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 1xha_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNAAAAKKGS EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG DATA SEQUENCE TGSFGRVMLV KHMETGNHYA MKILDKQKVV KLKEIEHTLN EKRILQAVNF DATA SEQUENCE PFLVKLEFSF KDNSNLYMVM EYAPGGEMFS HLRRIGRFSE PHARFYAAQI DATA SEQUENCE VLTFEYLHSL DLIYRDLKPE NLMIDQQGYI QVTDFGLAKR VKGRTWXLCG DATA SEQUENCE TPEYLAPEII LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI DATA SEQUENCE VSGKVRFPSH FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DATA SEQUENCE DWIAIYQRKV EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 N N 1.866 120.570 118.700 0.007 0.000 2.289 2 N HA 0.001 4.742 4.740 0.002 0.000 0.184 2 N C 2.207 177.722 175.510 0.008 0.000 1.016 2 N CA 1.394 54.448 53.050 0.007 0.000 0.872 2 N CB -0.210 38.280 38.487 0.005 0.000 0.973 2 N HN 0.463 nan 8.380 nan 0.000 0.433 3 A N 0.745 123.570 122.820 0.008 0.000 1.968 3 A HA 0.192 4.514 4.320 0.002 0.000 0.217 3 A C 2.260 179.852 177.584 0.013 0.000 1.169 3 A CA 1.373 53.416 52.037 0.010 0.000 0.638 3 A CB -0.467 18.538 19.000 0.008 0.000 0.812 3 A HN 0.280 nan 8.150 nan 0.000 0.446 4 A N -0.524 122.305 122.820 0.015 0.000 2.119 4 A HA 0.367 4.688 4.320 0.002 0.000 0.217 4 A C 2.228 179.825 177.584 0.021 0.000 1.153 4 A CA 1.445 53.495 52.037 0.021 0.000 0.692 4 A CB -0.525 18.489 19.000 0.023 0.000 0.799 4 A HN 0.855 nan 8.150 nan 0.000 0.458 5 A N -0.465 122.364 122.820 0.016 0.000 1.975 5 A HA 0.410 4.732 4.320 0.002 0.000 0.215 5 A C 2.320 179.912 177.584 0.012 0.000 1.170 5 A CA 1.315 53.360 52.037 0.013 0.000 0.656 5 A CB -0.574 18.432 19.000 0.010 0.000 0.821 5 A HN 0.815 nan 8.150 nan 0.000 0.449 6 A N 0.132 122.960 122.820 0.012 0.000 1.930 6 A HA -0.043 4.278 4.320 0.002 0.000 0.215 6 A C 2.074 179.667 177.584 0.015 0.000 1.176 6 A CA 1.713 53.757 52.037 0.012 0.000 0.632 6 A CB -0.337 18.669 19.000 0.011 0.000 0.819 6 A HN 0.507 nan 8.150 nan 0.000 0.445 7 K N 0.002 120.414 120.400 0.019 0.000 2.025 7 K HA -0.142 4.179 4.320 0.002 0.000 0.207 7 K C 2.339 178.956 176.600 0.028 0.000 1.049 7 K CA 1.806 58.108 56.287 0.024 0.000 0.933 7 K CB -0.292 32.225 32.500 0.028 0.000 0.714 7 K HN 0.317 nan 8.250 nan 0.000 0.438 8 K N 0.414 120.831 120.400 0.028 0.000 2.097 8 K HA -0.017 4.305 4.320 0.002 0.000 0.205 8 K C 1.811 178.420 176.600 0.015 0.000 1.050 8 K CA 1.497 57.801 56.287 0.027 0.000 0.938 8 K CB -1.195 31.322 32.500 0.028 0.000 0.718 8 K HN 0.449 nan 8.250 nan 0.000 0.442 9 G N -0.162 108.645 108.800 0.012 0.000 3.424 9 G HA2 0.293 4.255 3.960 0.002 0.000 0.263 9 G HA3 0.293 4.255 3.960 0.002 0.000 0.263 9 G C 0.777 175.681 174.900 0.008 0.000 1.310 9 G CA 0.982 46.086 45.100 0.007 0.000 1.089 9 G HN 0.636 nan 8.290 nan 0.000 0.534 10 S N -1.281 114.425 115.700 0.011 0.000 2.961 10 S HA 0.011 4.483 4.470 0.002 0.000 0.253 10 S C 1.472 176.080 174.600 0.013 0.000 1.029 10 S CA 0.786 58.993 58.200 0.012 0.000 1.087 10 S CB -0.435 62.773 63.200 0.014 0.000 0.932 10 S HN 0.222 nan 8.310 nan 0.000 0.418 11 E N 1.557 121.767 120.200 0.015 0.000 2.114 11 E HA -0.270 4.081 4.350 0.002 0.000 0.199 11 E C 2.097 178.699 176.600 0.003 0.000 1.008 11 E CA 1.963 58.371 56.400 0.013 0.000 0.810 11 E CB -0.214 29.502 29.700 0.027 0.000 0.739 11 E HN 0.754 nan 8.360 nan 0.000 0.456 12 Q N -0.138 119.663 119.800 0.001 0.000 2.230 12 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 12 Q C 1.444 177.448 176.000 0.006 0.000 0.963 12 Q CA 1.149 56.949 55.803 -0.005 0.000 0.866 12 Q CB 0.061 28.792 28.738 -0.012 0.000 0.931 12 Q HN 0.233 nan 8.270 nan 0.000 0.452 13 E N 0.691 120.897 120.200 0.011 0.000 2.158 13 E HA -0.049 4.302 4.350 0.002 0.000 0.191 13 E C 1.988 178.606 176.600 0.029 0.000 0.982 13 E CA 0.808 57.218 56.400 0.017 0.000 0.823 13 E CB -0.166 29.544 29.700 0.015 0.000 0.766 13 E HN 0.258 nan 8.360 nan 0.000 0.468 14 S N 0.295 116.011 115.700 0.027 0.000 2.402 14 S HA -0.073 4.399 4.470 0.002 0.000 0.229 14 S C 2.041 176.681 174.600 0.066 0.000 1.021 14 S CA 0.552 58.774 58.200 0.037 0.000 0.974 14 S CB 0.069 63.276 63.200 0.012 0.000 0.800 14 S HN 0.028 nan 8.310 nan 0.000 0.484 15 V N 1.564 121.507 119.914 0.049 0.000 2.346 15 V HA -0.057 4.064 4.120 0.002 0.000 0.244 15 V C 2.859 179.023 176.094 0.116 0.000 1.037 15 V CA 2.048 64.398 62.300 0.084 0.000 1.029 15 V CB -0.904 30.933 31.823 0.024 0.000 0.663 15 V HN 0.611 nan 8.190 nan 0.000 0.454 16 K N -0.435 120.001 120.400 0.061 0.000 2.113 16 K HA -0.265 4.056 4.320 0.002 0.000 0.208 16 K C 1.970 178.595 176.600 0.043 0.000 1.047 16 K CA 2.163 58.474 56.287 0.040 0.000 0.928 16 K CB -0.648 31.864 32.500 0.020 0.000 0.716 16 K HN 0.632 nan 8.250 nan 0.000 0.446 17 E N -1.667 118.570 120.200 0.062 0.000 2.170 17 E HA 0.025 4.377 4.350 0.002 0.000 0.191 17 E C 1.876 178.525 176.600 0.080 0.000 0.981 17 E CA 0.529 56.962 56.400 0.056 0.000 0.830 17 E CB -0.063 29.671 29.700 0.057 0.000 0.775 17 E HN 0.608 nan 8.360 nan 0.000 0.470 18 F N 1.394 121.348 119.950 0.006 0.000 2.134 18 F HA -0.168 4.360 4.527 0.002 0.000 0.299 18 F C 1.815 177.650 175.800 0.059 0.000 1.097 18 F CA 1.265 59.280 58.000 0.024 0.000 1.264 18 F CB -0.218 38.769 39.000 -0.021 0.000 1.001 18 F HN -0.067 nan 8.300 nan 0.000 0.479 19 L N -0.158 120.984 121.223 -0.136 0.000 2.072 19 L HA -0.111 4.230 4.340 0.002 0.000 0.205 19 L C 2.839 179.579 176.870 -0.217 0.000 1.079 19 L CA 1.016 55.725 54.840 -0.219 0.000 0.752 19 L CB -1.179 40.867 42.059 -0.021 0.000 