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 1qju_1_1 DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.532 175.510 0.037 0.000 1.280 1 N CA 0.000 53.065 53.050 0.025 0.000 0.885 1 N CB 0.000 38.502 38.487 0.026 0.000 1.341 2 P HA -0.121 nan 4.420 nan 0.000 0.218 2 P C 1.182 178.534 177.300 0.086 0.000 1.146 2 P CA 0.903 64.033 63.100 0.049 0.000 0.813 2 P CB 0.648 32.364 31.700 0.026 0.000 0.778 3 V N 0.654 120.611 119.914 0.072 0.000 2.407 3 V HA -0.155 3.965 4.120 0.000 0.000 0.245 3 V C 2.799 178.987 176.094 0.157 0.000 1.041 3 V CA 1.765 64.133 62.300 0.114 0.000 1.040 3 V CB -1.206 30.654 31.823 0.061 0.000 0.671 3 V HN 0.163 nan 8.190 nan 0.000 0.455 4 E N 0.612 120.866 120.200 0.090 0.000 2.051 4 E HA -0.245 4.105 4.350 0.000 0.000 0.192 4 E C 2.440 179.076 176.600 0.060 0.000 0.991 4 E CA 1.349 57.788 56.400 0.065 0.000 0.799 4 E CB -0.048 29.675 29.700 0.039 0.000 0.748 4 E HN 0.519 nan 8.360 nan 0.000 0.449 5 R N -0.583 119.958 120.500 0.069 0.000 2.105 5 R HA -0.194 4.146 4.340 0.000 0.000 0.239 5 R C 2.427 178.770 176.300 0.071 0.000 1.135 5 R CA 1.603 57.737 56.100 0.056 0.000 0.967 5 R CB -0.583 29.752 30.300 0.058 0.000 0.861 5 R HN 0.352 nan 8.270 nan 0.000 0.442 6 Y N 1.454 121.755 120.300 0.002 0.000 2.181 6 Y HA -0.213 4.338 4.550 0.000 0.000 0.288 6 Y C 2.058 177.959 175.900 0.002 0.000 1.146 6 Y CA 1.248 59.350 58.100 0.002 0.000 1.164 6 Y CB -0.324 38.138 38.460 0.003 0.000 0.982 6 Y HN -0.245 nan 8.280 nan 0.000 0.515 7 V N 0.811 120.647 119.914 -0.130 0.000 2.332 7 V HA -0.310 3.810 4.120 0.000 0.000 0.248 7 V C 2.042 178.017 176.094 -0.199 0.000 1.055 7 V CA 2.216 64.389 62.300 -0.211 0.000 1.038 7 V CB -0.733 31.070 31.823 -0.034 0.000 0.651 7 V HN 0.386 nan 8.190 nan 0.000 0.450 8 D N -0.239 120.094 120.400 -0.113 0.000 2.144 8 D HA -0.153 4.487 4.640 0.000 0.000 0.199 8 D C 2.230 178.461 176.300 -0.114 0.000 0.984 8 D CA 1.189 55.138 54.000 -0.085 0.000 0.834 8 D CB -0.136 40.639 40.800 -0.042 0.000 0.955 8 D HN 0.567 nan 8.370 nan 0.000 0.465 9 E N 0.161 120.271 120.200 -0.151 0.000 2.031 9 E HA -0.120 4.230 4.350 0.000 0.000 0.193 9 E C 2.310 178.797 176.600 -0.190 0.000 0.994 9 E CA 0.767 57.081 56.400 -0.144 0.000 0.800 9 E CB 0.048 29.671 29.700 -0.128 0.000 0.752 9 E HN 0.064 nan 8.360 nan 0.000 0.447 10 V N 1.480 121.192 119.914 -0.338 0.000 2.392 10 V HA -0.249 3.871 4.120 0.000 0.000 0.249 10 V C 2.176 178.174 176.094 -0.160 0.000 1.059 10 V CA 1.518 63.647 62.300 -0.285 0.000 1.051 10 V CB -0.399 31.173 31.823 -0.419 0.000 0.658 10 V HN 0.277 nan 8.190 nan 0.000 0.455 11 L N -0.810 120.328 121.223 -0.143 0.000 2.529 11 L HA 0.207 4.547 4.340 0.000 0.000 0.223 11 L C 0.568 177.397 176.870 -0.068 0.000 1.113 11 L CA 0.315 55.102 54.840 -0.089 0.000 0.861 11 L CB -0.608 41.406 42.059 -0.075 0.000 1.012 11 L HN 0.473 nan 8.230 nan 0.000 0.461 12 N N 1.026 119.682 118.700 -0.073 0.000 2.746 12 N HA -0.186 4.554 4.740 0.000 0.000 0.250 12 N C -0.174 175.311 175.510 -0.042 0.000 1.055 12 N CA 0.395 53.413 53.050 -0.052 0.000 0.699 12 N CB -0.822 37.640 38.487 -0.042 0.000 0.919 12 N HN 0.474 nan 8.380 nan 0.000 0.548 13 E N -0.477 119.697 120.200 -0.044 0.000 2.995 13 E HA 0.118 4.468 4.350 0.000 0.000 0.203 13 E C 0.730 177.314 176.600 -0.027 0.000 0.980 13 E CA -0.185 56.195 56.400 -0.033 0.000 1.172 13 E CB 0.761 30.441 29.700 -0.033 0.000 1.088 13 E HN 0.165 nan 8.360 nan 0.000 0.463 14 V N 0.403 120.301 119.914 -0.027 0.000 2.358 14 V HA -0.113 4.007 4.120 0.000 0.000 0.246 14 V C 0.966 177.051 176.094 -0.015 0.000 1.047 14 V CA 1.244 63.532 62.300 -0.020 0.000 1.035 14 V CB -0.119 31.694 31.823 -0.018 0.000 0.658 14 V HN 0.346 nan 8.190 nan 0.000 0.452 15 L N 1.875 123.088 121.223 -0.017 0.000 2.301 15 L HA 0.481 4.821 4.340 0.000 0.000 0.278 15 L C -0.564 176.297 176.870 -0.015 0.000 1.022 15 L CA -0.522 54.310 54.840 -0.015 0.000 0.854 15 L CB 1.319 43.368 42.059 -0.017 0.000 1.226 15 L HN 0.086 nan 8.230 nan 0.000 0.429 16 V N 1.341 121.248 119.914 -0.011 0.000 2.644 16 V HA 0.626 4.746 4.120 0.000 0.000 0.295 16 V C 0.474 176.562 176.094 -0.009 0.000 1.053 16 V CA -0.822 61.472 62.300 -0.011 0.000 0.987 16 V CB 1.651 33.470 31.823 -0.007 0.000 1.006 16 V HN 0.456 nan 8.190 nan 0.000 0.472 17 V N 1.789 121.697 119.914 -0.011 0.000 2.686 17 V HA 0.652 4.772 4.120 0.000 0.000 0.295 17 V C -1.761 174.332 176.094 -0.003 0.000 1.057 17 V CA -1.588 60.706 62.300 -0.009 0.000 1.012 17 V CB 0.650 32.464 31.823 -0.014 0.000 1.006 17 V HN 0.966 nan 8.190 nan 0.000 0.477 18 P HA 0.201 nan 4.420 nan 0.000 0.270 18 P C -0.595 176.716 177.300 0.017 0.000 1.223 18 P CA -0.192 62.916 63.100 0.013 0.000 0.785 18 P CB 0.429 32.137 31.700 0.013 0.000 0.923 19 N N 0.615 119.340 118.700 0.041 0.000 2.381 19 N HA 0.240 4.980 4.740 0.000 0.000 0.254 19 N C 0.054 175.601 175.510 0.062 0.000 1.264 19 N CA -0.206 52.877 53.050 0.055 0.000 0.942 19 N CB 0.185 38.765 38.487 0.155 0.000 1.190 19 N HN 0.301 nan 8.380 nan 0.000 0.495 20 I N 1.403 122.006 120.570 0.055 0.000 2.359 20 I HA 0.253 4.423 4.170 0.000 0.000 0.294 20 I C 0.063 176.272 176.117 0.153 0.000 0.987 20 I CA -0.468 60.867 61.300 0.057 0.000 1.225 20 I CB 0.511 38.517 38.000 0.010 0.000 1.366 20 I HN 0.342 nan 8.210 nan 0.000 0.466 21 N N 4.194 122.965 118.700 0.118 0.000 2.472 21 N HA 0.284 5.024 4.740 0.000 0.000 0.289 21 N C -0.267 175.274 175.510 0.052 0.000 1.156 21 N CA -0.716 52.410 53.050 0.126 0.000 0.940 21 N CB 1.183 39.693 38.487 0.039 0.000 1.200 21 N HN 0.511 nan 8.380 nan 0.000 0.511 22 Q N 1.129 120.945 119.800 0.026 0.000 2.337 22 Q HA 0.175 4.515 4.340 0.000 0.000 0.270 22 Q C -0.697 175.158 176.000 -0.242 0.000 1.002 22 Q CA -0.123 55.629 55.803 -0.085 0.000 0.888 22 Q CB 0.481 29.176 28.738 -0.072 0.000 1.222 22 Q HN 0.757 nan 8.270 nan 0.000 0.400 23 S N 3.257 118.752 115.700 -0.340 0.000 2.715 23 S HA 0.644 5.114 4.470 0.000 0.000 0.307 23 S C -0.856 173.350 174.600 -0.657 0.000 1.119 23 S CA -0.874 57.099 58.200 -0.378 0.000 0.937 23 S CB 1.570 64.690 63.200 -0.134 0.000 1.150 23 S HN 0.724 nan 8.310 nan 0.000 0.521 24 H N -0.699 118.375 119.070 0.007 0.000 2.941 24 H HA 0.574 5.130 4.556 0.000 0.000 0.344 24 H C -2.848 172.482 175.328 0.004 0.000 1.235 24 H CA -1.690 54.361 56.048 0.005 0.000 1.149 24 H CB 0.650 30.414 29.762 0.002 0.000 1.885 24 H HN 0.460 nan 8.280 nan 0.000 0.558 25 P HA 0.072 nan 4.420 nan 0.000 0.269 25 P C -0.192 177.147 177.300 0.065 0.000 1.209 25 P CA 0.056 63.199 63.100 0.072 0.000 0.776 25 P CB 0.504 32.238 31.700 0.056 0.000 0.876 26 T N -2.057 112.522 114.554 0.041 0.000 2.903 26 T HA 0.671 5.021 4.350 0.000 0.000 0.299 26 T C -0.866 173.847 174.700 0.021 0.000 1.093 26 T CA -0.656 61.464 62.100 0.032 0.000 1.002 26 T CB 1.268 70.155 68.868 0.032 0.000 1.127 26 T HN 0.239 nan 8.240 nan 0.000 0.488 27 T N 1.549 116.112 114.554 0.016 0.000 3.103 27 T HA 0.652 5.002 4.350 0.000 0.000 0.352 27 T C -0.803 173.902 174.700 0.009 0.000 1.048 27 T CA -0.657 61.450 62.100 0.011 0.000 1.175 27 T CB 0.778 69.651 68.868 0.009 0.000 1.029 27 T HN 0.909 nan 8.240 nan 0.000 0.498 28 S N 1.950 117.655 115.700 0.009 0.000 2.618 28 S HA 0.527 4.997 4.470 0.000 0.000 0.277 28 S C -0.036 174.568 174.600 0.007 0.000 1.138 28 S CA -0.807 57.398 58.200 0.008 0.000 0.844 28 S CB 1.035 64.240 63.200 0.009 0.000 1.127 28 S HN 0.614 nan 8.310 nan 0.000 0.474 29 N N 1.206 119.909 118.700 0.006 0.000 2.276 29 N HA 0.354 5.094 4.740 0.000 0.000 0.212 29 N C -0.282 175.231 175.510 0.006 0.000 1.127 29 N CA -0.088 52.965 53.050 0.005 0.000 0.834 29 N CB 0.581 39.071 38.487 0.004 0.000 1.014 29 N HN 0.573 nan 8.380 nan 0.000 0.491 30 A N 0.262 123.086 122.820 0.006 0.000 2.267 30 A HA 0.782 5.102 4.320 0.000 0.000 0.315 30 A C -0.359 177.229 177.584 0.007 0.000 1.297 30 A CA -0.824 51.217 52.037 0.006 0.000 0.865 30 A CB 0.439 19.443 19.000 0.007 0.000 1.165 30 A HN 0.340 nan 8.150 nan 0.000 0.513 31 A N 4.838 127.662 122.820 0.007 0.000 2.511 31 A HA 0.656 4.976 4.320 0.000 0.000 0.340 31 A C -1.788 175.800 177.584 0.007 0.000 1.396 31 A CA -1.391 50.650 52.037 0.007 0.000 0.887 31 A CB 0.215 19.219 19.000 0.006 0.000 1.145 31 A HN 0.512 nan 8.150 nan 0.000 0.497 32 P HA -0.165 nan 4.420 nan 0.000 0.218 32 P C 1.706 179.011 177.300 0.007 0.000 1.148 32 P CA 1.796 64.900 63.100 0.007 0.000 0.822 32 P CB -0.098 31.605 31.700 0.006 0.000 0.784 33 V N -3.815 116.102 119.914 0.006 0.000 2.720 33 V HA -0.095 4.025 4.120 0.000 0.000 0.256 33 V C 1.012 177.110 176.094 0.007 0.000 1.082 33 V CA 1.031 63.335 62.300 0.006 0.000 1.101 33 V CB -1.386 30.440 31.823 0.004 0.000 0.693 33 V HN -0.051 nan 8.190 nan 0.000 0.479 34 L N 1.318 122.546 121.223 0.008 0.000 2.312 34 L HA 0.698 5.038 4.340 0.000 0.000 0.281 34 L C -0.177 176.700 176.870 0.012 0.000 1.070 34 L CA 0.123 54.968 54.840 0.008 0.000 0.805 34 L CB 1.251 43.315 42.059 0.008 0.000 1.174 34 L HN 0.318 nan 8.230 nan 0.000 0.434 35 D N 1.337 121.745 120.400 0.013 0.000 3.103 35 D HA 0.706 5.346 4.640 0.000 0.000 0.337 35 D C -1.776 174.536 176.300 0.019 0.000 1.356 35 D CA -0.336 53.676 54.000 0.019 0.000 0.951 35 D CB 1.682 42.497 40.800 0.024 0.000 1.438 35 D HN 0.495 nan 8.370 nan 0.000 0.562 36 A N -0.032 122.804 122.820 0.026 0.000 2.569 36 A HA 0.657 4.977 4.320 0.000 0.000 0.282 36 A C 0.239 177.832 177.584 0.016 0.000 1.165 36 A CA 0.236 52.284 52.037 0.019 0.000 0.747 36 A CB 0.917 19.928 19.000 0.020 0.000 1.215 36 A HN 0.624 nan 8.150 nan 0.000 0.431 37 A N 1.720 124.544 122.820 0.006 0.000 2.125 37 A HA -0.036 4.284 4.320 0.000 0.000 0.219 37 A C 1.501 179.068 177.584 -0.029 0.000 1.156 37 A CA 1.912 53.945 52.037 -0.006 0.000 0.671 37 A CB -0.268 18.727 19.000 -0.007 0.000 0.794 37 A HN 0.812 nan 8.150 nan 0.000 0.459 38 E N -0.263 119.922 120.200 -0.023 0.000 2.160 38 E HA -0.166 4.184 4.350 0.000 0.000 0.195 38 E C 2.183 178.742 176.600 -0.068 0.000 0.991 38 E CA 1.803 58.182 56.400 -0.035 0.000 0.810 38 E CB -0.589 29.099 29.700 -0.019 0.000 0.742 38 E HN 0.836 nan 8.360 nan 0.000 0.466 39 T N -3.010 111.501 114.554 -0.072 0.000 2.897 39 T HA -0.078 4.272 4.350 0.000 0.000 0.271 39 T C 1.746 176.193 174.700 -0.422 0.000 1.084 39 T CA 0.967 62.976 62.100 -0.151 0.000 1.123 39 T CB -0.363 68.509 68.868 0.006 0.000 0.865 39 T HN 0.347 nan 8.240 nan 0.000 0.496 40 G N 0.987 109.609 108.800 -0.298 0.000 2.141 40 G HA2 -0.191 3.770 3.960 0.000 0.000 0.242 40 G HA3 -0.191 3.770 3.960 0.000 0.000 0.242 40 G C -0.123 174.580 174.900 -0.328 0.000 0.982 40 G CA 0.155 45.073 45.100 -0.303 0.000 0.662 40 G HN 0.777 nan 8.290 nan 0.000 0.527 41 H N 0.114 119.187 119.070 0.005 0.000 2.529 41 H HA 0.591 5.148 4.556 0.000 0.000 0.348 41 H C -0.068 175.261 175.328 0.002 0.000 1.152 41 H CA -0.020 56.031 56.048 0.005 0.000 1.202 41 H CB 1.409 31.174 29.762 0.006 0.000 1.562 41 H HN 0.084 nan 8.280 nan 0.000 0.515 42 T N 2.398 117.031 114.554 0.130 0.000 2.817 42 T HA 0.007 4.357 4.350 0.000 0.000 0.293 42 T C 0.835 175.570 174.700 0.058 0.000 0.964 42 T CA -0.633 61.507 62.100 0.066 0.000 1.085 42 T CB 0.323 69.216 68.868 0.042 0.000 0.921 42 T HN 0.387 nan 8.240 nan 0.000 0.502 43 N N 2.920 121.645 118.700 0.041 0.000 2.440 43 N HA -0.012 4.728 4.740 0.000 0.000 0.265 43 N C 0.607 176.128 175.510 0.018 0.000 1.239 43 N CA -0.066 53.002 53.050 0.030 0.000 0.909 43 N CB 0.568 39.068 38.487 0.022 0.000 1.066 43 N HN 0.249 nan 8.380 nan 0.000 0.474 44 K N 3.424 123.831 120.400 0.013 0.000 2.589 44 K HA 0.131 4.451 4.320 0.000 0.000 0.204 44 K C 0.363 176.965 176.600 0.003 0.000 1.029 44 K CA -0.398 55.893 56.287 0.006 0.000 1.177 44 K CB -0.872 31.628 32.500 -0.000 0.000 0.902 44 K HN 0.624 nan 8.250 nan 0.000 0.501 45 I N 1.746 122.319 120.570 0.005 0.000 2.815 45 I HA -0.170 4.000 4.170 0.000 0.000 0.291 45 I C 0.145 176.263 176.117 0.001 0.000 1.209 45 I CA 0.618 61.920 61.300 0.003 0.000 1.431 45 I CB 0.462 38.465 38.000 0.004 0.000 1.351 45 I HN 0.117 nan 8.210 nan 0.000 0.585 46 Q N 7.979 127.779 119.800 0.000 0.000 2.445 46 Q HA 0.401 4.741 4.340 0.000 0.000 0.281 46 Q C -1.887 174.111 176.000 -0.003 0.000 1.101 46 Q CA -1.766 54.036 55.803 -0.001 0.000 0.833 46 Q CB 0.944 29.682 28.738 -0.000 0.000 1.416 46 Q HN 0.399 nan 8.270 nan 0.000 0.451 47 P HA -0.195 nan 4.420 nan 0.000 0.216 47 P C 0.350 177.644 177.300 -0.010 0.000 1.150 47 P CA 1.501 64.597 63.100 -0.008 0.000 0.843 47 P CB 0.427 32.121 31.700 -0.010 0.000 0.787 48 E N -0.282 119.913 120.200 -0.009 0.000 2.267 48 E HA -0.153 4.197 4.350 0.000 0.000 0.197 48 E C 1.608 178.201 176.600 -0.011 0.000 0.998 48 E CA 1.045 57.435 56.400 -0.015 0.000 0.830 48 E CB -0.557 29.136 29.700 -0.012 0.000 0.751 48 E HN 0.367 nan 8.360 nan 0.000 0.491 49 D N -0.831 119.566 120.400 -0.005 0.000 2.289 49 D HA -0.051 4.589 4.640 0.000 0.000 0.207 49 D C 1.734 178.035 176.300 0.000 0.000 0.966 49 D CA 1.551 55.551 54.000 0.000 0.000 0.868 49 D CB 0.160 40.962 40.800 0.002 0.000 0.943 49 D HN 0.332 nan 8.370 nan 0.000 0.514 50 T N -1.814 112.739 114.554 -0.003 0.000 2.985 50 T HA 0.268 4.618 4.350 0.000 0.000 0.254 50 T C 0.951 175.649 174.700 -0.004 0.000 1.021 50 T CA -0.361 61.738 62.100 -0.002 0.000 0.957 50 T CB 0.171 69.038 68.868 -0.002 0.000 1.047 50 T HN 0.214 nan 8.240 nan 0.000 0.511 51 I N -2.647 117.918 120.570 -0.008 0.000 3.279 51 I HA 0.644 4.814 4.170 0.000 0.000 0.315 51 I C -1.548 174.557 176.117 -0.021 0.000 1.187 51 I CA -1.430 59.863 61.300 -0.011 0.000 0.953 51 I CB 2.178 40.171 38.000 -0.012 0.000 1.279 51 I HN -0.262 nan 8.210 nan 0.000 0.465 52 E N 2.862 123.048 120.200 -0.023 0.000 1.996 52 E HA 0.264 4.614 4.350 0.000 0.000 0.280 52 E C -0.530 176.040 176.600 -0.050 0.000 1.092 52 E CA -0.410 55.964 56.400 -0.045 0.000 0.862 52 E CB 0.994 30.677 29.700 -0.028 0.000 1.066 52 E HN 0.707 nan 8.360 nan 0.000 0.396 53 T N 0.993 115.508 114.554 -0.065 0.000 2.881 53 T HA 0.486 4.836 4.350 0.000 0.000 0.278 53 T C 0.368 175.039 174.700 -0.049 0.000 0.982 53 T CA -1.018 61.055 62.100 -0.046 0.000 0.989 53 T CB 1.306 70.155 68.868 -0.032 0.000 1.058 53 T HN 0.464 nan 8.240 nan 0.000 0.529 54 R N -0.285 120.206 120.500 -0.016 0.000 2.782 54 R HA 0.562 4.902 4.340 0.000 0.000 0.258 54 R C -1.053 175.287 176.300 0.068 0.000 1.055 54 R CA -1.120 54.988 56.100 0.014 0.000 1.065 54 R CB 0.471 30.774 30.300 0.005 0.000 1.172 54 R HN 0.635 nan 8.270 nan 0.000 0.510 55 Y N 1.150 121.428 120.300 -0.037 0.000 2.335 55 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 55 Y C -1.238 174.649 175.900 -0.020 0.000 1.094 55 Y CA -0.663 57.421 58.100 -0.027 0.000 1.253 55 Y CB 1.027 39.477 38.460 -0.017 0.000 1.203 55 Y HN 0.333 nan 8.280 nan 0.000 0.508 56 V N 6.740 126.382 119.914 -0.452 0.000 2.686 56 V HA 0.267 4.387 4.120 0.000 0.000 0.306 56 V C -0.853 174.937 176.094 -0.506 0.000 1.065 56 V CA -1.119 60.900 62.300 -0.468 0.000 0.894 56 V CB 1.878 33.584 31.823 -0.195 0.000 1.004 56 V HN 0.687 nan 8.190 nan 0.000 0.424 57 Q N 2.072 121.579 119.800 -0.487 0.000 2.314 57 Q HA 0.409 4.749 4.340 0.000 0.000 0.257 57 Q C -0.135 175.784 176.000 -0.136 0.000 0.975 57 Q CA -0.141 55.501 55.803 -0.269 0.000 0.933 57 Q CB 1.331 29.944 28.738 -0.209 0.000 1.195 57 Q HN 0.787 nan 8.270 nan 0.000 0.426 58 S N 1.121 116.775 115.700 -0.077 0.000 2.565 58 S HA 0.152 4.622 4.470 0.000 0.000 0.276 58 S C 0.381 174.958 174.600 -0.038 0.000 1.326 58 S CA -0.353 57.817 58.200 -0.051 0.000 1.045 58 S CB 0.965 64.147 63.200 -0.029 0.000 0.918 58 S HN 0.576 nan 8.310 nan 0.000 0.505 59 S N 1.630 117.308 115.700 -0.037 0.000 2.819 59 S HA 0.167 4.637 4.470 0.000 0.000 0.249 59 S C -0.262 174.322 174.600 -0.027 0.000 1.030 59 S CA -0.437 57.745 58.200 -0.030 0.000 1.052 59 S CB 0.400 63.580 63.200 -0.033 0.000 1.017 59 S HN 0.562 nan 8.310 nan 0.000 0.576 60 Q N 2.408 122.193 119.800 -0.026 0.000 2.259 60 Q HA 0.548 4.888 4.340 0.000 0.000 0.246 60 Q C 0.291 176.279 176.000 -0.021 0.000 0.920 60 Q CA -0.032 55.757 55.803 -0.024 0.000 0.895 60 Q CB 0.806 29.530 28.738 -0.024 0.000 1.220 60 Q HN 0.371 nan 8.270 nan 0.000 0.439 61 T N -1.993 112.548 114.554 -0.022 0.000 2.907 61 T HA 0.584 4.934 4.350 0.000 0.000 0.292 61 T C 0.211 174.899 174.700 -0.021 0.000 1.043 61 T CA -0.894 61.193 62.100 -0.021 0.000 1.003 61 T CB 0.632 69.487 68.868 -0.022 0.000 1.084 61 T HN 0.497 nan 8.240 nan 0.000 0.483 62 L N 0.815 122.026 121.223 -0.020 0.000 2.628 62 L HA 0.234 4.574 4.340 0.000 0.000 0.229 62 L C 1.199 178.057 176.870 -0.020 0.000 1.137 62 L CA -0.149 54.678 54.840 -0.022 0.000 0.909 62 L CB -0.451 41.594 42.059 -0.023 0.000 1.137 62 L HN 0.624 nan 8.230 nan 0.000 0.470 63 D N 1.062 121.451 120.400 -0.019 0.000 2.126 63 D HA -0.282 4.358 4.640 0.000 0.000 0.190 63 D C 1.916 178.210 176.300 -0.011 0.000 1.001 63 D CA 1.469 55.459 54.000 -0.017 0.000 0.841 63 D CB 0.064 40.852 40.800 -0.020 0.000 0.949 63 D HN 0.335 nan 8.370 nan 0.000 0.446 64 E N -0.642 119.553 120.200 -0.008 0.000 2.333 64 E HA -0.096 4.254 4.350 0.000 0.000 0.198 64 E C 1.427 178.036 176.600 0.015 0.000 1.007 64 E CA 0.510 56.913 56.400 0.004 0.000 0.845 64 E CB 0.010 29.711 29.700 0.002 0.000 0.766 64 E HN 0.300 nan 8.360 nan 0.000 0.507 65 M N 0.676 120.273 119.600 -0.005 0.000 2.494 65 M HA 0.045 4.525 4.480 0.000 0.000 0.232 65 M C 0.587 176.871 176.300 -0.026 0.000 1.137 65 M CA -0.211 55.074 55.300 -0.025 0.000 1.012 65 M CB 0.446 33.017 32.600 -0.049 0.000 1.567 65 M HN -0.033 nan 8.290 nan 0.000 0.486 66 S N -0.504 115.193 115.700 -0.006 0.000 2.584 66 S HA 0.158 4.628 4.470 0.000 0.000 0.270 66 S C 1.218 175.826 174.600 0.015 0.000 1.346 66 S CA -0.882 57.311 58.200 -0.012 0.000 1.018 66 S CB 1.393 64.584 63.200 -0.015 0.000 0.899 66 S HN 0.086 nan 8.310 nan 0.000 0.542 67 V N 1.408 121.309 119.914 -0.021 0.000 2.407 67 V HA -0.132 3.988 4.120 0.000 0.000 0.248 67 V C 2.797 178.881 176.094 -0.017 0.000 1.055 67 V CA 2.378 64.664 62.300 -0.024 0.000 1.049 67 V CB -1.254 30.457 31.823 -0.187 0.000 0.662 67 V HN 1.024 nan 8.190 nan 0.000 0.455 68 E N 0.318 120.497 120.200 -0.035 0.000 2.085 68 E HA -0.225 4.125 4.350 0.000 0.000 0.194 68 E C 2.429 179.013 176.600 -0.027 0.000 0.994 68 E CA 1.823 58.202 56.400 -0.036 0.000 0.801 68 E CB -0.445 29.244 29.700 -0.018 0.000 0.743 68 E HN 0.501 nan 8.360 nan 0.000 0.453 69 S N -1.304 114.401 115.700 0.009 0.000 2.371 69 S HA -0.116 4.354 4.470 0.000 0.000 0.224 69 S C 1.793 176.424 174.600 0.052 0.000 1.029 69 S CA 0.941 59.153 58.200 0.019 0.000 0.978 69 S CB -0.614 62.606 63.200 0.033 0.000 0.833 69 S HN 0.425 nan 8.310 nan 0.000 0.466 70 F N 2.114 122.016 119.950 -0.080 0.000 2.095 70 F HA 0.063 4.590 4.527 0.000 0.000 0.298 70 F C 1.645 177.357 175.800 -0.146 0.000 1.104 70 F CA 1.556 59.507 58.000 -0.081 0.000 1.232 70 F CB -0.282 38.698 39.000 -0.032 0.000 0.987 70 F HN 0.221 nan 8.300 nan 0.000 0.475 71 L N -1.025 120.060 121.223 -0.230 0.000 2.607 71 L HA 0.237 4.577 4.340 0.000 0.000 0.228 71 L C 1.819 178.503 176.870 -0.310 0.000 1.123 71 L CA 0.480 55.035 54.840 -0.475 0.000 0.890 71 L CB -0.599 41.118 42.059 -0.570 0.000 1.103 71 L HN 0.172 nan 8.230 nan 0.000 0.468 72 G N 0.962 109.648 108.800 -0.190 0.000 3.530 72 G HA2 0.223 4.183 3.960 0.000 0.000 0.269 72 G HA3 0.223 4.183 3.960 0.000 0.000 0.269 72 G C 0.248 175.071 174.900 -0.129 0.000 1.314 72 G CA -0.257 44.755 45.100 -0.146 0.000 1.441 72 G HN 0.179 nan 8.290 nan 0.000 0.595 73 R N 0.008 120.420 120.500 -0.146 0.000 2.513 73 R HA 0.388 4.728 4.340 0.000 0.000 0.301 73 R C -0.452 175.797 176.300 -0.086 0.000 0.968 73 R CA -0.478 55.555 56.100 -0.112 0.000 0.872 