA 1.604 59.682 58.000 0.131 0.000 1.249 325 F CB -2.242 36.852 39.000 0.156 0.000 0.995 325 F HN 0.129 nan 8.300 nan 0.000 0.480 326 P HA -0.060 nan 4.420 nan 0.000 0.215 326 P C 2.030 179.350 177.300 0.033 0.000 1.157 326 P CA 2.446 65.333 63.100 -0.355 0.000 0.868 326 P CB -0.457 30.915 31.700 -0.546 0.000 0.788 327 G N -0.042 108.733 108.800 -0.043 0.000 2.421 327 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 327 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 327 G C 1.433 176.360 174.900 0.046 0.000 1.143 327 G CA 0.642 45.756 45.100 0.023 0.000 0.784 327 G HN 0.355 nan 8.290 nan 0.000 0.541 328 I N -2.301 118.284 120.570 0.025 0.000 2.493 328 I HA 0.168 4.338 4.170 0.000 0.000 0.254 328 I C 2.082 178.133 176.117 -0.110 0.000 1.160 328 I CA 1.159 62.402 61.300 -0.096 0.000 1.445 328 I CB -0.185 37.656 38.000 -0.264 0.000 1.086 328 I HN 0.050 nan 8.210 nan 0.000 0.433 329 F N 0.778 120.775 119.950 0.078 0.000 2.387 329 F HA 0.124 4.651 4.527 0.000 0.000 0.294 329 F C 2.547 178.425 175.800 0.131 0.000 1.093 329 F CA 1.082 59.172 58.000 0.150 0.000 1.420 329 F CB -0.364 38.855 39.000 0.366 0.000 1.086 329 F HN 0.028 nan 8.300 nan 0.000 0.531 330 R N 0.805 121.491 120.500 0.309 0.000 2.105 330 R HA -0.087 4.254 4.340 0.000 0.000 0.239 330 R C 2.144 178.519 176.300 0.125 0.000 1.135 330 R CA 1.909 58.130 56.100 0.201 0.000 0.967 330 R CB -1.183 29.208 30.300 0.152 0.000 0.861 330 R HN 0.251 nan 8.270 nan 0.000 0.442 331 G N -1.097 107.751 108.800 0.080 0.000 2.539 331 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 331 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 331 G C 1.271 176.178 174.900 0.012 0.000 1.141 331 G CA 0.283 45.403 45.100 0.033 0.000 0.806 331 G HN 0.428 nan 8.290 nan 0.000 0.533 332 A N -0.418 122.396 122.820 -0.009 0.000 2.235 332 A HA 0.461 4.781 4.320 0.000 0.000 0.208 332 A C 1.869 179.474 177.584 0.035 0.000 1.172 332 A CA 0.594 52.608 52.037 -0.039 0.000 0.786 332 A CB -0.038 18.868 19.000 -0.158 0.000 0.804 332 A HN 0.324 nan 8.150 nan 0.000 0.479 333 L N -1.820 119.455 121.223 0.086 0.000 2.600 333 L HA 0.238 4.578 4.340 0.000 0.000 0.213 333 L C 1.261 178.188 176.870 0.095 0.000 1.045 333 L CA 1.067 55.985 54.840 0.131 0.000 0.863 333 L CB 0.003 42.174 42.059 0.186 0.000 1.189 333 L HN 0.141 nan 8.230 nan 0.000 0.484 334 D N 0.146 120.592 120.400 0.077 0.000 2.178 334 D HA -0.064 4.577 4.640 0.000 0.000 0.201 334 D C 1.765 178.082 176.300 0.027 0.000 0.980 334 D CA 1.375 55.408 54.000 0.056 0.000 0.842 334 D CB 0.193 41.023 40.800 0.049 0.000 0.948 334 D HN 0.360 nan 8.370 nan 0.000 0.472 335 A N -0.133 122.694 122.820 0.013 0.000 2.308 335 A HA 0.125 4.445 4.320 0.000 0.000 0.217 335 A C 0.162 177.720 177.584 -0.045 0.000 1.216 335 A CA -0.216 51.812 52.037 -0.016 0.000 