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 3il5_1_A DATA FIRST_RESID 6 DATA SEQUENCE KNYARISCTS RYVPENCVTN HQLSEMMDTS DEWIHSRTGI SERRIVTQEN DATA SEQUENCE TSDLCHQVAK QLLEKSGKQA SEIDFILVAT VTPDFNMPSV ACQVQGAIGA DATA SEQUENCE TEAFAFDISA ACSGFVYALS MAEKLVLSGR YQTGLVIGGE TFSKMLDWTD DATA SEQUENCE RSTAVLFGDG AAGVLIEAAE TPHFLNEKLQ ADGQRWAALT SGYTINESPF DATA SEQUENCE YQGHKQASKT LQMEGRSIFD FAIKDVSQNI LSLVTDETVD YLLLHQANVR DATA SEQUENCE IIDKIARKTK ISREKFLTNM DKYGNTSAAS IPILLDEAVE NGTLILGSQQ DATA SEQUENCE RVVLTGFGGG LTWGSLLLTL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.528 176.600 -0.120 0.000 0.988 6 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 6 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 7 N N -0.155 118.366 118.700 -0.297 0.000 2.307 7 N HA 0.139 4.879 4.740 -0.000 0.000 0.248 7 N C -1.177 174.164 175.510 -0.281 0.000 1.322 7 N CA -0.601 52.285 53.050 -0.273 0.000 0.861 7 N CB 0.350 38.659 38.487 -0.297 0.000 1.303 7 N HN -0.009 nan 8.380 nan 0.000 0.498 8 Y N 1.756 122.092 120.300 0.060 0.000 2.335 8 Y HA 0.616 5.166 4.550 -0.000 0.000 0.339 8 Y C 0.579 176.527 175.900 0.080 0.000 0.987 8 Y CA -1.627 56.524 58.100 0.086 0.000 1.140 8 Y CB 1.177 39.727 38.460 0.150 0.000 1.173 8 Y HN 0.133 nan 8.280 nan 0.000 0.486 9 A N 5.292 128.226 122.820 0.191 0.000 2.445 9 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 9 A C 0.267 178.034 177.584 0.304 0.000 1.075 9 A CA -0.360 51.742 52.037 0.109 0.000 0.777 9 A CB 0.151 19.023 19.000 -0.214 0.000 1.013 9 A HN 0.908 nan 8.150 nan 0.000 0.493 10 R N 1.422 122.029 120.500 0.177 0.000 2.707 10 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 10 R C -1.664 174.685 176.300 0.083 0.000 1.011 10 R CA -0.870 55.249 56.100 0.031 0.000 0.893 10 R CB 0.979 30.845 30.300 -0.723 0.000 1.233 10 R HN 0.478 nan 8.270 nan 0.000 0.464 11 I N 3.263 123.881 120.570 0.080 0.000 2.436 11 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 11 I C 1.071 177.199 176.117 0.018 0.000 1.083 11 I CA -0.022 61.324 61.300 0.076 0.000 1.372 11 I CB 1.616 39.664 38.000 0.079 0.000 1.408 11 I HN 0.941 nan 8.210 nan 0.000 0.516 12 S N 4.249 119.958 115.700 0.014 0.000 2.505 12 S HA 0.148 4.618 4.470 -0.000 0.000 0.216 12 S C 0.252 174.857 174.600 0.008 0.000 1.018 12 S CA -0.397 57.803 58.200 -0.001 0.000 0.911 12 S CB 0.460 63.653 63.200 -0.012 0.000 0.818 12 S HN 0.681 nan 8.310 nan 0.000 0.497 13 C N 1.616 120.926 119.300 0.016 0.000 3.284 13 C HA 0.763 5.223 4.460 -0.000 0.000 0.338 13 C C -0.923 174.082 174.990 0.025 0.000 1.237 13 C CA 0.246 59.272 59.018 0.014 0.000 1.276 13 C CB 0.944 28.686 27.740 0.003 0.000 1.601 13 C HN 0.679 nan 8.230 nan 0.000 0.494 14 T N 1.184 115.749 114.554 0.018 0.000 2.903 14 T HA 0.877 5.227 4.350 -0.000 0.000 0.299 14 T C -0.707 173.996 174.700 0.004 0.000 1.093 14 T CA -0.429 61.682 62.100 0.018 0.000 1.002 14 T CB 1.796 70.671 68.868 0.012 0.000 1.127 14 T HN 1.301 nan 8.240 nan 0.000 0.488 15 S N 0.032 115.730 115.700 -0.002 0.000 2.595 15 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 15 S C -1.808 172.786 174.600 -0.009 0.000 1.145 15 S CA -1.013 57.187 58.200 0.000 0.000 0.825 15 S CB 1.440 64.647 63.200 0.012 0.000 1.107 15 S HN 1.259 nan 8.310 nan 0.000 0.461 16 R N 1.035 121.542 120.500 0.012 0.000 2.739 16 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 16 R C -2.261 174.106 176.300 0.111 0.000 1.010 16 R CA -0.838 55.267 56.100 0.009 0.000 0.897 16 R CB 1.207 31.462 30.300 -0.076 0.000 1.236 16 R HN 0.635 nan 8.270 nan 0.000 0.466 17 Y N 1.464 121.746 120.300 -0.030 0.000 2.399 17 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 17 Y C -1.699 174.215 175.900 0.024 0.000 1.111 17 Y CA -0.586 57.515 58.100 0.001 0.000 1.047 17 Y CB 2.173 40.630 38.460 -0.005 0.000 1.259 17 Y HN 0.708 nan 8.280 nan 0.000 0.434 18 V N 3.455 123.007 119.914 -0.602 0.000 2.962 18 V HA 0.808 4.928 4.120 -0.000 0.000 0.313 18 V C -2.873 172.870 176.094 -0.585 0.000 1.099 18 V CA -2.825 59.254 62.300 -0.369 0.000 0.971 18 V CB 1.670 33.468 31.823 -0.042 0.000 1.028 18 V HN 0.634 nan 8.190 nan 0.000 0.430 19 P HA 0.182 nan 4.420 nan 0.000 0.271 19 P C 0.561 177.771 177.300 -0.151 0.000 1.238 19 P CA 0.018 63.030 63.100 -0.147 0.000 0.794 19 P CB 0.573 32.270 31.700 -0.006 0.000 0.959 20 E N -0.064 120.088 120.200 -0.079 0.000 2.086 20 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 20 E C 0.550 177.123 176.600 -0.045 0.000 0.975 20 E CA 0.345 56.708 56.400 -0.062 0.000 0.813 20 E CB -0.436 29.250 29.700 -0.023 0.000 0.768 20 E HN 0.470 nan 8.360 nan 0.000 0.457 21 N N 1.261 119.943 118.700 -0.030 0.000 2.294 21 N HA -0.112 4.628 4.740 -0.000 0.000 0.263 21 N C -1.334 174.157 175.510 -0.032 0.000 1.281 21 N CA 0.324 53.355 53.050 -0.031 0.000 0.846 21 N CB 0.403 38.872 38.487 -0.030 0.000 1.061 21 N HN 0.099 nan 8.380 nan 0.000 0.478 22 C N 5.084 124.364 119.300 -0.034 0.000 2.346 22 C HA 0.592 5.052 4.460 -0.000 0.000 0.326 22 C C -0.865 174.113 174.990 -0.021 0.000 1.224 22 C CA -0.670 58.330 59.018 -0.029 0.000 1.408 22 C CB -0.391 27.324 27.740 -0.043 0.000 2.089 22 C HN 0.495 nan 8.230 nan 0.000 0.456 23 V N 7.007 126.921 119.914 -0.000 0.000 2.333 23 V HA 0.452 4.572 4.120 -0.000 0.000 0.274 23 V C 0.888 177.011 176.094 0.049 0.000 1.028 23 V CA -0.021 62.289 62.300 0.017 0.000 0.851 23 V CB 1.503 33.339 31.823 0.021 0.000 1.000 23 V HN 0.993 nan 8.190 nan 0.000 0.456 24 T N 1.186 115.770 114.554 0.050 0.000 2.899 24 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 24 T C 1.123 175.900 174.700 0.127 0.000 1.004 24 T CA -0.658 61.488 62.100 0.077 0.000 1.043 24 T CB 0.994 69.903 68.868 0.068 0.000 1.013 24 T HN 0.414 nan 8.240 nan 0.000 0.518 25 N N 0.731 119.515 118.700 0.139 0.000 2.060 25 N HA -0.209 4.531 4.740 -0.000 0.000 0.195 25 N C 1.668 177.285 175.510 0.179 0.000 1.028 25 N CA 1.556 54.702 53.050 0.160 0.000 0.861 25 N CB -0.978 37.602 38.487 0.155 0.000 1.029 25 N HN 0.785 nan 8.380 nan 0.000 0.428 26 H N 1.292 120.400 119.070 0.065 0.000 2.400 26 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 26 H C 1.601 176.958 175.328 0.048 0.000 1.118 26 H CA 1.972 58.050 56.048 0.049 0.000 1.256 26 H CB 0.071 29.851 29.762 0.029 0.000 1.365 26 H HN 0.456 nan 8.280 nan 0.000 0.502 27 Q N -0.265 119.696 119.800 0.268 0.000 2.020 27 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 27 Q C 2.952 179.039 176.000 0.145 0.000 0.974 27 Q CA 1.119 57.024 55.803 0.170 0.000 0.829 27 Q CB 0.035 28.817 28.738 0.073 0.000 0.894 27 Q HN 0.377 nan 8.270 nan 0.000 0.433 28 L N 1.171 122.485 121.223 0.153 0.000 2.081 28 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 28 L C 2.709 179.665 176.870 0.143 0.000 1.080 28 L CA 1.482 56.426 54.840 0.174 0.000 0.754 28 L CB -0.716 41.483 42.059 0.234 0.000 0.893 28 L HN 0.340 nan 8.230 nan 0.000 0.433 29 S N -0.975 114.802 115.700 0.129 0.000 2.402 29 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 29 S C 1.819 176.449 174.600 0.049 0.000 1.021 29 S CA 1.278 59.525 58.200 0.078 0.000 0.974 29 S CB -0.216 63.015 63.200 0.052 0.000 0.800 29 S HN 0.523 nan 8.310 nan 0.000 0.484 30 E N 0.658 120.907 120.200 0.081 0.000 2.072 30 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 30 E C 2.125 178.758 176.600 0.056 0.000 0.982 30 E CA 0.918 57.359 56.400 0.069 0.000 0.803 30 E CB -0.240 29.529 29.700 0.116 0.000 0.755 30 E HN 0.665 nan 8.360 nan 0.000 0.453 31 M N -0.173 119.471 119.600 0.072 0.000 2.086 31 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 31 M C 1.792 178.131 176.300 0.064 0.000 1.067 31 M CA 1.614 56.955 55.300 0.068 0.000 1.116 31 M CB 0.124 32.777 32.600 0.087 0.000 1.348 31 M HN 0.157 nan 8.290 nan 0.000 0.407 32 M N -0.771 118.869 119.600 0.067 0.000 2.495 32 M HA 0.033 4.513 4.480 -0.000 0.000 0.237 32 M C -0.240 176.045 176.300 -0.024 0.000 1.131 32 M CA 0.214 55.537 55.300 0.038 0.000 1.032 32 M CB 0.286 32.917 32.600 0.052 0.000 1.513 32 M HN 0.196 nan 8.290 nan 0.000 0.488 33 D N 2.216 122.606 120.400 -0.018 0.000 2.848 33 D HA -0.137 4.503 4.640 -0.000 0.000 0.245 33 D C -0.336 175.906 176.300 -0.097 0.000 1.122 33 D CA 1.007 54.980 54.000 -0.044 0.000 0.769 33 D CB -0.172 40.601 40.800 -0.045 0.000 1.025 33 D HN 0.408 nan 8.370 nan 0.000 0.423 34 T N -1.715 112.788 114.554 -0.086 0.000 2.645 34 T HA 0.570 4.920 4.350 -0.000 0.000 0.300 34 T C -0.597 174.086 174.700 -0.027 0.000 1.210 34 T CA 0.333 62.359 62.100 -0.124 0.000 1.034 34 T CB 1.461 70.152 68.868 -0.295 0.000 1.537 34 T HN 0.166 nan 8.240 nan 0.000 0.492 35 S N 0.373 116.095 115.700 0.037 0.000 2.672 35 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 35 S C 0.398 175.068 174.600 0.115 0.000 1.207 35 S CA -0.188 58.052 58.200 0.067 0.000 1.002 35 S CB 0.955 64.213 63.200 0.096 0.000 0.998 35 S HN 0.661 nan 8.310 nan 0.000 0.542 36 D N 0.740 121.166 120.400 0.044 0.000 2.097 36 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 36 D C 1.723 178.095 176.300 0.121 0.000 0.989 36 D CA 1.507 55.541 54.000 0.057 0.000 0.827 36 D CB -0.186 40.602 40.800 -0.021 0.000 0.966 36 D HN 0.806 nan 8.370 nan 0.000 0.456 37 E N -0.731 119.530 120.200 0.102 0.000 2.107 37 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 37 E C 1.939 178.621 176.600 0.136 0.000 0.982 37 E CA 0.471 56.931 56.400 0.100 0.000 0.809 37 E CB -0.144 29.588 29.700 0.053 0.000 0.756 37 E HN 0.361 nan 8.360 nan 0.000 0.459 38 W N 1.669 122.986 121.300 0.028 0.000 2.311 38 W HA -0.260 4.400 4.660 -0.000 0.000 0.326 38 W C 2.052 178.589 176.519 0.031 0.000 1.239 38 W CA 2.413 59.771 57.345 0.022 0.000 1.258 38 W CB -0.519 28.947 29.460 0.011 0.000 1.165 38 W HN 0.015 nan 8.180 nan 0.000 0.466 39 I N -0.744 120.073 120.570 0.412 0.000 2.145 39 I HA -0.452 3.718 4.170 -0.000 0.000 0.244 39 I C 2.771 178.885 176.117 -0.005 0.000 1.075 39 I CA 2.050 63.497 61.300 0.244 0.000 1.332 39 I CB -1.102 37.069 38.000 0.286 0.000 1.033 39 I HN 0.232 nan 8.210 nan 0.000 0.410 40 H N 0.964 120.016 119.070 -0.030 0.000 2.389 40 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 40 H C 2.435 177.690 175.328 -0.122 0.000 1.081 40 H CA 1.959 57.972 56.048 -0.057 0.000 1.345 40 H CB 0.157 29.903 29.762 -0.026 0.000 1.393 40 H HN 0.402 nan 8.280 nan 0.000 0.520 41 S N 0.339 115.996 115.700 -0.072 0.000 2.368 41 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 41 S C 2.358 176.785 174.600 -0.288 0.000 1.030 41 S CA 1.138 59.254 58.200 -0.141 0.000 0.999 41 S CB -0.345 62.758 63.200 -0.161 0.000 0.844 41 S HN 0.393 nan 8.310 nan 0.000 0.459 42 R N 1.080 121.323 120.500 -0.429 0.000 2.073 42 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 42 R C 2.491 178.603 176.300 -0.313 0.000 1.120 42 R CA 1.872 57.699 56.100 -0.455 0.000 0.967 42 R CB -0.496 29.363 30.300 -0.736 0.000 0.862 42 R HN 0.743 nan 8.270 nan 0.000 0.436 43 T N -4.598 109.777 114.554 -0.298 0.000 3.033 43 T HA 0.200 4.550 4.350 -0.000 0.000 0.248 43 T C 1.374 175.919 174.700 -0.259 0.000 1.040 43 T CA 0.656 62.612 62.100 -0.239 0.000 1.133 43 T CB 0.507 69.260 68.868 -0.192 0.000 0.895 43 T HN 0.363 nan 8.240 nan 0.000 0.465 44 G N 1.532 110.091 108.800 -0.402 0.000 2.143 44 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.249 44 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.249 44 G C -0.037 174.632 174.900 -0.385 0.000 0.981 44 G CA 0.226 45.056 45.100 -0.450 0.000 0.665 44 G HN 0.685 nan 8.290 nan 0.000 0.528 45 I N 0.375 120.746 120.570 -0.332 0.000 2.493 45 