73 R CB 1.822 32.053 30.300 -0.115 0.000 1.177 73 R HN 0.124 nan 8.270 nan 0.000 0.444 74 S N 1.216 116.875 115.700 -0.067 0.000 2.488 74 S HA 0.404 4.874 4.470 0.000 0.000 0.278 74 S C -0.076 174.568 174.600 0.072 0.000 1.259 74 S CA -0.154 58.037 58.200 -0.015 0.000 1.061 74 S CB 0.374 63.542 63.200 -0.054 0.000 0.910 74 S HN 0.710 nan 8.310 nan 0.000 0.491 75 G N 2.288 111.165 108.800 0.128 0.000 2.533 75 G HA2 0.445 4.405 3.960 0.000 0.000 0.304 75 G HA3 0.445 4.405 3.960 0.000 0.000 0.304 75 G C -0.703 174.229 174.900 0.054 0.000 1.263 75 G CA -0.613 44.569 45.100 0.137 0.000 0.964 75 G HN 0.819 nan 8.290 nan 0.000 0.479 76 C N 1.900 121.118 119.300 -0.136 0.000 2.648 76 C HA 0.412 4.872 4.460 0.000 0.000 0.419 76 C C 1.700 176.502 174.990 -0.314 0.000 1.352 76 C CA -0.102 58.562 59.018 -0.590 0.000 1.816 76 C CB -1.515 25.861 27.740 -0.606 0.000 2.598 76 C HN 0.612 nan 8.230 nan 0.000 0.598 77 I N 1.361 121.741 120.570 -0.317 0.000 4.327 77 I HA 0.454 4.624 4.170 0.000 0.000 0.331 77 I C -0.037 175.965 176.117 -0.192 0.000 1.348 77 I CA 0.033 61.231 61.300 -0.170 0.000 1.152 77 I CB -0.231 37.727 38.000 -0.071 0.000 1.151 77 I HN 0.737 nan 8.210 nan 0.000 0.410 78 H N 1.060 119.831 119.070 -0.499 0.000 3.121 78 H HA 0.452 5.008 4.556 0.000 0.000 0.337 78 H C -1.828 173.168 175.328 -0.555 0.000 1.198 78 H CA -0.556 55.080 56.048 -0.687 0.000 1.274 78 H CB 1.752 30.705 29.762 -1.347 0.000 1.954 78 H HN 0.181 nan 8.280 nan 0.000 0.531 79 E N 2.890 122.431 120.200 -1.099 0.000 2.186 79 E HA 0.302 4.652 4.350 0.000 0.000 0.255 79 E C -1.017 175.017 176.600 -0.944 0.000 0.881 79 E CA -0.738 55.203 56.400 -0.764 0.000 0.752 79 E CB 1.867 31.296 29.700 -0.452 0.000 1.176 79 E HN 0.367 nan 8.360 nan 0.000 0.421 80 S N 2.491 117.788 115.700 -0.672 0.000 2.475 80 S HA 0.365 4.835 4.470 0.000 0.000 0.281 80 S C -0.363 174.143 174.600 -0.156 0.000 1.198 80 S CA -0.545 57.460 58.200 -0.325 0.000 1.063 80 S CB 0.568 63.764 63.200 -0.007 0.000 0.972 80 S HN 0.262 nan 8.310 nan 0.000 0.486 81 V N 6.852 126.701 119.914 -0.109 0.000 2.495 81 V HA 0.511 4.631 4.120 0.000 0.000 0.298 81 V C -0.445 175.629 176.094 -0.034 0.000 1.031 81 V CA -0.664 61.596 62.300 -0.067 0.000 0.871 81 V CB 1.508 33.284 31.823 -0.078 0.000 0.988 81 V HN 0.789 nan 8.190 nan 0.000 0.432 82 L N 3.991 125.202 121.223 -0.019 0.000 2.388 82 L HA 0.515 4.855 4.340 0.000 0.000 0.267 82 L C -1.047 175.811 176.870 -0.019 0.000 0.995 82 L CA -0.238 54.586 54.840 -0.028 0.000 0.864 82 L CB 1.629 43.676 42.059 -0.019 0.000 1.216 82 L HN 0.590 nan 8.230 nan 0.000 0.430 83 D N 4.260 124.644 120.400 -0.027 0.000 2.427 83 D HA 0.268 4.908 4.640 0.000 0.000 0.226 83 D C -0.174 176.126 176.300 -0.001 0.000 1.076 83 D CA -0.422 53.573 54.000 -0.007 0.000 0.849 83 D CB 1.219 42.013 40.800 -0.010 0.000 1.052 83 D HN 0.120 nan 8.370 nan 0.000 0.515 84 I N 5.350 125.938 120.570 0.030 0.000 2.406 84 I HA 0.021 4.191 4.170 0.000 0.000 0.293 84 I C 1.272 177.429 176.117 0.067 0.000 1.101 84 I CA 0.040 61.379 61.300 0.065 0.000 1.334 84 I CB 0.584 38.680 38.000 0.159 0.000 1.421 84 I HN 0.269 nan 8.210 nan 0.000 0.513 85 V N 5.785 125.729 119.914 0.051 0.000 2.784 85 V HA 0.012 4.132 4.120 0.000 0.000 0.231 85 V C 1.143 177.270 176.094 0.055 0.000 1.128 85 V CA 1.149 63.476 62.300 0.045 0.000 1.178 85 V CB -0.082 31.756 31.823 0.026 0.000 0.943 85 V HN 0.808 nan 8.190 nan 0.000 0.500 86 D N -2.442 117.990 120.400 0.054 0.000 2.490 86 D HA 0.110 4.750 4.640 0.000 0.000 0.246 86 D C 0.171 176.514 176.300 0.072 0.000 1.196 86 D CA -0.021 54.014 54.000 0.058 0.000 0.812 86 D CB -0.001 40.824 40.800 0.041 0.000 1.191 86 D HN 0.323 nan 8.370 nan 0.000 0.531 87 N N 0.212 118.960 118.700 0.080 0.000 2.581 87 N HA 0.073 4.813 4.740 0.000 0.000 0.279 87 N C -0.684 174.902 175.510 0.127 0.000 1.124 87 N CA -0.477 52.633 53.050 0.099 0.000 0.833 87 N CB 0.633 39.161 38.487 0.069 0.000 1.338 87 N HN -0.095 nan 8.380 nan 0.000 0.533 88 Y N 4.196 124.522 120.300 0.043 0.000 2.128 88 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 88 Y C 1.508 177.458 175.900 0.084 0.000 1.154 88 Y CA 2.212 60.342 58.100 0.050 0.000 1.149 88 Y CB 0.005 38.486 38.460 0.035 0.000 0.976 88 Y HN 0.624 nan 8.280 nan 0.000 0.505 89 N N -0.256 118.559 118.700 0.191 0.000 2.149 89 N HA -0.197 4.543 4.740 0.000 0.000 0.188 89 N C 1.075 176.707 175.510 0.204 0.000 1.019 89 N CA 1.481 54.628 53.050 0.162 0.000 0.857 89 N CB -0.119 38.467 38.487 0.164 0.000 0.997 89 N HN 0.370 nan 8.380 nan 0.000 0.426 90 D N 0.220 120.700 120.400 0.133 0.000 2.216 90 D HA -0.033 4.607 4.640 0.000 0.000 0.208 90 D C 1.379 177.630 176.300 -0.081 0.000 0.960 90 D CA 0.851 54.906 54.000 0.092 0.000 0.861 90 D CB -0.064 40.763 40.800 0.045 0.000 0.985 90 D HN 0.291 nan 8.370 nan 0.000 0.493 91 Q N 0.069 119.819 119.800 -0.084 0.000 2.360 91 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 91 Q C 1.405 177.285 176.000 -0.201 0.000 0.915 91 Q CA 0.199 55.916 55.803 -0.144 0.000 0.943 91 Q CB 0.415 29.105 28.738 -0.080 0.000 1.064 91 Q HN 0.130 nan 8.270 nan 0.000 0.511 92 S N -0.128 115.421 115.700 -0.252 0.000 2.631 92 S HA 0.160 4.630 4.470 0.000 0.000 0.217 92 S C 0.086 174.662 174.600 -0.040 0.000 0.958 92 S CA -0.541 57.458 58.200 -0.336 0.000 0.920 92 S CB -0.304 62.388 63.200 -0.847 0.000 0.776 92 S HN 0.348 nan 8.310 nan 0.000 0.517 93 F N -1.607 118.263 119.950 -0.134 0.000 2.668 93 F HA 0.862 5.389 4.527 0.000 0.000 0.309 93 F C -0.780 175.061 175.800 0.068 0.000 1.117 93 F CA -0.668 57.317 58.000 -0.025 0.000 0.951 93 F CB 1.351 40.380 39.000 0.048 0.000 1.323 93 F HN -0.031 nan 8.300 nan 0.000 0.451 94 T N 0.503 115.130 114.554 0.122 0.000 2.661 94 T HA 0.652 5.002 4.350 0.000 0.000 0.305 94 T C -2.200 172.634 174.700 0.224 0.000 1.441 94 T CA -0.683 61.423 62.100 0.010 0.000 0.999 94 T CB 1.721 70.591 68.868 0.004 0.000 1.650 94 T HN 1.164 nan 8.240 nan 0.000 0.489 95 K N 0.166 120.673 120.400 0.178 0.000 2.532 95 K HA 0.696 5.016 4.320 0.000 0.000 0.265 95 K C -2.180 174.576 176.600 0.261 0.000 0.948 95 K CA -1.086 55.331 56.287 0.217 0.000 0.842 95 K CB 1.939 34.529 32.500 0.151 0.000 1.392 95 K HN 0.559 nan 8.250 nan 0.000 0.436 96 W N 2.401 123.704 121.300 0.004 0.000 2.998 96 W HA 0.390 5.051 4.660 0.000 0.000 0.335 96 W C -1.601 174.868 176.519 -0.084 0.000 1.110 96 W CA -0.870 56.425 57.345 -0.084 0.000 1.230 96 W CB 1.692 30.974 29.460 -0.296 0.000 1.405 96 W HN 0.741 nan 8.180 nan 0.000 0.493 97 N N 6.239 124.615 118.700 -0.541 0.000 2.415 97 N HA 0.214 4.954 4.740 0.000 0.000 0.246 97 N C -0.040 174.713 175.510 -1.262 0.000 1.078 97 N CA -0.277 52.410 53.050 -0.605 0.000 0.942 97 N CB 0.415 38.714 38.487 -0.315 0.000 1.140 97 N HN 0.457 nan 8.380 nan 0.000 0.501 98 I N 3.170 123.001 120.570 -1.231 0.000 2.845 98 I HA -0.152 4.018 4.170 0.000 0.000 0.296 98 I C 0.204 175.797 176.117 -0.875 0.000 1.216 98 I CA 0.500 60.912 61.300 -1.481 0.000 1.438 98 I CB -0.082 37.507 38.000 -0.685 0.000 1.342 98 I HN 0.707 nan 8.210 nan 0.000 0.577 99 N N 4.587 122.843 118.700 -0.741 0.000 3.322 99 N HA 0.310 5.050 4.740 0.000 0.000 0.233 99 N C -1.095 174.308 175.510 -0.179 0.000 1.399 99 N CA -0.894 51.951 53.050 -0.342 0.000 0.894 99 N CB 0.794 39.104 38.487 -0.295 0.000 1.440 99 N HN 0.418 nan 8.380 nan 0.000 0.503 100 L N 0.323 121.385 121.223 -0.269 0.000 3.062 100 L HA 0.334 4.674 4.340 0.000 0.000 0.255 100 L C 0.648 177.360 176.870 -0.264 0.000 1.274 100 L CA -0.182 54.493 54.840 -0.275 0.000 1.047 100 L CB -0.015 41.763 42.059 -0.468 0.000 1.402 100 L HN 0.600 nan 8.230 nan 0.000 0.550 101 Q N -0.491 119.148 119.800 -0.270 0.000 2.281 101 Q HA 0.076 4.416 4.340 0.000 0.000 0.215 101 Q C 0.964 176.810 176.000 -0.255 0.000 0.867 101 Q CA 0.232 55.831 55.803 -0.339 0.000 0.940 101 Q CB 0.856 29.310 28.738 -0.474 0.000 1.111 101 Q HN 0.563 nan 8.270 nan 0.000 0.513 102 E N 0.098 120.228 120.200 -0.116 0.000 2.371 102 E HA 0.055 4.405 4.350 0.000 0.000 0.194 102 E C 0.132 176.685 176.600 -0.079 0.000 1.012 102 E CA 0.472 56.838 56.400 -0.057 0.000 0.860 102 E CB 0.426 30.165 29.700 0.065 0.000 0.811 102 E HN 0.137 nan 8.360 nan 0.000 0.502 103 M N -0.197 119.344 119.600 -0.098 0.000 2.125 103 M HA 0.336 4.816 4.480 0.000 0.000 0.321 103 M C 0.594 176.859 176.300 -0.059 0.000 0.983 103 M CA -0.485 54.769 55.300 -0.076 0.000 0.934 103 M CB 1.224 33.772 32.600 -0.087 0.000 1.542 103 M HN -0.094 nan 8.290 nan 0.000 0.424 104 A N 3.306 126.132 122.820 0.010 0.000 1.892 104 A HA -0.212 4.108 4.320 0.000 0.000 0.218 104 A C 1.882 179.540 177.584 0.123 0.000 1.188 104 A CA 1.837 53.956 52.037 0.137 0.000 0.631 104 A CB -0.412 18.722 19.000 0.223 0.000 0.822 104 A HN 0.881 nan 8.150 nan 0.000 0.447 105 Q N -0.755 119.079 119.800 0.056 0.000 2.045 105 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 105 Q C 2.182 178.194 176.000 0.021 0.000 0.991 105 Q CA 2.070 57.892 55.803 0.033 0.000 0.851 105 Q CB -0.514 28.225 28.738 0.002 0.000 0.911 105 Q HN 0.963 nan 8.270 nan 0.000 0.418 106 I N -1.994 118.590 120.570 0.022 0.000 2.500 106 I HA -0.091 4.079 4.170 0.000 0.000 0.252 106 I C 2.412 178.630 176.117 0.168 0.000 1.142 106 I CA 0.984 62.323 61.300 0.065 0.000 1.451 106 I CB -0.298 37.781 38.000 0.132 0.000 1.093 106 I HN -0.037 nan 8.210 nan 0.000 0.430 107 R N 1.494 122.041 120.500 0.079 0.000 2.083 107 R HA -0.209 4.131 4.340 0.000 0.000 0.237 107 R C 2.655 179.051 176.300 0.160 0.000 1.137 107 R CA 1.918 58.035 56.100 0.029 0.000 0.951 107 R CB -0.394 29.744 30.300 -0.270 0.000 0.851 107 R HN 0.389 nan 8.270 nan 0.000 0.434 108 R N 0.482 121.122 120.500 0.232 0.000 2.105 108 R HA -0.131 4.209 4.340 0.000 0.000 0.239 108 R C 1.964 178.385 176.300 0.201 0.000 1.135 108 R CA 1.807 58.086 56.100 0.298 0.000 0.967 108 R CB 0.034 