0.906 19 L HN 0.250 nan 8.230 nan 0.000 0.436 20 A N 0.704 123.451 122.820 -0.121 0.000 1.883 20 A HA -0.299 4.022 4.320 0.002 0.000 0.217 20 A C 2.310 179.833 177.584 -0.101 0.000 1.186 20 A CA 2.357 54.342 52.037 -0.088 0.000 0.624 20 A CB -0.462 18.512 19.000 -0.043 0.000 0.822 20 A HN 0.352 nan 8.150 nan 0.000 0.444 21 K N -0.226 120.098 120.400 -0.126 0.000 2.217 21 K HA 0.142 4.463 4.320 0.002 0.000 0.202 21 K C 1.869 178.387 176.600 -0.135 0.000 1.051 21 K CA 1.349 57.577 56.287 -0.099 0.000 0.952 21 K CB -0.346 32.119 32.500 -0.059 0.000 0.736 21 K HN 0.297 nan 8.250 nan 0.000 0.453 22 A N 0.971 123.618 122.820 -0.289 0.000 1.968 22 A HA -0.099 4.222 4.320 0.002 0.000 0.217 22 A C 2.045 179.575 177.584 -0.090 0.000 1.169 22 A CA 1.508 53.413 52.037 -0.219 0.000 0.638 22 A CB -0.429 18.335 19.000 -0.393 0.000 0.812 22 A HN 0.379 nan 8.150 nan 0.000 0.446 23 K N -0.160 120.166 120.400 -0.124 0.000 2.148 23 K HA -0.119 4.202 4.320 0.002 0.000 0.204 23 K C 1.881 178.510 176.600 0.049 0.000 1.050 23 K CA 1.348 57.606 56.287 -0.049 0.000 0.942 23 K CB -0.095 32.353 32.500 -0.087 0.000 0.724 23 K HN 0.581 nan 8.250 nan 0.000 0.446 24 E N 0.515 120.724 120.200 0.014 0.000 2.047 24 E HA -0.177 4.175 4.350 0.002 0.000 0.191 24 E C 1.527 178.158 176.600 0.051 0.000 0.987 24 E CA 1.327 57.744 56.400 0.029 0.000 0.799 24 E CB -0.017 29.688 29.700 0.009 0.000 0.752 24 E HN 0.360 nan 8.360 nan 0.000 0.449 25 D N 0.237 120.676 120.400 0.064 0.000 2.117 25 D HA -0.142 4.499 4.640 0.002 0.000 0.197 25 D C 1.622 177.993 176.300 0.117 0.000 0.987 25 D CA 0.687 54.737 54.000 0.084 0.000 0.829 25 D CB -0.357 40.504 40.800 0.102 0.000 0.961 25 D HN 0.096 nan 8.370 nan 0.000 0.460 26 F N 1.206 121.166 119.950 0.017 0.000 2.084 26 F HA -0.066 4.462 4.527 0.002 0.000 0.296 26 F C 2.058 177.909 175.800 0.085 0.000 1.111 26 F CA 1.086 59.106 58.000 0.034 0.000 1.224 26 F CB -0.428 38.535 39.000 -0.061 0.000 0.991 26 F HN -0.133 nan 8.300 nan 0.000 0.471 27 L N 0.387 121.603 121.223 -0.012 0.000 2.079 27 L HA -0.266 4.076 4.340 0.002 0.000 0.210 27 L C 2.677 179.528 176.870 -0.032 0.000 1.081 27 L CA 1.517 56.332 54.840 -0.041 0.000 0.752 27 L CB -0.760 41.336 42.059 0.063 0.000 0.896 27 L HN 0.156 nan 8.230 nan 0.000 0.433 28 K N 0.638 121.024 120.400 -0.023 0.000 2.009 28 K HA -0.214 4.107 4.320 0.002 0.000 0.210 28 K C 2.092 178.659 176.600 -0.055 0.000 1.049 28 K CA 1.751 58.025 56.287 -0.022 0.000 0.929 28 K CB 0.011 32.509 32.500 -0.004 0.000 0.714 28 K HN 0.313 nan 8.250 nan 0.000 0.440 29 K N -0.516 119.835 120.400 -0.081 0.000 2.228 29 K HA -0.113 4.209 4.320 0.002 0.000 0.202 29 K C 1.838 178.344 176.600 -0.157 0.000 1.051 29 K CA 0.738 56.966 56.287 -0.098 0.000 0.960 29 K CB -0.146 32.316 32.500 -0.065 0.000 0.743 29 K HN 0.361 nan 8.250 nan 0.000 0.458 30 W N 2.531 123.560 121.300 -0.452 0.000 2.381 30 W HA -0.144 4.518 4.660 0.003 0.000 0.301 30 W C 0.685 177.056 176.519 -0.247 0.000 1.205 30 W CA 1.349 58.406 57.345 -0.480 0.000 1.285 30 W CB 0.243 29.180 29.460 -0.871 0.000 1.133 30 W HN 0.025 nan 8.180 nan 0.000 0.521 31 E N 0.113 120.224 120.200 -0.149 0.000 2.489 31 E HA -0.049 4.302 4.350 0.002 0.000 0.193 31 E C -0.365 176.135 176.600 -0.166 0.000 1.057 31 E CA 0.568 56.876 56.400 -0.154 0.000 0.866 31 E CB -0.248 29.444 29.700 -0.013 0.000 0.916 31 E HN 0.178 nan 8.360 nan 0.000 0.500 32 N N 0.537 119.134 118.700 -0.172 0.000 2.884 32 N HA 0.155 4.897 4.740 0.002 0.000 0.211 32 N C -2.907 172.526 175.510 -0.129 0.000 1.442 32 N CA -0.917 52.056 53.050 -0.129 0.000 0.757 32 N CB 1.179 39.620 38.487 -0.078 0.000 1.461 32 N HN -0.141 nan 8.380 nan 0.000 0.557 33 P HA 0.250 nan 4.420 nan 0.000 0.271 33 P C -0.638 176.600 177.300 -0.102 0.000 1.218 33 P CA -0.385 62.623 63.100 -0.154 0.000 0.780 33 P CB 0.724 32.298 31.700 -0.209 0.000 0.901 34 A N 3.093 125.863 122.820 -0.083 0.000 2.401 34 A HA 0.276 4.598 4.320 0.002 0.000 0.259 34 A C -0.040 177.517 177.584 -0.046 0.000 1.103 34 A CA 0.023 52.033 52.037 -0.045 0.000 0.789 34 A CB -0.146 18.838 19.000 -0.027 0.000 1.035 34 A HN 0.545 nan 8.150 nan 0.000 0.491 35 Q N 0.727 120.529 119.800 0.003 0.000 2.433 35 Q HA 0.332 4.674 4.340 0.002 0.000 0.279 35 Q C -0.434 175.635 176.000 0.116 0.000 1.105 35 Q CA -1.056 54.773 55.803 0.043 0.000 0.815 35 Q CB 1.556 30.323 28.738 0.047 0.000 1.403 35 Q HN 0.897 nan 8.270 nan 0.000 0.435 36 N N 0.537 119.355 118.700 0.196 0.000 2.686 36 N HA -0.192 4.550 4.740 0.002 0.000 0.261 36 N C -0.032 175.603 175.510 0.207 0.000 1.001 36 N CA 1.127 54.321 53.050 0.240 0.000 0.764 36 N CB -0.664 37.930 38.487 0.177 0.000 0.898 36 N HN 0.737 nan 8.380 nan 0.000 0.544 37 T N -2.697 112.018 114.554 0.268 0.000 3.122 37 T HA 0.663 5.014 4.350 0.002 0.000 0.250 37 T C 0.687 175.561 174.700 0.289 0.000 1.067 37 T CA 0.378 62.645 62.100 0.278 0.000 0.966 37 T CB 0.373 69.430 68.868 0.315 0.000 1.002 37 T HN 0.646 nan 8.240 nan 0.000 0.542 38 A N 0.026 122.966 122.820 0.201 0.000 2.809 38 A HA 0.691 5.012 4.320 0.002 0.000 0.310 38 A C -1.613 175.627 177.584 -0.572 0.000 1.138 38 A CA -0.911 51.053 52.037 -0.122 0.000 0.610 38 A CB 0.770 19.667 19.000 -0.172 0.000 1.432 38 A HN 0.463 nan 8.150 nan 0.000 0.597 39 H N -0.505 117.904 119.070 -1.101 0.000 3.064 39 H HA 0.364 4.922 4.556 0.002 0.000 0.352 39 H C -0.102 174.653 175.328 -0.955 0.000 1.260 39 H CA -0.311 55.002 56.048 -1.226 0.000 1.160 39 H CB 1.739 31.182 29.762 -0.531 0.000 1.879 39 H HN 0.581 nan 8.280 nan 