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 45 I C 1.187 177.303 176.117 -0.003 0.000 0.998 45 I CA -0.600 60.622 61.300 -0.130 0.000 1.137 45 I CB 1.948 39.900 38.000 -0.081 0.000 1.310 45 I HN 0.000 nan 8.210 nan 0.000 0.445 46 S N 2.778 118.520 115.700 0.070 0.000 2.510 46 S HA 0.113 4.583 4.470 -0.000 0.000 0.230 46 S C 0.186 174.829 174.600 0.073 0.000 1.066 46 S CA -0.014 58.264 58.200 0.129 0.000 0.941 46 S CB 0.279 63.544 63.200 0.109 0.000 0.829 46 S HN 0.812 nan 8.310 nan 0.000 0.530 47 E N 0.918 121.132 120.200 0.024 0.000 2.449 47 E HA 0.674 5.024 4.350 -0.000 0.000 0.278 47 E C -1.046 175.553 176.600 -0.002 0.000 0.992 47 E CA -1.172 55.237 56.400 0.015 0.000 0.807 47 E CB 1.633 31.324 29.700 -0.015 0.000 1.350 47 E HN 0.100 nan 8.360 nan 0.000 0.462 48 R N 0.480 120.995 120.500 0.026 0.000 2.692 48 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 48 R C -1.428 174.909 176.300 0.062 0.000 1.030 48 R CA -0.888 55.243 56.100 0.052 0.000 0.882 48 R CB 0.981 31.353 30.300 0.120 0.000 1.250 48 R HN 0.519 nan 8.270 nan 0.000 0.465 49 R N 1.489 122.038 120.500 0.083 0.000 2.404 49 R HA 0.555 4.895 4.340 -0.000 0.000 0.291 49 R C -0.156 176.202 176.300 0.097 0.000 1.025 49 R CA -0.850 55.288 56.100 0.062 0.000 0.991 49 R CB 0.469 30.799 30.300 0.050 0.000 1.053 49 R HN 0.557 nan 8.270 nan 0.000 0.479 50 I N 3.023 123.627 120.570 0.057 0.000 2.499 50 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 50 I C 0.464 176.597 176.117 0.027 0.000 1.048 50 I CA -1.182 60.155 61.300 0.061 0.000 1.062 50 I CB 1.658 39.654 38.000 -0.007 0.000 1.238 50 I HN 0.299 nan 8.210 nan 0.000 0.426 51 V N 3.124 123.069 119.914 0.052 0.000 2.999 51 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 51 V C 0.998 177.096 176.094 0.006 0.000 1.084 51 V CA 0.524 62.849 62.300 0.042 0.000 1.155 51 V CB 0.599 32.462 31.823 0.066 0.000 0.975 51 V HN 1.000 nan 8.190 nan 0.000 0.490 52 T N -1.183 113.376 114.554 0.008 0.000 2.966 52 T HA 0.259 4.609 4.350 -0.000 0.000 0.254 52 T C 0.948 175.649 174.700 0.001 0.000 0.961 52 T CA 0.453 62.546 62.100 -0.011 0.000 0.915 52 T CB 0.146 69.002 68.868 -0.019 0.000 1.186 52 T HN 0.693 nan 8.240 nan 0.000 0.505 53 Q N -0.020 119.792 119.800 0.020 0.000 1.982 53 Q HA 0.283 4.623 4.340 -0.000 0.000 0.208 53 Q C -0.703 175.320 176.000 0.038 0.000 0.751 53 Q CA -0.096 55.721 55.803 0.024 0.000 0.914 53 Q CB 1.400 30.152 28.738 0.024 0.000 1.207 53 Q HN 0.498 nan 8.270 nan 0.000 0.433 54 E N 0.801 121.035 120.200 0.056 0.000 2.204 54 E HA 0.306 4.656 4.350 -0.000 0.000 0.276 54 E C -0.724 175.915 176.600 0.064 0.000 0.974 54 E CA -0.536 55.908 56.400 0.073 0.000 0.815 54 E CB 1.101 30.873 29.700 0.119 0.000 1.119 54 E HN -0.055 nan 8.360 nan 0.000 0.393 55 N N -0.019 118.716 118.700 0.059 0.000 2.530 55 N HA 0.207 4.947 4.740 -0.000 0.000 0.283 55 N C 0.659 176.211 175.510 0.070 0.000 1.238 55 N CA -0.289 52.789 53.050 0.046 0.000 0.971 55 N CB 1.184 39.683 38.487 0.019 0.000 1.195 55 N HN 0.287 nan 8.380 nan 0.000 0.583 56 T N -0.277 114.315 114.554 0.063 0.000 2.699 56 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 56 T C 1.839 176.590 174.700 0.085 0.000 1.036 56 T CA 2.246 64.394 62.100 0.081 0.000 1.147 56 T CB -0.508 68.403 68.868 0.071 0.000 0.862 56 T HN 0.712 nan 8.240 nan 0.000 0.446 57 S N 1.859 117.607 115.700 0.079 0.000 2.383 57 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 57 S C 1.672 176.329 174.600 0.094 0.000 1.030 57 S CA 1.378 59.627 58.200 0.081 0.000 1.002 57 S CB -0.472 62.781 63.200 0.088 0.000 0.829 57 S HN 0.445 nan 8.310 nan 0.000 0.467 58 D N 1.845 122.302 120.400 0.095 0.000 2.123 58 D HA 0.050 4.690 4.640 -0.000 0.000 0.200 58 D C 2.117 178.436 176.300 0.033 0.000 0.976 58 D CA 1.111 55.165 54.000 0.089 0.000 0.831 58 D CB -0.288 40.553 40.800 0.070 0.000 0.974 58 D HN 0.407 nan 8.370 nan 0.000 0.469 59 L N 0.563 121.840 121.223 0.091 0.000 2.083 59 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 59 L C 2.692 179.613 176.870 0.084 0.000 1.083 59 L CA 0.781 55.713 54.840 0.154 0.000 0.752 59 L CB -0.565 41.633 42.059 0.230 0.000 0.899 59 L HN 0.127 nan 8.230 nan 0.000 0.433 60 C N -1.363 117.986 119.300 0.081 0.000 2.457 60 C HA -0.130 4.330 4.460 -0.000 0.000 0.278 60 C C 2.773 177.804 174.990 0.069 0.000 1.309 60 C CA 0.378 59.435 59.018 0.066 0.000 1.735 60 C CB -1.017 26.761 27.740 0.063 0.000 1.992 60 C HN 0.560 nan 8.230 nan 0.000 0.493 61 H N 1.534 120.567 119.070 -0.062 0.000 2.265 61 H HA -0.157 4.399 4.556 -0.000 0.000 0.293 61 H C 2.191 177.436 175.328 -0.138 0.000 1.089 61 H CA 2.075 58.070 56.048 -0.089 0.000 1.244 61 H CB -0.530 29.179 29.762 -0.088 0.000 1.355 61 H HN 0.351 nan 8.280 nan 0.000 0.485 62 Q N 0.178 119.824 119.800 -0.257 0.000 2.045 62 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 62 Q C 2.847 178.745 176.000 -0.171 0.000 0.991 62 Q CA 1.445 56.984 55.803 -0.441 0.000 0.851 62 Q CB -1.019 27.112 28.738 -1.011 0.000 0.911 62 Q HN 0.386 nan 8.270 nan 0.000 0.418 63 V N 1.288 121.162 119.914 -0.067 0.000 2.250 63 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 63 V C 2.394 178.490 176.094 0.002 0.000 1.060 63 V CA 2.183 64.486 62.300 0.005 0.000 1.030 63 V CB -1.203 30.639 31.823 0.032 0.000 0.643 63 V HN 0.425 nan 8.190 nan 0.000 0.445 64 A N -0.496 122.334 122.820 0.017 0.000 1.858 64 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 64 A C 2.312 179.904 177.584 0.013 0.000 1.190 64 A CA 2.302 54.346 52.037 0.012 0.000 0.617 64 A CB -0.606 18.405 19.000 0.018 0.000 0.827 64 A HN 0.552 nan 8.150 nan 0.000 0.443 65 K N -0.472 119.953 120.400 0.041 0.000 2.059 65 K HA -0.290 4.030 4.320 -0.000 0.000 0.212 65 K C 2.256 178.844 176.600 -0.020 0.000 1.050 65 K CA 2.201 58.494 56.287 0.010 0.000 0.927 65 K CB -0.254 32.209 32.500 -0.062 0.000 0.714 65 K HN 0.665 nan 8.250 nan 0.000 0.447 66 Q N 0.153 119.935 119.800 -0.029 0.000 2.079 66 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 66 Q C 2.277 178.273 176.000 -0.008 0.000 0.974 66 Q CA 1.402 57.196 55.803 -0.016 0.000 0.840 66 Q CB -0.058 28.678 28.738 -0.003 0.000 0.898 66 Q HN 0.345 nan 8.270 nan 0.000 0.430 67 L N 0.046 121.264 121.223 -0.008 0.000 2.079 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 67 L C 2.167 179.026 176.870 -0.018 0.000 1.081 67 L CA 0.536 55.369 54.840 -0.011 0.000 0.752 67 L CB -0.385 41.665 42.059 -0.015 0.000 0.896 67 L HN 0.229 nan 8.230 nan 0.000 0.433 68 L N -0.104 121.107 121.223 -0.019 0.000 2.017 68 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 68 L C 2.526 179.387 176.870 -0.014 0.000 1.073 68 L CA 1.776 56.604 54.840 -0.020 0.000 0.745 68 L CB -0.671 41.378 42.059 -0.017 0.000 0.894 68 L HN 0.225 nan 8.230 nan 0.000 0.432 69 E N -0.936 119.257 120.200 -0.011 0.000 2.072 69 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 69 E C 2.166 178.762 176.600 -0.006 0.000 0.985 69 E CA 1.249 57.644 56.400 -0.009 0.000 0.801 69 E CB -0.103 29.591 29.700 -0.009 0.000 0.750 69 E HN 0.342 nan 8.360 nan 0.000 0.452 70 K N 0.777 121.174 120.400 -0.006 0.000 2.057 70 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 70 K C 2.126 178.723 176.600 -0.004 0.000 1.050 70 K CA 1.601 57.886 56.287 -0.003 0.000 0.935 70 K CB 0.028 32.528 32.500 -0.000 0.000 0.715 70 K HN 0.106 nan 8.250 nan 0.000 0.439 71 S N -0.974 114.721 115.700 -0.008 0.000 2.558 71 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 71 S C 1.323 175.917 174.600 -0.009 0.000 0.975 71 S CA 0.403 58.597 58.200 -0.009 0.000 0.912 71 S CB 0.138 63.329 63.200 -0.015 0.000 0.776 71 S HN 0.522 nan 8.310 nan 0.000 0.526 72 G N 1.535 110.330 108.800 -0.009 0.000 2.203 72 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 72 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 72 G C 0.033 174.927 174.900 -0.011 0.000 1.012 72 G CA 0.408 45.503 45.100 -0.008 0.000 0.749 72 G HN 0.486 nan 8.290 nan 0.000 0.512 73 K N 0.137 120.527 120.400 -0.017 0.000 2.185 73 K HA 0.311 4.631 4.320 -0.000 0.000 0.271 73 K C 0.608 177.195 176.600 -0.022 0.000 1.013 73 K CA -0.330 55.944 56.287 -0.022 0.000 0.943 73 K CB 0.703 33.184 32.500 -0.033 0.000 0.998 73 K HN 0.252 nan 8.250 nan 0.000 0.468 74 Q N 0.785 120.573 119.800 -0.021 0.000 2.243 74 Q HA 0.179 4.519 4.340 -0.000 0.000 0.252 74 Q C 0.891 176.874 176.000 -0.028 0.000 0.909 74 Q CA -0.135 55.656 55.803 -0.020 0.000 0.922 74 Q CB 1.606 30.335 28.738 -0.014 0.000 1.215 74 Q HN 0.733 nan 8.270 nan 0.000 0.427 75 A N 2.641 125.444 122.820 -0.029 0.000 1.958 75 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 75 A C 1.954 179.514 177.584 -0.039 0.000 1.178 75 A CA 2.346 54.360 52.037 -0.040 0.000 0.642 75 A CB -0.502 18.477 19.000 -0.034 0.000 0.816 75 A HN 0.794 nan 8.150 nan 0.000 0.453 76 S N -0.333 115.352 115.700 -0.025 0.000 2.500 76 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 76 S C 1.352 175.943 174.600 -0.014 0.000 0.989 76 S CA 1.274 59.465 58.200 -0.015 0.000 0.951 76 S CB -0.364 62.832 63.200 -0.007 0.000 0.759 76 S HN 0.730 nan 8.310 nan 0.000 0.523 77 E N 0.501 120.686 120.200 -0.025 0.000 2.318 77 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 77 E C 0.016 176.589 176.600 -0.046 0.000 0.998 77 E CA -0.072 56.314 56.400 -0.025 0.000 0.859 77 E CB 0.032 29.715 29.700 -0.027 0.000 0.812 77 E HN 0.491 nan 8.360 nan 0.000 0.492 78 I N 2.435 122.957 120.570 -0.080 0.000 2.710 78 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 78 I C 0.827 176.873 176.117 -0.119 0.000 1.181 78 I CA 0.643 61.853 61.300 -0.150 0.000 1.430 78 I CB 0.230 38.123 38.000 -0.179 0.000 1.367 78 I HN -0.017 nan 8.210 nan 0.000 0.577 79 D N 5.098 125.403 120.400 -0.159 0.000 2.379 79 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 79 D C 0.057 176.246 176.300 -0.185 0.000 1.006 79 D CA 0.999 55.000 54.000 0.001 0.000 0.893 79 D CB 0.530 41.493 40.800 0.272 0.000 1.019 79 D HN 0.518 nan 8.370 nan 0.000 0.503 80 F N -0.569 119.077 119.950 -0.507 0.000 2.654 80 F HA 0.587 5.114 4.527 -0.000 0.000 0.308 80 F C -1.642 173.811 175.800 -0.579 0.000 1.108 80 F CA -1.373 56.072 58.000 -0.925 0.000 0.957 80 F CB 1.148 39.300 39.000 -1.414 0.000 1.309 80 F HN -0.374 nan 8.300 nan 0.000 0.446 81 I N 4.030 124.354 120.570 -0.409 0.000 2.439 81 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 81 I C -1.217 174.724 176.117 -0.294 0.000 1.021 81 I CA -0.618 60.502 61.300 -0.300 0.000 1.091 81 I CB 1.926 39.790 38.000 -0.226 0.000 1.242 81 I HN 0.535 nan 8.210 nan 0.000 0.439 82 L N 6.798 127.890 121.223 -0.219 0.000 2.296 82 L HA 0.595 4.935 4.340 -0.000 0.000 0.286 82 L C -0.572 176.235 176.870 -0.105 0.000 1.023 82 L CA -0.951 53.720 54.840 -0.281 0.000 0.812 82 L CB 1.941 43.867 42.059 -0.222 0.000 1.223 82 L HN 0.263 nan 8.230 nan 0.000 0.421 83 V N 2.766 122.639 119.914 -0.068 0.000 2.357 83 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 83 V C 0.429 176.570 176.094 0.077 0.000 1.018 83 V CA -0.568 61.749 62.300 0.029 0.000 0.841 83 V CB 1.656 33.501 31.823 0.036 0.000 0.991 83 V HN 0.855 nan 8.190 nan 0.000 0.437 84 A N 3.952 126.844 122.820 0.120 0.000 2.343 84 A HA 0.694 5.014 4.320 -0.000 0.000 0.305 84 A C 0.190 177.845 177.584 0.119 0.000 1.308 84 A CA 0.007 52.125 52.037 0.136 0.000 0.949 84 A CB 0.411 19.524 19.000 0.189 0.000 1.148 84 A HN 0.825 nan 8.150 nan 0.000 0.545 85 T N 0.892 115.508 114.554 0.104 0.000 2.942 85 T HA 0.364 4.714 4.350 -0.000 0.000 0.327 85 T C -0.460 174.295 174.700 0.092 0.000 1.360 85 T CA 0.029 62.190 62.100 0.101 0.000 