0.864 335 A CB -0.123 18.867 19.000 -0.017 0.000 0.902 335 A HN 0.106 nan 8.150 nan 0.000 0.499 336 R N -1.045 119.434 120.500 -0.036 0.000 2.557 336 R HA -0.165 4.176 4.340 0.000 0.000 0.289 336 R C -0.004 176.238 176.300 -0.097 0.000 1.001 336 R CA 0.468 56.505 56.100 -0.106 0.000 0.869 336 R CB -1.818 28.294 30.300 -0.312 0.000 2.320 336 R HN 0.732 nan 8.270 nan 0.000 0.517 337 A N 1.925 124.729 122.820 -0.027 0.000 2.337 337 A HA 0.500 4.821 4.320 0.000 0.000 0.331 337 A C 0.472 178.072 177.584 0.026 0.000 1.137 337 A CA -0.864 51.162 52.037 -0.018 0.000 0.807 337 A CB 1.305 20.290 19.000 -0.025 0.000 1.250 337 A HN 0.520 nan 8.150 nan 0.000 0.468 338 K N -0.173 120.247 120.400 0.034 0.000 2.367 338 K HA 0.227 4.547 4.320 0.000 0.000 0.194 338 K C -0.529 176.110 176.600 0.066 0.000 1.027 338 K CA 0.802 57.137 56.287 0.080 0.000 1.075 338 K CB 0.567 33.124 32.500 0.096 0.000 0.845 338 K HN 0.699 nan 8.250 nan 0.000 0.529 339 T N -0.206 114.367 114.554 0.033 0.000 2.840 339 T HA 0.394 4.744 4.350 0.000 0.000 0.317 339 T C -1.126 173.564 174.700 -0.017 0.000 1.401 339 T CA -0.703 61.413 62.100 0.027 0.000 1.028 339 T CB 1.775 70.663 68.868 0.035 0.000 1.317 339 T HN -0.090 nan 8.240 nan 0.000 0.495 340 I N 3.179 123.737 120.570 -0.020 0.000 2.337 340 I HA 0.306 4.477 4.170 0.000 0.000 0.285 340 I C 1.021 177.132 176.117 -0.010 0.000 1.041 340 I CA -0.477 60.767 61.300 -0.094 0.000 1.199 340 I CB 1.113 38.967 38.000 -0.243 0.000 1.370 340 I HN 0.770 nan 8.210 nan 0.000 0.470 341 T N 1.973 116.513 114.554 -0.024 0.000 2.824 341 T HA 0.239 4.590 4.350 0.000 0.000 0.277 341 T C 1.496 176.192 174.700 -0.006 0.000 0.975 341 T CA -0.550 61.550 62.100 -0.000 0.000 0.966 341 T CB 1.695 70.560 68.868 -0.004 0.000 1.054 341 T HN 0.326 nan 8.240 nan 0.000 0.533 342 V N -0.783 119.129 119.914 -0.003 0.000 2.358 342 V HA -0.064 4.056 4.120 0.000 0.000 0.246 342 V C 2.311 178.407 176.094 0.003 0.000 1.047 342 V CA 1.665 63.961 62.300 -0.007 0.000 1.035 342 V CB -1.475 30.340 31.823 -0.014 0.000 0.658 342 V HN 0.818 nan 8.190 nan 0.000 0.452 343 E N 0.961 121.163 120.200 0.003 0.000 2.070 343 E HA -0.213 4.137 4.350 0.000 0.000 0.197 343 E C 2.153 178.754 176.600 0.001 0.000 1.004 343 E CA 2.392 58.796 56.400 0.007 0.000 0.805 343 E CB -0.679 29.021 29.700 0.000 0.000 0.744 343 E HN 0.638 nan 8.360 nan 0.000 0.451 344 M N 0.081 119.669 119.600 -0.020 0.000 2.117 344 M HA -0.203 4.278 4.480 0.000 0.000 0.262 344 M C 2.313 178.589 176.300 -0.040 0.000 1.065 344 M CA 1.547 56.822 55.300 -0.042 0.000 1.114 344 M CB -0.284 32.268 32.600 -0.079 0.000 1.361 344 M HN 0.114 nan 8.290 nan 0.000 0.408 345 Q N 0.446 120.228 119.800 -0.029 0.000 2.050 345 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 345 Q C 2.039 178.057 176.000 0.030 0.000 