0.000 0.544 40 L N 1.678 122.135 121.223 -1.275 0.000 2.012 40 L HA -0.192 4.149 4.340 0.002 0.000 0.210 40 L C 1.731 178.525 176.870 -0.126 0.000 1.073 40 L CA 2.574 57.124 54.840 -0.484 0.000 0.748 40 L CB -0.346 41.397 42.059 -0.528 0.000 0.891 40 L HN 0.725 nan 8.230 nan 0.000 0.431 41 D N -1.446 118.881 120.400 -0.123 0.000 2.371 41 D HA -0.213 4.429 4.640 0.002 0.000 0.221 41 D C 1.754 178.013 176.300 -0.068 0.000 0.986 41 D CA 0.634 54.634 54.000 0.000 0.000 0.899 41 D CB -0.312 40.532 40.800 0.073 0.000 0.902 41 D HN 0.441 nan 8.370 nan 0.000 0.530 42 Q N -0.992 118.700 119.800 -0.179 0.000 2.488 42 Q HA 0.079 4.420 4.340 0.002 0.000 0.211 42 Q C -0.373 175.238 176.000 -0.648 0.000 0.967 42 Q CA 0.485 56.002 55.803 -0.477 0.000 0.926 42 Q CB -0.006 28.308 28.738 -0.707 0.000 0.992 42 Q HN 0.343 nan 8.270 nan 0.000 0.506 43 F N -0.081 119.842 119.950 -0.045 0.000 2.551 43 F HA 0.312 4.841 4.527 0.003 0.000 0.316 43 F C 0.109 175.905 175.800 -0.006 0.000 1.089 43 F CA -1.247 56.762 58.000 0.015 0.000 0.915 43 F CB 1.424 40.474 39.000 0.083 0.000 1.186 43 F HN -0.210 nan 8.300 nan 0.000 0.456 44 E N 2.871 123.163 120.200 0.155 0.000 2.283 44 E HA 0.330 4.681 4.350 0.002 0.000 0.278 44 E C -0.773 175.895 176.600 0.113 0.000 1.027 44 E CA -0.658 55.798 56.400 0.093 0.000 0.843 44 E CB 0.936 30.659 29.700 0.038 0.000 1.062 44 E HN 0.621 nan 8.360 nan 0.000 0.401 45 R N 4.317 124.870 120.500 0.087 0.000 2.255 45 R HA 0.318 4.659 4.340 0.002 0.000 0.326 45 R C 0.605 176.938 176.300 0.054 0.000 0.986 45 R CA -0.059 56.085 56.100 0.073 0.000 0.847 45 R CB 0.880 31.222 30.300 0.069 0.000 1.111 45 R HN 0.612 nan 8.270 nan 0.000 0.452 46 I N 1.153 121.749 120.570 0.044 0.000 3.136 46 I HA 0.155 4.326 4.170 0.002 0.000 0.262 46 I C 0.380 176.513 176.117 0.027 0.000 1.132 46 I CA 0.280 61.602 61.300 0.037 0.000 1.450 46 I CB 0.406 38.431 38.000 0.041 0.000 1.315 46 I HN 0.338 nan 8.210 nan 0.000 0.460 47 K N 0.204 120.610 120.400 0.010 0.000 2.578 47 K HA 0.275 4.596 4.320 0.002 0.000 0.269 47 K C -1.248 175.353 176.600 0.001 0.000 0.941 47 K CA -0.460 55.837 56.287 0.016 0.000 0.847 47 K CB 2.017 34.526 32.500 0.015 0.000 1.397 47 K HN -0.193 nan 8.250 nan 0.000 0.422 48 T N 4.242 118.819 114.554 0.038 0.000 2.779 48 T HA 0.212 4.563 4.350 0.002 0.000 0.296 48 T C 1.159 175.899 174.700 0.067 0.000 0.938 48 T CA -0.121 61.990 62.100 0.019 0.000 1.119 48 T CB 0.294 69.181 68.868 0.031 0.000 0.891 48 T HN 0.433 nan 8.240 nan 0.000 0.526 49 L N 2.446 123.653 121.223 -0.027 0.000 2.554 49 L HA 0.407 4.748 4.340 0.002 0.000 0.225 49 L C 1.303 178.241 176.870 0.115 0.000 1.104 49 L CA -0.192 54.669 54.840 0.035 0.000 0.866 49 L CB -0.005 41.929 42.059 -0.208 0.000 1.047 49 L HN 0.775 nan 8.230 nan 0.000 0.468 50 G N -0.533 108.081 108.800 -0.311 0.000 2.368 50 G HA2 0.445 4.406 3.960 0.002 0.000 0.293 50 G HA3 0.445 4.406 3.960 0.002 0.000 0.293 50 G C -1.186 173.358 174.900 -0.593 0.000 1.467 50 G CA -0.020 44.730 45.100 -0.583 0.000 0.804 50 G HN -0.099 nan 8.290 nan 0.000 0.535 51 T N -2.423 111.827 114.554 -0.506 0.000 2.865 51 T HA 0.955 5.306 4.350 0.002 0.000 0.294 51 T C 0.228 174.824 174.700 -0.172 0.000 1.119 51 T CA 0.037 61.964 62.100 -0.289 0.000 1.007 51 T CB 1.969 70.686 68.868 -0.252 0.000 1.225 51 T HN 2.145 nan 8.240 nan 0.000 0.515 52 G N -0.287 108.422 108.800 -0.152 0.000 2.706 52 G HA2 0.499 4.461 3.960 0.002 0.000 0.307 52 G HA3 0.499 4.461 3.960 0.002 0.000 0.307 52 G C 0.529 175.288 174.900 -0.236 0.000 1.307 52 G CA -0.109 44.884 45.100 -0.179 0.000 0.790 52 G HN 0.659 nan 8.290 nan 0.000 0.503 53 S N -0.543 114.905 115.700 -0.420 0.000 2.374 53 S HA -0.085 4.386 4.470 0.002 0.000 0.227 53 S C 1.379 175.739 174.600 -0.400 0.000 1.037 53 S CA 1.873 59.738 58.200 -0.558 0.000 1.024 53 S CB -0.326 62.266 63.200 -1.013 0.000 0.861 53 S HN 0.400 nan 8.310 nan 0.000 0.456 54 F N 0.489 120.420 119.950 -0.031 0.000 2.661 54 F HA 0.557 5.085 4.527 0.002 0.000 0.306 54 F C 1.256 177.004 175.800 -0.086 0.000 1.094 54 F CA -0.231 57.737 58.000 -0.053 0.000 1.254 54 F CB 0.081 39.046 39.000 -0.059 0.000 1.040 54 F HN 0.302 nan 8.300 nan 0.000 0.562 55 G N 0.787 109.597 108.800 0.016 0.000 2.534 55 G HA2 0.384 4.345 3.960 0.002 0.000 0.142 55 G HA3 0.384 4.345 3.960 0.002 0.000 0.142 55 G C -1.342 173.513 174.900 -0.074 0.000 1.178 55 G CA -0.737 44.343 45.100 -0.033 0.000 1.037 55 G HN 0.206 nan 8.290 nan 0.000 0.474 56 R N -1.209 119.241 120.500 -0.083 0.000 2.692 56 R HA 0.670 5.011 4.340 0.002 0.000 0.269 56 R C -1.845 174.407 176.300 -0.081 0.000 1.030 56 R CA -0.733 55.304 56.100 -0.106 0.000 0.882 56 R CB 1.449 31.684 30.300 -0.108 0.000 1.250 56 R HN 0.675 nan 8.270 nan 0.000 0.465 57 V N 2.658 122.522 119.914 -0.084 0.000 2.481 57 V HA 0.485 4.607 4.120 0.002 0.000 0.286 57 V C 0.141 176.206 176.094 -0.050 0.000 1.042 57 V CA -0.469 61.808 62.300 -0.038 0.000 0.928 57 V CB 1.474 33.301 31.823 0.007 0.000 0.986 57 V HN 0.626 nan 8.190 nan 0.000 0.462 58 M N 4.564 124.146 119.600 -0.029 0.000 2.395 58 M HA 0.459 4.941 4.480 0.002 0.000 0.307 58 M C -0.738 175.530 176.300 -0.054 0.000 1.091 58 M CA -0.674 54.604 55.300 -0.037 0.000 0.919 58 M CB 2.303 34.897 32.600 -0.011 0.000 1.662 58 M HN 0.427 nan 8.290 nan 0.000 0.440 59 L N 4.627 125.779 121.223 -0.118 0.000 2.513 59 L HA 0.299 4.640 4.340 0.002 0.000 0.272 59 L C -0.698 176.144 176.870 -0.046 0.000 1.187 59 L CA 0.122 54.851 54.840 -0.185 0.000 0.895 59 L CB 0.309 42.199 42.059 -0.282 0.000 1.147 59 L HN 0.662 nan 8.230 nan 0.000 0.483 60 V N 2.407 122.329 119.914 0.013 0.000 3.078 60 V HA 0.590 4.711 4.120 0.002 0.000 0.311 60 V C -0.909 175.258 176.094 0.121 0.000 1.138 60 V CA -1.173 61.186 62.300 0.099 0.000 1.007 60 V CB 2.107 34.000 31.823 0.116 0.000 1.045 60 V HN 0.777 nan 8.190 nan 0.000 0.432 61 K N 1.271 121.731 120.400 0.100 0.000 2.358 61 K HA 0.479 4.801 4.320 0.002 0.000 0.260 61 K C -1.134 175.573 176.600 0.179 0.000 0.956 61 K CA -0.712 55.535 56.287 -0.065 0.000 0.834 61 K CB 1.029 33.370 32.500 -0.265 0.000 1.102 61 K HN 1.079 nan 8.250 nan 0.000 0.431 62 H N 5.268 124.417 119.070 0.131 0.000 2.864 62 H HA 0.075 4.633 4.556 0.003 0.000 0.281 62 H C 1.002 176.253 175.328 -0.127 0.000 1.093 62 H CA -0.099 55.933 56.048 -0.027 0.000 1.453 62 H CB 0.730 30.639 29.762 0.244 0.000 1.462 62 H HN 0.632 nan 8.280 nan 0.000 0.480 63 M N 3.069 122.416 119.600 -0.421 0.000 2.229 63 M HA -0.106 4.376 4.480 0.002 0.000 0.264 63 M C 1.697 177.814 176.300 -0.305 0.000 1.063 63 M CA 1.225 56.347 55.300 -0.297 0.000 1.114 63 M CB -0.468 31.982 32.600 -0.250 0.000 1.387 63 M HN 0.757 nan 8.290 nan 0.000 0.420 64 E N -0.023 119.885 120.200 -0.487 0.000 2.077 64 E HA -0.165 4.186 4.350 0.002 0.000 0.193 64 E C 1.927 178.445 176.600 -0.135 0.000 0.989 64 E CA 2.022 58.238 56.400 -0.307 0.000 0.800 64 E CB -0.025 29.475 29.700 -0.333 0.000 0.746 64 E HN 0.626 nan 8.360 nan 0.000 0.452 65 T N -3.771 110.750 114.554 -0.055 0.000 3.037 65 T HA 0.209 4.561 4.350 0.002 0.000 0.252 65 T C 1.634 176.356 174.700 0.037 0.000 1.073 65 T CA 0.580 62.730 62.100 0.083 0.000 1.091 65 T CB 0.566 69.589 68.868 0.257 0.000 0.935 65 T HN 0.269 nan 8.240 nan 0.000 0.488 66 G N 2.131 110.923 108.800 -0.013 0.000 2.175 66 G HA2 -0.273 3.689 3.960 0.002 0.000 0.265 66 G HA3 -0.273 3.689 3.960 0.002 0.000 0.265 66 G C -0.084 174.773 174.900 -0.072 0.000 0.979 66 G CA 0.043 45.111 45.100 -0.053 0.000 0.663 66 G HN 0.625 nan 8.290 nan 0.000 0.533 67 N N 1.270 119.969 118.700 -0.002 0.000 2.483 67 N HA 0.197 4.939 4.740 0.002 0.000 0.264 67 N C 0.278 175.605 175.510 -0.305 0.000 1.197 67 N CA 0.289 53.272 53.050 -0.112 0.000 0.927 67 N CB 0.197 38.599 38.487 -0.141 0.000 1.065 67 N HN 0.404 nan 8.380 nan 0.000 0.461 68 H N 2.196 121.122 119.070 -0.241 0.000 2.548 68 H HA 0.212 4.769 4.556 0.002 0.000 0.331 68 H C -0.383 174.702 175.328 -0.404 0.000 1.093 68 H CA 0.316 56.232 56.048 -0.221 0.000 1.367 68 H CB 0.675 30.340 29.762 -0.161 0.000 1.455 68 H HN 0.466 nan 8.280 nan 0.000 0.519 69 Y N -0.381 120.035 120.300 0.194 0.000 2.665 69 Y HA 0.485 5.036 4.550 0.002 0.000 0.336 69 Y C -0.135 175.809 175.900 0.072 0.000 1.085 69 Y CA -1.194 57.014 58.100 0.181 0.000 1.096 69 Y CB 1.343 39.916 38.460 0.188 0.000 1.301 69 Y HN 0.649 nan 8.280 nan 0.000 0.493 70 A N 2.011 125.023 122.820 0.320 0.000 2.273 70 A HA 0.641 4.962 4.320 0.002 0.000 0.315 70 A C -0.894 176.760 177.584 0.117 0.000 1.256 70 A CA -0.606 51.538 52.037 0.179 0.000 0.851 70 A CB 0.248 19.399 19.000 0.252 0.000 1.172 70 A HN 0.768 nan 8.150 nan 0.000 0.508 71 M N 3.161 122.782 119.600 0.036 0.000 2.180 71 M HA 0.455 4.936 4.480 0.002 0.000 0.350 71 M C -0.465 175.833 176.300 -0.005 0.000 1.125 71 M CA -0.448 54.840 55.300 -0.019 0.000 1.031 71 M CB 0.907 33.454 32.600 -0.090 0.000 1.623 71 M HN 0.591 nan 8.290 nan 0.000 0.451 72 K N 5.455 125.849 120.400 -0.009 0.000 2.234 72 K HA 0.526 4.847 4.320 0.002 0.000 0.277 72 K C -1.558 174.974 176.600 -0.114 0.000 1.038 72 K CA -0.253 56.016 56.287 -0.030 0.000 0.888 72 K CB 0.697 33.204 32.500 0.012 0.000 1.091 72 K HN 0.718 nan 8.250 nan 0.000 0.467 73 I N 6.425 126.901 120.570 -0.155 0.000 2.355 73 I HA 0.275 4.447 4.170 0.002 0.000 0.288 73 I C -0.729 175.219 176.117 -0.282 0.000 0.999 73 I CA -0.635 60.464 61.300 -0.336 0.000 1.163 73 I CB 1.057 38.924 38.000 -0.222 0.000 1.316 73 I HN 0.361 nan 8.210 nan 0.000 0.454 74 L N 4.945 125.940 121.223 -0.380 0.000 2.329 74 L HA 0.469 4.810 4.340 0.002 0.000 0.279 74 L C -0.331 176.333 176.870 -0.343 0.000 1.014 74 L CA -0.792 53.902 54.840 -0.243 0.000 0.814 74 L CB 1.647 43.596 42.059 -0.185 0.000 1.257 74 L HN 0.496 nan 8.230 nan 0.000 0.424 75 D N 2.529 122.810 120.400 -0.198 0.000 2.339 75 D HA 0.095 4.737 4.640 0.002 0.000 0.241 75 D C 0.853 176.993 176.300 -0.267 0.000 1.183 75 D CA -0.070 53.808 54.000 -0.204 0.000 0.859 75 D CB 1.195 41.943 40.800 -0.086 0.000 1.067 75 D HN 0.412 nan 8.370 nan 0.000 0.484 76 K N 2.307 122.487 120.400 -0.367 0.000 2.074 76 K HA -0.228 4.094 4.320 0.002 0.000 0.209 76 K C 1.786 178.317 176.600 -0.115 0.000 1.048 76 K CA 1.426 57.468 56.287 -0.407 0.000 0.926 76 K CB 0.166 32.416 32.500 -0.418 0.000 0.713 76 K HN 0.580 nan 8.250 nan 0.000 0.444 77 Q N 0.526 120.274 119.800 -0.086 0.000 2.084 77 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 77 Q C 1.923 177.891 176.000 -0.053 0.000 0.978 77 Q CA 1.390 57.172 55.803 -0.035 0.000 0.844 77 Q CB -0.002 28.722 28.738 -0.023 0.000 0.898 77 Q HN 0.292 nan 8.270 nan 0.000 0.426 78 K N 0.038 120.394 120.400 -0.072 0.000 2.148 78 K HA -0.081 4.241 4.320 0.002 0.000 0.204 78 K C 2.098 178.553 176.600 -0.241 0.000 1.050 78 K CA 1.075 57.340 56.287 -0.036 0.000 0.942 78 K CB -0.015 32.558 32.500 0.121 0.000 0.724 78 K HN 0.027 nan 8.250 nan 0.000 0.446 79 V N 1.231 120.824 119.914 -0.536 0.000 2.295 79 V HA -0.227 3.895 4.120 0.002 0.000 0.246 79 V C 2.336 178.253 176.094 -0.296 0.000 1.049 79 V CA 1.492 