30.485 30.300 0.252 0.000 0.861 108 R HN 0.247 nan 8.270 nan 0.000 0.442 109 K N -0.655 119.804 120.400 0.098 0.000 2.031 109 K HA -0.114 4.206 4.320 0.000 0.000 0.205 109 K C 1.976 178.645 176.600 0.116 0.000 1.049 109 K CA 1.352 57.637 56.287 -0.003 0.000 0.939 109 K CB -0.192 32.036 32.500 -0.453 0.000 0.717 109 K HN 0.132 nan 8.250 nan 0.000 0.438 110 F N 2.072 122.114 119.950 0.153 0.000 2.171 110 F HA -0.102 4.425 4.527 0.000 0.000 0.300 110 F C 1.851 177.862 175.800 0.351 0.000 1.090 110 F CA 1.225 59.387 58.000 0.270 0.000 1.293 110 F CB -0.137 38.942 39.000 0.132 0.000 1.013 110 F HN 0.055 nan 8.300 nan 0.000 0.486 111 E N -0.376 120.080 120.200 0.428 0.000 2.526 111 E HA -0.089 4.261 4.350 0.000 0.000 0.198 111 E C 1.595 178.425 176.600 0.383 0.000 1.091 111 E CA 0.142 56.813 56.400 0.452 0.000 0.880 111 E CB -0.294 29.644 29.700 0.398 0.000 0.873 111 E HN 0.487 nan 8.360 nan 0.000 0.527 112 M N 0.090 119.761 119.600 0.119 0.000 2.561 112 M HA 0.125 4.605 4.480 0.000 0.000 0.238 112 M C -0.578 175.349 176.300 -0.621 0.000 1.131 112 M CA 0.503 55.639 55.300 -0.273 0.000 1.046 112 M CB 0.370 32.713 32.600 -0.429 0.000 1.532 112 M HN -0.046 nan 8.290 nan 0.000 0.497 113 F N -2.225 117.895 119.950 0.284 0.000 2.588 113 F HA 0.321 4.848 4.527 0.000 0.000 0.314 113 F C 1.188 177.172 175.800 0.307 0.000 1.069 113 F CA -0.866 57.291 58.000 0.261 0.000 0.931 113 F CB 1.196 40.368 39.000 0.287 0.000 1.260 113 F HN -0.309 nan 8.300 nan 0.000 0.465 114 T N -0.566 114.205 114.554 0.362 0.000 2.939 114 T HA 0.050 4.400 4.350 0.000 0.000 0.254 114 T C -0.667 174.004 174.700 -0.050 0.000 1.041 114 T CA 1.215 63.364 62.100 0.082 0.000 1.142 114 T CB -0.127 68.563 68.868 -0.296 0.000 0.874 114 T HN 0.309 nan 8.240 nan 0.000 0.452 115 Y N 0.001 120.603 120.300 0.504 0.000 2.477 115 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 115 Y C -0.262 176.008 175.900 0.616 0.000 0.981 115 Y CA -1.818 56.546 58.100 0.441 0.000 1.033 115 Y CB 1.690 40.281 38.460 0.218 0.000 1.245 115 Y HN 0.059 nan 8.280 nan 0.000 0.455 116 A N 2.704 125.960 122.820 0.727 0.000 2.520 116 A HA 0.865 5.185 4.320 0.000 0.000 0.298 116 A C -1.465 176.448 177.584 0.548 0.000 1.051 116 A CA -0.926 51.516 52.037 0.675 0.000 0.690 116 A CB 2.012 21.488 19.000 0.792 0.000 1.281 116 A HN 0.795 nan 8.150 nan 0.000 0.402 117 R N 1.297 122.023 120.500 0.377 0.000 2.513 117 R HA 0.778 5.118 4.340 0.000 0.000 0.301 117 R C -1.621 174.745 176.300 0.111 0.000 0.968 117 R CA -0.444 55.584 56.100 -0.119 0.000 0.872 117 R CB 0.992 31.125 30.300 -0.277 0.000 1.177 117 R HN 1.083 nan 8.270 nan 0.000 0.444 118 F N -0.308 119.747 119.950 0.174 0.000 2.770 118 F HA 0.469 4.996 4.527 0.000 0.000 0.313 118 F C -1.615 174.384 175.800 0.332 0.000 1.154 118 F CA -1.367 56.774 58.000 0.235 0.000 0.923 118 F CB 0.888 40.060 39.000 0.286 0.000 1.301 118 F HN 0.236 nan 8.300 nan 0.000 0.449 119 D N 0.799 121.485 120.400 0.477 0.000 2.277 119 D HA 0.597 5.237 4.640 0.000 0.000 0.250 119 D C -0.904 175.617 176.300 0.368 0.000 1.032 119 D CA -0.282 53.934 54.000 0.361 0.000 0.947 119 D CB 2.053 43.027 40.800 0.290 0.000 1.159 119 D HN 0.577 nan 8.370 nan 0.000 0.460 120 S N 0.090 115.945 115.700 0.257 0.000 2.532 120 S HA 0.351 4.821 4.470 0.000 0.000 0.301 120 S C -0.451 174.100 174.600 -0.081 0.000 1.083 120 S CA -0.821 57.434 58.200 0.092 0.000 1.025 120 S CB 2.090 65.439 63.200 0.249 0.000 1.056 120 S HN 0.404 nan 8.310 nan 0.000 0.494 121 E N 2.085 122.128 120.200 -0.262 0.000 2.165 121 E HA 0.478 4.828 4.350 0.000 0.000 0.266 121 E C -1.571 174.827 176.600 -0.337 0.000 0.889 121 E CA -0.595 55.655 56.400 -0.250 0.000 0.756 121 E CB 0.714 30.290 29.700 -0.206 0.000 1.131 121 E HN 0.358 nan 8.360 nan 0.000 0.411 122 I N 3.271 123.557 120.570 -0.473 0.000 2.404 122 I HA 0.262 4.432 4.170 0.000 0.000 0.293 122 I C -0.378 175.438 176.117 -0.502 0.000 0.992 122 I CA -0.165 60.825 61.300 -0.516 0.000 1.149 122 I CB 2.152 39.687 38.000 -0.776 0.000 1.315 122 I HN 0.402 nan 8.210 nan 0.000 0.446 123 T N 7.149 121.552 114.554 -0.252 0.000 2.848 123 T HA 0.634 4.984 4.350 0.000 0.000 0.285 123 T C -0.321 174.314 174.700 -0.108 0.000 0.995 123 T CA -0.635 61.360 62.100 -0.174 0.000 0.970 123 T CB 1.224 70.001 68.868 -0.151 0.000 0.976 123 T HN 0.314 nan 8.240 nan 0.000 0.441 124 M N 2.548 122.063 119.600 -0.142 0.000 2.364 124 M HA 0.555 5.035 4.480 0.000 0.000 0.334 124 M C -0.857 175.312 176.300 -0.218 0.000 1.107 124 M CA -1.009 54.179 55.300 -0.186 0.000 0.988 124 M CB 2.219 34.609 32.600 -0.349 0.000 1.673 124 M HN 0.227 nan 8.290 nan 0.000 0.441 125 V N 4.184 123.976 119.914 -0.203 0.000 2.289 125 V HA 0.352 4.472 4.120 0.000 0.000 0.272 125 V C -2.461 173.544 176.094 -0.148 0.000 1.026 125 V CA -1.498 60.634 62.300 -0.280 0.000 0.807 125 V CB 0.750 32.340 31.823 -0.389 0.000 1.044 125 V HN 0.625 nan 8.190 nan 0.000 0.443 126 P HA 0.413 nan 4.420 nan 0.000 0.285 126 P C -0.620 176.686 177.300 0.010 0.000 1.259 126 P CA -0.189 62.796 63.100 -0.193 0.000 0.794 126 P CB 1.153 32.502 31.700 -0.585 0.000 0.940 127 S N 1.171 116.918 115.700 0.078 0.000 2.647 127 S HA 0.513 4.983 4.470 0.000 0.000 0.300 127 S C -0.577 174.105 174.600 0.136 0.000 1.129 127 S CA -0.816 57.468 58.200 0.139 0.000 1.029 127 S CB 0.714 63.971 63.200 0.095 0.000 1.007 127 S HN 0.092 nan 8.310 nan 0.000 0.484 128 V N 2.624 122.641 119.914 0.172 0.000 2.333 128 V HA 0.680 4.800 4.120 0.000 0.000 0.274 128 V C 0.560 176.700 176.094 0.077 0.000 1.028 128 V CA -0.583 61.791 62.300 0.124 0.000 0.851 128 V CB 0.640 32.532 31.823 0.116 0.000 1.000 128 V HN 1.109 nan 8.190 nan 0.000 0.456 129 A N 4.407 127.262 122.820 0.058 0.000 2.309 129 A HA 0.736 5.056 4.320 0.000 0.000 0.290 129 A C 0.659 178.260 177.584 0.029 0.000 1.206 129 A CA -0.190 51.869 52.037 0.037 0.000 0.850 129 A CB 0.554 19.570 19.000 0.027 0.000 1.118 129 A HN 1.244 nan 8.150 nan 0.000 0.523 130 A N 3.379 126.207 122.820 0.013 0.000 2.671 130 A HA 0.340 4.660 4.320 0.000 0.000 0.306 130 A C 1.021 178.594 177.584 -0.019 0.000 1.473 130 A CA -0.335 51.700 52.037 -0.003 0.000 1.155 130 A CB -0.288 18.694 19.000 -0.031 0.000 1.123 130 A HN 0.908 nan 8.150 nan 0.000 0.545 131 K N 0.734 121.136 120.400 0.004 0.000 2.097 131 K HA -0.084 4.236 4.320 0.000 0.000 0.205 131 K C 0.178 176.763 176.600 -0.024 0.000 1.050 131 K CA 1.487 57.774 56.287 -0.000 0.000 0.938 131 K CB 0.185 32.700 32.500 0.025 0.000 0.718 131 K HN 0.579 nan 8.250 nan 0.000 0.442 132 D N -1.726 118.653 120.400 -0.035 0.000 2.398 132 D HA 0.130 4.770 4.640 0.000 0.000 0.210 132 D C 1.008 177.102 176.300 -0.343 0.000 1.094 132 D CA 0.651 54.592 54.000 -0.098 0.000 0.839 132 D CB 1.415 42.253 40.800 0.064 0.000 0.963 132 D HN 0.361 nan 8.370 nan 0.000 0.506 133 G N -0.120 108.490 108.800 -0.316 0.000 3.131 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.198 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.198 133 G C 0.011 174.628 174.900 -0.473 0.000 1.435 133 G CA -0.643 44.173 45.100 -0.472 0.000 1.016 133 G HN 0.421 nan 8.290 nan 0.000 0.499 134 H N 0.196 119.119 119.070 -0.245 0.000 2.595 134 H HA 0.722 5.278 4.556 0.000 0.000 0.346 134 H C 1.458 176.809 175.328 0.039 0.000 1.181 134 H CA -0.170 55.866 56.048 -0.019 0.000 1.242 134 H CB 1.706 31.552 29.762 0.141 0.000 1.652 134 H HN 0.386 nan 8.280 nan 0.000 0.548 135 I N -2.025 118.639 120.570 0.156 0.000 4.288 135 I HA 0.457 4.627 4.170 0.000 0.000 0.331 135 I C 1.078 177.216 176.117 0.036 0.000 1.322 135 I CA 0.239 61.569 61.300 0.050 0.000 1.149 135 I CB 0.287 38.238 38.000 -0.083 0.000 1.112 135 I HN 0.817 nan 8.210 nan 0.000 0.403 136 G N 2.591 111.434 108.800 0.072 0.000 2.566 136 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 136 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 136 G C -0.204 174.755 174.900 0.099 0.000 1.225 136 G CA 0.574 45.713 45.100 0.065 0.000 0.966 136 G HN 0.781 nan 8.290 nan 0.000 0.560 137 H N 0.447 119.515 119.070 -0.004 0.000 2.725 137 H HA 0.496 5.052 4.556 0.000 0.000 0.283 137 H C -0.304 175.034 175.328 0.017 0.000 1.110 137 H CA -1.079 54.981 56.048 0.021 0.000 1.289 137 H CB 0.048 29.817 29.762 0.010 0.000 1.400 137 H HN 0.298 nan 8.280 nan 0.000 0.493 138 I N 6.361 126.855 120.570 -0.127 0.000 2.325 138 I HA 0.103 4.273 4.170 0.000 0.000 0.291 138 I C -0.002 175.972 176.117 -0.239 0.000 1.019 138 I CA -0.449 60.776 61.300 -0.126 0.000 1.302 138 I CB 1.258 39.261 38.000 0.006 0.000 1.401 138 I HN 0.326 nan 8.210 nan 0.000 0.485 139 V N 7.468 127.263 119.914 -0.198 0.000 2.487 139 V HA 0.470 4.591 4.120 0.000 0.000 0.298 139 V C 0.175 176.281 176.094 0.020 0.000 1.028 139 V CA -0.673 61.548 62.300 -0.131 0.000 0.860 139 V CB 2.047 33.773 31.823 -0.162 0.000 0.991 139 V HN 0.567 nan 8.190 nan 0.000 0.427 140 M N 3.982 123.661 119.600 0.131 0.000 2.537 140 M HA 0.564 5.044 4.480 0.000 0.000 0.324 140 M C -0.515 175.651 176.300 -0.224 0.000 1.187 140 M CA -0.398 54.875 55.300 -0.046 0.000 0.993 140 M CB 1.656 34.262 32.600 0.009 0.000 1.666 140 M HN 0.755 nan 8.290 nan 0.000 0.461 141 Q N 1.742 121.220 119.800 -0.536 0.000 2.292 141 Q HA 0.453 4.793 4.340 0.000 0.000 0.270 141 Q C -2.213 173.430 176.000 -0.594 0.000 1.024 141 Q CA -0.388 55.009 55.803 -0.676 0.000 0.768 141 Q CB 1.689 30.032 28.738 -0.659 0.000 1.250 141 Q HN 0.628 nan 8.270 nan 0.000 0.447 142 Y N 3.324 123.554 120.300 -0.116 0.000 2.345 142 Y HA 0.405 4.955 4.550 0.000 0.000 0.331 142 Y C -0.151 175.764 175.900 0.025 0.000 0.959 142 Y CA -0.626 57.501 58.100 0.044 0.000 1.204 142 Y CB 1.577 40.091 38.460 0.090 0.000 1.135 142 Y HN 0.565 nan 8.280 nan 0.000 0.477 143 M N 4.438 124.177 119.600 0.232 0.000 2.294 143 M HA 0.391 4.871 4.480 0.000 0.000 0.335 143 M C -1.738 174.666 176.300 0.173 0.000 1.079 143 M CA -1.006 54.382 55.300 0.147 0.000 0.982 143 M CB 1.125 33.789 32.600 0.107 0.000 1.651 143 M HN 0.681 nan 8.290 nan 0.000 0.437 144 Y N 5.444 125.743 120.300 -0.002 0.000 2.383 144 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 144 Y C -1.417 174.452 175.900 -0.051 0.000 0.986 144 Y CA -0.770 57.324 58.100 -0.010 0.000 1.175 144 Y CB 0.763 39.213 38.460 -0.016 0.000 1.152 144 Y HN 0.419 nan 8.280 nan 0.000 0.511 145 V N 10.285 129.951 119.914 -0.413 0.000 2.277 145 V HA 0.307 4.427 4.120 0.000 0.000 0.269 145 V C -2.171 173.504 176.094 -0.699 0.000 1.036 145 V CA -2.033 59.970 62.300 -0.495 0.000 0.821 145 V CB 0.617 32.265 31.823 -0.292 0.000 1.052 145 V HN 0.716 nan 8.190 nan 0.000 0.462 146 P HA 0.147 nan 4.420 nan 0.000 0.269 146 P C -2.491 174.621 177.300 -0.314 0.000 1.215 146 P CA -1.202 61.528 63.100 -0.617 0.000 0.780 146 P CB -0.217 31.223 31.700 -0.434 0.000 0.898 147 P HA -0.037 nan 4.420 nan 0.000 0.260 147 P C 0.920 178.140 177.300 -0.134 0.000 1.185 147 P CA 1.266 64.277 63.100 -0.149 0.000 0.763 147 P CB -0.105 31.527 31.700 -0.114 0.000 0.776 148 G N 2.282 111.007 108.800 -0.126 0.000 2.436 148 G HA2 -0.121 3.839 3.960 0.000 0.000 0.204 148 G HA3 -0.121 3.839 3.960 0.000 0.000 0.204 148 G C 0.342 175.175 174.900 -0.112 0.000 1.026 148 G CA 0.017 45.055 45.100 -0.103 0.000 0.658 148 G HN 0.833 nan 8.290 nan 0.000 0.499 149 A N 2.363 125.093 122.820 -0.150 0.000 2.425 149 A HA 0.612 4.932 4.320 0.000 0.000 0.242 149 A C -1.352 176.133 177.584 -0.166 0.000 1.077 149 A CA -0.130 51.809 52.037 -0.163 0.000 0.781 149 A CB -0.156 18.715 19.000 -0.215 0.000 1.020 149 A HN 0.386 nan 8.150 nan 0.000 0.494 150 P HA 0.166 nan 4.420 nan 0.000 0.267 150 P C -0.736 176.418 177.300 -0.244 0.000 1.209 150 P CA 0.480 63.482 63.100 -0.164 0.000 0.763 150 P CB 0.295 31.908 31.700 -0.145 0.000 0.816 151 I N 6.287 126.743 120.570 -0.190 0.000 2.371 151 I HA 0.177 4.347 4.170 0.000 0.000 0.290 151 I C -1.541 174.433 176.117 -0.238 0.000 1.028 151 I CA -2.384 58.786 61.300 -0.216 0.000 1.345 151 I CB 1.037 38.965 38.000 -0.120 0.000 1.407 151 I HN 0.190 nan 8.210 nan 0.000 0.501 152 P HA 0.035 nan 4.420 nan 0.000 0.268 152 P C 0.367 177.604 177.300 -0.105 0.000 1.204 152 P CA -0.040 62.793 63.100 -0.445 0.000 0.768 152 P CB 0.716 31.750 31.700 -1.110 0.000 0.842 153 T N -1.756 112.779 114.554 -0.031 0.000 3.023 153 T HA 0.162 4.512 4.350 0.000 0.000 0.253 153 T C 0.677 175.474 174.700 0.162 0.000 1.038 153 T CA 0.140 62.323 62.100 0.138 0.000 0.962 153 T CB -0.300 68.630 68.868 0.105 0.000 1.018 153 T HN 0.599 nan 8.240 nan 0.000 0.521 154 T N -0.452 114.015 114.554 -0.144 0.000 2.864 154 T HA 0.479 4.830 4.350 0.000 0.000 0.299 154 T C 0.738 175.067 174.700 -0.619 0.000 1.166 154 T CA -1.123 60.813 62.100 -0.274 0.000 1.007 154 T CB 2.197 71.055 68.868 -0.017 0.000 1.219 154 T HN 0.179 nan 8.240 nan 0.000 0.506 155 R N 0.096 120.242 120.500 -0.590 0.000 2.285 155 R HA 0.080 4.420 4.340 0.000 0.000 0.213 155 R C 0.076 176.212 176.300 -0.273 0.000 1.068 155 R CA 1.120 56.919 56.100 -0.503 0.000 1.004 155 R CB -0.265 29.892 30.300 -0.239 0.000 0.873 155 R HN 0.538 nan 8.270 nan 0.000 0.467 156 D N 0.763 121.143 120.400 -0.032 0.000 2.501 156 D HA 0.042 4.682 4.640 0.000 0.000 0.224 156 D C -0.617 175.813 176.300 0.218 0.000 1.202 156 D CA -0.201 53.845 54.000 0.077 0.000 0.829 156 D CB 0.114 40.940 40.800 0.043 0.000 1.023 156 D HN 0.243 nan 8.370 nan 0.000 0.499 157 D N 0.901 121.481 120.400 0.300 0.000 2.478 157 D HA -0.141 4.499 4.640 0.000 0.000 0.234 157 D C 1.369 177.785 176.300 0.194 0.000 1.154 157 D CA 0.010 54.116 54.000 0.176 0.000 0.874 157 D CB 0.974 41.735 40.800 -0.065 0.000 1.198 157 D HN 0.164 nan 8.370 nan 0.000 0.455 158 Y N 2.595 122.905 120.300 0.016 0.000 2.333 158 Y HA -0.041 4.509 4.550 0.000 0.000 0.290 158 Y C 1.829 177.717 175.900 -0.020 0.000 1.144 158 Y CA 1.070 59.181 58.100 0.019 0.000 1.228 158 Y CB -0.791 37.668 38.460 -0.003 0.000 0.985 158 Y HN 0.334 nan 8.280 nan 0.000 0.542 159 A N 0.480 122.776 122.820 -0.873 0.000 2.024 159 A HA -0.181 4.139 4.320 0.000 0.000 0.220 159 A C 1.797 179.097 177.584 -0.475 0.000 1.164 159 A CA 1.458 52.970 52.037 -0.874 0.000 0.643 159 A CB -1.651 16.834 19.000 -0.858 0.000 0.806 159 A HN 0.775 nan 8.150 nan 0.000 0.451 160 W N 0.053 121.239 121.300 -0.190 0.000 2.611 160 W HA -0.092 4.568 4.660 0.000 0.000 0.251 160 W C 2.313 178.818 176.519 -0.023 0.000 1.265 160 W CA 0.857 58.145 57.345 -0.094 0.000 1.295 160 W CB -0.136 29.282 29.460 -0.070 0.000 1.129 160 W HN 0.460 nan 8.180 nan 0.000 0.630 161 Q N -0.054 119.831 119.800 0.141 0.000 2.234 161 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 161 Q C 1.440 177.509 176.000 0.115 0.000 0.980 161 Q CA 1.344 57.224 55.803 0.128 0.000 0.869 161 Q CB -0.387 28.404 28.738 0.089 0.000 0.912 161 Q HN 0.031 nan 8.270 nan 0.000 0.436 162 S N -0.723 115.008 115.700 0.053 0.000 3.631 162 S HA -0.189 4.281 4.470 0.000 0.000 0.366 162 S C 0.901 175.528 174.600 0.044 0.000 0.993 162 S CA 0.168 58.394 58.200 0.044 0.000 1.167 162 S CB -1.295 61.983 63.200 0.130 0.000 0.909 162 S HN 0.756 nan 8.310 nan 0.000 0.478 163 G N -0.366 108.445 108.800 0.018 0.000 2.470 163 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 163 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 163 G C 1.041 175.951 174.900 0.017 0.000 1.121 163 G CA 1.539 46.655 45.100 0.027 0.000 0.766 163 G HN 0.669 nan 8.290 nan 0.000 0.553 164 T N -1.128 113.425 114.554 -0.002 0.000 3.168 164 T HA 0.108 4.458 4.350 0.000 0.000 0.261 164 T C 0.759 175.453 174.700 -0.009 0.000 0.931 164 T CA -0.580 61.517 62.100 -0.005 0.000 0.949 164 T CB 0.261 69.118 68.868 -0.019 0.000 1.229 164 T HN 0.234 nan 8.240 nan 0.000 0.504 165 N N 1.582 120.262 118.700 -0.035 0.000 2.415 165 N HA 0.456 5.196 4.740 0.000 0.000 0.248 165 N C -0.287 175.232 175.510 0.015 0.000 1.271 165 N CA -0.295 52.730 53.050 -0.041 0.000 0.913 165 N CB 0.511 38.939 38.487 -0.097 0.000 1.129 165 N HN 0.337 nan 8.380 nan 0.000 0.444 166 A N 1.128 123.975 122.820 0.045 0.000 2.320 166 A HA 0.385 4.705 4.320 0.000 0.000 0.287 166 A C -0.285 177.314 177.584 0.024 0.000 1.181 166 A CA -0.163 51.898 52.037 0.040 0.000 0.831 166 A CB 0.402 19.418 19.000 0.027 0.000 1.102 166 A HN 0.488 nan 8.150 nan 0.000 0.513 167 S N 0.623 116.341 115.700 0.030 0.000 2.536 167 S HA 0.656 5.126 4.470 0.000 0.000 0.298 167 S C -0.718 173.875 174.600 -0.011 0.000 1.083 167 S CA -0.474 57.718 58.200 -0.013 0.000 0.995 167 S CB 1.770 64.962 63.200 -0.014 0.000 1.058 167 S HN 0.616 nan 8.310 nan 0.000 0.488 168 V N 3.241 123.119 119.914 -0.060 0.000 2.444 168 V HA 0.525 4.645 4.120 0.000 0.000 0.294 168 V C -1.377 174.759 176.094 0.070 0.000 1.022 168 V CA -0.571 61.788 62.300 0.098 0.000 0.850 168 V CB 1.044 32.955 31.823 0.147 0.000 0.992 168 V HN 0.782 nan 8.190 nan 0.000 0.426 169 F N 3.537 123.625 119.950 0.230 0.000 2.436 169 F HA 0.576 5.103 4.527 0.000 0.000 0.340 169 F C -0.280 175.714 175.800 0.323 0.000 1.113 169 F CA -0.362 57.767 58.000 0.216 0.000 1.022 169 F CB 1.504 40.572 39.000 0.114 0.000 1.128 169 F HN 0.592 nan 8.300 nan 0.000 0.466 170 W N 5.035 126.506 121.300 0.286 0.000 2.702 170 W HA 0.518 5.178 4.660 0.000 0.000 0.331 170 W C -1.416 175.207 176.519 0.173 0.000 1.049 170 W CA -0.866 56.627 57.345 0.247 0.000 1.230 170 W CB 1.337 30.989 29.460 0.321 0.000 1.408 170 W HN 0.450 nan 8.180 nan 0.000 0.492 171 Q N 5.131 124.543 119.800 -0.646 0.000 2.322 171 Q HA 0.129 4.469 4.340 0.000 0.000 0.265 171 Q C 0.002 175.179 176.000 -1.372 0.000 0.985 171 Q CA -0.716 54.669 55.803 -0.696 0.000 0.849 171 Q CB 0.886 29.447 28.738 -0.295 0.000 1.274 171 Q HN 0.646 nan 8.270 nan 0.000 0.449 172 H N 3.253 121.579 119.070 -1.241 0.000 3.094 172 H HA 0.012 4.568 4.556 0.000 0.000 0.320 172 H C 0.609 175.650 175.328 -0.477 0.000 1.000 172 H CA 2.183 57.604 56.048 -1.045 0.000 1.413 172 H CB 0.468 30.013 29.762 -0.363 0.000 1.405 172 H HN 0.974 nan 8.280 nan 0.000 0.586 173 G N 4.254 112.596 108.800 -0.764 0.000 2.284 173 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 173 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 173 G C 0.123 174.860 174.900 -0.273 0.000 1.009 173 G CA 0.011 44.780 45.100 -0.552 0.000 0.625 173 G HN 0.655 nan 8.290 nan 0.000 0.501 174 Q N 1.625 121.255 119.800 -0.282 0.000 2.312 174 Q HA 0.450 4.790 4.340 0.000 0.000 0.236 174 Q C -2.020 174.039 176.000 0.099 0.000 0.965 174 Q CA -1.450 54.293 55.803 -0.100 0.000 0.894 174 Q CB 0.955 29.616 28.738 -0.128 0.000 1.225 174 Q HN 0.362 nan 8.270 nan 0.000 0.478 175 P HA 0.003 nan 4.420 nan 0.000 0.269 175 P C -0.525 176.844 177.300 0.114 0.000 1.217 175 P CA -0.004 63.063 63.100 -0.055 0.000 0.783 175 P CB 0.233 31.929 31.700 -0.007 0.000 0.898 176 F N 1.697 121.746 119.950 0.166 0.000 2.612 176 F HA 0.062 4.589 4.527 0.000 0.000 0.389 176 F C -0.967 174.861 175.800 0.047 0.000 1.055 176 F CA -1.109 56.902 58.000 0.017 0.000 1.232 176 F CB -1.366 37.594 39.000 -0.067 0.000 1.044 176 F HN 0.230 nan 8.300 nan 0.000 0.560 177 P HA 0.209 nan 4.420 nan 0.000 0.269 177 P C -0.717 176.673 177.300 0.150 0.000 1.215 177 P CA -0.413 62.824 63.100 0.229 0.000 0.780 177 P CB 1.154 32.998 31.700 0.240 0.000 0.898 178 R N 1.998 122.613 120.500 0.191 0.000 2.579 178 R HA 0.548 4.888 4.340 0.000 0.000 0.260 178 R C -1.613 174.782 176.300 0.157 0.000 1.103 178 R CA -0.593 55.523 56.100 0.028 0.000 0.942 178 R CB 0.984 31.287 30.300 0.006 0.000 1.251 178 R HN 0.501 nan 8.270 nan 0.000 0.450 179 F N -0.622 119.353 119.950 0.041 0.000 2.686 179 F HA 0.689 5.216 4.527 0.000 0.000 0.311 179 F C -1.297 174.523 175.800 0.034 0.000 1.128 179 F CA -0.983 57.046 58.000 0.048 0.000 0.946 179 F CB 1.611 40.647 39.000 0.059 0.000 1.336 179 F HN 0.250 