0.980 345 Q CA 1.367 57.167 55.803 -0.006 0.000 0.840 345 Q CB -0.181 28.573 28.738 0.027 0.000 0.898 345 Q HN 0.544 nan 8.270 nan 0.000 0.424 346 I N 0.637 121.238 120.570 0.052 0.000 2.179 346 I HA -0.286 3.885 4.170 0.000 0.000 0.242 346 I C 2.445 178.644 176.117 0.136 0.000 1.088 346 I CA 0.985 62.359 61.300 0.124 0.000 1.357 346 I CB -0.495 37.591 38.000 0.143 0.000 1.051 346 I HN 0.170 nan 8.210 nan 0.000 0.409 347 A N 0.860 123.720 122.820 0.067 0.000 1.940 347 A HA -0.203 4.118 4.320 0.000 0.000 0.219 347 A C 2.549 180.158 177.584 0.042 0.000 1.176 347 A CA 1.970 54.033 52.037 0.042 0.000 0.631 347 A CB -0.801 18.204 19.000 0.009 0.000 0.814 347 A HN 0.460 nan 8.150 nan 0.000 0.446 348 A N -0.038 122.798 122.820 0.025 0.000 1.858 348 A HA 0.115 4.436 4.320 0.000 0.000 0.216 348 A C 2.560 180.169 177.584 0.041 0.000 1.190 348 A CA 2.346 54.390 52.037 0.012 0.000 0.617 348 A CB -1.201 17.789 19.000 -0.016 0.000 0.827 348 A HN 1.141 nan 8.150 nan 0.000 0.443 349 A N -0.382 122.480 122.820 0.070 0.000 1.908 349 A HA -0.200 4.120 4.320 0.000 0.000 0.218 349 A C 2.118 179.819 177.584 0.195 0.000 1.181 349 A CA 1.959 54.052 52.037 0.094 0.000 0.627 349 A CB -0.498 18.530 19.000 0.046 0.000 0.818 349 A HN 0.557 nan 8.150 nan 0.000 0.445 350 K N -0.860 119.688 120.400 0.246 0.000 2.063 350 K HA -0.125 4.196 4.320 0.000 0.000 0.208 350 K C 2.143 178.792 176.600 0.081 0.000 1.048 350 K CA 1.096 57.480 56.287 0.161 0.000 0.928 350 K CB -0.466 32.050 32.500 0.026 0.000 0.713 350 K HN 0.493 nan 8.250 nan 0.000 0.442 351 G N 1.770 110.604 108.800 0.058 0.000 2.453 351 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 351 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 351 G C 1.510 176.431 174.900 0.036 0.000 1.201 351 G CA 0.900 46.019 45.100 0.032 0.000 0.784 351 G HN 0.136 nan 8.290 nan 0.000 0.545 352 I N 1.665 122.257 120.570 0.038 0.000 2.068 352 I HA -0.334 3.836 4.170 0.000 0.000 0.238 352 I C 3.362 179.504 176.117 0.041 0.000 1.046 352 I CA 1.462 62.778 61.300 0.026 0.000 1.306 352 I CB -0.555 37.450 38.000 0.010 0.000 1.023 352 I HN 0.268 nan 8.210 nan 0.000 0.399 353 A N 0.930 123.796 122.820 0.075 0.000 1.927 353 A HA -0.301 4.019 4.320 0.000 0.000 0.220 353 A C 2.426 180.047 177.584 0.062 0.000 1.185 353 A CA 2.685 54.775 52.037 0.089 0.000 0.639 353 A CB -1.065 18.034 19.000 0.165 0.000 0.820 353 A HN 0.616 nan 8.150 nan 0.000 0.451 354 S N -0.359 115.370 115.700 0.049 0.000 2.500 354 S HA 0.005 4.475 4.470 0.000 0.000 0.239 354 S C 1.506 176.122 174.600 0.027 0.000 0.989 354 S CA 1.138 59.356 58.200 0.031 0.000 0.951 354 S CB -0.655 62.556 63.200 0.019 0.000 0.759 354 S HN 0.475 nan 8.310 nan 0.000 0.523 355 L N 1.255 122.495 121.223 0.028 0.000 2.622 355 L HA 0.204 4.545 4.340 0.000 0.000 0.233 355 L C -0.216 