63.290 62.300 -0.837 0.000 1.024 79 V CB -0.409 31.067 31.823 -0.580 0.000 0.648 79 V HN 0.057 nan 8.190 nan 0.000 0.447 80 V N -0.125 119.728 119.914 -0.102 0.000 2.255 80 V HA -0.333 3.789 4.120 0.002 0.000 0.247 80 V C 2.442 178.501 176.094 -0.059 0.000 1.051 80 V CA 2.487 64.749 62.300 -0.064 0.000 1.018 80 V CB -0.708 31.101 31.823 -0.022 0.000 0.641 80 V HN 0.528 nan 8.190 nan 0.000 0.445 81 K N -0.636 119.739 120.400 -0.042 0.000 2.113 81 K HA -0.165 4.157 4.320 0.002 0.000 0.208 81 K C 1.744 178.354 176.600 0.018 0.000 1.047 81 K CA 1.312 57.595 56.287 -0.007 0.000 0.928 81 K CB -0.079 32.428 32.500 0.012 0.000 0.716 81 K HN 0.240 nan 8.250 nan 0.000 0.446 82 L N 1.304 122.545 121.223 0.029 0.000 2.592 82 L HA 0.078 4.419 4.340 0.002 0.000 0.227 82 L C -0.290 176.626 176.870 0.077 0.000 1.127 82 L CA 0.874 55.779 54.840 0.108 0.000 0.884 82 L CB -0.342 41.895 42.059 0.297 0.000 1.065 82 L HN 0.239 nan 8.230 nan 0.000 0.457 83 K N 0.869 121.273 120.400 0.006 0.000 3.244 83 K HA -0.200 4.121 4.320 0.002 0.000 0.270 83 K C 0.127 176.715 176.600 -0.021 0.000 1.016 83 K CA 0.440 56.714 56.287 -0.021 0.000 0.754 83 K CB -1.539 30.954 32.500 -0.011 0.000 1.326 83 K HN 0.444 nan 8.250 nan 0.000 0.465 84 E N -0.244 119.942 120.200 -0.024 0.000 2.812 84 E HA 0.137 4.489 4.350 0.002 0.000 0.211 84 E C 1.340 177.941 176.600 0.002 0.000 0.986 84 E CA -0.159 56.260 56.400 0.032 0.000 1.119 84 E CB 0.169 30.027 29.700 0.265 0.000 1.046 84 E HN 0.328 nan 8.360 nan 0.000 0.474 85 I N 1.186 121.714 120.570 -0.070 0.000 2.118 85 I HA -0.332 3.840 4.170 0.002 0.000 0.241 85 I C 2.528 178.651 176.117 0.010 0.000 1.070 85 I CA 1.523 62.779 61.300 -0.072 0.000 1.327 85 I CB -0.038 37.800 38.000 -0.269 0.000 1.034 85 I HN 0.067 nan 8.210 nan 0.000 0.405 86 E N 0.345 120.509 120.200 -0.059 0.000 2.110 86 E HA -0.223 4.129 4.350 0.002 0.000 0.193 86 E C 2.041 178.714 176.600 0.121 0.000 0.988 86 E CA 1.687 58.077 56.400 -0.018 0.000 0.804 86 E CB -0.172 29.468 29.700 -0.100 0.000 0.745 86 E HN 0.580 nan 8.360 nan 0.000 0.458 87 H N -1.749 117.401 119.070 0.134 0.000 2.363 87 H HA -0.012 4.546 4.556 0.002 0.000 0.301 87 H C 1.895 177.346 175.328 0.204 0.000 1.074 87 H CA 1.335 57.482 56.048 0.165 0.000 1.354 87 H CB 0.172 30.032 29.762 0.164 0.000 1.397 87 H HN 0.108 nan 8.280 nan 0.000 0.516 88 T N 0.841 115.602 114.554 0.345 0.000 2.788 88 T HA -0.096 4.255 4.350 0.002 0.000 0.268 88 T C 2.076 176.982 174.700 0.344 0.000 1.044 88 T CA 0.783 63.080 62.100 0.328 0.000 1.139 88 T CB -0.146 68.894 68.868 0.285 0.000 0.867 88 T HN 0.203 nan 8.240 nan 0.000 0.454 89 L N 0.995 122.402 121.223 0.307 0.000 2.093 89 L HA -0.071 4.271 4.340 0.002 0.000 0.208 89 L C 2.518 179.504 176.870 0.193 0.000 1.085 89 L CA 0.811 55.807 54.840 0.260 0.000 0.755 89 L CB -0.510 41.654 42.059 0.175 0.000 0.904 89 L HN 0.203 nan 8.230 nan 0.000 0.435 90 N N 0.026 118.866 118.700 0.234 0.000 2.142 90 N HA -0.221 4.520 4.740 0.002 0.000 0.186 90 N C 1.714 177.389 175.510 0.276 0.000 1.023 90 N CA 1.173 54.386 53.050 0.273 0.000 0.852 90 N CB -0.161 38.514 38.487 0.314 0.000 0.998 90 N HN 0.391 nan 8.380 nan 0.000 0.424 91 E N 1.098 121.463 120.200 0.276 0.000 2.049 91 E HA -0.228 4.123 4.350 0.002 0.000 0.198 91 E C 1.907 178.617 176.600 0.183 0.000 1.007 91 E CA 1.260 57.827 56.400 0.280 0.000 0.809 91 E CB 0.082 29.953 29.700 0.286 0.000 0.749 91 E HN 0.124 nan 8.360 nan 0.000 0.450 92 K N 1.019 121.495 120.400 0.126 0.000 2.007 92 K HA -0.180 4.141 4.320 0.002 0.000 0.206 92 K C 2.310 178.860 176.600 -0.084 0.000 1.047 92 K CA 1.367 57.622 56.287 -0.053 0.000 0.937 92 K CB -0.364 31.928 32.500 -0.346 0.000 0.718 92 K HN 0.026 nan 8.250 nan 0.000 0.438 93 R N 0.456 120.924 120.500 -0.052 0.000 2.139 93 R HA -0.104 4.238 4.340 0.002 0.000 0.243 93 R C 2.343 178.722 176.300 0.132 0.000 1.145 93 R CA 1.638 57.702 56.100 -0.059 0.000 0.976 93 R CB -0.168 30.039 30.300 -0.155 0.000 0.866 93 R HN 0.276 nan 8.270 nan 0.000 0.449 94 I N -0.174 120.541 120.570 0.242 0.000 2.339 94 I HA -0.215 3.957 4.170 0.002 0.000 0.245 94 I C 2.191 178.369 176.117 0.103 0.000 1.096 94 I CA 0.611 62.106 61.300 0.326 0.000 1.408 94 I CB -0.143 38.066 38.000 0.347 0.000 1.092 94 I HN 0.190 nan 8.210 nan 0.000 0.423 95 L N 0.830 122.018 121.223 -0.059 0.000 2.042 95 L HA -0.266 4.075 4.340 0.002 0.000 0.210 95 L C 2.730 179.566 176.870 -0.056 0.000 1.076 95 L CA 1.809 56.545 54.840 -0.173 0.000 0.749 95 L CB -0.498 41.474 42.059 -0.144 0.000 0.893 95 L HN 0.433 nan 8.230 nan 0.000 0.432 96 Q N -0.417 119.363 119.800 -0.033 0.000 2.224 96 Q HA -0.095 4.247 4.340 0.002 0.000 0.203 96 Q C 1.798 177.805 176.000 0.011 0.000 0.970 96 Q CA 1.663 57.443 55.803 -0.039 0.000 0.865 96 Q CB -0.433 28.251 28.738 -0.090 0.000 0.922 96 Q HN 0.339 nan 8.270 nan 0.000 0.445 97 A N 0.922 123.788 122.820 0.077 0.000 2.081 97 A HA 0.301 4.622 4.320 0.002 0.000 0.214 97 A C 0.999 178.788 177.584 0.341 0.000 1.158 97 A CA 0.387 52.501 52.037 0.128 0.000 0.724 97 A CB -0.282 18.712 19.000 -0.011 0.000 0.826 97 A HN 0.368 nan 8.150 nan 0.000 0.463 98 V N -1.596 118.512 119.914 0.322 0.000 3.083 98 V HA 0.641 4.762 4.120 0.002 0.000 0.306 98 V C -0.429 175.822 176.094 0.262 0.000 1.077 98 V CA -0.535 61.985 62.300 0.366 0.000 1.073 98 V CB 1.198 33.172 31.823 0.252 0.000 1.081 98 V HN 0.407 nan 8.190 nan 0.000 0.474 99 N N 1.122 120.008 118.700 0.311 0.000 2.839 99 N HA 0.532 5.273 4.740 0.002 0.000 0.258 99 N C -1.770 173.789 175.510 