nan 8.300 nan 0.000 0.457 180 S N 0.985 116.826 115.700 0.235 0.000 2.621 180 S HA 0.859 5.329 4.470 0.000 0.000 0.302 180 S C -1.088 173.651 174.600 0.231 0.000 1.093 180 S CA -0.752 57.533 58.200 0.142 0.000 1.017 180 S CB 1.645 64.919 63.200 0.123 0.000 1.077 180 S HN 0.584 nan 8.310 nan 0.000 0.517 181 L N 2.923 124.250 121.223 0.172 0.000 2.438 181 L HA 0.471 4.811 4.340 0.000 0.000 0.270 181 L C -2.492 174.479 176.870 0.168 0.000 0.972 181 L CA -2.065 52.877 54.840 0.170 0.000 0.831 181 L CB 2.217 44.363 42.059 0.146 0.000 1.273 181 L HN 0.399 nan 8.230 nan 0.000 0.405 182 P HA 0.008 nan 4.420 nan 0.000 0.272 182 P C -0.500 176.908 177.300 0.180 0.000 1.240 182 P CA -0.384 62.820 63.100 0.173 0.000 0.791 182 P CB 0.420 32.201 31.700 0.134 0.000 0.978 183 F N 1.505 121.475 119.950 0.034 0.000 2.569 183 F HA -0.013 4.514 4.527 0.000 0.000 0.395 183 F C 0.776 176.540 175.800 -0.060 0.000 1.028 183 F CA 0.250 58.202 58.000 -0.080 0.000 1.158 183 F CB -0.335 38.560 39.000 -0.177 0.000 1.023 183 F HN 0.116 nan 8.300 nan 0.000 0.547 184 L N 3.911 124.853 121.223 -0.469 0.000 2.477 184 L HA 0.076 4.416 4.340 0.000 0.000 0.220 184 L C 1.473 178.035 176.870 -0.514 0.000 1.106 184 L CA 0.099 54.727 54.840 -0.353 0.000 0.851 184 L CB -0.709 41.304 42.059 -0.075 0.000 0.994 184 L HN 0.595 nan 8.230 nan 0.000 0.462 185 S N 0.843 115.915 115.700 -1.045 0.000 2.569 185 S HA 0.071 4.541 4.470 0.000 0.000 0.274 185 S C 1.326 175.678 174.600 -0.414 0.000 1.353 185 S CA -0.363 57.444 58.200 -0.657 0.000 1.023 185 S CB 0.597 63.353 63.200 -0.740 0.000 0.876 185 S HN 0.342 nan 8.310 nan 0.000 0.540 186 I N 0.795 121.253 120.570 -0.187 0.000 3.578 186 I HA 0.404 4.574 4.170 0.000 0.000 0.295 186 I C 0.730 176.815 176.117 -0.054 0.000 1.280 186 I CA -0.256 60.984 61.300 -0.099 0.000 1.347 186 I CB -0.404 37.559 38.000 -0.062 0.000 1.051 186 I HN 0.430 nan 8.210 nan 0.000 0.460 187 A N 0.868 123.660 122.820 -0.047 0.000 2.326 187 A HA 0.622 4.942 4.320 0.000 0.000 0.303 187 A C 1.122 178.736 177.584 0.051 0.000 1.164 187 A CA -0.218 51.812 52.037 -0.011 0.000 0.929 187 A CB 0.867 19.861 19.000 -0.010 0.000 1.363 187 A HN 0.136 nan 8.150 nan 0.000 0.498 188 S N -0.858 114.819 115.700 -0.038 0.000 2.496 188 S HA 0.442 4.912 4.470 0.000 0.000 0.224 188 S C 0.566 175.052 174.600 -0.188 0.000 0.996 188 S CA 0.736 58.891 58.200 -0.075 0.000 0.927 188 S CB -0.152 62.916 63.200 -0.221 0.000 0.774 188 S HN 1.260 nan 8.310 nan 0.000 0.524 189 A N 0.210 122.960 122.820 -0.117 0.000 2.606 189 A HA 0.695 5.015 4.320 0.000 0.000 0.293 189 A C -1.796 175.811 177.584 0.039 0.000 1.082 189 A CA -0.766 51.194 52.037 -0.130 0.000 0.685 189 A CB 0.550 19.367 19.000 -0.304 0.000 1.284 189 A HN 0.129 nan 8.150 nan 0.000 0.408 190 Y N -0.039 120.411 120.300 0.251 0.000 2.309 190 Y HA 0.413 4.963 4.550 0.000 0.000 0.327 190 Y C -0.241 175.773 175.900 0.191 0.000 1.172 190 Y CA 0.314 58.515 58.100 0.168 0.000 1.280 190 Y CB 0.364 38.899 38.460 0.125 0.000 1.234 190 Y HN 0.522 nan 8.280 nan 0.000 0.512 191 Y N 3.113 123.632 120.300 0.365 0.000 2.365 191 Y HA 0.086 4.636 4.550 0.000 0.000 0.340 191 Y C 1.047 177.063 175.900 0.193 0.000 1.016 191 Y CA -0.419 57.878 58.100 0.329 0.000 1.196 191 Y CB 0.860 39.446 38.460 0.210 0.000 1.167 191 Y HN 0.585 nan 8.280 nan 0.000 0.509 192 M N 2.432 122.230 119.600 0.331 0.000 2.435 192 M HA 0.131 4.611 4.480 0.000 0.000 0.265 192 M C -0.676 175.436 176.300 -0.313 0.000 1.104 192 M CA 0.820 56.169 55.300 0.081 0.000 1.140 192 M CB -0.177 32.587 32.600 0.273 0.000 1.372 192 M HN 0.426 nan 8.290 nan 0.000 0.456 193 F N -1.350 118.711 119.950 0.184 0.000 2.588 193 F HA 0.435 4.962 4.527 0.000 0.000 0.310 193 F C -0.950 174.976 175.800 0.211 0.000 1.082 193 F CA -1.262 56.814 58.000 0.126 0.000 0.929 193 F CB 1.658 40.693 39.000 0.059 0.000 1.254 193 F HN -0.125 nan 8.300 nan 0.000 0.455 194 Y N 1.894 122.221 120.300 0.046 0.000 2.301 194 Y HA 0.276 4.827 4.550 0.000 0.000 0.325 194 Y C -0.889 174.868 175.900 -0.237 0.000 1.103 194 Y CA -1.411 56.612 58.100 -0.128 0.000 1.182 194 Y CB 0.968 39.215 38.460 -0.355 0.000 1.139 194 Y HN 0.567 nan 8.280 nan 0.000 0.443 195 D N 3.843 124.007 120.400 -0.394 0.000 2.713 195 D HA 0.454 5.094 4.640 0.000 0.000 0.229 195 D C 0.032 176.075 176.300 -0.428 0.000 1.136 195 D CA 0.689 54.516 54.000 -0.288 0.000 1.010 195 D CB -0.270 40.508 40.800 -0.035 0.000 1.084 195 D HN 0.779 nan 8.370 nan 0.000 0.495 196 G N 0.336 108.681 108.800 -0.758 0.000 2.682 196 G HA2 0.506 4.466 3.960 0.000 0.000 0.290 196 G HA3 0.506 4.466 3.960 0.000 0.000 0.290 196 G C -1.739 173.018 174.900 -0.237 0.000 1.425 196 G CA -0.669 44.114 45.100 -0.529 0.000 0.807 196 G HN 0.111 nan 8.290 nan 0.000 0.482 197 Y N -0.735 119.634 120.300 0.115 0.000 2.633 197 Y HA 0.405 4.955 4.550 0.000 0.000 0.339 197 Y C 0.491 176.469 175.900 0.130 0.000 1.045 197 Y CA -0.851 57.346 58.100 0.162 0.000 1.098 197 Y CB 2.013 40.541 38.460 0.113 0.000 1.296 197 Y HN 0.545 nan 8.280 nan 0.000 0.494 198 D N -1.106 119.439 120.400 0.241 0.000 2.336 198 D HA 0.385 5.025 4.640 0.000 0.000 0.228 198 D C 0.432 176.788 176.300 0.093 0.000 1.120 198 D CA 0.299 54.373 54.000 0.123 0.000 0.839 198 D CB 0.167 40.996 40.800 0.048 0.000 0.932 198 D HN 0.686 nan 8.370 nan 0.000 0.509 199 G N 0.189 109.061 108.800 0.120 0.000 2.428 199 G HA2 0.360 4.320 3.960 0.000 0.000 0.304 199 G HA3 0.360 4.320 3.960 0.000 0.000 0.304 199 G C -1.548 173.356 174.900 0.008 0.000 1.303 199 G CA -0.394 44.732 45.100 0.043 0.000 0.825 199 G HN 0.077 nan 8.290 nan 0.000 0.484 200 D N -0.598 119.776 120.400 -0.043 0.000 2.623 200 D HA 0.307 4.947 4.640 0.000 0.000 0.252 200 D C 0.815 177.052 176.300 -0.105 0.000 1.294 200 D CA 0.272 54.218 54.000 -0.090 0.000 0.824 200 D CB 0.351 41.121 40.800 -0.051 0.000 1.070 200 D HN 0.614 nan 8.370 nan 0.000 0.487 201 T N -3.162 111.319 114.554 -0.122 0.000 2.949 201 T HA 0.324 4.674 4.350 0.000 0.000 0.287 201 T C 1.229 175.834 174.700 -0.159 0.000 1.034 201 T CA -0.896 61.138 62.100 -0.110 0.000 1.018 201 T CB 0.833 69.599 68.868 -0.170 0.000 1.135 201 T HN 0.073 nan 8.240 nan 0.000 0.532 202 Y N 1.008 121.259 120.300 -0.082 0.000 2.384 202 Y HA 0.028 4.579 4.550 0.000 0.000 0.289 202 Y C 1.710 177.589 175.900 -0.035 0.000 1.152 202 Y CA 1.240 59.295 58.100 -0.074 0.000 1.258 202 Y CB -0.827 37.601 38.460 -0.053 0.000 0.979 202 Y HN 0.730 nan 8.280 nan 0.000 0.549 203 K N 0.441 120.383 120.400 -0.764 0.000 2.397 203 K HA 0.315 4.635 4.320 0.000 0.000 0.202 203 K C -0.058 176.426 176.600 -0.192 0.000 1.022 203 K CA 0.007 56.014 56.287 -0.466 0.000 1.141 203 K CB 0.225 32.339 32.500 -0.644 0.000 0.857 203 K HN 0.035 nan 8.250 nan 0.000 0.514 204 S N 1.825 117.457 115.700 -0.114 0.000 2.576 204 S HA 0.172 4.642 4.470 0.000 0.000 0.276 204 S C 0.010 174.733 174.600 0.205 0.000 1.339 204 S CA -0.647 57.577 58.200 0.041 0.000 1.039 204 S CB 0.767 64.009 63.200 0.069 0.000 0.902 204 S HN 0.277 nan 8.310 nan 0.000 0.516 205 R N 0.857 121.460 120.500 0.171 0.000 2.582 205 R HA 0.304 4.644 4.340 0.000 0.000 0.271 205 R C -0.914 175.498 176.300 0.187 0.000 1.078 205 R CA -0.291 55.899 56.100 0.150 0.000 1.127 205 R CB 0.420 30.743 30.300 0.039 0.000 1.038 205 R HN 0.626 nan 8.270 nan 0.000 0.500 206 Y N 0.449 120.680 120.300 -0.115 0.000 2.446 206 Y HA 0.494 5.044 4.550 0.000 0.000 0.345 206 Y C 0.293 176.069 175.900 -0.206 0.000 0.984 206 Y CA 0.375 58.212 58.100 -0.438 0.000 1.058 206 Y CB 1.714 39.869 38.460 -0.508 0.000 1.220 206 Y HN 0.883 nan 8.280 nan 0.000 0.455 207 G N 2.195 110.601 108.800 -0.656 0.000 2.610 207 G HA2 -0.219 3.741 3.960 0.000 0.000 0.304 207 G HA3 -0.219 3.741 3.960 0.000 0.000 0.304 207 G C 0.574 175.386 174.900 -0.147 0.000 1.309 207 G CA -0.100 44.740 45.100 -0.433 0.000 0.906 207 G HN 1.353 nan 8.290 nan 0.000 0.521 208 T N -2.027 112.457 114.554 -0.116 0.000 2.996 208 T HA -0.030 4.320 4.350 0.000 0.000 0.271 208 T C 2.361 176.885 174.700 -0.292 0.000 1.126 208 T CA 2.290 64.307 62.100 -0.138 0.000 1.103 208 T CB -0.032 68.835 68.868 -0.001 0.000 0.870 208 T HN 1.692 nan 8.240 nan 0.000 0.528 209 V N 0.912 120.596 119.914 -0.383 0.000 2.594 209 V HA -0.105 4.015 4.120 0.000 0.000 0.253 209 V C 2.539 178.400 176.094 -0.387 0.000 1.069 209 V CA 1.411 63.333 62.300 -0.630 0.000 1.082 209 V CB -0.483 31.081 31.823 -0.431 0.000 0.680 209 V HN 0.512 nan 8.190 nan 0.000 0.469 210 V N 0.805 120.548 119.914 -0.286 0.000 2.427 210 V HA -0.168 3.952 4.120 0.000 0.000 0.248 210 V C 2.516 178.420 176.094 -0.317 0.000 1.051 210 V CA 2.490 64.644 62.300 -0.242 0.000 1.048 210 V CB -0.800 30.927 31.823 -0.159 0.000 0.666 210 V HN 0.837 nan 8.190 nan 0.000 0.456 211 T N -3.417 110.879 114.554 -0.430 0.000 2.990 211 T HA 0.105 4.455 4.350 0.000 0.000 0.249 211 T C 0.876 175.463 174.700 -0.189 0.000 1.039 211 T CA 0.091 61.966 62.100 -0.376 0.000 1.036 211 T CB -0.156 68.329 68.868 -0.637 0.000 0.994 211 T HN 0.359 nan 8.240 nan 0.000 0.489 212 N N 2.826 121.408 118.700 -0.198 0.000 2.920 212 N HA 0.258 4.998 4.740 0.000 0.000 0.310 212 N C -1.159 174.256 175.510 -0.159 0.000 1.384 212 N CA -0.260 52.714 53.050 -0.126 0.000 1.083 212 N CB 0.285 38.737 38.487 -0.059 0.000 1.389 212 N HN 0.393 nan 8.380 nan 0.000 0.521 213 D N 0.669 120.973 120.400 -0.161 0.000 2.339 213 D HA 0.138 4.778 4.640 0.000 0.000 0.241 213 D C 0.638 176.869 176.300 -0.114 0.000 1.183 213 D CA -0.198 53.708 54.000 -0.156 0.000 0.859 213 D CB 0.760 41.470 40.800 -0.151 0.000 1.067 213 D HN -0.042 nan 8.370 nan 0.000 0.484 214 M N 2.227 121.753 119.600 -0.124 0.000 2.371 214 M HA 0.286 4.766 4.480 0.000 0.000 0.246 214 M C 1.113 177.435 176.300 0.036 0.000 1.103 214 M CA -0.028 55.235 55.300 -0.062 0.000 1.010 214 M CB -0.598 31.920 32.600 -0.136 0.000 1.457 