176.669 176.870 0.025 0.000 1.156 355 L CA 0.097 54.951 54.840 0.023 0.000 0.866 355 L CB 0.025 42.096 42.059 0.020 0.000 0.980 355 L HN 0.238 nan 8.230 nan 0.000 0.448 356 V N 0.602 120.534 119.914 0.030 0.000 2.325 356 V HA 0.276 4.396 4.120 0.000 0.000 0.280 356 V C -2.277 173.836 176.094 0.032 0.000 1.016 356 V CA -1.403 60.916 62.300 0.032 0.000 0.818 356 V CB 1.291 33.137 31.823 0.039 0.000 1.019 356 V HN -0.022 nan 8.190 nan 0.000 0.434 357 P HA 0.181 nan 4.420 nan 0.000 0.276 357 P C -0.224 177.093 177.300 0.028 0.000 1.264 357 P CA -0.069 63.046 63.100 0.025 0.000 0.769 357 P CB 0.181 31.892 31.700 0.019 0.000 0.840 358 D N 2.406 122.825 120.400 0.032 0.000 3.594 358 D HA -0.178 4.462 4.640 0.000 0.000 0.197 358 D C 0.435 176.758 176.300 0.038 0.000 1.142 358 D CA 1.189 55.211 54.000 0.037 0.000 0.988 358 D CB -0.126 40.693 40.800 0.032 0.000 0.822 358 D HN 0.502 nan 8.370 nan 0.000 0.420 359 D N 0.642 121.069 120.400 0.046 0.000 1.984 359 D HA 0.449 5.089 4.640 0.000 0.000 0.251 359 D C 0.759 177.082 176.300 0.039 0.000 1.191 359 D CA 0.378 54.405 54.000 0.045 0.000 0.951 359 D CB 0.351 41.185 40.800 0.057 0.000 1.290 359 D HN 0.497 nan 8.370 nan 0.000 0.517 360 A N -2.289 120.550 122.820 0.032 0.000 5.993 360 A HA 0.384 4.704 4.320 0.000 0.000 0.146 360 A C -0.918 176.658 177.584 -0.013 0.000 0.931 360 A CA -0.664 51.379 52.037 0.010 0.000 1.254 360 A CB -0.102 18.900 19.000 0.003 0.000 2.393 360 A HN 0.389 nan 8.150 nan 0.000 1.132 361 L N 1.887 123.085 121.223 -0.043 0.000 2.865 361 L HA 0.452 4.792 4.340 0.000 0.000 0.233 361 L C 0.460 177.321 176.870 -0.015 0.000 1.320 361 L CA 0.548 55.350 54.840 -0.064 0.000 1.225 361 L CB 0.451 42.444 42.059 -0.110 0.000 1.542 361 L HN 0.520 nan 8.230 nan 0.000 0.432 362 S N -0.951 114.755 115.700 0.010 0.000 2.593 362 S HA 0.039 4.509 4.470 0.000 0.000 0.178 362 S C 1.212 175.838 174.600 0.042 0.000 1.114 362 S CA -0.181 58.035 58.200 0.027 0.000 1.199 362 S CB 0.145 63.358 63.200 0.022 0.000 1.564 362 S HN 0.565 nan 8.310 nan 0.000 0.407 363 T N -0.260 114.329 114.554 0.059 0.000 2.977 363 T HA 0.034 4.384 4.350 0.000 0.000 0.271 363 T C 0.953 175.694 174.700 0.067 0.000 1.105 363 T CA 1.371 63.520 62.100 0.081 0.000 1.116 363 T CB -0.678 68.268 68.868 0.130 0.000 0.878 363 T HN 0.673 nan 8.240 nan 0.000 0.509 364 T N 0.984 115.569 114.554 0.051 0.000 2.901 364 T HA 0.604 4.954 4.350 0.000 0.000 0.293 364 T C -0.776 173.940 174.700 0.026 0.000 1.084 364 T CA -1.336 60.782 62.100 0.030 0.000 1.008 364 T CB 1.587 70.462 68.868 0.010 0.000 1.170 364 T HN 0.270 nan 8.240 nan 0.000 0.509 365 N N 0.554 119.264 118.700 0.017 0.000 2.445 365 N HA 0.415 5.156 4.740 0.000 0.000 0.264 365 N C 0.485 176.004 175.510 0.015 0.000 1.227 365 N CA -1.150 51.911 53.050 0.018 0.000 0.963 365 