0.082 0.000 1.150 99 N CA -0.310 52.842 53.050 0.170 0.000 0.957 99 N CB 1.243 39.842 38.487 0.187 0.000 1.560 99 N HN 0.855 nan 8.380 nan 0.000 0.588 100 F N 3.826 123.622 119.950 -0.257 0.000 2.688 100 F HA 0.486 5.015 4.527 0.003 0.000 0.308 100 F C -1.942 173.623 175.800 -0.392 0.000 1.117 100 F CA -1.564 56.194 58.000 -0.403 0.000 0.976 100 F CB 1.894 40.481 39.000 -0.687 0.000 1.291 100 F HN 0.278 nan 8.300 nan 0.000 0.439 101 P HA -0.089 nan 4.420 nan 0.000 0.219 101 P C 0.503 177.311 177.300 -0.822 0.000 1.146 101 P CA 1.534 64.006 63.100 -1.047 0.000 0.808 101 P CB -0.002 30.728 31.700 -1.617 0.000 0.779 102 F N -1.680 118.207 119.950 -0.105 0.000 2.639 102 F HA 0.267 4.795 4.527 0.002 0.000 0.300 102 F C 0.690 176.564 175.800 0.123 0.000 1.109 102 F CA -0.508 57.520 58.000 0.046 0.000 1.335 102 F CB -0.712 38.332 39.000 0.074 0.000 1.014 102 F HN -0.214 nan 8.300 nan 0.000 0.537 103 L N 0.668 122.014 121.223 0.205 0.000 2.296 103 L HA 0.385 4.727 4.340 0.002 0.000 0.286 103 L C 0.149 177.112 176.870 0.154 0.000 1.023 103 L CA -1.030 53.945 54.840 0.225 0.000 0.812 103 L CB 1.965 44.146 42.059 0.203 0.000 1.223 103 L HN -0.251 nan 8.230 nan 0.000 0.421 104 V N 4.902 124.935 119.914 0.198 0.000 2.625 104 V HA -0.092 4.029 4.120 0.002 0.000 0.305 104 V C 0.619 176.769 176.094 0.095 0.000 1.055 104 V CA 0.552 62.949 62.300 0.161 0.000 1.209 104 V CB 0.456 32.408 31.823 0.215 0.000 0.877 104 V HN 0.597 nan 8.190 nan 0.000 0.489 105 K N 5.454 125.898 120.400 0.074 0.000 2.276 105 K HA 0.232 4.554 4.320 0.002 0.000 0.283 105 K C -0.531 176.080 176.600 0.018 0.000 1.044 105 K CA -0.607 55.698 56.287 0.030 0.000 0.944 105 K CB 1.194 33.706 32.500 0.020 0.000 1.012 105 K HN 0.590 nan 8.250 nan 0.000 0.472 106 L N 4.897 126.106 121.223 -0.023 0.000 2.313 106 L HA 0.089 4.430 4.340 0.002 0.000 0.282 106 L C 1.146 177.930 176.870 -0.143 0.000 1.092 106 L CA 0.543 55.350 54.840 -0.054 0.000 0.831 106 L CB 0.713 42.740 42.059 -0.053 0.000 1.159 106 L HN 0.608 nan 8.230 nan 0.000 0.442 107 E N 4.188 124.238 120.200 -0.251 0.000 2.045 107 E HA 0.126 4.478 4.350 0.002 0.000 0.190 107 E C -0.346 175.790 176.600 -0.773 0.000 0.968 107 E CA 1.152 57.185 56.400 -0.612 0.000 0.813 107 E CB 0.047 29.181 29.700 -0.943 0.000 0.780 107 E HN 0.512 nan 8.360 nan 0.000 0.455 108 F N -0.357 119.542 119.950 -0.085 0.000 2.611 108 F HA 0.439 4.968 4.527 0.002 0.000 0.324 108 F C 0.129 175.960 175.800 0.051 0.000 1.061 108 F CA -1.087 56.934 58.000 0.035 0.000 0.954 108 F CB 1.827 40.922 39.000 0.158 0.000 1.301 108 F HN -0.251 nan 8.300 nan 0.000 0.482 109 S N 1.066 116.959 115.700 0.321 0.000 2.541 109 S HA 0.911 5.382 4.470 0.002 0.000 0.271 109 S C -1.332 173.508 174.600 0.400 0.000 1.133 109 S CA -0.693 57.634 58.200 0.211 0.000 0.876 109 S CB 2.084 65.294 63.200 0.017 0.000 1.105 109 S HN 0.876 nan 8.310 nan 0.000 0.470 110 F N -1.010 119.179 119.950 0.400 0.000 2.877 110 F HA 0.876 5.405 4.527 0.003 0.000 0.319 110 F C -1.590 174.454 175.800 0.407 0.000 1.174 110 F CA -1.230 56.979 58.000 0.348 0.000 0.903 110 F CB 0.904 40.016 39.000 0.186 0.000 1.357 110 F HN 0.852 nan 8.300 nan 0.000 0.472 111 K N -0.290 120.425 120.400 0.525 0.000 2.508 111 K HA 0.739 5.060 4.320 0.002 0.000 0.260 111 K C -2.223 174.580 176.600 0.339 0.000 0.949 111 K CA -0.840 55.636 56.287 0.315 0.000 0.834 111 K CB 2.811 35.339 32.500 0.048 0.000 1.365 111 K HN 0.740 nan 8.250 nan 0.000 0.437 112 D N -0.359 120.214 120.400 0.289 0.000 2.687 112 D HA 0.196 4.837 4.640 0.002 0.000 0.264 112 D C 0.127 176.491 176.300 0.106 0.000 1.091 112 D CA -0.908 53.208 54.000 0.193 0.000 1.123 112 D CB 0.306 41.211 40.800 0.176 0.000 1.407 112 D HN 0.645 nan 8.370 nan 0.000 0.591 113 N N -0.841 117.911 118.700 0.086 0.000 2.133 113 N HA -0.220 4.521 4.740 0.002 0.000 0.193 113 N C 1.185 176.703 175.510 0.013 0.000 1.012 113 N CA 1.903 54.982 53.050 0.050 0.000 0.871 113 N CB -0.054 38.462 38.487 0.048 0.000 1.011 113 N HN 0.229 nan 8.380 nan 0.000 0.435 114 S N -0.791 114.914 115.700 0.008 0.000 2.510 114 S HA 0.172 4.643 4.470 0.002 0.000 0.230 114 S C 0.213 174.716 174.600 -0.161 0.000 1.066 114 S CA 0.014 58.185 58.200 -0.047 0.000 0.941 114 S CB 0.284 63.474 63.200 -0.016 0.000 0.829 114 S HN 0.262 nan 8.310 nan 0.000 0.530 115 N N 0.612 119.198 118.700 -0.190 0.000 2.380 115 N HA 0.469 5.211 4.740 0.002 0.000 0.290 115 N C -1.312 173.817 175.510 -0.634 0.000 1.236 115 N CA -0.460 52.304 53.050 -0.477 0.000 0.780 115 N CB 1.288 39.368 38.487 -0.679 0.000 1.438 115 N HN 0.099 nan 8.380 nan 0.000 0.491 116 L N 1.029 121.715 121.223 -0.896 0.000 2.343 116 L HA 0.499 4.840 4.340 0.002 0.000 0.275 116 L C -0.987 175.300 176.870 -0.971 0.000 1.056 116 L CA -0.652 53.571 54.840 -1.028 0.000 0.804 116 L CB 0.388 41.658 42.059 -1.315 0.000 1.203 116 L HN 0.416 nan 8.230 nan 0.000 0.440 117 Y N 1.929 121.924 120.300 -0.508 0.000 2.406 117 Y HA 0.597 5.149 4.550 0.002 0.000 0.340 117 Y C -0.249 175.476 175.900 -0.290 0.000 0.975 117 Y CA -0.659 57.110 58.100 -0.552 0.000 1.056 117 Y CB 2.154 39.818 38.460 -1.327 0.000 1.210 117 Y HN 0.420 nan 8.280 nan 0.000 0.448 118 M N 3.823 123.400 119.600 -0.038 0.000 2.204 118 M HA 0.527 5.009 4.480 0.002 0.000 0.293 118 M C -1.564 174.728 176.300 -0.014 0.000 0.994 118 M CA -0.778 54.535 55.300 0.021 0.000 0.925 118 M CB 2.059 34.712 32.600 0.088 0.000 1.577 118 M HN 0.311 nan 8.290 nan 0.000 0.439 119 V N 5.346 125.254 119.914 -0.009 0.000 2.347 119 V HA 0.580 