1.055 85 T CB 1.549 70.474 68.868 0.095 0.000 1.261 85 T HN 0.814 nan 8.240 nan 0.000 0.485 86 V N 3.254 123.230 119.914 0.105 0.000 3.432 86 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 86 V C 0.821 176.951 176.094 0.060 0.000 1.464 86 V CA 0.977 63.334 62.300 0.093 0.000 1.046 86 V CB 0.600 32.505 31.823 0.137 0.000 0.887 86 V HN 1.050 nan 8.190 nan 0.000 0.441 87 T N 0.015 114.605 114.554 0.059 0.000 3.514 87 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 87 T C -2.578 172.125 174.700 0.006 0.000 1.466 87 T CA -1.647 60.449 62.100 -0.008 0.000 1.562 87 T CB 0.913 69.764 68.868 -0.029 0.000 0.924 87 T HN 0.250 nan 8.240 nan 0.000 0.678 88 P HA 0.287 nan 4.420 nan 0.000 0.274 88 P C 0.101 177.389 177.300 -0.019 0.000 1.246 88 P CA -0.128 62.990 63.100 0.030 0.000 0.795 88 P CB 1.032 32.767 31.700 0.060 0.000 1.006 89 D N 0.195 120.594 120.400 -0.002 0.000 2.088 89 D HA -0.082 4.558 4.640 -0.000 0.000 0.191 89 D C 0.447 176.534 176.300 -0.355 0.000 0.992 89 D CA 1.876 55.787 54.000 -0.149 0.000 0.831 89 D CB -0.506 40.310 40.800 0.027 0.000 0.973 89 D HN 0.365 nan 8.370 nan 0.000 0.447 90 F N -0.511 119.439 119.950 0.001 0.000 2.618 90 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 90 F C 1.427 177.224 175.800 -0.005 0.000 1.061 90 F CA -1.046 56.950 58.000 -0.006 0.000 0.974 90 F CB 0.745 39.743 39.000 -0.004 0.000 1.310 90 F HN -0.303 nan 8.300 nan 0.000 0.491 91 N N 0.550 119.359 118.700 0.181 0.000 2.270 91 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 91 N C -0.067 175.506 175.510 0.106 0.000 1.016 91 N CA 1.103 54.214 53.050 0.101 0.000 0.870 91 N CB 0.365 38.880 38.487 0.047 0.000 0.979 91 N HN 0.536 nan 8.380 nan 0.000 0.431 92 M N 1.154 120.832 119.600 0.130 0.000 2.277 92 M HA 0.344 4.824 4.480 -0.000 0.000 0.282 92 M C -2.865 173.400 176.300 -0.059 0.000 1.074 92 M CA -1.581 53.744 55.300 0.042 0.000 0.954 92 M CB 2.866 35.469 32.600 0.006 0.000 1.672 92 M HN -0.234 nan 8.290 nan 0.000 0.471 93 P HA 0.199 nan 4.420 nan 0.000 0.272 93 P C -0.672 176.662 177.300 0.057 0.000 1.240 93 P CA -0.165 62.908 63.100 -0.045 0.000 0.791 93 P CB 0.640 32.282 31.700 -0.096 0.000 0.978 94 S N -0.055 115.687 115.700 0.070 0.000 2.576 94 S HA 0.041 4.511 4.470 -0.000 0.000 0.272 94 S C 1.515 176.170 174.600 0.091 0.000 1.352 94 S CA -0.661 57.598 58.200 0.098 0.000 1.021 94 S CB -0.010 63.260 63.200 0.116 0.000 0.887 94 S HN 0.241 nan 8.310 nan 0.000 0.542 95 V N 2.281 122.254 119.914 0.097 0.000 2.392 95 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 95 V C 2.932 179.051 176.094 0.043 0.000 1.059 95 V CA 2.293 64.640 62.300 0.079 0.000 1.051 95 V CB -1.842 30.027 31.823 0.077 0.000 0.658 95 V HN 1.041 nan 8.190 nan 0.000 0.455 96 A N -1.078 121.765 122.820 0.038 0.000 1.917 96 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 96 A C 2.369 179.946 177.584 -0.011 0.000 1.182 96 A CA 2.489 54.525 52.037 -0.002 0.000 0.633 96 A CB -1.165 17.827 19.000 -0.013 0.000 0.819 96 A HN 0.595 nan 8.150 nan 0.000 0.448 97 C N -1.291 118.019 119.300 0.017 0.000 2.446 97 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 97 C C 2.911 177.886 174.990 -0.025 0.000 1.275 97 C CA 1.088 60.108 59.018 0.003 0.000 1.727 97 C CB -1.347 26.404 27.740 0.018 0.000 2.010 97 C HN 0.685 nan 8.230 nan 0.000 0.486 98 Q N 0.085 119.876 119.800 -0.015 0.000 2.096 98 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 98 Q C 2.284 178.232 176.000 -0.087 0.000 0.982 98 Q CA 1.730 57.513 55.803 -0.033 0.000 0.850 98 Q CB -0.273 28.474 28.738 0.015 0.000 0.901 98 Q HN 0.581 nan 8.270 nan 0.000 0.422 99 V N 1.091 120.958 119.914 -0.079 0.000 2.343 99 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 99 V C 2.368 178.371 176.094 -0.152 0.000 1.051 99 V CA 1.901 64.121 62.300 -0.133 0.000 1.036 99 V CB -0.678 31.104 31.823 -0.068 0.000 0.654 99 V HN 0.437 nan 8.190 nan 0.000 0.451 100 Q N 0.389 120.129 119.800 -0.101 0.000 2.170 100 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 100 Q C 2.190 178.136 176.000 -0.090 0.000 0.976 100 Q CA 2.015 57.764 55.803 -0.090 0.000 0.858 100 Q CB -0.359 28.342 28.738 -0.062 0.000 0.907 100 Q HN 0.650 nan 8.270 nan 0.000 0.433 101 G N 0.316 109.059 108.800 -0.094 0.000 2.394 101 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 101 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 101 G C 1.473 176.295 174.900 -0.129 0.000 1.176 101 G CA 0.887 45.933 45.100 -0.090 0.000 0.786 101 G HN 0.475 nan 8.290 nan 0.000 0.533 102 A N 0.825 123.510 122.820 -0.225 0.000 2.067 102 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 102 A C 2.184 179.608 177.584 -0.266 0.000 1.158 102 A CA 1.277 53.107 52.037 -0.345 0.000 0.661 102 A CB -0.415 18.100 19.000 -0.808 0.000 0.801 102 A HN 0.803 nan 8.150 nan 0.000 0.452 103 I N -5.140 115.314 120.570 -0.193 0.000 3.941 103 I HA 0.490 4.660 4.170 -0.000 0.000 0.335 103 I C 1.041 177.126 176.117 -0.052 0.000 1.402 103 I CA 0.317 61.573 61.300 -0.074 0.000 1.112 103 I CB -0.220 37.751 38.000 -0.049 0.000 1.043 103 I HN 0.216 nan 8.210 nan 0.000 0.395 104 G N 2.216 110.980 108.800 -0.060 0.000 2.321 104 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 104 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 104 G C 0.575 175.453 174.900 -0.037 0.000 1.018 104 G CA 0.287 45.364 45.100 -0.040 0.000 0.855 104 G HN 0.938 nan 8.290 nan 0.000 0.507 105 A N 0.626 123.416 122.820 -0.050 0.000 3.030 105 A HA 0.552 4.872 4.320 -0.000 0.000 0.273 105 A C 1.839 179.404 177.584 -0.032 0.000 1.841 105 A CA 1.276 53.283 52.037 -0.050 0.000 1.479 105 A CB -0.567 18.387 19.000 -0.078 0.000 1.048 105 A HN 1.354 nan 8.150 nan 0.000 0.612 106 T N -1.876 112.668 114.554 -0.016 0.000 3.051 106 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 106 T C 0.792 175.504 174.700 0.019 0.000 1.127 106 T CA 1.303 63.403 62.100 -0.000 0.000 1.107 106 T CB 0.008 68.877 68.868 0.002 0.000 0.898 106 T HN 0.486 nan 8.240 nan 0.000 0.517 107 E N 1.030 121.241 120.200 0.019 0.000 2.481 107 E HA 0.466 4.816 4.350 -0.000 0.000 0.198 107 E C 0.473 177.118 176.600 0.075 0.000 1.027 107 E CA -0.036 56.394 56.400 0.049 0.000 0.900 107 E CB 0.600 30.326 29.700 0.043 0.000 0.993 107 E HN 0.691 nan 8.360 nan 0.000 0.482 108 A N 1.283 124.123 122.820 0.032 0.000 2.317 108 A HA 0.582 4.902 4.320 -0.000 0.000 0.327 108 A C -0.203 177.406 177.584 0.043 0.000 1.178 108 A CA -0.751 51.279 52.037 -0.013 0.000 0.817 108 A CB 0.243 19.163 19.000 -0.133 0.000 1.189 108 A HN 0.128 nan 8.150 nan 0.000 0.489 109 F N 0.989 120.959 119.950 0.034 0.000 2.380 109 F HA 0.848 5.375 4.527 -0.000 0.000 0.321 109 F C 0.135 175.955 175.800 0.032 0.000 1.103 109 F CA -0.670 57.355 58.000 0.042 0.000 1.067 109 F CB 1.148 40.182 39.000 0.056 0.000 1.265 109 F HN 0.768 nan 8.300 nan 0.000 0.517 110 A N 2.468 125.409 122.820 0.201 0.000 2.547 110 A HA 0.780 5.100 4.320 -0.000 0.000 0.297 110 A C -1.585 176.128 177.584 0.214 0.000 1.056 110 A CA -0.587 51.452 52.037 0.003 0.000 0.688 110 A CB 0.896 19.878 19.000 -0.030 0.000 1.282 110 A HN 1.312 nan 8.150 nan 0.000 0.400 111 F N -0.507 119.492 119.950 0.082 0.000 2.713 111 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 111 F C -1.287 174.551 175.800 0.063 0.000 1.141 111 F CA -1.066 56.981 58.000 0.078 0.000 0.939 111 F CB 0.811 39.868 39.000 0.095 0.000 1.325 111 F HN 0.352 nan 8.300 nan 0.000 0.453 112 D N 1.670 122.269 120.400 0.332 0.000 2.253 112 D HA 0.565 5.205 4.640 -0.000 0.000 0.249 112 D C -0.435 176.063 176.300 0.330 0.000 1.049 112 D CA 0.038 54.173 54.000 0.225 0.000 0.929 112 D CB 2.139 43.032 40.800 0.156 0.000 1.176 112 D HN 0.551 nan 8.370 nan 0.000 0.437 113 I N 0.689 121.397 120.570 0.229 0.000 2.433 113 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 113 I C -0.001 176.202 176.117 0.143 0.000 1.001 113 I CA -0.625 60.809 61.300 0.224 0.000 1.119 113 I CB 1.863 40.004 38.000 0.234 0.000 1.289 113 I HN 0.093 nan 8.210 nan 0.000 0.438 114 S N 5.073 120.842 115.700 0.115 0.000 2.423 114 S HA 0.701 5.171 4.470 -0.000 0.000 0.317 114 S C 0.153 174.776 174.600 0.038 0.000 1.065 114 S CA -0.192 58.049 58.200 0.068 0.000 1.111 114 S CB 0.590 63.819 63.200 0.048 0.000 0.968 114 S HN 0.767 nan 8.310 nan 0.000 0.474 115 A N 3.762 126.572 122.820 -0.016 0.000 2.519 115 A HA 0.687 5.007 4.320 -0.000 0.000 0.236 115 A C 0.760 178.246 177.584 -0.163 0.000 0.875 115 A CA 0.347 52.293 52.037 -0.152 0.000 1.172 115 A CB -0.868 17.898 19.000 -0.390 0.000 1.211 115 A HN 1.950 nan 8.150 nan 0.000 0.454 116 A N -1.014 121.773 122.820 -0.055 0.000 5.568 116 A HA -0.369 3.951 4.320 -0.000 0.000 0.322 116 A C 1.620 179.139 177.584 -0.109 0.000 1.802 116 A CA 1.362 53.374 52.037 -0.042 0.000 0.727 116 A CB -1.867 17.118 19.000 -0.025 0.000 1.362 116 A HN 1.504 nan 8.150 nan 0.000 0.396 117 C N 0.058 119.238 119.300 -0.200 0.000 2.485 117 C HA 0.255 4.715 4.460 -0.000 0.000 0.283 117 C C 2.470 177.258 174.990 -0.336 0.000 1.478 117 C CA 1.008 59.784 59.018 -0.403 0.000 1.741 117 C CB -1.759 25.402 27.740 -0.964 0.000 1.675 117 C HN 0.633 nan 8.230 nan 0.000 0.573 118 S N 0.268 115.833 115.700 -0.225 0.000 2.540 118 S HA 0.125 4.595 4.470 -0.000 0.000 0.218 118 S C 1.986 176.497 174.600 -0.149 0.000 0.977 118 S CA 0.538 58.629 58.200 -0.182 0.000 0.918 118 S CB 0.153 63.157 63.200 -0.328 0.000 0.806 118 S HN 0.740 nan 8.310 nan 0.000 0.496 119 G N 1.707 110.455 108.800 -0.086 0.000 2.480 119 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 119 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 119 G C 1.142 176.141 174.900 0.165 0.000 1.200 119 G CA 0.807 45.921 45.100 0.023 0.000 0.782 119 G HN 0.502 nan 8.290 nan 0.000 0.554 120 F N 1.405 121.389 119.950 0.056 0.000 2.091 120 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 120 F C 2.775 178.658 175.800 0.138 0.000 1.103 120 F CA 1.658 59.710 58.000 0.087 0.000 1.228 120 F CB -0.504 38.538 39.000 0.069 0.000 0.984 120 F HN 0.018 nan 8.300 nan 0.000 0.477 121 V N -0.814 119.180 119.914 0.132 0.000 2.295 121 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 121 V C 2.188 178.379 176.094 0.161 0.000 1.049 121 V CA 1.969 64.329 62.300 0.100 0.000 1.024 121 V CB -1.113 30.848 31.823 0.230 0.000 0.648 121 V HN 0.322 nan 8.190 nan 0.000 0.447 122 Y N 0.855 121.161 120.300 0.010 0.000 2.128 122 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 122 Y C 2.547 178.436 175.900 -0.019 0.000 1.154 122 Y CA 1.245 59.350 58.100 0.009 0.000 1.149 122 Y CB -1.118 37.363 38.460 0.035 0.000 0.976 122 Y HN 0.206 nan 8.280 nan 0.000 0.505 123 A N -0.931 121.969 122.820 0.133 0.000 1.897 123 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 123 A C 2.216 179.757 177.584 -0.073 0.000 1.181 123 A CA 1.253 53.310 52.037 0.034 0.000 0.620 123 A CB -0.988 18.031 19.000 0.032 0.000 0.821 123 A HN 0.345 nan 8.150 nan 0.000 0.443 124 L N 0.020 121.127 121.223 -0.194 0.000 1.994 124 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 124 L C 2.764 179.578 176.870 -0.093 0.000 1.071 124 L CA 2.370 57.099 54.840 -0.186 0.000 0.745 124 L CB -0.991 40.900 42.059 -0.280 0.000 0.892 124 L HN 0.424 nan 8.230 nan 0.000 0.431 125 S N -1.325 114.349 115.700 -0.043 0.000 2.380 125 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 125 S C 2.046 176.576 174.600 -0.118 0.000 1.043 125 S CA 1.732 59.895 58.200 -0.062 0.000 1.038 125 S CB -0.153 63.017 63.200 -0.050 0.000 0.872 125 S HN 0.361 nan 8.310 nan 0.000 0.456 126 M N 1.003 120.552 119.600 -0.086 0.000 