214 M HN 0.592 nan 8.290 nan 0.000 0.486 215 G N 0.581 109.346 108.800 -0.059 0.000 2.512 215 G HA2 -0.157 3.803 3.960 0.000 0.000 0.210 215 G HA3 -0.157 3.803 3.960 0.000 0.000 0.210 215 G C -0.685 174.160 174.900 -0.092 0.000 1.295 215 G CA -0.539 44.521 45.100 -0.068 0.000 0.934 215 G HN 0.257 nan 8.290 nan 0.000 0.554 216 T N 0.284 114.795 114.554 -0.073 0.000 2.876 216 T HA 0.581 4.931 4.350 0.000 0.000 0.289 216 T C -0.778 173.972 174.700 0.084 0.000 1.014 216 T CA -0.319 61.749 62.100 -0.054 0.000 0.986 216 T CB 1.958 70.778 68.868 -0.079 0.000 1.021 216 T HN 1.222 nan 8.240 nan 0.000 0.458 217 L N 2.863 124.173 121.223 0.144 0.000 2.265 217 L HA 0.616 4.956 4.340 0.000 0.000 0.289 217 L C -1.022 176.008 176.870 0.266 0.000 1.033 217 L CA -0.488 54.518 54.840 0.277 0.000 0.814 217 L CB -0.001 42.294 42.059 0.393 0.000 1.203 217 L HN 0.799 nan 8.230 nan 0.000 0.423 218 C N 3.321 122.765 119.300 0.239 0.000 2.303 218 C HA 0.800 5.260 4.460 0.000 0.000 0.326 218 C C 0.225 175.494 174.990 0.465 0.000 1.285 218 C CA -0.492 58.701 59.018 0.291 0.000 1.675 218 C CB 0.595 28.360 27.740 0.043 0.000 2.289 218 C HN 0.928 nan 8.230 nan 0.000 0.512 219 S N 2.382 118.364 115.700 0.469 0.000 2.607 219 S HA 0.919 5.389 4.470 0.000 0.000 0.303 219 S C -0.535 174.158 174.600 0.154 0.000 1.086 219 S CA -0.898 57.458 58.200 0.259 0.000 0.995 219 S CB 1.742 65.069 63.200 0.211 0.000 1.084 219 S HN 0.907 nan 8.310 nan 0.000 0.507 220 R N -0.036 120.339 120.500 -0.209 0.000 2.664 220 R HA 0.522 4.862 4.340 0.000 0.000 0.266 220 R C -1.970 174.141 176.300 -0.315 0.000 1.046 220 R CA -0.800 55.107 56.100 -0.323 0.000 0.885 220 R CB 0.432 30.205 30.300 -0.879 0.000 1.254 220 R HN 0.550 nan 8.270 nan 0.000 0.465 221 I N 3.492 123.934 120.570 -0.213 0.000 2.337 221 I HA 0.079 4.250 4.170 0.000 0.000 0.291 221 I C 1.268 177.309 176.117 -0.127 0.000 1.046 221 I CA -0.607 60.623 61.300 -0.118 0.000 1.324 221 I CB 1.732 39.714 38.000 -0.030 0.000 1.409 221 I HN 0.544 nan 8.210 nan 0.000 0.494 222 V N 4.416 124.267 119.914 -0.106 0.000 2.358 222 V HA -0.156 3.964 4.120 0.000 0.000 0.246 222 V C 1.250 177.336 176.094 -0.014 0.000 1.047 222 V CA 1.299 63.555 62.300 -0.074 0.000 1.035 222 V CB -0.754 31.087 31.823 0.029 0.000 0.658 222 V HN 0.810 nan 8.190 nan 0.000 0.452 223 T N 2.120 116.679 114.554 0.009 0.000 2.946 223 T HA 0.146 4.496 4.350 0.000 0.000 0.312 223 T C 0.605 175.366 174.700 0.102 0.000 1.066 223 T CA 0.330 62.451 62.100 0.034 0.000 1.138 223 T CB 0.419 69.299 68.868 0.020 0.000 1.014 223 T HN 0.668 nan 8.240 nan 0.000 0.544 224 S N 1.995 117.718 115.700 0.039 0.000 2.634 224 S HA 0.217 4.687 4.470 0.000 0.000 0.261 224 S C 0.212 174.673 174.600 -0.231 0.000 1.271 224 S CA -1.126 57.082 58.200 0.013 0.000 0.985 224 S CB 0.361 63.547 63.200 -0.023 0.000 0.968 224 S HN 0.797 nan 8.310 nan 0.000 0.568 225 E N 0.444 120.311 120.200 -0.555 0.000 2.568 225 E HA -0.037 4.314 4.350 0.000 0.000 0.262 225 E C -0.267 176.019 176.600 -0.524 0.000 0.961 225 E CA 0.449 56.194 56.400 -1.092 0.000 0.945 225 E CB 0.261 29.509 29.700 -0.753 0.000 0.924 225 E HN 0.540 nan 8.360 nan 0.000 0.467 226 Q N 2.797 122.317 119.800 -0.467 0.000 2.359 226 Q HA 0.172 4.512 4.340 0.000 0.000 0.275 226 Q C 0.490 176.368 176.000 -0.204 0.000 1.082 226 Q CA -0.835 54.829 55.803 -0.232 0.000 0.849 226 Q CB 1.460 30.125 28.738 -0.122 0.000 1.377 226 Q HN 0.588 nan 8.270 nan 0.000 0.452 227 L N 0.836 121.926 121.223 -0.220 0.000 1.970 227 L HA -0.115 4.225 4.340 0.000 0.000 0.212 227 L C 0.320 177.055 176.870 -0.225 0.000 1.071 227 L CA 1.995 56.668 54.840 -0.278 0.000 0.751 227 L CB -0.397 41.390 42.059 -0.453 0.000 0.889 227 L HN 0.564 nan 8.230 nan 0.000 0.432 228 H N 0.319 119.401 119.070 0.019 0.000 2.690 228 H HA 0.232 4.788 4.556 0.000 0.000 0.314 228 H C -0.124 175.228 175.328 0.040 0.000 1.069 228 H CA -0.482 55.590 56.048 0.039 0.000 1.436 228 H CB 0.406 30.212 29.762 0.073 0.000 1.462 228 H HN 0.181 nan 8.280 nan 0.000 0.511 229 K N 2.496 123.002 120.400 0.176 0.000 2.295 229 K HA 0.278 4.598 4.320 0.000 0.000 0.270 229 K C -0.251 176.423 176.600 0.123 0.000 1.011 229 K CA -0.439 55.931 56.287 0.139 0.000 0.953 229 K CB 0.972 33.541 32.500 0.113 0.000 0.956 229 K HN 0.380 nan 8.250 nan 0.000 0.477 230 V N -1.287 118.700 119.914 0.122 0.000 3.102 230 V HA 0.557 4.677 4.120 0.000 0.000 0.312 230 V C -1.082 175.056 176.094 0.074 0.000 1.135 230 V CA -1.068 61.287 62.300 0.091 0.000 1.022 230 V CB 1.903 33.784 31.823 0.096 0.000 1.056 230 V HN 0.760 nan 8.190 nan 0.000 0.436 231 K N 1.676 122.109 120.400 0.055 0.000 2.559 231 K HA 0.691 5.011 4.320 0.000 0.000 0.249 231 K C -1.736 174.891 176.600 0.045 0.000 0.958 231 K CA -0.522 55.788 56.287 0.039 0.000 0.901 231 K CB 1.872 34.385 32.500 0.023 0.000 1.124 231 K HN 0.724 nan 8.250 nan 0.000 0.437 232 V N 4.676 124.619 119.914 0.049 0.000 2.383 232 V HA 0.304 4.424 4.120 0.000 0.000 0.275 232 V C -0.337 175.780 176.094 0.039 0.000 1.036 232 V CA -0.807 61.534 62.300 0.068 0.000 0.889 232 V CB 1.388 33.269 31.823 0.096 0.000 0.985 232 V HN 0.464 nan 8.190 nan 0.000 0.459 233 V N 4.180 124.110 119.914 0.027 0.000 2.409 233 V HA 0.420 4.540 4.120 0.000 0.000 0.291 233 V C 0.214 176.294 176.094 -0.023 0.000 1.020 233 V CA -0.288 61.999 62.300 -0.021 0.000 0.848 233 V CB 1.938 33.734 31.823 -0.044 0.000 0.990 233 V HN 0.916 nan 8.190 nan 0.000 0.430 234 T N 5.937 120.468 114.554 -0.038 0.000 2.756 234 T HA 0.454 4.804 4.350 0.000 0.000 0.290 234 T C -0.020 174.585 174.700 -0.158 0.000 0.985 234 T CA -0.504 61.563 62.100 -0.054 0.000 0.955 234 T CB 0.545 69.456 68.868 0.071 0.000 0.930 234 T HN 0.507 nan 8.240 nan 0.000 0.451 235 R N 2.912 123.315 120.500 -0.162 0.000 2.229 235 R HA 0.428 4.768 4.340 0.000 0.000 0.328 235 R C -0.174 175.954 176.300 -0.287 0.000 1.009 235 R CA -0.754 55.188 56.100 -0.263 0.000 0.864 235 R CB 0.779 30.978 30.300 -0.168 0.000 1.085 235 R HN 0.471 nan 8.270 nan 0.000 0.453 236 I N 4.413 124.747 120.570 -0.394 0.000 2.342 236 I HA 0.197 4.368 4.170 0.000 0.000 0.291 236 I C -0.265 175.574 176.117 -0.463 0.000 1.010 236 I CA -0.545 60.580 61.300 -0.291 0.000 1.308 236 I CB 0.426 38.318 38.000 -0.180 0.000 1.400 236 I HN 0.474 nan 8.210 nan 0.000 0.488 237 Y N 4.675 124.885 120.300 -0.150 0.000 2.377 237 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 237 Y C 0.384 176.247 175.900 -0.062 0.000 1.011 237 Y CA -0.401 57.630 58.100 -0.114 0.000 1.093 237 Y CB 1.297 39.657 38.460 -0.166 0.000 1.201 237 Y HN 0.472 nan 8.280 nan 0.000 0.455 238 H N 3.822 122.887 119.070 -0.008 0.000 2.600 238 H HA 0.492 5.048 4.556 0.000 0.000 0.357 238 H C -1.596 173.727 175.328 -0.008 0.000 1.106 238 H CA -0.889 55.143 56.048 -0.026 0.000 1.193 238 H CB 2.026 31.769 29.762 -0.031 0.000 1.594 238 H HN 0.784 nan 8.280 nan 0.000 0.526 239 K N 3.317 123.375 120.400 -0.571 0.000 2.427 239 K HA 0.646 4.966 4.320 0.000 0.000 0.252 239 K C -1.513 174.789 176.600 -0.498 0.000 0.931 239 K CA -0.792 55.279 56.287 -0.360 0.000 0.793 239 K CB 1.883 34.248 32.500 -0.224 0.000 1.211 239 K HN 0.601 nan 8.250 nan 0.000 0.426 240 A N 3.832 126.497 122.820 -0.258 0.000 2.309 240 A HA 0.469 4.789 4.320 0.000 0.000 0.298 240 A C -0.932 176.556 177.584 -0.159 0.000 1.165 240 A CA -0.432 51.484 52.037 -0.201 0.000 0.821 240 A CB 0.481 19.273 19.000 -0.345 0.000 1.102 240 A HN 0.730 nan 8.150 nan 0.000 0.500 241 K N 0.802 121.123 120.400 -0.132 0.000 2.371 241 K HA 0.489 4.809 4.320 0.000 0.000 0.251 241 K C -1.061 175.340 176.600 -0.332 0.000 0.934 241 K CA -0.890 55.163 56.287 -0.390 0.000 0.798 241 K CB 1.455 33.511 32.500 -0.740 0.000 1.204 241 K HN 0.932 nan 8.250 nan 0.000 0.427 242 H N -1.012 118.097 119.070 0.066 0.000 2.748 242 H HA -0.139 4.417 4.556 0.000 0.000 0.322 242 H C -0.770 174.603 175.328 0.075 0.000 1.208 242 H CA 0.159 56.240 56.048 0.056 0.000 1.151 242 H CB -1.758 28.043 29.762 0.064 0.000 1.505 242 H HN 0.484 nan 8.280 nan 0.000 0.429 243 T N 1.377 116.001 114.554 0.117 0.000 2.910 243 T HA 0.467 4.817 4.350 0.000 0.000 0.293 243 T C 0.627 175.293 174.700 -0.057 0.000 1.015 243 T CA -0.566 61.589 62.100 0.093 0.000 1.094 243 T CB 1.892 70.777 68.868 0.028 0.000 0.968 243 T HN 0.265 nan 8.240 nan 0.000 0.521 244 K N 0.742 121.066 120.400 -0.127 0.000 2.501 244 K HA 0.697 5.017 4.320 0.000 0.000 0.252 244 K C -1.261 174.980 176.600 -0.599 0.000 0.934 244 K CA -0.797 55.211 56.287 -0.464 0.000 0.797 244 K CB 2.466 34.614 32.500 -0.586 0.000 1.270 244 K HN 0.700 nan 8.250 nan 0.000 0.431 245 A N 2.704 125.037 122.820 -0.812 0.000 2.475 245 A HA 0.780 5.100 4.320 0.000 0.000 0.301 245 A C -1.763 175.543 177.584 -0.464 0.000 1.059 245 A CA -0.715 50.987 52.037 -0.559 0.000 0.710 245 A CB 1.282 19.679 19.000 -1.004 0.000 1.288 245 A HN 0.634 nan 8.150 nan 0.000 0.408 246 W N -0.141 121.278 121.300 0.197 0.000 2.936 246 W HA 0.442 5.102 4.660 0.000 0.000 0.338 246 W C -0.562 176.155 176.519 0.331 0.000 1.121 246 W CA -0.606 56.899 57.345 0.265 0.000 1.209 246 W CB 1.560 31.204 29.460 0.307 0.000 1.420 246 W HN 1.030 nan 8.180 nan 0.000 0.516 247 C N 2.942 122.532 119.300 0.482 0.000 2.594 247 C HA -0.167 4.293 4.460 0.000 0.000 0.258 247 C C -1.523 173.621 174.990 0.258 0.000 1.074 247 C CA -1.208 58.000 59.018 0.317 0.000 2.731 247 C CB -2.658 25.248 27.740 0.276 0.000 1.633 247 C HN 0.154 nan 8.230 nan 0.000 0.391 248 P HA 0.381 nan 4.420 nan 0.000 0.272 248 P C -0.006 177.268 177.300 -0.045 0.000 1.223 248 P CA 0.558 63.686 63.100 0.048 0.000 0.784 248 P CB 0.657 32.369 31.700 0.020 0.000 0.923 249 R N 0.747 121.162 120.500 -0.141 0.000 2.831 249 R HA 0.701 5.041 4.340 0.000 0.000 0.266 249 R C -2.905 173.309 176.300 -0.144 0.000 1.051 249 R CA -2.417 53.599 56.100 -0.140 0.000 0.943 249 R CB -0.752 29.427 