4.702 4.120 0.002 0.000 0.280 119 V C 0.012 176.093 176.094 -0.022 0.000 1.021 119 V CA -0.511 61.766 62.300 -0.039 0.000 0.847 119 V CB 1.270 33.069 31.823 -0.040 0.000 0.990 119 V HN 0.921 nan 8.190 nan 0.000 0.444 120 M N 1.684 121.328 119.600 0.073 0.000 2.690 120 M HA 0.721 5.203 4.480 0.002 0.000 0.302 120 M C -0.311 176.175 176.300 0.311 0.000 1.234 120 M CA -0.885 54.492 55.300 0.128 0.000 0.853 120 M CB 1.854 34.535 32.600 0.134 0.000 1.748 120 M HN 0.408 nan 8.290 nan 0.000 0.469 121 E N 1.160 121.538 120.200 0.298 0.000 2.502 121 E HA -0.042 4.310 4.350 0.002 0.000 0.261 121 E C -1.598 175.223 176.600 0.368 0.000 0.974 121 E CA 0.175 56.796 56.400 0.367 0.000 0.936 121 E CB 0.509 30.347 29.700 0.229 0.000 0.926 121 E HN 0.475 nan 8.360 nan 0.000 0.459 122 Y N 2.761 123.192 120.300 0.218 0.000 2.359 122 Y HA 0.345 4.896 4.550 0.002 0.000 0.334 122 Y C -0.500 175.509 175.900 0.183 0.000 1.058 122 Y CA -1.121 57.082 58.100 0.173 0.000 1.244 122 Y CB 0.803 39.336 38.460 0.121 0.000 1.187 122 Y HN 0.431 nan 8.280 nan 0.000 0.510 123 A N 9.563 132.277 122.820 -0.176 0.000 2.394 123 A HA 0.422 4.743 4.320 0.002 0.000 0.333 123 A C -2.124 175.239 177.584 -0.368 0.000 1.397 123 A CA -1.523 50.414 52.037 -0.167 0.000 0.884 123 A CB 0.202 19.248 19.000 0.076 0.000 1.147 123 A HN 0.664 nan 8.150 nan 0.000 0.505 124 P HA -0.034 nan 4.420 nan 0.000 0.242 124 P C 1.363 178.720 177.300 0.095 0.000 1.197 124 P CA 1.198 64.106 63.100 -0.320 0.000 0.765 124 P CB 0.155 31.750 31.700 -0.175 0.000 0.936 125 G N -0.213 108.623 108.800 0.060 0.000 2.534 125 G HA2 0.214 4.176 3.960 0.002 0.000 0.217 125 G HA3 0.214 4.176 3.960 0.002 0.000 0.217 125 G C 0.903 175.850 174.900 0.078 0.000 1.128 125 G CA 0.502 45.682 45.100 0.133 0.000 0.784 125 G HN 0.599 nan 8.290 nan 0.000 0.542 126 G N -0.268 108.365 108.800 -0.278 0.000 2.741 126 G HA2 -0.185 3.776 3.960 0.002 0.000 0.222 126 G HA3 -0.185 3.776 3.960 0.002 0.000 0.222 126 G C -0.425 174.284 174.900 -0.318 0.000 1.364 126 G CA -0.245 44.299 45.100 -0.927 0.000 0.866 126 G HN 0.516 nan 8.290 nan 0.000 0.555 127 E N -0.260 119.763 120.200 -0.296 0.000 2.331 127 E HA 0.405 4.757 4.350 0.002 0.000 0.272 127 E C 1.691 178.277 176.600 -0.024 0.000 1.036 127 E CA -0.202 56.165 56.400 -0.054 0.000 0.864 127 E CB 1.149 30.877 29.700 0.046 0.000 1.035 127 E HN 0.544 nan 8.360 nan 0.000 0.408 128 M N 3.041 122.668 119.600 0.044 0.000 2.103 128 M HA -0.255 4.227 4.480 0.002 0.000 0.255 128 M C 1.773 178.120 176.300 0.078 0.000 1.074 128 M CA 1.753 57.100 55.300 0.079 0.000 1.090 128 M CB -0.186 32.403 32.600 -0.017 0.000 1.325 128 M HN 0.763 nan 8.290 nan 0.000 0.403 129 F N 0.806 120.730 119.950 -0.043 0.000 2.048 129 F HA -0.365 4.163 4.527 0.002 0.000 0.296 129 F C 2.254 177.996 175.800 -0.097 0.000 1.109 129 F CA 2.581 60.548 58.000 -0.053 0.000 1.214 129 F CB -0.855 38.121 39.000 -0.040 0.000 0.963 129 F HN 0.202 nan 8.300 nan 0.000 0.491 130 S N -0.522 115.064 115.700 -0.189 0.000 2.359 130 S HA -0.234 4.237 4.470 0.002 0.000 0.224 130 S C 1.781 176.147 174.600 -0.390 0.000 1.035 130 S CA 1.434 59.426 58.200 -0.348 0.000 1.018 130 S CB -0.745 62.270 63.200 -0.310 0.000 0.876 130 S HN 0.573 nan 8.310 nan 0.000 0.448 131 H N 0.345 119.380 119.070 -0.060 0.000 2.462 131 H HA 0.117 4.674 4.556 0.002 0.000 0.292 131 H C 2.133 177.404 175.328 -0.094 0.000 1.049 131 H CA 0.715 56.753 56.048 -0.016 0.000 1.334 131 H CB -0.524 29.216 29.762 -0.038 0.000 1.404 131 H HN 0.236 nan 8.280 nan 0.000 0.544 132 L N 1.219 122.354 121.223 -0.147 0.000 2.093 132 L HA -0.087 4.255 4.340 0.002 0.000 0.208 132 L C 2.276 178.885 176.870 -0.435 0.000 1.085 132 L CA 1.435 55.959 54.840 -0.528 0.000 0.755 132 L CB -0.214 41.529 42.059 -0.526 0.000 0.904 132 L HN -0.048 nan 8.230 nan 0.000 0.435 133 R N -0.651 119.590 120.500 -0.431 0.000 2.100 133 R HA -0.023 4.318 4.340 0.002 0.000 0.220 133 R C 2.342 178.510 176.300 -0.220 0.000 1.091 133 R CA 1.042 56.919 56.100 -0.371 0.000 0.986 133 R CB -0.494 29.489 30.300 -0.528 0.000 0.888 133 R HN 0.406 nan 8.270 nan 0.000 0.444 134 R N 0.862 121.260 120.500 -0.169 0.000 2.073 134 R HA -0.013 4.328 4.340 0.002 0.000 0.234 134 R C 2.075 178.352 176.300 -0.038 0.000 1.134 134 R CA 1.353 57.413 56.100 -0.067 0.000 0.952 134 R CB -0.147 30.156 30.300 0.006 0.000 0.850 134 R HN 0.119 nan 8.270 nan 0.000 0.433 135 I N -0.615 119.933 120.570 -0.036 0.000 2.876 135 I HA 0.056 4.227 4.170 0.002 0.000 0.264 135 I C 1.649 177.721 176.117 -0.074 0.000 1.204 135 I CA 0.827 62.119 61.300 -0.013 0.000 1.485 135 I CB 0.261 38.294 38.000 0.055 0.000 1.103 135 I HN 0.665 nan 8.210 nan 0.000 0.446 136 G N 1.929 110.647 108.800 -0.136 0.000 3.586 136 G HA2 -0.266 3.695 3.960 0.002 0.000 0.212 136 G HA3 -0.266 3.695 3.960 0.002 0.000 0.212 136 G C 0.514 175.293 174.900 -0.202 0.000 1.411 136 G CA 0.173 45.193 45.100 -0.133 0.000 0.898 136 G HN 0.482 nan 8.290 nan 0.000 0.575 137 R N -1.090 119.277 120.500 -0.222 0.000 2.733 137 R HA 0.701 5.042 4.340 0.002 0.000 0.272 137 R C -1.483 174.702 176.300 -0.191 0.000 1.029 137 R CA -1.013 54.908 56.100 -0.298 0.000 0.888 137 R CB 0.398 30.618 30.300 -0.133 0.000 1.251 137 R HN 0.319 nan 8.270 nan 0.000 0.464 138 F N 0.895 120.789 119.950 -0.094 0.000 2.432 138 F HA 0.469 4.997 4.527 0.002 0.000 0.329 138 F C 0.884 176.654 175.800 -0.051 0.000 1.076 138 F CA -1.131 56.770 58.000 -0.165 0.000 1.018 138 F CB 1.928 40.892 39.000 -0.061 0.000 1.201 138 F HN 0.719 nan 8.300 