2.229 126 M HA 0.114 4.594 4.480 -0.000 0.000 0.264 126 M C 2.454 178.666 176.300 -0.147 0.000 1.063 126 M CA 1.313 56.565 55.300 -0.079 0.000 1.114 126 M CB -1.900 30.702 32.600 0.002 0.000 1.387 126 M HN 0.501 nan 8.290 nan 0.000 0.420 127 A N -0.509 122.218 122.820 -0.155 0.000 1.968 127 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 127 A C 2.212 179.686 177.584 -0.184 0.000 1.169 127 A CA 1.327 53.267 52.037 -0.162 0.000 0.638 127 A CB -0.515 18.549 19.000 0.108 0.000 0.812 127 A HN 0.468 nan 8.150 nan 0.000 0.446 128 E N 0.479 120.500 120.200 -0.298 0.000 2.051 128 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 128 E C 1.795 178.284 176.600 -0.186 0.000 0.991 128 E CA 1.478 57.648 56.400 -0.383 0.000 0.799 128 E CB -0.109 29.226 29.700 -0.608 0.000 0.748 128 E HN 0.379 nan 8.360 nan 0.000 0.449 129 K N 0.768 121.079 120.400 -0.147 0.000 2.032 129 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 129 K C 2.268 178.831 176.600 -0.061 0.000 1.048 129 K CA 0.958 57.194 56.287 -0.085 0.000 0.927 129 K CB -0.682 31.774 32.500 -0.074 0.000 0.712 129 K HN 0.159 nan 8.250 nan 0.000 0.441 130 L N -0.141 121.019 121.223 -0.106 0.000 1.989 130 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 130 L C 2.226 179.148 176.870 0.087 0.000 1.071 130 L CA 1.270 56.075 54.840 -0.058 0.000 0.749 130 L CB -0.682 41.095 42.059 -0.470 0.000 0.890 130 L HN -0.020 nan 8.230 nan 0.000 0.431 131 V N -0.121 119.819 119.914 0.043 0.000 2.343 131 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 131 V C 2.392 178.498 176.094 0.021 0.000 1.051 131 V CA 1.569 63.931 62.300 0.103 0.000 1.036 131 V CB -0.347 31.533 31.823 0.095 0.000 0.654 131 V HN 0.366 nan 8.190 nan 0.000 0.451 132 L N 0.866 122.078 121.223 -0.018 0.000 2.129 132 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 132 L C 2.650 179.488 176.870 -0.054 0.000 1.087 132 L CA 2.143 56.957 54.840 -0.043 0.000 0.757 132 L CB -0.349 41.696 42.059 -0.022 0.000 0.896 132 L HN 0.646 nan 8.230 nan 0.000 0.434 133 S N -1.123 114.559 115.700 -0.029 0.000 2.447 133 S HA -0.042 4.428 4.470 -0.000 0.000 0.233 133 S C 1.575 176.129 174.600 -0.077 0.000 1.006 133 S CA 0.831 59.005 58.200 -0.043 0.000 0.957 133 S CB -0.016 63.173 63.200 -0.018 0.000 0.773 133 S HN 0.671 nan 8.310 nan 0.000 0.507 134 G N 1.352 110.105 108.800 -0.079 0.000 2.175 134 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 134 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 134 G C 0.962 175.766 174.900 -0.160 0.000 0.982 134 G CA 0.293 45.332 45.100 -0.101 0.000 0.641 134 G HN 0.532 nan 8.290 nan 0.000 0.527 135 R N -1.067 119.269 120.500 -0.272 0.000 2.210 135 R HA 0.292 4.632 4.340 -0.000 0.000 0.203 135 R C 0.051 175.866 176.300 -0.807 0.000 1.010 135 R CA 0.851 56.570 56.100 -0.635 0.000 1.008 135 R CB 0.251 29.966 30.300 -0.975 0.000 0.923 135 R HN 0.514 nan 8.270 nan 0.000 0.469 136 Y N -1.420 118.933 120.300 0.089 0.000 2.534 136 Y HA 0.212 4.762 4.550 -0.000 0.000 0.345 136 Y C 0.330 176.318 175.900 0.147 0.000 1.031 136 Y CA -0.979 57.222 58.100 0.169 0.000 1.022 136 Y CB 2.067 40.699 38.460 0.287 0.000 1.292 136 Y HN -0.311 nan 8.280 nan 0.000 0.459 137 Q N 0.022 119.987 119.800 0.275 0.000 2.342 137 Q HA 0.257 4.597 4.340 -0.000 0.000 0.261 137 Q C -0.474 175.587 176.000 0.101 0.000 0.841 137 Q CA 0.545 56.439 55.803 0.151 0.000 0.969 137 Q CB 1.425 30.208 28.738 0.076 0.000 1.136 137 Q HN 0.640 nan 8.270 nan 0.000 0.528 138 T N 0.167 114.747 114.554 0.045 0.000 2.841 138 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 138 T C -0.439 173.971 174.700 -0.484 0.000 0.991 138 T CA -0.483 61.537 62.100 -0.134 0.000 0.966 138 T CB 1.617 70.424 68.868 -0.102 0.000 0.962 138 T HN 0.212 nan 8.240 nan 0.000 0.438 139 G N 1.829 110.197 108.800 -0.719 0.000 2.690 139 G HA2 0.689 4.649 3.960 -0.000 0.000 0.293 139 G HA3 0.689 4.649 3.960 -0.000 0.000 0.293 139 G C -1.623 172.863 174.900 -0.691 0.000 1.399 139 G CA -0.813 43.437 45.100 -1.417 0.000 0.890 139 G HN 0.696 nan 8.290 nan 0.000 0.485 140 L N 0.612 121.488 121.223 -0.578 0.000 2.317 140 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 140 L C -0.532 176.241 176.870 -0.162 0.000 1.024 140 L CA -1.108 53.574 54.840 -0.263 0.000 0.810 140 L CB 2.084 44.026 42.059 -0.195 0.000 1.240 140 L HN 0.175 nan 8.230 nan 0.000 0.427 141 V N 5.128 125.029 119.914 -0.022 0.000 2.398 141 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 141 V C -0.156 176.069 176.094 0.218 0.000 1.014 141 V CA -0.175 62.167 62.300 0.071 0.000 0.838 141 V CB 1.540 33.399 31.823 0.060 0.000 1.018 141 V HN 0.523 nan 8.190 nan 0.000 0.432 142 I N 3.496 124.164 120.570 0.163 0.000 2.433 142 I HA 0.675 4.845 4.170 -0.000 0.000 0.292 142 I C 0.734 176.965 176.117 0.190 0.000 1.001 142 I CA -0.510 60.885 61.300 0.159 0.000 1.119 142 I CB 2.116 40.158 38.000 0.070 0.000 1.289 142 I HN 0.632 nan 8.210 nan 0.000 0.438 143 G N 3.673 112.565 108.800 0.153 0.000 2.370 143 G HA2 0.689 4.649 3.960 -0.000 0.000 0.317 143 G HA3 0.689 4.649 3.960 -0.000 0.000 0.317 143 G C -0.474 174.453 174.900 0.045 0.000 1.162 143 G CA -0.538 44.633 45.100 0.118 0.000 0.922 143 G HN 0.846 nan 8.290 nan 0.000 0.454 144 G N 0.554 109.401 108.800 0.078 0.000 2.733 144 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 144 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 144 G C -1.782 173.180 174.900 0.104 0.000 1.422 144 G CA -0.521 44.627 45.100 0.080 0.000 0.942 144 G HN 0.581 nan 8.290 nan 0.000 0.510 145 E N -0.078 120.195 120.200 0.121 0.000 2.321 145 E HA 0.560 4.910 4.350 -0.000 0.000 0.281 145 E C -0.491 176.209 176.600 0.168 0.000 0.910 145 E CA -0.647 55.849 56.400 0.160 0.000 0.770 145 E CB 1.764 31.581 29.700 0.195 0.000 1.225 145 E HN 0.587 nan 8.360 nan 0.000 0.417 146 T N 1.322 115.965 114.554 0.148 0.000 3.378 146 T HA 0.283 4.633 4.350 -0.000 0.000 0.359 146 T C 0.386 175.167 174.700 0.136 0.000 1.815 146 T CA -0.458 61.725 62.100 0.139 0.000 1.509 146 T CB -0.452 68.466 68.868 0.083 0.000 1.049 146 T HN 0.372 nan 8.240 nan 0.000 0.705 147 F N 2.373 122.363 119.950 0.067 0.000 2.558 147 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 147 F C 2.466 178.298 175.800 0.055 0.000 1.119 147 F CA 0.900 58.898 58.000 -0.005 0.000 1.451 147 F CB 0.144 39.078 39.000 -0.109 0.000 1.091 147 F HN 0.604 nan 8.300 nan 0.000 0.563 148 S N 0.452 116.340 115.700 0.314 0.000 2.440 148 S HA -0.269 4.201 4.470 -0.000 0.000 0.238 148 S C 1.784 176.614 174.600 0.383 0.000 1.010 148 S CA 1.290 59.785 58.200 0.492 0.000 0.972 148 S CB -0.783 62.709 63.200 0.487 0.000 0.774 148 S HN 0.666 nan 8.310 nan 0.000 0.501 149 K N -0.028 120.446 120.400 0.122 0.000 2.487 149 K HA 0.211 4.531 4.320 -0.000 0.000 0.192 149 K C 1.065 177.642 176.600 -0.038 0.000 1.027 149 K CA 0.244 56.564 56.287 0.056 0.000 1.054 149 K CB -0.073 32.418 32.500 -0.015 0.000 0.824 149 K HN 0.347 nan 8.250 nan 0.000 0.510 150 M N 1.350 120.854 119.600 -0.160 0.000 2.416 150 M HA 0.317 4.797 4.480 -0.000 0.000 0.337 150 M C -0.626 175.536 176.300 -0.230 0.000 1.074 150 M CA -0.054 55.048 55.300 -0.330 0.000 0.968 150 M CB 0.382 32.475 32.600 -0.844 0.000 1.472 150 M HN 0.064 nan 8.290 nan 0.000 0.539 151 L N 0.234 121.384 121.223 -0.122 0.000 2.362 151 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 151 L C -0.095 176.667 176.870 -0.181 0.000 1.002 151 L CA -0.854 53.856 54.840 -0.216 0.000 0.818 151 L CB 1.967 43.738 42.059 -0.481 0.000 1.298 151 L HN -0.075 nan 8.230 nan 0.000 0.420 152 D N 1.324 121.643 120.400 -0.134 0.000 2.402 152 D HA 0.048 4.688 4.640 -0.000 0.000 0.235 152 D C 0.232 176.496 176.300 -0.061 0.000 1.226 152 D CA -0.101 53.880 54.000 -0.030 0.000 0.918 152 D CB 0.432 41.231 40.800 -0.001 0.000 1.043 152 D HN 0.307 nan 8.370 nan 0.000 0.506 153 W N 2.259 123.595 121.300 0.060 0.000 3.109 153 W HA -0.003 4.657 4.660 -0.000 0.000 0.242 153 W C 2.152 178.701 176.519 0.049 0.000 1.318 153 W CA 0.662 58.046 57.345 0.066 0.000 1.491 153 W CB -0.123 29.372 29.460 0.059 0.000 1.120 153 W HN 0.479 nan 8.180 nan 0.000 0.715 154 T N -4.137 110.512 114.554 0.158 0.000 3.051 154 T HA -0.054 4.296 4.350 -0.000 0.000 0.255 154 T C 0.485 175.213 174.700 0.047 0.000 1.085 154 T CA 0.262 62.421 62.100 0.099 0.000 1.109 154 T CB -0.050 68.859 68.868 0.068 0.000 0.921 154 T HN -0.069 nan 8.240 nan 0.000 0.488 155 D N 2.085 122.499 120.400 0.023 0.000 2.441 155 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 155 D C 1.499 177.806 176.300 0.011 0.000 1.156 155 D CA -0.821 53.182 54.000 0.005 0.000 0.896 155 D CB 0.789 41.592 40.800 0.005 0.000 1.028 155 D HN 0.435 nan 8.370 nan 0.000 0.509 156 R N 1.674 122.172 120.500 -0.003 0.000 2.341 156 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 156 R C 0.837 177.255 176.300 0.196 0.000 1.082 156 R CA 0.798 56.916 56.100 0.031 0.000 1.017 156 R CB -0.152 30.015 30.300 -0.221 0.000 0.860 156 R HN 0.165 nan 8.270 nan 0.000 0.473 157 S N 0.384 116.177 115.700 0.156 0.000 2.377 157 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 157 S C 1.855 176.541 174.600 0.144 0.000 1.030 157 S CA 1.491 59.820 58.200 0.215 0.000 0.970 157 S CB 0.196 63.483 63.200 0.146 0.000 0.830 157 S HN 0.719 nan 8.310 nan 0.000 0.473 158 T N -0.896 113.719 114.554 0.102 0.000 2.999 158 T HA 0.415 4.765 4.350 -0.000 0.000 0.247 158 T C 1.859 176.622 174.700 0.105 0.000 1.012 158 T CA 0.497 62.678 62.100 0.134 0.000 1.048 158 T CB -0.283 68.701 68.868 0.195 0.000 1.020 158 T HN 0.226 nan 8.240 nan 0.000 0.478 159 A N 1.990 124.773 122.820 -0.061 0.000 2.067 159 A HA 0.165 4.485 4.320 -0.000 0.000 0.219 159 A C 2.419 179.886 177.584 -0.195 0.000 1.158 159 A CA 1.507 53.319 52.037 -0.375 0.000 0.661 159 A CB -0.984 17.568 19.000 -0.746 0.000 0.801 159 A HN 0.927 nan 8.150 nan 0.000 0.452 160 V N -3.033 116.888 119.914 0.011 0.000 3.380 160 V HA 0.071 4.191 4.120 -0.000 0.000 0.268 160 V C 1.818 177.919 176.094 0.013 0.000 1.168 160 V CA 1.157 63.520 62.300 0.104 0.000 1.156 160 V CB -0.671 31.262 31.823 0.183 0.000 0.785 160 V HN 0.425 nan 8.190 nan 0.000 0.487 161 L N -1.252 119.898 121.223 -0.121 0.000 2.168 161 L HA 0.310 4.650 4.340 -0.000 0.000 0.203 161 L C 0.928 177.537 176.870 -0.434 0.000 1.078 161 L CA 0.704 55.302 54.840 -0.403 0.000 0.780 161 L CB -0.023 41.537 42.059 -0.831 0.000 0.939 161 L HN 0.284 nan 8.230 nan 0.000 0.451 162 F N -0.541 119.422 119.950 0.022 0.000 2.397 162 F HA 0.550 5.077 4.527 -0.000 0.000 0.331 162 F C 0.822 176.715 175.800 0.155 0.000 1.090 162 F CA -0.673 57.361 58.000 0.056 0.000 1.065 162 F CB 1.062 40.093 39.000 0.051 0.000 1.184 162 F HN -0.223 nan 8.300 nan 0.000 0.499 163 G N 0.652 109.640 108.800 0.313 0.000 2.630 163 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 163 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 163 G C -1.606 173.457 174.900 0.271 0.000 1.285 163 G CA -0.729 44.541 45.100 0.283 0.000 0.958 163 G HN 0.436 nan 8.290 nan 0.000 0.479 164 D N -1.018 119.518 120.400 0.227 0.000 2.387 164 D HA 0.723 5.363 4.640 -0.000 0.000 0.255 164 D C 0.629 177.013 176.300 0.141 0.000 1.081 164 D CA 0.803 54.918 54.000 0.191 0.000 0.994 164 D CB 1.747 42.649 40.800 0.170 0.000 1.127 164 D HN 0.971 nan 8.370 nan 0.000 0.513 165 G N -1.474 107.400 108.800 0.123 0.000 2.361 165 G HA2 0.562 4.522 3.960 -0.000 0.000 0.331 165 G HA3 0.562 4.522 3.960 -0.000 0.000 0.331 165 G C -1.830 173.119 174.900 0.082 0.000 1.324 165 G CA -0.114 45.039 45.100 0.089 0.000 0.984 165 G