N CB 1.007 39.503 38.487 0.016 0.000 1.188 365 N HN 0.804 nan 8.380 nan 0.000 0.491 366 I N -1.175 119.409 120.570 0.023 0.000 5.672 366 I HA 0.321 4.492 4.170 0.000 0.000 0.229 366 I C 0.131 176.277 176.117 0.048 0.000 0.911 366 I CA -0.109 61.210 61.300 0.031 0.000 1.682 366 I CB 0.313 38.334 38.000 0.035 0.000 1.427 366 I HN 0.662 nan 8.210 nan 0.000 0.459 367 I N -1.103 119.510 120.570 0.071 0.000 2.788 367 I HA 0.422 4.592 4.170 0.000 0.000 0.310 367 I C -2.626 173.535 176.117 0.073 0.000 1.591 367 I CA -1.148 60.226 61.300 0.123 0.000 0.773 367 I CB -0.322 37.828 38.000 0.250 0.000 2.033 367 I HN 0.160 nan 8.210 nan 0.000 0.575 368 P HA 0.252 nan 4.420 nan 0.000 0.341 368 P C -0.553 176.755 177.300 0.013 0.000 1.407 368 P CA 0.120 63.233 63.100 0.023 0.000 0.837 368 P CB 0.384 32.096 31.700 0.020 0.000 2.024 369 D N -1.164 119.240 120.400 0.006 0.000 2.163 369 D HA 0.396 5.037 4.640 0.000 0.000 0.248 369 D C 0.047 176.352 176.300 0.009 0.000 1.035 369 D CA 0.296 54.295 54.000 -0.001 0.000 0.872 369 D CB 1.250 42.046 40.800 -0.006 0.000 1.183 369 D HN 0.498 nan 8.370 nan 0.000 0.445 370 A N 0.769 123.595 122.820 0.010 0.000 2.860 370 A HA -0.295 4.025 4.320 0.000 0.000 0.267 370 A C 1.589 179.188 177.584 0.025 0.000 1.421 370 A CA 1.557 53.605 52.037 0.018 0.000 0.831 370 A CB -2.568 16.439 19.000 0.013 0.000 1.041 370 A HN 0.631 nan 8.150 nan 0.000 0.623 371 F N -1.176 118.795 119.950 0.036 0.000 2.102 371 F HA 0.182 4.709 4.527 0.000 0.000 0.298 371 F C 2.700 178.515 175.800 0.026 0.000 1.105 371 F CA 2.826 60.846 58.000 0.034 0.000 1.239 371 F CB -1.497 37.534 39.000 0.051 0.000 0.991 371 F HN 1.219 nan 8.300 nan 0.000 0.474 372 K N 0.309 120.734 120.400 0.041 0.000 2.280 372 K HA -0.114 4.207 4.320 0.000 0.000 0.202 372 K C 1.616 178.234 176.600 0.030 0.000 1.047 372 K CA 1.675 57.980 56.287 0.029 0.000 0.942 372 K CB -0.854 31.681 32.500 0.059 0.000 0.739 372 K HN 0.703 nan 8.250 nan 0.000 0.457 373 E N -0.318 119.900 120.200 0.030 0.000 2.060 373 E HA -0.014 4.336 4.350 0.000 0.000 0.189 373 E C 2.494 179.105 176.600 0.019 0.000 0.974 373 E CA 1.089 57.505 56.400 0.027 0.000 0.808 373 E CB -0.815 28.900 29.700 0.025 0.000 0.768 373 E HN 0.531 nan 8.360 nan 0.000 0.453 374 G N 1.400 110.210 108.800 0.016 0.000 2.475 374 G HA2 -0.230 3.731 3.960 0.000 0.000 0.220 374 G HA3 -0.230 3.731 3.960 0.000 0.000 0.220 374 G C 1.775 176.681 174.900 0.010 0.000 1.125 374 G CA 1.067 46.174 45.100 0.013 0.000 0.755 374 G HN 0.188 nan 8.290 nan 0.000 0.565 375 V N 0.860 120.778 119.914 0.008 0.000 2.535 375 V HA 0.064 4.184 4.120 0.000 0.000 0.246 375 V C 3.199 179.294 176.094 0.002 0.000 1.045 375 V CA 1.628 63.929 62.300 0.002 0.000 1.058 375 V CB -0.296 31.521 31.823 -0.009 0.000 0.689 375 V HN 0.461 nan 8.190 nan 0.000 0.461 376 