30.300 -0.203 0.000 1.228 249 R HN 0.154 nan 8.270 nan 0.000 0.467 250 P HA 0.186 nan 4.420 nan 0.000 0.269 250 P C -2.398 174.856 177.300 -0.077 0.000 1.209 250 P CA -0.817 62.224 63.100 -0.098 0.000 0.776 250 P CB -0.130 31.516 31.700 -0.090 0.000 0.876 251 P HA 0.245 nan 4.420 nan 0.000 0.274 251 P C -0.423 176.860 177.300 -0.028 0.000 1.231 251 P CA -0.541 62.545 63.100 -0.023 0.000 0.790 251 P CB 0.471 32.156 31.700 -0.024 0.000 0.951 252 R N 2.116 122.614 120.500 -0.004 0.000 2.480 252 R HA 0.200 4.540 4.340 0.000 0.000 0.303 252 R C 0.841 177.052 176.300 -0.147 0.000 0.985 252 R CA 0.697 56.740 56.100 -0.094 0.000 1.051 252 R CB -0.543 29.629 30.300 -0.213 0.000 0.935 252 R HN 0.570 nan 8.270 nan 0.000 0.410 253 A N 4.418 127.140 122.820 -0.164 0.000 2.095 253 A HA 0.180 4.500 4.320 0.000 0.000 0.212 253 A C 0.266 177.741 177.584 -0.182 0.000 1.162 253 A CA 0.671 52.615 52.037 -0.154 0.000 0.753 253 A CB 0.060 18.974 19.000 -0.143 0.000 0.840 253 A HN 0.565 nan 8.150 nan 0.000 0.468 254 V N -3.300 116.470 119.914 -0.241 0.000 3.046 254 V HA 0.468 4.588 4.120 0.000 0.000 0.316 254 V C -0.423 175.521 176.094 -0.251 0.000 1.104 254 V CA -1.269 60.901 62.300 -0.217 0.000 1.006 254 V CB 0.965 32.641 31.823 -0.246 0.000 1.058 254 V HN 0.371 nan 8.190 nan 0.000 0.440 255 Q N 0.409 120.112 119.800 -0.161 0.000 2.474 255 Q HA 0.243 4.583 4.340 0.000 0.000 0.256 255 Q C -1.318 174.599 176.000 -0.138 0.000 1.048 255 Q CA 0.226 55.938 55.803 -0.152 0.000 0.922 255 Q CB 0.459 29.169 28.738 -0.046 0.000 1.288 255 Q HN 0.743 nan 8.270 nan 0.000 0.484 256 Y N -0.213 120.096 120.300 0.015 0.000 2.301 256 Y HA 0.009 4.559 4.550 0.000 0.000 0.325 256 Y C 1.214 177.099 175.900 -0.026 0.000 1.203 256 Y CA 0.147 58.258 58.100 0.018 0.000 1.255 256 Y CB 1.356 39.816 38.460 -0.001 0.000 1.232 256 Y HN 0.722 nan 8.280 nan 0.000 0.501 257 S N -0.340 115.443 115.700 0.137 0.000 2.731 257 S HA 0.266 4.736 4.470 0.000 0.000 0.244 257 S C 0.027 174.348 174.600 -0.464 0.000 1.084 257 S CA 0.018 58.138 58.200 -0.134 0.000 0.877 257 S CB 0.256 63.424 63.200 -0.052 0.000 0.798 257 S HN 0.656 nan 8.310 nan 0.000 0.496 258 H N 1.360 120.492 119.070 0.104 0.000 2.949 258 H HA 0.495 5.051 4.556 0.000 0.000 0.356 258 H C -0.572 174.752 175.328 -0.007 0.000 1.212 258 H CA -0.095 55.983 56.048 0.050 0.000 1.136 258 H CB 1.372 31.167 29.762 0.056 0.000 1.869 258 H HN 0.405 nan 8.280 nan 0.000 0.556 259 T N -1.259 113.346 114.554 0.085 0.000 2.904 259 T HA 0.087 4.437 4.350 0.000 0.000 0.290 259 T C 0.414 175.077 174.700 -0.062 0.000 1.018 259 T CA -0.275 61.746 62.100 -0.132 0.000 1.075 259 T CB 0.431 69.163 68.868 -0.227 0.000 0.986 259 T HN 0.775 nan 8.240 nan 0.000 0.523 260 H N -2.308 116.718 119.070 -0.074 0.000 3.010 260 H HA -0.150 4.406 4.556 0.000 0.000 0.272 260 H C 0.369 175.665 175.328 -0.053 0.000 1.151 260 H CA 1.560 57.553 56.048 -0.092 0.000 1.159 260 H CB -1.884 27.823 29.762 -0.092 0.000 1.295 260 H HN 0.963 nan 8.280 nan 0.000 0.344 261 T N -0.753 113.851 114.554 0.083 0.000 2.923 261 T HA 0.354 4.704 4.350 0.000 0.000 0.311 261 T C 1.133 175.945 174.700 0.187 0.000 1.183 261 T CA 0.091 62.267 62.100 0.126 0.000 1.020 261 T CB 1.456 70.416 68.868 0.152 0.000 1.165 261 T HN 0.221 nan 8.240 nan 0.000 0.482 262 T N 0.852 115.547 114.554 0.234 0.000 3.129 262 T HA 0.198 4.548 4.350 0.000 0.000 0.251 262 T C 0.751 175.656 174.700 0.342 0.000 1.117 262 T CA -0.308 61.985 62.100 0.321 0.000 1.034 262 T CB -0.467 68.614 68.868 0.355 0.000 0.968 262 T HN 0.507 nan 8.240 nan 0.000 0.526 263 N N 3.016 121.874 118.700 0.264 0.000 2.283 263 N HA 0.247 4.987 4.740 0.000 0.000 0.236 263 N C -0.483 175.186 175.510 0.266 0.000 1.252 263 N CA 0.261 53.423 53.050 0.187 0.000 0.856 263 N CB 0.012 38.593 38.487 0.157 0.000 1.099 263 N HN 0.725 nan 8.380 nan 0.000 0.444 264 Y N -2.593 117.772 120.300 0.109 0.000 2.705 264 Y HA 0.597 5.147 4.550 0.000 0.000 0.332 264 Y C -1.053 174.881 175.900 0.056 0.000 1.221 264 Y CA -1.360 56.781 58.100 0.069 0.000 1.059 264 Y CB 1.215 39.697 38.460 0.035 0.000 1.298 264 Y HN 0.409 nan 8.280 nan 0.000 0.459 265 K N 1.974 122.515 120.400 0.235 0.000 2.375 265 K HA 0.788 5.108 4.320 0.000 0.000 0.249 265 K C -1.851 174.870 176.600 0.202 0.000 0.942 265 K CA -0.816 55.547 56.287 0.126 0.000 0.806 265 K CB 2.885 35.429 32.500 0.073 0.000 1.227 265 K HN 0.773 nan 8.250 nan 0.000 0.430 266 L N 1.876 123.185 121.223 0.143 0.000 2.362 266 L HA 0.341 4.681 4.340 0.000 0.000 0.271 266 L C 0.171 177.072 176.870 0.052 0.000 1.002 266 L CA -0.701 54.212 54.840 0.121 0.000 0.818 266 L CB 2.394 44.546 42.059 0.156 0.000 1.298 266 L HN 1.016 nan 8.230 nan 0.000 0.420 267 S N -0.046 115.665 115.700 0.019 0.000 2.694 267 S HA 0.247 4.717 4.470 0.000 0.000 0.278 267 S C 1.057 175.654 174.600 -0.006 0.000 1.152 267 S CA -0.078 58.119 58.200 -0.005 0.000 1.010 267 S CB 1.405 64.584 63.200 -0.035 0.000 1.104 267 S HN 0.653 nan 8.310 nan 0.000 0.547 268 S N -0.398 115.296 115.700 -0.011 0.000 2.428 268 S HA 0.034 4.504 4.470 0.000 0.000 0.230 268 S C 0.382 174.978 174.600 -0.006 0.000 1.014 268 S CA 0.431 58.631 58.200 -0.000 0.000 0.957 268 S CB -0.599 62.602 63.200 0.003 0.000 0.784 268 S HN 0.792 nan 8.310 nan 0.000 0.499 269 E N 2.028 122.198 120.200 -0.051 0.000 2.561 269 E HA 0.238 4.588 4.350 0.000 0.000 0.225 269 E C 0.981 177.460 176.600 -0.201 0.000 1.035 269 E CA -0.262 56.077 56.400 -0.101 0.000 0.904 269 E CB 1.171 30.765 29.700 -0.175 0.000 1.291 269 E HN 0.326 nan 8.360 nan 0.000 0.444 270 V N 0.319 120.195 119.914 -0.063 0.000 2.527 270 V HA -0.352 3.768 4.120 0.000 0.000 0.255 270 V C 2.173 178.230 176.094 -0.062 0.000 1.081 270 V CA 2.176 64.449 62.300 -0.045 0.000 1.092 270 V CB -0.970 30.861 31.823 0.014 0.000 0.673 270 V HN 0.770 nan 8.190 nan 0.000 0.470 271 H N 0.534 119.601 119.070 -0.005 0.000 2.518 271 H HA -0.069 4.487 4.556 0.000 0.000 0.289 271 H C 1.603 176.923 175.328 -0.013 0.000 1.051 271 H CA 1.535 57.576 56.048 -0.012 0.000 1.280 271 H CB -0.561 29.195 29.762 -0.010 0.000 1.380 271 H HN 0.508 nan 8.280 nan 0.000 0.566 272 N N 1.036 119.473 118.700 -0.439 0.000 2.446 272 N HA -0.069 4.671 4.740 0.000 0.000 0.179 272 N C 0.889 176.329 175.510 -0.118 0.000 1.054 272 N CA 0.565 53.462 53.050 -0.255 0.000 0.905 272 N CB 0.099 38.406 38.487 -0.300 0.000 0.973 272 N HN 0.530 nan 8.380 nan 0.000 0.448 273 D N 0.681 121.019 120.400 -0.103 0.000 2.333 273 D HA -0.002 4.638 4.640 0.000 0.000 0.208 273 D C 0.944 177.204 176.300 -0.067 0.000 0.984 273 D CA 0.325 54.285 54.000 -0.067 0.000 0.873 273 D CB 0.904 41.675 40.800 -0.048 0.000 0.935 273 D HN 0.115 nan 8.370 nan 0.000 0.521 274 V N -2.557 117.326 119.914 -0.053 0.000 3.019 274 V HA 0.707 4.827 4.120 0.000 0.000 0.317 274 V C 0.935 177.012 176.094 -0.029 0.000 1.094 274 V CA -0.848 61.420 62.300 -0.053 0.000 1.000 274 V CB 1.636 33.429 31.823 -0.050 0.000 1.060 274 V HN -0.137 nan 8.190 nan 0.000 0.443 275 A N 1.523 124.323 122.820 -0.034 0.000 2.235 275 A HA 0.364 4.685 4.320 0.000 0.000 0.208 275 A C 0.878 178.457 177.584 -0.007 0.000 1.172 275 A CA 0.197 52.222 52.037 -0.020 0.000 0.786 275 A CB -0.858 18.125 19.000 -0.027 0.000 0.804 275 A HN 0.762 nan 8.150 nan 0.000 0.479 276 I N 1.191 121.759 120.570 -0.004 0.000 2.598 276 I HA 0.036 4.206 4.170 0.000 0.000 0.284 276 I C 0.410 176.538 176.117 0.018 0.000 1.140 276 I CA 0.151 61.453 61.300 0.002 0.000 1.420 276 I CB 0.440 38.441 38.000 0.002 0.000 1.387 276 I HN 0.210 nan 8.210 nan 0.000 0.553 277 R N 6.862 127.366 120.500 0.007 0.000 2.229 277 R HA 0.380 4.720 4.340 0.000 0.000 0.328 277 R C -2.245 174.047 176.300 -0.014 0.000 1.009 277 R CA -1.741 54.363 56.100 0.006 0.000 0.864 277 R CB 0.518 30.818 30.300 -0.000 0.000 1.085 277 R HN 0.349 nan 8.270 nan 0.000 0.453 278 P HA -0.030 nan 4.420 nan 0.000 0.264 278 P C -0.515 176.752 177.300 -0.055 0.000 1.183 278 P CA 0.279 63.335 63.100 -0.074 0.000 0.763 278 P CB 0.577 32.176 31.700 -0.169 0.000 0.807 279 R N 1.444 121.916 120.500 -0.047 0.000 2.457 279 R HA 0.269 4.609 4.340 0.000 0.000 0.284 279 R C 1.233 177.509 176.300 -0.040 0.000 1.024 279 R CA -0.503 55.576 56.100 -0.036 0.000 1.025 279 R CB 0.486 30.769 30.300 -0.028 0.000 1.063 279 R HN 0.401 nan 8.270 nan 0.000 0.493 280 T N 1.322 115.856 114.554 -0.033 0.000 2.777 280 T HA -0.117 4.233 4.350 0.000 0.000 0.266 280 T C 0.327 175.010 174.700 -0.028 0.000 1.040 280 T CA 1.560 63.641 62.100 -0.031 0.000 1.141 280 T CB -0.198 68.656 68.868 -0.024 0.000 0.868 280 T HN 0.803 nan 8.240 nan 0.000 0.444 281 N N -1.474 117.212 118.700 -0.023 0.000 3.356 281 N HA 0.210 4.950 4.740 0.000 0.000 0.246 281 N C 0.052 175.551 175.510 -0.017 0.000 1.480 281 N CA -0.750 52.288 53.050 -0.020 0.000 0.877 281 N CB 0.068 38.545 38.487 -0.017 0.000 1.431 281 N HN -0.102 nan 8.380 nan 0.000 0.500 282 L N -0.761 120.453 121.223 -0.015 0.000 2.191 282 L HA -0.074 4.266 4.340 0.000 0.000 0.212 282 L C 1.370 178.233 176.870 -0.012 0.000 1.103 282 L CA 1.947 56.779 54.840 -0.013 0.000 0.769 282 L CB -0.604 41.449 42.059 -0.012 0.000 0.908 282 L HN 0.916 nan 8.230 nan 0.000 0.438 283 T N -6.095 108.451 114.554 -0.012 0.000 3.105 283 T HA 0.076 4.426 4.350 0.000 0.000 0.253 283 T C 0.686 175.379 174.700 -0.011 0.000 1.047 283 T CA -0.202 61.891 62.100 -0.011 0.000 0.944 283 T CB -0.069 68.793 68.868 -0.009 0.000 1.016 283 T HN -0.049 nan 8.240 nan 0.000 0.544 284 T N 4.041 118.587 114.554 -0.013 0.000 2.762 284 T HA 0.522 4.872 4.350 0.000 0.000 0.303 284 T C 0.781 175.474 174.700 -0.013 0.000 0.977 284 T CA -0.637 61.455 62.100 -0.013 0.000 0.961 284 T CB 0.865 69.725 68.868 -0.015 0.000 0.944 284 T HN 0.416 nan 8.240 nan 0.000 0.481 285 V N 0.000 119.907 119.914 -0.012 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556