HN 0.720 nan 8.290 nan 0.000 0.586 166 A N -1.190 121.673 122.820 0.072 0.000 2.588 166 A HA 1.281 5.601 4.320 -0.000 0.000 0.290 166 A C -0.187 177.397 177.584 -0.000 0.000 1.136 166 A CA 0.382 52.446 52.037 0.046 0.000 0.681 166 A CB 1.182 20.239 19.000 0.096 0.000 1.282 166 A HN 2.863 nan 8.150 nan 0.000 0.421 167 A N -1.161 121.633 122.820 -0.043 0.000 2.586 167 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 167 A C -0.293 177.220 177.584 -0.118 0.000 1.013 167 A CA 0.388 52.374 52.037 -0.085 0.000 0.707 167 A CB 0.255 19.154 19.000 -0.168 0.000 1.276 167 A HN 2.696 nan 8.150 nan 0.000 0.414 168 G N -1.056 107.710 108.800 -0.055 0.000 2.634 168 G HA2 0.894 4.854 3.960 -0.000 0.000 0.309 168 G HA3 0.894 4.854 3.960 -0.000 0.000 0.309 168 G C -0.838 174.124 174.900 0.104 0.000 1.299 168 G CA 0.460 45.593 45.100 0.055 0.000 0.798 168 G HN 2.265 nan 8.290 nan 0.000 0.490 169 V N -2.230 117.797 119.914 0.187 0.000 3.078 169 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 169 V C -0.560 175.570 176.094 0.061 0.000 1.138 169 V CA -1.126 61.255 62.300 0.135 0.000 1.007 169 V CB 1.780 33.731 31.823 0.213 0.000 1.045 169 V HN 0.908 nan 8.190 nan 0.000 0.432 170 L N 3.981 125.217 121.223 0.022 0.000 2.292 170 L HA 0.677 5.017 4.340 -0.000 0.000 0.284 170 L C -0.374 176.489 176.870 -0.010 0.000 1.065 170 L CA -0.685 54.136 54.840 -0.031 0.000 0.806 170 L CB 1.245 43.281 42.059 -0.037 0.000 1.175 170 L HN 0.920 nan 8.230 nan 0.000 0.431 171 I N 1.882 122.423 120.570 -0.047 0.000 2.474 171 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 171 I C -0.952 175.151 176.117 -0.024 0.000 1.005 171 I CA -0.355 60.949 61.300 0.006 0.000 1.113 171 I CB 1.966 40.005 38.000 0.065 0.000 1.289 171 I HN 0.582 nan 8.210 nan 0.000 0.436 172 E N 4.332 124.536 120.200 0.006 0.000 2.369 172 E HA 0.683 5.033 4.350 -0.000 0.000 0.270 172 E C -0.963 175.655 176.600 0.029 0.000 0.909 172 E CA -1.440 54.963 56.400 0.005 0.000 0.775 172 E CB 2.250 31.944 29.700 -0.010 0.000 1.270 172 E HN 0.852 nan 8.360 nan 0.000 0.445 173 A N 1.034 123.878 122.820 0.040 0.000 2.388 173 A HA 0.670 4.990 4.320 -0.000 0.000 0.257 173 A C -0.479 177.139 177.584 0.055 0.000 1.095 173 A CA 0.117 52.185 52.037 0.053 0.000 0.791 173 A CB 0.520 19.544 19.000 0.040 0.000 1.029 173 A HN 0.568 nan 8.150 nan 0.000 0.489 174 A N 0.919 123.802 122.820 0.105 0.000 2.527 174 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 174 A C 0.542 178.264 177.584 0.230 0.000 1.117 174 A CA -0.473 51.648 52.037 0.140 0.000 0.723 174 A CB 0.743 19.812 19.000 0.116 0.000 1.313 174 A HN 0.737 nan 8.150 nan 0.000 0.411 175 E N 0.150 120.481 120.200 0.218 0.000 2.076 175 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 175 E C 0.672 177.499 176.600 0.379 0.000 0.979 175 E CA 1.658 58.199 56.400 0.235 0.000 0.807 175 E CB -0.437 29.352 29.700 0.149 0.000 0.761 175 E HN 0.770 nan 8.360 nan 0.000 0.454 176 T N 0.992 115.729 114.554 0.304 0.000 2.795 176 T HA 0.360 4.710 4.350 -0.000 0.000 0.282 176 T C -2.670 172.086 174.700 0.093 0.000 0.980 176 T CA -2.438 59.752 62.100 0.151 0.000 1.012 176 T CB 1.944 70.848 68.868 0.060 0.000 0.936 176 T HN -0.212 nan 8.240 nan 0.000 0.457 177 P HA 0.204 nan 4.420 nan 0.000 0.268 177 P C -0.397 176.852 177.300 -0.085 0.000 1.204 177 P CA -0.026 62.776 63.100 -0.498 0.000 0.768 177 P CB 0.793 31.968 31.700 -0.874 0.000 0.842 178 H N 1.256 120.344 119.070 0.031 0.000 2.594 178 H HA 0.296 4.852 4.556 -0.000 0.000 0.274 178 H C 0.122 175.432 175.328 -0.030 0.000 0.982 178 H CA 0.327 56.386 56.048 0.019 0.000 1.228 178 H CB -0.294 29.507 29.762 0.066 0.000 1.447 178 H HN 0.304 nan 8.280 nan 0.000 0.485 179 F N 1.323 121.340 119.950 0.112 0.000 2.438 179 F HA 0.062 4.589 4.527 -0.000 0.000 0.360 179 F C 0.530 176.337 175.800 0.011 0.000 1.118 179 F CA -0.481 57.555 58.000 0.060 0.000 1.164 179 F CB 0.805 39.848 39.000 0.071 0.000 1.131 179 F HN 0.034 nan 8.300 nan 0.000 0.527 180 L N 2.074 123.351 121.223 0.090 0.000 2.130 180 L HA 0.132 4.472 4.340 -0.000 0.000 0.200 180 L C 0.572 177.476 176.870 0.056 0.000 1.075 180 L CA 1.047 55.910 54.840 0.037 0.000 0.768 180 L CB -0.626 41.426 42.059 -0.011 0.000 0.933 180 L HN 0.525 nan 8.230 nan 0.000 0.451 181 N N -0.870 117.868 118.700 0.064 0.000 2.484 181 N HA 0.341 5.081 4.740 -0.000 0.000 0.269 181 N C -1.685 173.867 175.510 0.071 0.000 1.237 181 N CA -0.517 52.567 53.050 0.057 0.000 0.838 181 N CB 1.874 40.381 38.487 0.033 0.000 1.593 181 N HN 0.228 nan 8.380 nan 0.000 0.485 182 E N 0.053 120.288 120.200 0.058 0.000 2.390 182 E HA 0.470 4.820 4.350 -0.000 0.000 0.277 182 E C -1.513 175.105 176.600 0.029 0.000 0.939 182 E CA -0.864 55.570 56.400 0.057 0.000 0.769 182 E CB 2.481 32.218 29.700 0.061 0.000 1.251 182 E HN 0.314 nan 8.360 nan 0.000 0.450 183 K N 3.299 123.717 120.400 0.031 0.000 2.637 183 K HA 0.357 4.677 4.320 -0.000 0.000 0.248 183 K C -1.516 175.066 176.600 -0.030 0.000 0.971 183 K CA -0.520 55.767 56.287 0.001 0.000 0.858 183 K CB 1.081 33.599 32.500 0.030 0.000 1.170 183 K HN 0.555 nan 8.250 nan 0.000 0.443 184 L N 3.795 124.954 121.223 -0.106 0.000 2.307 184 L HA 0.501 4.841 4.340 -0.000 0.000 0.284 184 L C -0.216 176.497 176.870 -0.262 0.000 1.023 184 L CA -0.778 53.959 54.840 -0.172 0.000 0.810 184 L CB 1.685 43.532 42.059 -0.353 0.000 1.231 184 L HN 0.566 nan 8.230 nan 0.000 0.423 185 Q N 1.873 121.428 119.800 -0.409 0.000 2.495 185 Q HA 0.895 5.235 4.340 -0.000 0.000 0.287 185 Q C -1.275 174.294 176.000 -0.719 0.000 1.078 185 Q CA -0.942 54.432 55.803 -0.714 0.000 0.793 185 Q CB 3.158 31.119 28.738 -1.296 0.000 1.459 185 Q HN 0.762 nan 8.270 nan 0.000 0.422 186 A N 0.842 123.314 122.820 -0.581 0.000 2.606 186 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 186 A C -1.898 175.695 177.584 0.015 0.000 1.082 186 A CA -0.467 51.452 52.037 -0.197 0.000 0.685 186 A CB 1.910 20.917 19.000 0.013 0.000 1.284 186 A HN 0.655 nan 8.150 nan 0.000 0.408 187 D N 0.862 121.418 120.400 0.259 0.000 2.381 187 D HA 0.394 5.034 4.640 -0.000 0.000 0.245 187 D C 0.857 177.272 176.300 0.191 0.000 1.297 187 D CA 0.441 54.598 54.000 0.263 0.000 0.931 187 D CB 0.586 41.618 40.800 0.388 0.000 1.334 187 D HN 0.675 nan 8.370 nan 0.000 0.535 188 G N 1.340 110.246 108.800 0.176 0.000 2.882 188 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.206 188 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.206 188 G C 0.915 175.967 174.900 0.253 0.000 1.155 188 G CA 0.172 45.411 45.100 0.232 0.000 0.800 188 G HN 0.450 nan 8.290 nan 0.000 0.524 189 Q N -0.387 119.501 119.800 0.146 0.000 2.444 189 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 189 Q C 1.382 177.373 176.000 -0.015 0.000 0.948 189 Q CA 0.245 56.093 55.803 0.075 0.000 0.946 189 Q CB 0.324 29.098 28.738 0.059 0.000 1.027 189 Q HN 0.384 nan 8.270 nan 0.000 0.513 190 R N -0.074 120.428 120.500 0.002 0.000 2.590 190 R HA 0.063 4.403 4.340 -0.000 0.000 0.410 190 R C 1.244 177.521 176.300 -0.038 0.000 1.010 190 R CA -0.233 55.818 56.100 -0.082 0.000 1.155 190 R CB 0.254 30.493 30.300 -0.101 0.000 1.455 190 R HN 0.394 nan 8.270 nan 0.000 0.567 191 W N -0.038 121.259 121.300 -0.006 0.000 2.468 191 W HA -0.049 4.611 4.660 -0.000 0.000 0.262 191 W C 0.885 177.410 176.519 0.010 0.000 1.241 191 W CA 0.799 58.147 57.345 0.006 0.000 1.232 191 W CB -0.341 29.134 29.460 0.025 0.000 1.124 191 W HN -0.004 nan 8.180 nan 0.000 0.597 192 A N 1.778 124.392 122.820 -0.343 0.000 2.121 192 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 192 A C 2.287 179.842 177.584 -0.049 0.000 1.154 192 A CA 1.956 53.763 52.037 -0.383 0.000 0.679 192 A CB -0.858 17.783 19.000 -0.598 0.000 0.795 192 A HN 0.369 nan 8.150 nan 0.000 0.458 193 A N -1.694 121.118 122.820 -0.014 0.000 2.015 193 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 193 A C 0.736 178.369 177.584 0.081 0.000 1.163 193 A CA 1.350 53.396 52.037 0.014 0.000 0.646 193 A CB -0.124 18.865 19.000 -0.018 0.000 0.806 193 A HN 0.926 nan 8.150 nan 0.000 0.448 194 L N 0.319 121.623 121.223 0.134 0.000 2.666 194 L HA 0.396 4.736 4.340 -0.000 0.000 0.258 194 L C -0.527 176.457 176.870 0.189 0.000 0.991 194 L CA 0.469 55.401 54.840 0.153 0.000 0.916 194 L CB 1.287 43.429 42.059 0.138 0.000 1.199 194 L HN 0.238 nan 8.230 nan 0.000 0.439 195 T N 0.325 114.994 114.554 0.191 0.000 2.900 195 T HA 0.966 5.316 4.350 -0.000 0.000 0.295 195 T C -0.473 174.327 174.700 0.166 0.000 1.044 195 T CA -0.119 62.102 62.100 0.202 0.000 0.995 195 T CB 2.008 71.029 68.868 0.255 0.000 1.072 195 T HN 0.856 nan 8.240 nan 0.000 0.473 196 S N 0.159 115.942 115.700 0.138 0.000 2.547 196 S HA 0.715 5.185 4.470 -0.000 0.000 0.270 196 S C 0.558 175.181 174.600 0.038 0.000 1.150 196 S CA -0.107 58.139 58.200 0.077 0.000 0.850 196 S CB 1.071 64.305 63.200 0.056 0.000 1.118 196 S HN 2.547 nan 8.310 nan 0.000 0.461 197 G N 0.431 109.236 108.800 0.007 0.000 2.130 197 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 197 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 197 G C -0.196 174.716 174.900 0.019 0.000 0.999 197 G CA 0.042 45.129 45.100 -0.021 0.000 0.686 197 G HN 1.416 nan 8.290 nan 0.000 0.515 198 Y N 1.287 121.567 120.300 -0.032 0.000 2.652 198 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 198 Y C 0.827 176.706 175.900 -0.035 0.000 1.254 198 Y CA 1.274 59.358 58.100 -0.028 0.000 1.480 198 Y CB 1.006 39.468 38.460 0.003 0.000 1.345 198 Y HN 0.476 nan 8.280 nan 0.000 0.617 199 T N 7.366 121.488 114.554 -0.719 0.000 3.031 199 T HA 0.478 4.828 4.350 -0.000 0.000 0.305 199 T C -0.850 173.495 174.700 -0.591 0.000 0.985 199 T CA -0.922 60.918 62.100 -0.433 0.000 1.008 199 T CB -0.395 68.307 68.868 -0.276 0.000 1.005 199 T HN 0.624 nan 8.240 nan 0.000 0.444 200 I N 3.124 123.564 120.570 -0.216 0.000 2.529 200 I HA 0.420 4.590 4.170 -0.000 0.000 0.284 200 I C 0.505 176.531 176.117 -0.151 0.000 1.082 200 I CA -0.827 60.433 61.300 -0.066 0.000 1.406 200 I CB 0.531 38.617 38.000 0.144 0.000 1.405 200 I HN 0.508 nan 8.210 nan 0.000 0.548 201 N N 5.931 124.470 118.700 -0.269 0.000 2.415 201 N HA 0.060 4.800 4.740 -0.000 0.000 0.250 201 N C -0.194 175.232 175.510 -0.140 0.000 1.127 201 N CA -0.091 52.750 53.050 -0.347 0.000 0.945 201 N CB 0.415 38.423 38.487 -0.799 0.000 1.196 201 N HN 0.613 nan 8.380 nan 0.000 0.499 202 E N 0.930 121.120 120.200 -0.017 0.000 2.542 202 E HA 0.061 4.411 4.350 -0.000 0.000 0.224 202 E C 0.001 176.653 176.600 0.087 0.000 1.110 202 E CA -0.408 56.038 56.400 0.076 0.000 1.350 202 E CB -0.022 29.715 29.700 0.061 0.000 1.302 202 E HN 0.553 nan 8.360 nan 0.000 0.435 203 S N 1.223 116.990 115.700 0.111 0.000 2.593 203 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 203 S C -1.100 173.608 174.600 0.180 0.000 1.334 203 S CA -1.100 57.201 58.200 0.167 0.000 1.015 203 S CB 0.964 64.300 63.200 0.226 0.000 0.912 203 S HN -0.031 nan 8.310 nan 0.000 0.541 204 P HA -0.020 nan 4.420 nan 0.000 0.228 204 P C 0.518 177.703 177.300 -0.191 0.000 1.151 204 P CA 1.031 64.065 63.100 -0.110 0.000 0.770 204 P CB -0.200 31.327 31.700 -0.289 0.000 0.786 205 F N -2.881 117.111 119.950 0.070 0.000 2.746 205 F HA 0.163 4.690 4.527 -0.000 0.000 0.297 205 F C 1.206 177.064 175.800 0.096 0.000 1.113 205 F CA -0.531 57.508 58.000 0.066 0.000 1.367 205 F CB -0.411 38.624 39.000 0.059 0.000 1.111 205 F HN -0.210 nan 8.300 nan 0.000 0.590 206 Y N 3.395 123.783 120.300 0.146 0.000 2.359 206 Y HA 0.160 4.710 4.550 -0.000 0.000 0.334 206 Y C 1.104 177.006 175.900 0.002 0.000 1.058 