A N -0.345 122.482 122.820 0.012 0.000 1.902 376 A HA -0.260 4.061 4.320 0.000 0.000 0.217 376 A C 2.206 179.796 177.584 0.010 0.000 1.181 376 A CA 1.969 54.017 52.037 0.017 0.000 0.623 376 A CB -0.489 18.533 19.000 0.036 0.000 0.818 376 A HN 0.577 nan 8.150 nan 0.000 0.443 377 E N -0.524 119.682 120.200 0.011 0.000 2.153 377 E HA -0.154 4.196 4.350 0.000 0.000 0.194 377 E C 1.686 178.287 176.600 0.001 0.000 0.988 377 E CA 1.113 57.517 56.400 0.007 0.000 0.811 377 E CB -0.057 29.648 29.700 0.008 0.000 0.746 377 E HN 0.560 nan 8.360 nan 0.000 0.466 378 I N 0.097 120.668 120.570 0.000 0.000 2.480 378 I HA -0.145 4.026 4.170 0.000 0.000 0.251 378 I C 2.263 178.376 176.117 -0.008 0.000 1.124 378 I CA 0.618 61.916 61.300 -0.002 0.000 1.444 378 I CB -0.744 37.258 38.000 0.003 0.000 1.098 378 I HN 0.071 nan 8.210 nan 0.000 0.428 379 V N 1.415 121.321 119.914 -0.014 0.000 2.323 379 V HA -0.030 4.090 4.120 0.000 0.000 0.244 379 V C 1.577 177.656 176.094 -0.026 0.000 1.041 379 V CA 1.055 63.338 62.300 -0.028 0.000 1.025 379 V CB -0.848 30.946 31.823 -0.048 0.000 0.656 379 V HN 0.363 nan 8.190 nan 0.000 0.451 380 A N -0.913 121.897 122.820 -0.017 0.000 2.346 380 A HA 0.433 4.753 4.320 0.000 0.000 0.252 380 A C 1.076 178.653 177.584 -0.012 0.000 1.089 380 A CA 0.244 52.273 52.037 -0.013 0.000 0.797 380 A CB 0.066 19.064 19.000 -0.003 0.000 1.047 380 A HN 0.474 nan 8.150 nan 0.000 0.494 381 K N -1.221 119.172 120.400 -0.012 0.000 3.529 381 K HA -0.140 4.180 4.320 0.000 0.000 0.313 381 K C 0.906 177.499 176.600 -0.012 0.000 1.316 381 K CA 1.604 57.884 56.287 -0.011 0.000 0.988 381 K CB -1.695 30.801 32.500 -0.008 0.000 1.252 381 K HN 0.692 nan 8.250 nan 0.000 0.438 382 S N -0.811 114.880 115.700 -0.015 0.000 2.603 382 S HA 0.227 4.697 4.470 0.000 0.000 0.232 382 S C 0.802 175.392 174.600 -0.016 0.000 1.016 382 S CA 0.267 58.458 58.200 -0.015 0.000 0.976 382 S CB 0.679 63.870 63.200 -0.015 0.000 0.921 382 S HN 0.135 nan 8.310 nan 0.000 0.516 383 V N 1.848 121.751 119.914 -0.019 0.000 3.604 383 V HA 0.191 4.311 4.120 0.000 0.000 0.277 383 V C 1.979 178.062 176.094 -0.018 0.000 1.399 383 V CA 0.486 62.775 62.300 -0.020 0.000 1.034 383 V CB -0.054 31.753 31.823 -0.026 0.000 0.824 383 V HN 0.487 nan 8.190 nan 0.000 0.439 384 R N 3.031 123.521 120.500 -0.017 0.000 2.200 384 R HA -0.063 4.278 4.340 0.000 0.000 0.234 384 R C 1.432 177.724 176.300 -0.014 0.000 1.127 384 R CA 1.153 57.243 56.100 -0.016 0.000 0.989 384 R CB -1.146 29.145 30.300 -0.014 0.000 0.869 384 R HN 0.610 nan 8.270 nan 0.000 0.459 385 S N 0.000 115.693 115.700 -0.012 0.000 2.498 385 S HA 0.000 4.470 4.470 0.000 0.000 0.327 385 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 385 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 385 S HN 0.000 nan 8.310 nan 0.000 0.517