206 Y CA -1.099 57.040 58.100 0.065 0.000 1.244 206 Y CB 0.490 38.980 38.460 0.051 0.000 1.187 206 Y HN 0.214 nan 8.280 nan 0.000 0.510 207 Q N 3.790 123.256 119.800 -0.557 0.000 2.157 207 Q HA 0.351 4.691 4.340 -0.000 0.000 0.229 207 Q C 0.347 175.825 176.000 -0.869 0.000 0.827 207 Q CA -0.240 55.270 55.803 -0.488 0.000 1.055 207 Q CB 0.552 29.132 28.738 -0.263 0.000 1.157 207 Q HN 0.765 nan 8.270 nan 0.000 0.482 208 G N 0.652 108.587 108.800 -1.443 0.000 2.547 208 G HA2 0.388 4.348 3.960 -0.000 0.000 0.291 208 G HA3 0.388 4.348 3.960 -0.000 0.000 0.291 208 G C -1.249 173.279 174.900 -0.620 0.000 1.211 208 G CA -0.530 43.933 45.100 -1.061 0.000 0.950 208 G HN 0.458 nan 8.290 nan 0.000 0.504 209 H N 0.039 119.139 119.070 0.049 0.000 2.854 209 H HA 0.381 4.937 4.556 -0.000 0.000 0.275 209 H C -0.427 174.976 175.328 0.126 0.000 1.198 209 H CA -0.527 55.574 56.048 0.089 0.000 1.489 209 H CB 1.170 30.953 29.762 0.034 0.000 1.519 209 H HN 0.116 nan 8.280 nan 0.000 0.503 210 K N 2.658 123.214 120.400 0.260 0.000 2.397 210 K HA 0.284 4.604 4.320 -0.000 0.000 0.253 210 K C -0.475 176.205 176.600 0.132 0.000 0.932 210 K CA -1.047 55.349 56.287 0.182 0.000 0.795 210 K CB 2.548 35.192 32.500 0.239 0.000 1.159 210 K HN 0.415 nan 8.250 nan 0.000 0.424 211 Q N 0.432 120.261 119.800 0.049 0.000 2.260 211 Q HA 0.479 4.819 4.340 -0.000 0.000 0.242 211 Q C -0.264 175.718 176.000 -0.030 0.000 0.932 211 Q CA -0.321 55.500 55.803 0.030 0.000 0.891 211 Q CB 1.643 30.388 28.738 0.012 0.000 1.222 211 Q HN 0.754 nan 8.270 nan 0.000 0.453 212 A N 0.942 123.788 122.820 0.042 0.000 3.426 212 A HA 0.272 4.592 4.320 -0.000 0.000 0.222 212 A C -0.229 177.432 177.584 0.129 0.000 1.090 212 A CA -0.532 51.575 52.037 0.117 0.000 1.026 212 A CB -0.230 19.029 19.000 0.432 0.000 1.342 212 A HN 0.609 nan 8.150 nan 0.000 0.695 213 S N 0.544 116.283 115.700 0.066 0.000 2.552 213 S HA 0.169 4.639 4.470 -0.000 0.000 0.289 213 S C 0.995 175.640 174.600 0.076 0.000 1.304 213 S CA 0.336 58.571 58.200 0.058 0.000 1.063 213 S CB 0.831 64.052 63.200 0.036 0.000 0.848 213 S HN 0.758 nan 8.310 nan 0.000 0.499 214 K N 1.008 121.440 120.400 0.052 0.000 2.366 214 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 214 K C 0.555 177.149 176.600 -0.011 0.000 1.044 214 K CA 0.527 56.833 56.287 0.031 0.000 0.973 214 K CB -0.802 31.690 32.500 -0.014 0.000 0.767 214 K HN 0.742 nan 8.250 nan 0.000 0.475 215 T N 0.695 115.245 114.554 -0.007 0.000 2.928 215 T HA 0.120 4.470 4.350 -0.000 0.000 0.305 215 T C 0.395 175.098 174.700 0.005 0.000 1.035 215 T CA -0.893 61.191 62.100 -0.027 0.000 1.145 215 T CB 0.784 69.646 68.868 -0.009 0.000 0.963 215 T HN 0.322 nan 8.240 nan 0.000 0.545 216 L N 2.379 123.606 121.223 0.006 0.000 2.573 216 L HA 0.083 4.423 4.340 -0.000 0.000 0.290 216 L C 0.052 176.976 176.870 0.090 0.000 1.247 216 L CA 0.300 55.193 54.840 0.089 0.000 0.876 216 L CB 0.265 42.431 42.059 0.179 0.000 1.123 216 L HN 0.663 nan 8.230 nan 0.000 0.505 217 Q N 6.915 126.780 119.800 0.108 0.000 2.331 217 Q HA 0.400 4.740 4.340 -0.000 0.000 0.267 217 Q C -1.070 175.001 176.000 0.118 0.000 1.006 217 Q CA -0.387 55.474 55.803 0.098 0.000 0.818 217 Q CB 2.352 31.138 28.738 0.081 0.000 1.276 217 Q HN 0.773 nan 8.270 nan 0.000 0.450 218 M N 2.281 121.951 119.600 0.116 0.000 2.106 218 M HA 0.302 4.782 4.480 -0.000 0.000 0.288 218 M C -1.101 175.260 176.300 0.102 0.000 0.941 218 M CA -0.259 55.120 55.300 0.130 0.000 0.934 218 M CB 1.321 34.026 32.600 0.175 0.000 1.551 218 M HN 0.417 nan 8.290 nan 0.000 0.437 219 E N 3.785 124.038 120.200 0.088 0.000 1.865 219 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 219 E C 1.070 177.724 176.600 0.089 0.000 1.177 219 E CA -0.152 56.288 56.400 0.068 0.000 0.932 219 E CB 0.735 30.460 29.700 0.041 0.000 1.066 219 E HN 1.026 nan 8.360 nan 0.000 0.405 220 G N 3.826 112.677 108.800 0.084 0.000 2.514 220 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.217 220 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.217 220 G C 1.541 176.517 174.900 0.127 0.000 1.198 220 G CA 1.099 46.258 45.100 0.098 0.000 0.780 220 G HN 0.516 nan 8.290 nan 0.000 0.565 221 R N -0.128 120.420 120.500 0.079 0.000 2.153 221 R HA 0.190 4.530 4.340 -0.000 0.000 0.218 221 R C 2.424 178.812 176.300 0.147 0.000 1.072 221 R CA 1.547 57.706 56.100 0.097 0.000 0.990 221 R CB -0.522 29.787 30.300 0.016 0.000 0.889 221 R HN 0.232 nan 8.270 nan 0.000 0.452 222 S N 2.014 117.778 115.700 0.107 0.000 2.359 222 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 222 S C 2.018 176.716 174.600 0.162 0.000 1.035 222 S CA 1.740 59.999 58.200 0.098 0.000 1.018 222 S CB -0.366 62.863 63.200 0.049 0.000 0.876 222 S HN 0.596 nan 8.310 nan 0.000 0.448 223 I N -1.879 118.812 120.570 0.202 0.000 2.876 223 I HA 0.109 4.279 4.170 -0.000 0.000 0.264 223 I C 2.072 178.364 176.117 0.292 0.000 1.204 223 I CA 0.789 62.280 61.300 0.318 0.000 1.485 223 I CB -0.434 37.743 38.000 0.295 0.000 1.103 223 I HN 0.100 nan 8.210 nan 0.000 0.446 224 F N 2.997 123.001 119.950 0.090 0.000 2.084 224 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 224 F C 2.165 177.934 175.800 -0.052 0.000 1.111 224 F CA 1.969 59.973 58.000 0.007 0.000 1.224 224 F CB -0.180 38.815 39.000 -0.008 0.000 0.991 224 F HN 0.028 nan 8.300 nan 0.000 0.471 225 D N -0.052 120.470 120.400 0.203 0.000 2.144 225 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 225 D C 2.120 178.383 176.300 -0.060 0.000 0.984 225 D CA 1.481 55.520 54.000 0.066 0.000 0.834 225 D CB -0.830 40.034 40.800 0.106 0.000 0.955 225 D HN 0.418 nan 8.370 nan 0.000 0.465 226 F N 1.854 121.721 119.950 -0.137 0.000 2.065 226 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 226 F C 2.221 177.794 175.800 -0.379 0.000 1.112 226 F CA 2.135 59.994 58.000 -0.235 0.000 1.212 226 F CB -0.103 38.787 39.000 -0.183 0.000 0.975 226 F HN -0.050 nan 8.300 nan 0.000 0.476 227 A N 1.502 123.741 122.820 -0.969 0.000 1.865 227 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 227 A C 2.174 179.198 177.584 -0.933 0.000 1.191 227 A CA 1.963 53.241 52.037 -1.266 0.000 0.623 227 A CB -1.132 17.256 19.000 -1.019 0.000 0.826 227 A HN 0.507 nan 8.150 nan 0.000 0.444 228 I N -0.137 120.018 120.570 -0.692 0.000 2.208 228 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 228 I C 2.379 178.260 176.117 -0.393 0.000 1.097 228 I CA 1.884 62.879 61.300 -0.509 0.000 1.363 228 I CB -1.175 36.589 38.000 -0.393 0.000 1.051 228 I HN 0.429 nan 8.210 nan 0.000 0.413 229 K N 0.736 120.915 120.400 -0.369 0.000 1.991 229 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 229 K C 1.770 178.182 176.600 -0.313 0.000 1.038 229 K CA 1.254 57.384 56.287 -0.262 0.000 0.943 229 K CB 0.008 32.407 32.500 -0.169 0.000 0.736 229 K HN 0.177 nan 8.250 nan 0.000 0.440 230 D N 0.573 120.685 120.400 -0.481 0.000 2.144 230 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 230 D C 2.018 178.010 176.300 -0.514 0.000 0.978 230 D CA 0.888 54.578 54.000 -0.518 0.000 0.833 230 D CB 0.051 40.298 40.800 -0.922 0.000 0.961 230 D HN 0.023 nan 8.370 nan 0.000 0.470 231 V N 1.178 120.659 119.914 -0.722 0.000 2.295 231 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 231 V C 2.594 178.595 176.094 -0.155 0.000 1.049 231 V CA 1.528 63.585 62.300 -0.405 0.000 1.024 231 V CB -0.650 30.797 31.823 -0.628 0.000 0.648 231 V HN 0.116 nan 8.190 nan 0.000 0.447 232 S N -0.521 115.053 115.700 -0.211 0.000 2.372 232 S HA -0.335 4.135 4.470 -0.000 0.000 0.227 232 S C 2.036 176.624 174.600 -0.020 0.000 1.044 232 S CA 2.063 60.204 58.200 -0.098 0.000 1.050 232 S CB -0.443 62.679 63.200 -0.130 0.000 0.901 232 S HN 0.675 nan 8.310 nan 0.000 0.447 233 Q N 1.299 121.088 119.800 -0.018 0.000 2.224 233 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 233 Q C 1.998 178.060 176.000 0.103 0.000 0.970 233 Q CA 1.041 56.870 55.803 0.043 0.000 0.865 233 Q CB -0.391 28.380 28.738 0.055 0.000 0.922 233 Q HN 0.630 nan 8.270 nan 0.000 0.445 234 N N 0.280 119.074 118.700 0.156 0.000 2.135 234 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 234 N C 2.040 177.639 175.510 0.149 0.000 1.027 234 N CA 0.981 54.166 53.050 0.226 0.000 0.849 234 N CB -0.071 38.668 38.487 0.419 0.000 1.002 234 N HN 0.272 nan 8.380 nan 0.000 0.425 235 I N 1.202 121.845 120.570 0.122 0.000 2.286 235 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 235 I C 2.136 178.296 176.117 0.072 0.000 1.115 235 I CA 0.807 62.167 61.300 0.100 0.000 1.392 235 I CB -0.149 37.916 38.000 0.109 0.000 1.065 235 I HN 0.182 nan 8.210 nan 0.000 0.418 236 L N 0.390 121.650 121.223 0.063 0.000 2.291 236 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 236 L C 2.584 179.480 176.870 0.043 0.000 1.120 236 L CA 1.087 55.955 54.840 0.046 0.000 0.799 236 L CB -0.417 41.665 42.059 0.037 0.000 0.925 236 L HN 0.342 nan 8.230 nan 0.000 0.446 237 S N -0.815 114.918 115.700 0.056 0.000 2.555 237 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 237 S C 1.645 176.270 174.600 0.041 0.000 0.978 237 S CA 0.500 58.729 58.200 0.050 0.000 0.934 237 S CB -0.109 63.129 63.200 0.062 0.000 0.766 237 S HN 0.398 nan 8.310 nan 0.000 0.533 238 L N 0.637 121.885 121.223 0.041 0.000 2.445 238 L HA 0.377 4.717 4.340 -0.000 0.000 0.207 238 L C 0.697 177.576 176.870 0.016 0.000 1.053 238 L CA 0.163 55.021 54.840 0.031 0.000 0.841 238 L CB 0.297 42.379 42.059 0.038 0.000 1.074 238 L HN 0.409 nan 8.230 nan 0.000 0.479 239 V N -3.706 116.216 119.914 0.015 0.000 3.181 239 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 239 V C -0.537 175.560 176.094 0.004 0.000 1.214 239 V CA -0.419 61.881 62.300 0.000 0.000 1.053 239 V CB 1.674 33.487 31.823 -0.017 0.000 1.069 239 V HN 0.192 nan 8.190 nan 0.000 0.441 240 T N -2.965 111.586 114.554 -0.004 0.000 2.864 240 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 240 T C 0.482 175.175 174.700 -0.013 0.000 1.082 240 T CA 0.423 62.523 62.100 -0.000 0.000 1.009 240 T CB 1.609 70.477 68.868 0.001 0.000 1.234 240 T HN 0.886 nan 8.240 nan 0.000 0.526 241 D N 0.073 120.469 120.400 -0.006 0.000 2.203 241 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 241 D C 1.741 178.019 176.300 -0.036 0.000 0.997 241 D CA 1.836 55.825 54.000 -0.018 0.000 0.863 241 D CB 0.016 40.815 40.800 -0.003 0.000 0.928 241 D HN 0.707 nan 8.370 nan 0.000 0.458 242 E N -1.145 119.039 120.200 -0.027 0.000 2.110 242 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 242 E C 1.086 177.663 176.600 -0.038 0.000 0.988 242 E CA 1.483 57.865 56.400 -0.030 0.000 0.804 242 E CB -0.002 29.685 29.700 -0.021 0.000 0.745 242 E HN 0.422 nan 8.360 nan 0.000 0.458 243 T N -1.544 112.988 114.554 -0.037 0.000 3.275 243 T HA 0.395 4.745 4.350 -0.000 0.000 0.265 243 T C -0.268 174.401 174.700 -0.052 0.000 0.978 243 T CA -0.519 61.557 62.100 -0.040 0.000 0.923 243 T CB 0.491 69.342 68.868 -0.028 0.000 1.126 243 T HN -0.055 nan 8.240 nan 0.000 0.538 244 V N -0.214 119.656 119.914 -0.073 0.000 2.891 244 V HA 0.404 4.524 4.120 -0.000 0.000 0.304 244 V C -1.043 174.966 176.094 -0.142 0.000 1.171 244 V CA -0.682 61.560 62.300 -0.096 0.000 0.943 244 V CB 2.419 34.174 31.823 -0.113 0.000 1.037 244 V HN 0.226 nan 8.190 nan 0.000 0.427 245 D N 3.620 123.935 120.400 -0.141 0.000 2.338 245 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 245 D C -0.647 175.322 176.300 -0.551 0.000 0.967 245 D CA 1.446 55.285 54.000 -0.268 0.000 0.896 245 D CB 0.624 41.373 40.800 -0.084 0.000 1.028 245 D HN 0.553 nan 8.370 nan 0.000 0.493 246 Y N -0.678 119.558 120.300 -0.106 0.000 2.571 246 Y HA 0.448 4.998 4.550 -0.000 0.000 0.341 246 Y C -1.005 174.779 175.900 -0.193 0.000 1.076 246 Y CA -1.084 56.934 58.100 -0.135 0.000 1.029 246 Y CB 1.739 40.152 38.460 -0.077 0.000 1.308 246 Y HN -0.330 nan 8.280 nan 0.000 0.461 247 L N 3.280 124.430 121.223 -0.122 0.000 2.381 247 L HA 0.524 4.864 4.340 -0.000 0.000 0.274 247 L C -1.117 175.727 176.870 -0.044 0.000 0.988 247 L CA -0.339 54.381 54.840 -0.199 0.000 0.824 247 L CB 1.649 43.348 42.059 -0.600 0.000 1.263 247 L HN 0.429 nan 8.230 nan 0.000 0.410 248 L N 4.591 125.835 121.223 0.034 0.000 2.264 248 L HA 0.492 4.832 4.340 -0.000 0.000 0.287 248 L C -0.821 176.133 176.870 0.140 0.000 1.039 248 L CA -0.435 54.455 54.840 0.083 0.000 0.829 248 L CB 1.093 43.195 42.059 0.071 0.000 1.211 248 L HN 0.395 nan 8.230 nan 0.000 0.427 249 L N 2.308 123.642 121.223 0.187 0.000 2.331 249 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 249 L C 0.214 177.193 176.870 0.182 0.000 1.022 249 L CA -0.587 54.414 54.840 0.268 0.000 0.812 249 L CB 1.068 43.364 42.059 0.396 0.000 1.257 249 L HN 0.367 nan 8.230 nan 0.000 0.435 250 H N 2.892 121.966 119.070 0.008 0.000 3.173 250 H HA -0.046 4.510 4.556 -0.000 0.000 0.311 250 H C -0.515 174.763 175.328 -0.083 0.000 0.972 250 H CA 0.582 56.500 56.048 -0.217 0.000 1.384 250 H CB 0.506 29.790 29.762 -0.797 0.000 1.349 250 H HN 0.318 nan 8.280 nan 0.000 0.582 251 Q N 5.039 124.484 119.800 -0.592 0.000 2.566 251 Q HA 0.263 4.603 4.340 -0.000 0.000 0.221 251 Q C 0.476 176.158 176.000 -0.531 0.000 1.195 251 Q CA 0.314 55.892 55.803 -0.374 0.000 0.967 251 Q CB 1.118 29.726 28.738 -0.218 0.000 1.337 251 Q HN 0.785 nan 8.270 nan 0.000 0.553 252 A N 2.537 125.165 122.820 -0.319 0.000 1.924 252 A HA 0.063 4.383 4.320 -0.000 0.000 0.211 252 A C 0.775 178.320 177.584 -0.065 0.000 1.198 252 A CA 0.578 52.537 52.037 -0.131 0.000 0.657 252 A CB 0.530 19.669 19.000 0.231 0.000 0.852 252 A HN 0.615 nan 8.150 nan 0.000 0.454 253 N N -1.340 117.353 118.700 -0.011 0.000 3.186 253 N HA -0.037 4.703 4.740 -0.000 0.000 0.230 253 N C 0.057 175.572 175.510 0.008 0.000 1.062 253 N CA 0.289 53.336 53.050 -0.005 0.000 1.084 253 N CB 1.213 39.739 38.487 0.064 0.000 1.662 253 N HN 0.068 nan 8.380 nan 0.000 0.627 254 V N 5.115 125.017 119.914 -0.021 0.000 2.453 254 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 254 V C 2.194 178.276 176.094 -0.021 0.000 1.068 254 V CA 2.000 64.287 62.300 -0.022 0.000 1.070 254 V CB -0.269 31.535 31.823 -0.031 0.000 0.664 254 V HN 0.654 nan 8.190 nan 0.000 0.461 255 R N -0.514 119.999 120.500 0.022 0.000 2.152 255 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 255 R C 2.133 178.451 176.300 0.029 0.000 1.117 255 R CA 1.835 57.976 56.100 0.068 0.000 0.981 255 R CB -0.374 30.027 30.300 0.168 0.000 0.870 255 R HN 0.524 nan 8.270 nan 0.000 0.451 256 I N 0.356 120.892 120.570 -0.056 0.000 2.353 256 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 256 I C 2.116 178.076 176.117 -0.262 0.000 1.119 256 I CA 1.160 62.267 61.300 -0.322 0.000 1.417 256 I CB -0.083 37.720 38.000 -0.328 0.000 1.078 256 I HN 0.119 nan 8.210 nan 0.000 0.421 257 I N 0.562 121.037 120.570 -0.158 0.000 2.394 257 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 257 I C 1.896 177.806 176.117 -0.345 0.000 1.136 257 I CA 1.124 62.296 61.300 -0.214 0.000 1.425 257 I CB -0.380 37.572 38.000 -0.081 0.000 1.079 257 I HN 0.233 nan 8.210 nan 0.000 0.425 258 D N 1.065 121.333 120.400 -0.219 0.000 2.097 258 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 258 D C 2.174 178.341 176.300 -0.221 0.000 0.984 258 D CA 1.074 54.952 54.000 -0.203 0.000 0.826 258 D CB -0.150 40.588 40.800 -0.103 0.000 0.973 258 D HN 0.203 nan 8.370 nan 0.000 0.460 259 K N 0.467 120.751 120.400 -0.193 0.000 2.097 259 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 259 K C 2.347 178.805 176.600 -0.237 0.000 1.050 259 K CA 0.319 56.498 56.287 -0.179 0.000 0.938 259 K CB -0.047 32.359 32.500 -0.156 0.000 0.718 259 K HN 0.254 nan 8.250 nan 0.000 0.442 260 I N 1.107 121.487 120.570 -0.318 0.000 2.252 260 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 260 I C 2.510 178.437 176.117 -0.316 0.000 1.102 260 I CA 0.808 61.923 61.300 -0.308 0.000 1.385 260 I CB -0.412 37.401 38.000 -0.311 0.000 1.064 260 I HN 0.060 nan 8.210 nan 0.000 0.414 261 A N 1.179 123.654 122.820 -0.576 0.000 1.892 261 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 261 A C 2.371 179.846 177.584 -0.183 0.000 1.188 261 A CA 1.774 53.491 52.037 -0.533 0.000 0.631 261 A CB -0.649 17.948 19.000 -0.673 0.000 0.822 261 A HN 0.357 nan 8.150 nan 0.000 0.447 262 R N -0.893 119.504 120.500 -0.172 0.000 2.092 262 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 262 R C 2.311 178.569 176.300 -0.071 0.000 1.119 262 R CA 1.545 57.587 56.100 -0.096 0.000 0.970 262 R CB -0.240 30.006 30.300 -0.090 0.000 0.864 262 R HN 0.592 nan 8.270 nan 0.000 0.440 263 K N 0.367 120.713 120.400 -0.089 0.000 2.031 263 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 263 K C 2.107 178.686 176.600 -0.035 0.000 1.049 263 K CA 1.653 57.899 56.287 -0.067 0.000 0.939 263 K CB -0.235 32.208 32.500 -0.095 0.000 0.717 263 K HN -0.043 nan 8.250 nan 0.000 0.438 264 T N 0.051 114.594 114.554 -0.019 0.000 3.007 264 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 264 T C 0.024 174.745 174.700 0.036 0.000 1.107 264 T CA 0.822 62.940 62.100 0.030 0.000 1.118 264 T CB -0.164 68.767 68.868 0.105 0.000 0.889 264 T HN 0.283 nan 8.240 nan 0.000 0.506 265 K N 0.695 121.107 120.400 0.020 0.000 3.117 265 K HA -0.125 4.195 4.320 -0.000 0.000 0.269 265 K C -0.438 176.191 176.600 0.049 0.000 1.098 265 K CA 0.471 56.770 56.287 0.020 0.000 0.785 265 K CB -2.374 30.132 32.500 0.010 0.000 1.242 265 K HN 0.539 nan 8.250 nan 0.000 0.491 266 I N 0.659 121.292 120.570 0.104 0.000 2.441 266 I HA 0.092 4.262 4.170 -0.000 0.000 0.295 266 I C 1.061 177.299 176.117 0.201 0.000 0.994 266 I CA -0.745 60.650 61.300 0.158 0.000 1.144 266 I CB 1.847 40.000 38.000 0.255 0.000 1.314 266 I HN 0.074 nan 8.210 nan 0.000 0.445 267 S N 4.017 119.790 115.700 0.122 0.000 2.593 267 S HA -0.090 4.380 4.470 -0.000 0.000 0.300 267 S C 1.209 175.945 174.600 0.228 0.000 1.267 267 S CA -0.023 58.240 58.200 0.104 0.000 1.065 267 S CB 0.335 63.552 63.200 0.029 0.000 0.807 267 S HN 0.670 nan 8.310 nan 0.000 0.499 268 R N 3.694 124.286 120.500 0.154 0.000 2.148 268 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 268 R C 1.637 178.075 176.300 0.231 0.000 1.088 268 R CA 2.037 58.236 56.100 0.165 0.000 0.985 268 R CB -0.373 29.935 30.300 0.014 0.000 0.880 268 R HN 0.821 nan 8.270 nan 0.000 0.451 269 E N 0.134 120.421 120.200 0.145 0.000 2.347 269 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 269 E C 1.345 178.031 176.600 0.144 0.000 1.008 269 E CA 1.000 57.475 56.400 0.125 0.000 0.852 269 E CB 0.114 29.856 29.700 0.070 0.000 0.783 269 E HN 0.361 nan 8.360 nan 0.000 0.505 270 K N 0.078 120.536 120.400 0.096 0.000 2.296 270 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 270 K C -0.148 176.485 176.600 0.055 0.000 1.048 270 K CA 0.322 56.577 56.287 -0.054 0.000 0.966 270 K CB 0.075 32.428 32.500 -0.244 0.000 0.754 270 K HN 0.081 nan 8.250 nan 0.000 0.466 271 F N 2.311 122.309 119.950 0.080 0.000 2.439 271 F HA 0.141 4.668 4.527 -0.000 0.000 0.356 271 F C 0.534 176.393 175.800 0.098 0.000 1.161 271 F CA -0.444 57.608 58.000 0.086 0.000 1.151 271 F CB -0.029 38.999 39.000 0.047 0.000 1.222 271 F HN -0.154 nan 8.300 nan 0.000 0.558 272 L N 3.260 124.612 121.223 0.215 0.000 2.426 272 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 272 L C 0.494 177.437 176.870 0.121 0.000 1.169 272 L CA 0.223 55.150 54.840 0.144 0.000 0.836 272 L CB 0.606 42.705 42.059 0.067 0.000 1.112 272 L HN 0.515 nan 8.230 nan 0.000 0.465 273 T N 1.882 116.491 114.554 0.091 0.000 2.900 273 T HA 0.253 4.603 4.350 -0.000 0.000 0.295 273 T C 0.354 175.087 174.700 0.055 0.000 1.044 273 T CA -0.502 61.639 62.100 0.069 0.000 0.995 273 T CB 1.934 70.842 68.868 0.066 0.000 1.072 273 T HN 0.755 nan 8.240 nan 0.000 0.473 274 N N 1.044 119.775 118.700 0.051 0.000 1.952 274 N HA -0.004 4.736 4.740 -0.000 0.000 0.231 274 N C 1.633 177.220 175.510 0.129 0.000 1.378 274 N CA -0.050 53.052 53.050 0.086 0.000 0.828 274 N CB 0.270 38.783 38.487 0.043 0.000 1.097 274 N HN 0.536 nan 8.380 nan 0.000 0.476 275 M N -0.252 119.382 119.600 0.058 0.000 2.558 275 M HA 0.102 4.582 4.480 -0.000 0.000 0.255 275 M C 0.891 177.203 176.300 0.021 0.000 1.113 275 M CA 1.121 56.444 55.300 0.039 0.000 1.097 275 M CB -0.842 31.739 32.600 -0.032 0.000 1.426 275 M HN -0.083 nan 8.290 nan 0.000 0.488 276 D N 1.919 122.326 120.400 0.011 0.000 2.104 276 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 276 D C 1.752 178.028 176.300 -0.041 0.000 0.994 276 D CA 1.702 55.697 54.000 -0.008 0.000 0.830 276 D CB 0.245 41.050 40.800 0.009 0.000 0.959 276 D HN 0.407 nan 8.370 nan 0.000 0.452 277 K N -1.426 118.907 120.400 -0.112 0.000 2.354 277 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 277 K C 0.967 177.307 176.600 -0.433 0.000 1.038 277 K CA 0.139 56.255 56.287 -0.285 0.000 1.052 277 K CB 0.503 32.754 32.500 -0.416 0.000 0.861 277 K HN 0.360 nan 8.250 nan 0.000 0.535 278 Y N 0.350 120.643 120.300 -0.011 0.000 2.535 278 Y HA 0.151 4.701 4.550 -0.000 0.000 0.264 278 Y C 1.360 177.259 175.900 -0.001 0.000 1.087 278 Y CA 0.250 58.345 58.100 -0.009 0.000 1.285 278 Y CB 0.666 39.112 38.460 -0.023 0.000 1.200 278 Y HN 0.157 nan 8.280 nan 0.000 0.514 279 G N 1.512 110.375 108.800 0.105 0.000 2.645 279 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 279 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 279 G C -0.608 174.295 174.900 0.005 0.000 1.322 279 G CA -0.208 44.910 45.100 0.029 0.000 0.898 279 G HN 0.330 nan 8.290 nan 0.000 0.573 280 N N 0.851 119.505 118.700 -0.077 0.000 2.415 280 N HA 0.433 5.173 4.740 -0.000 0.000 0.246 280 N C 1.293 176.850 175.510 0.078 0.000 1.078 280 N CA 0.622 53.606 53.050 -0.110 0.000 0.942 280 N CB 0.675 38.973 38.487 -0.316 0.000 1.140 280 N HN 1.004 nan 8.380 nan 0.000 0.501 281 T N -0.113 114.478 114.554 0.061 0.000 3.176 281 T HA 0.244 4.594 4.350 -0.000 0.000 0.263 281 T C 0.707 175.483 174.700 0.126 0.000 1.021 281 T CA 0.035 62.203 62.100 0.112 0.000 0.905 281 T CB -0.352 68.541 68.868 0.041 0.000 1.057 281 T HN 0.405 nan 8.240 nan 0.000 0.558 282 S N 1.731 117.548 115.700 0.195 0.000 4.059 282 S HA -0.322 4.147 4.470 -0.000 0.000 0.624 282 S C 1.862 176.550 174.600 0.145 0.000 2.019 282 S CA 0.643 58.963 58.200 0.200 0.000 4.197 282 S CB -1.866 61.371 63.200 0.062 0.000 0.215 282 S HN 1.178 nan 8.310 nan 0.000 0.609 283 A N 1.083 123.951 122.820 0.079 0.000 2.076 283 A HA 0.197 4.517 4.320 -0.000 0.000 0.220 283 A C 2.371 179.976 177.584 0.035 0.000 1.160 283 A CA 2.662 54.747 52.037 0.079 0.000 0.653 283 A CB -1.249 17.811 19.000 0.100 0.000 0.801 283 A HN 1.570 nan 8.150 nan 0.000 0.455 284 A N 0.276 123.105 122.820 0.015 0.000 2.014 284 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 284 A C 2.442 179.939 177.584 -0.144 0.000 1.163 284 A CA 1.839 53.832 52.037 -0.074 0.000 0.652 284 A CB -0.864 18.119 19.000 -0.029 0.000 0.808 284 A HN 0.974 nan 8.150 nan 0.000 0.449 285 S N 0.518 116.178 115.700 -0.066 0.000 2.365 285 S HA -0.197 4.272 4.470 -0.000 0.000 0.225 285 S C 1.882 176.393 174.600 -0.149 0.000 1.039 285 S CA 1.640 59.772 58.200 -0.114 0.000 1.033 285 S CB -0.768 62.357 63.200 -0.125 0.000 0.887 285 S HN 0.489 nan 8.310 nan 0.000 0.447 286 I N 2.763 123.265 120.570 -0.112 0.000 2.233 286 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 286 I C -0.477 175.480 176.117 -0.266 0.000 1.093 286 I CA 0.963 62.202 61.300 -0.103 0.000 1.380 286 I CB -1.238 36.801 38.000 0.065 0.000 1.067 286 I HN 0.310 nan 8.210 nan 0.000 0.413 287 P HA -0.122 nan 4.420 nan 0.000 0.219 287 P C 1.857 178.946 177.300 -0.352 0.000 1.150 287 P CA 1.556 64.250 63.100 -0.676 0.000 0.814 287 P CB -0.034 30.942 31.700 -1.206 0.000 0.787 288 I N -0.839 119.533 120.570 -0.330 0.000 2.252 288 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 288 I C 2.406 178.363 176.117 -0.266 0.000 1.102 288 I CA 0.818 61.923 61.300 -0.324 0.000 1.385 288 I CB -0.621 37.088 38.000 -0.484 0.000 1.064 288 I HN -0.096 nan 8.210 nan 0.000 0.414 289 L N 0.642 121.737 121.223 -0.215 0.000 2.083 289 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 289 L C 2.186 178.998 176.870 -0.097 0.000 1.083 289 L CA 1.698 56.462 54.840 -0.126 0.000 0.752 289 L CB -0.707 41.305 42.059 -0.078 0.000 0.899 289 L HN 0.179 nan 8.230 nan 0.000 0.433 290 L N -0.439 120.723 121.223 -0.103 0.000 2.083 290 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 290 L C 2.052 178.882 176.870 -0.066 0.000 1.083 290 L CA 2.256 57.057 54.840 -0.066 0.000 0.752 290 L CB -0.971 41.067 42.059 -0.035 0.000 0.899 290 L HN 0.471 nan 8.230 nan 0.000 0.433 291 D N -1.162 119.188 120.400 -0.084 0.000 2.162 291 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 291 D C 1.967 178.238 176.300 -0.048 0.000 0.967 291 D CA 0.955 54.919 54.000 -0.060 0.000 0.840 291 D CB 0.082 40.843 40.800 -0.066 0.000 0.972 291 D HN 0.471 nan 8.370 nan 0.000 0.482 292 E N 0.060 120.227 120.200 -0.055 0.000 2.051 292 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 292 E C 2.113 178.692 176.600 -0.035 0.000 0.991 292 E CA 1.014 57.401 56.400 -0.023 0.000 0.799 292 E CB -0.190 29.511 29.700 0.002 0.000 0.748 292 E HN 0.351 nan 8.360 nan 0.000 0.449 293 A N 0.958 123.743 122.820 -0.059 0.000 2.019 293 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 293 A C 2.407 179.937 177.584 -0.090 0.000 1.164 293 A CA 0.996 52.977 52.037 -0.093 0.000 0.644 293 A CB -0.315 18.605 19.000 -0.133 0.000 0.805 293 A HN 0.103 nan 8.150 nan 0.000 0.449 294 V N -0.302 119.573 119.914 -0.064 0.000 2.649 294 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 294 V C 2.282 178.357 176.094 -0.033 0.000 1.054 294 V CA 1.629 63.900 62.300 -0.048 0.000 1.073 294 V CB -0.598 31.206 31.823 -0.032 0.000 0.699 294 V HN 0.585 nan 8.190 nan 0.000 0.463 295 E N 0.811 120.995 120.200 -0.026 0.000 2.023 295 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 295 E C 2.035 178.625 176.600 -0.017 0.000 1.003 295 E CA 1.581 57.972 56.400 -0.014 0.000 0.809 295 E CB -0.303 29.394 29.700 -0.004 0.000 0.755 295 E HN 0.568 nan 8.360 nan 0.000 0.449 296 N N -0.211 118.475 118.700 -0.024 0.000 2.247 296 N HA -0.167 4.573 4.740 -0.000 0.000 0.189 296 N C 1.445 176.937 175.510 -0.029 0.000 1.009 296 N CA 1.472 54.507 53.050 -0.025 0.000 0.872 296 N CB -0.348 38.116 38.487 -0.037 0.000 0.980 296 N HN 0.434 nan 8.380 nan 0.000 0.436 297 G N -1.203 107.574 108.800 -0.039 0.000 2.179 297 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 297 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 297 G C 1.169 176.030 174.900 -0.065 0.000 0.977 297 G CA 1.056 46.133 45.100 -0.039 0.000 0.641 297 G HN 0.367 nan 8.290 nan 0.000 0.533 298 T N 0.440 114.930 114.554 -0.108 0.000 2.665 298 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 298 T C 1.281 175.815 174.700 -0.277 0.000 1.035 298 T CA 1.362 63.338 62.100 -0.207 0.000 1.151 298 T CB -0.034 68.655 68.868 -0.298 0.000 0.862 298 T HN 0.428 nan 8.240 nan 0.000 0.438 299 L N 1.042 122.130 121.223 -0.224 0.000 2.309 299 L HA 0.579 4.919 4.340 -0.000 0.000 0.282 299 L C -0.691 176.136 176.870 -0.071 0.000 1.036 299 L CA -0.719 54.026 54.840 -0.159 0.000 0.806 299 L CB 1.635 43.604 42.059 -0.151 0.000 1.220 299 L HN 0.123 nan 8.230 nan 0.000 0.429 300 I N 3.521 124.071 120.570 -0.034 0.000 2.466 300 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 300 I C -0.162 175.959 176.117 0.006 0.000 1.026 300 I CA -0.511 60.782 61.300 -0.011 0.000 1.078 300 I CB 2.018 40.018 38.000 -0.000 0.000 1.249 300 I HN 0.376 nan 8.210 nan 0.000 0.429 301 L N 5.406 126.636 121.223 0.012 0.000 2.456 301 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 301 L C 1.264 178.161 176.870 0.045 0.000 1.189 301 L CA 0.123 54.981 54.840 0.030 0.000 0.846 301 L CB 0.236 42.311 42.059 0.026 0.000 1.111 301 L HN 0.997 nan 8.230 nan 0.000 0.475 302 G N 1.966 110.813 108.800 0.078 0.000 2.350 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.298 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.298 302 G C 0.646 175.574 174.900 0.046 0.000 1.037 302 G CA 0.568 45.721 45.100 0.089 0.000 1.074 302 G HN 0.873 nan 8.290 nan 0.000 0.511 303 S N -1.888 113.830 115.700 0.030 0.000 2.549 303 S HA 0.300 4.770 4.470 -0.000 0.000 0.225 303 S C 1.103 175.702 174.600 -0.002 0.000 1.039 303 S CA 1.037 59.246 58.200 0.015 0.000 0.942 303 S CB 0.209 63.421 63.200 0.019 0.000 0.881 303 S HN 1.060 nan 8.310 nan 0.000 0.503 304 Q N 0.268 120.057 119.800 -0.019 0.000 2.466 304 Q HA -0.165 4.175 4.340 -0.000 0.000 0.248 304 Q C -1.005 174.975 176.000 -0.032 0.000 0.791 304 Q CA 0.427 56.198 55.803 -0.054 0.000 1.225 304 Q CB -1.629 27.072 28.738 -0.061 0.000 1.418 304 Q HN 0.761 nan 8.270 nan 0.000 0.662 305 Q N 1.144 120.943 119.800 -0.002 0.000 2.255 305 Q HA 0.079 4.419 4.340 -0.000 0.000 0.280 305 Q C -0.024 175.978 176.000 0.004 0.000 1.068 305 Q CA 0.099 55.917 55.803 0.025 0.000 0.911 305 Q CB 0.518 29.302 28.738 0.076 0.000 1.157 305 Q HN -0.026 nan 8.270 nan 0.000 0.380 306 R N 2.157 122.653 120.500 -0.008 0.000 2.446 306 R HA 0.114 4.454 4.340 -0.000 0.000 0.325 306 R C -0.768 175.529 176.300 -0.005 0.000 0.997 306 R CA 0.120 56.204 56.100 -0.026 0.000 1.010 306 R CB -0.227 30.049 30.300 -0.041 0.000 0.946 306 R HN 0.327 nan 8.270 nan 0.000 0.422 307 V N 3.386 123.289 119.914 -0.017 0.000 2.709 307 V HA 0.370 4.490 4.120 -0.000 0.000 0.308 307 V C -0.579 175.500 176.094 -0.024 0.000 1.062 307 V CA -0.951 61.348 62.300 -0.002 0.000 0.901 307 V CB 2.613 34.442 31.823 0.010 0.000 1.003 307 V HN 0.430 nan 8.190 nan 0.000 0.425 308 V N 6.622 126.526 119.914 -0.017 0.000 2.487 308 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 308 V C -0.820 175.298 176.094 0.040 0.000 1.028 308 V CA -0.395 61.907 62.300 0.002 0.000 0.860 308 V CB 1.622 33.441 31.823 -0.006 0.000 0.991 308 V HN 0.733 nan 8.190 nan 0.000 0.427 309 L N 6.642 127.912 121.223 0.078 0.000 2.282 309 L HA 0.720 5.060 4.340 -0.000 0.000 0.288 309 L C 0.161 177.136 176.870 0.175 0.000 1.033 309 L CA -0.299 54.623 54.840 0.138 0.000 0.807 309 L CB 1.699 43.863 42.059 0.176 0.000 1.209 309 L HN 0.786 nan 8.230 nan 0.000 0.423 310 T N 0.039 114.723 114.554 0.215 0.000 2.881 310 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 310 T C -0.215 174.683 174.700 0.330 0.000 1.000 310 T CA -0.546 61.721 62.100 0.277 0.000 0.978 310 T CB 1.906 70.948 68.868 0.289 0.000 0.997 310 T HN 0.714 nan 8.240 nan 0.000 0.443 311 G N 2.306 111.304 108.800 0.329 0.000 2.537 311 G HA2 0.848 4.808 3.960 -0.000 0.000 0.308 311 G HA3 0.848 4.808 3.960 -0.000 0.000 0.308 311 G C -1.310 173.805 174.900 0.358 0.000 1.237 311 G CA -1.236 43.979 45.100 0.192 0.000 0.968 311 G HN 1.058 nan 8.290 nan 0.000 0.481 312 F N -1.405 118.620 119.950 0.124 0.000 2.672 312 F HA 0.850 5.377 4.527 -0.000 0.000 0.311 312 F C 0.123 175.969 175.800 0.078 0.000 1.113 312 F CA -0.527 57.601 58.000 0.213 0.000 0.996 312 F CB 1.408 40.493 39.000 0.142 0.000 1.286 312 F HN 1.168 nan 8.300 nan 0.000 0.441 313 G N 0.335 109.328 108.800 0.322 0.000 2.393 313 G HA2 0.497 4.457 3.960 -0.000 0.000 0.264 313 G HA3 0.497 4.457 3.960 -0.000 0.000 0.264 313 G C -0.446 174.549 174.900 0.157 0.000 1.221 313 G CA -0.174 45.001 45.100 0.126 0.000 0.912 313 G HN 1.237 nan 8.290 nan 0.000 0.483 314 G N -0.964 107.882 108.800 0.077 0.000 2.474 314 G HA2 0.514 4.474 3.960 -0.000 0.000 0.233 314 G HA3 0.514 4.474 3.960 -0.000 0.000 0.233 314 G C 1.065 176.019 174.900 0.090 0.000 1.278 314 G CA 1.737 46.893 45.100 0.093 0.000 0.861 314 G HN 2.176 nan 8.290 nan 0.000 0.567 315 G N 0.458 109.329 108.800 0.118 0.000 3.714 315 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.146 315 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.146 315 G C -0.076 174.931 174.900 0.179 0.000 2.286 315 G CA -0.277 44.899 45.100 0.127 0.000 1.218 315 G HN 0.756 nan 8.290 nan 0.000 0.362 316 L N 3.070 124.378 121.223 0.141 0.000 2.456 316 L HA 0.584 4.924 4.340 -0.000 0.000 0.272 316 L C 1.043 178.092 176.870 0.298 0.000 1.189 316 L CA 0.707 55.614 54.840 0.111 0.000 0.846 316 L CB 0.996 42.938 42.059 -0.196 0.000 1.111 316 L HN 0.718 nan 8.230 nan 0.000 0.475 317 T N -0.317 114.453 114.554 0.359 0.000 2.893 317 T HA 0.787 5.137 4.350 -0.000 0.000 0.291 317 T C -0.835 174.311 174.700 0.743 0.000 1.028 317 T CA -0.764 61.560 62.100 0.374 0.000 0.995 317 T CB 1.451 70.305 68.868 -0.022 0.000 1.051 317 T HN 0.649 nan 8.240 nan 0.000 0.470 318 W N 0.034 121.533 121.300 0.330 0.000 3.042 318 W HA 0.840 5.500 4.660 -0.000 0.000 0.342 318 W C -0.674 176.059 176.519 0.356 0.000 1.240 318 W CA -1.230 56.321 57.345 0.345 0.000 1.166 318 W CB 1.011 30.689 29.460 0.363 0.000 1.469 318 W HN 1.107 nan 8.180 nan 0.000 0.579 319 G N 0.305 109.370 108.800 0.441 0.000 2.411 319 G HA2 0.490 4.450 3.960 -0.000 0.000 0.295 319 G HA3 0.490 4.450 3.960 -0.000 0.000 0.295 319 G C -2.042 173.026 174.900 0.280 0.000 1.542 319 G CA -0.894 44.373 45.100 0.279 0.000 0.814 319 G HN 0.619 nan 8.290 nan 0.000 0.557 320 S N -0.425 115.394 115.700 0.197 0.000 2.547 320 S HA 0.692 5.162 4.470 -0.000 0.000 0.281 320 S C -0.504 174.173 174.600 0.129 0.000 1.118 320 S CA -0.587 57.717 58.200 0.174 0.000 0.947 320 S CB 1.432 64.729 63.200 0.161 0.000 1.053 320 S HN 0.577 nan 8.310 nan 0.000 0.482 321 L N 2.956 124.253 121.223 0.123 0.000 2.307 321 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 321 L C -0.926 175.978 176.870 0.056 0.000 1.023 321 L CA -0.914 53.990 54.840 0.106 0.000 0.810 321 L CB 1.335 43.471 42.059 0.128 0.000 1.231 321 L HN 0.428 nan 8.230 nan 0.000 0.423 322 L N 6.040 127.288 121.223 0.041 0.000 2.277 322 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 322 L C -0.714 176.125 176.870 -0.052 0.000 1.028 322 L CA -0.324 54.514 54.840 -0.003 0.000 0.835 322 L CB 0.933 42.996 42.059 0.007 0.000 1.215 322 L HN 0.429 nan 8.230 nan 0.000 0.425 323 L N 2.018 123.164 121.223 -0.129 0.000 2.309 323 L HA 0.814 5.154 4.340 -0.000 0.000 0.261 323 L C -0.099 176.671 176.870 -0.167 0.000 1.021 323 L CA -0.583 54.108 54.840 -0.247 0.000 0.823 323 L CB 1.643 43.340 42.059 -0.604 0.000 1.366 323 L HN 0.358 nan 8.230 nan 0.000 0.423 324 T N 1.331 115.789 114.554 -0.161 0.000 2.771 324 T HA 0.619 4.969 4.350 -0.000 0.000 0.281 324 T C -0.253 174.411 174.700 -0.060 0.000 0.982 324 T CA -0.261 61.764 62.100 -0.125 0.000 0.978 324 T CB 0.354 69.110 68.868 -0.187 0.000 0.930 324 T HN 0.623 nan 8.240 nan 0.000 0.447 325 L N 0.000 121.208 121.223 -0.025 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.858 54.840 0.030 0.000 0.813 325 L CB 0.000 42.065 42.059 0.009 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502