nan 0.000 0.489 139 S N 0.604 116.393 115.700 0.149 0.000 2.593 139 S HA 0.164 4.635 4.470 0.002 0.000 0.269 139 S C 0.870 175.557 174.600 0.144 0.000 1.334 139 S CA -0.550 57.713 58.200 0.104 0.000 1.015 139 S CB 0.783 64.009 63.200 0.043 0.000 0.912 139 S HN 0.678 nan 8.310 nan 0.000 0.541 140 E N 1.497 121.760 120.200 0.104 0.000 2.058 140 E HA -0.120 4.231 4.350 0.002 0.000 0.194 140 E C -0.730 175.839 176.600 -0.053 0.000 0.997 140 E CA 1.341 57.815 56.400 0.122 0.000 0.801 140 E CB -1.393 28.386 29.700 0.132 0.000 0.746 140 E HN 0.622 nan 8.360 nan 0.000 0.450 141 P HA -0.193 nan 4.420 nan 0.000 0.218 141 P C 1.091 178.281 177.300 -0.184 0.000 1.148 141 P CA 1.546 64.510 63.100 -0.227 0.000 0.822 141 P CB -0.085 31.502 31.700 -0.188 0.000 0.784 142 H N -0.106 118.846 119.070 -0.197 0.000 2.395 142 H HA 0.090 4.647 4.556 0.002 0.000 0.299 142 H C 1.940 177.116 175.328 -0.254 0.000 1.070 142 H CA 1.677 57.542 56.048 -0.305 0.000 1.356 142 H CB -0.258 29.336 29.762 -0.281 0.000 1.401 142 H HN 0.007 nan 8.280 nan 0.000 0.524 143 A N 0.720 123.655 122.820 0.192 0.000 1.929 143 A HA -0.092 4.229 4.320 0.002 0.000 0.216 143 A C 2.339 180.103 177.584 0.299 0.000 1.176 143 A CA 1.226 53.481 52.037 0.364 0.000 0.628 143 A CB -0.475 18.782 19.000 0.429 0.000 0.816 143 A HN 0.469 nan 8.150 nan 0.000 0.444 144 R N -1.447 119.107 120.500 0.090 0.000 2.115 144 R HA -0.105 4.236 4.340 0.002 0.000 0.226 144 R C 1.923 178.206 176.300 -0.027 0.000 1.100 144 R CA 1.551 57.597 56.100 -0.091 0.000 0.980 144 R CB -0.451 29.324 30.300 -0.876 0.000 0.875 144 R HN 0.465 nan 8.270 nan 0.000 0.445 145 F N 0.882 120.635 119.950 -0.329 0.000 2.095 145 F HA -0.243 4.285 4.527 0.003 0.000 0.298 145 F C 1.392 177.005 175.800 -0.313 0.000 1.104 145 F CA 1.484 59.222 58.000 -0.437 0.000 1.232 145 F CB -0.443 38.136 39.000 -0.702 0.000 0.987 145 F HN -0.020 nan 8.300 nan 0.000 0.475 146 Y N 0.448 120.563 120.300 -0.309 0.000 2.242 146 Y HA 0.018 4.569 4.550 0.002 0.000 0.291 146 Y C 2.645 178.431 175.900 -0.190 0.000 1.137 146 Y CA 0.641 58.532 58.100 -0.349 0.000 1.181 146 Y CB -1.575 36.825 38.460 -0.100 0.000 0.989 146 Y HN 0.183 nan 8.280 nan 0.000 0.527 147 A N 0.017 122.968 122.820 0.217 0.000 1.898 147 A HA -0.060 4.262 4.320 0.002 0.000 0.216 147 A C 2.504 180.263 177.584 0.291 0.000 1.181 147 A CA 1.690 53.933 52.037 0.343 0.000 0.620 147 A CB -1.153 18.239 19.000 0.654 0.000 0.819 147 A HN 0.357 nan 8.150 nan 0.000 0.442 148 A N -0.518 122.439 122.820 0.228 0.000 1.940 148 A HA -0.246 4.076 4.320 0.002 0.000 0.219 148 A C 2.103 179.733 177.584 0.077 0.000 1.176 148 A CA 1.783 53.901 52.037 0.136 0.000 0.631 148 A CB -0.584 18.238 19.000 -0.297 0.000 0.814 148 A HN 0.667 nan 8.150 nan 0.000 0.446 149 Q N -0.772 118.853 119.800 -0.291 0.000 2.119 149 Q HA -0.103 4.239 4.340 0.002 0.000 0.201 149 Q C 1.908 177.763 176.000 -0.242 0.000 0.972 149 Q CA 1.203 56.623 55.803 -0.639 0.000 0.847 149 Q CB -0.219 27.797 28.738 -1.202 0.000 0.903 149 Q HN 0.603 nan 8.270 nan 0.000 0.433 150 I N -0.047 120.411 120.570 -0.185 0.000 2.353 150 I HA -0.179 3.993 4.170 0.002 0.000 0.248 150 I C 2.259 178.220 176.117 -0.259 0.000 1.119 150 I CA 0.921 62.033 61.300 -0.313 0.000 1.417 150 I CB -1.106 36.697 38.000 -0.327 0.000 1.078 150 I HN 0.048 nan 8.210 nan 0.000 0.421 151 V N 1.252 121.208 119.914 0.069 0.000 2.287 151 V HA -0.264 3.857 4.120 0.002 0.000 0.248 151 V C 2.601 178.842 176.094 0.246 0.000 1.053 151 V CA 1.669 64.126 62.300 0.262 0.000 1.027 151 V CB -0.595 31.313 31.823 0.142 0.000 0.646 151 V HN 0.322 nan 8.190 nan 0.000 0.447 152 L N -0.581 120.791 121.223 0.248 0.000 2.141 152 L HA -0.126 4.215 4.340 0.002 0.000 0.209 152 L C 2.557 179.655 176.870 0.380 0.000 1.094 152 L CA 1.581 56.642 54.840 0.369 0.000 0.763 152 L CB -0.918 41.507 42.059 0.610 0.000 0.908 152 L HN 0.336 nan 8.230 nan 0.000 0.437 153 T N -0.421 114.328 114.554 0.326 0.000 2.821 153 T HA -0.102 4.249 4.350 0.002 0.000 0.267 153 T C 1.617 176.352 174.700 0.058 0.000 1.046 153 T CA 1.166 63.364 62.100 0.164 0.000 1.139 153 T CB -0.155 68.795 68.868 0.136 0.000 0.871 153 T HN 0.086 nan 8.240 nan 0.000 0.454 154 F N 1.400 121.266 119.950 -0.140 0.000 2.234 154 F HA 0.183 4.712 4.527 0.003 0.000 0.296 154 F C 2.405 177.993 175.800 -0.353 0.000 1.089 154 F CA -0.112 57.582 58.000 -0.509 0.000 1.343 154 F CB -0.888 37.631 39.000 -0.801 0.000 1.040 154 F HN 0.250 nan 8.300 nan 0.000 0.498 155 E N -0.532 119.800 120.200 0.221 0.000 2.085 155 E HA -0.307 4.044 4.350 0.002 0.000 0.194 155 E C 2.241 178.888 176.600 0.078 0.000 0.994 155 E CA 1.482 58.018 56.400 0.227 0.000 0.801 155 E CB -0.415 29.413 29.700 0.214 0.000 0.743 155 E HN 0.415 nan 8.360 nan 0.000 0.453 156 Y N 1.068 121.253 120.300 -0.191 0.000 2.089 156 Y HA -0.228 4.324 4.550 0.003 0.000 0.282 156 Y C 2.053 177.772 175.900 -0.303 0.000 1.139 156 Y CA 1.947 59.834 58.100 -0.354 0.000 1.123 156 Y CB -0.413 37.491 38.460 -0.926 0.000 0.980 156 Y HN 0.012 nan 8.280 nan 0.000 0.493 157 L N -0.817 120.263 121.223 -0.239 0.000 2.046 157 L HA -0.276 4.066 4.340 0.002 0.000 0.208 157 L C 2.408 179.094 176.870 -0.308 0.000 1.077 157 L CA 1.909 56.558 54.840 -0.319 0.000 0.747 157 L CB -0.863 41.114 42.059 -0.137 0.000 0.896 157 L HN 0.369 nan 8.230 nan 0.000 0.432 158 H N -0.969 117.989 119.070 -0.186 0.000 2.421 158 H HA -0.145 4.413 4.556 0.003 0.000 0.298 158 H C 2.569 177.782 175.328 -0.192 0.000 1.087 158 H CA 1.137 57.081 56.048 -0.172 0.000 1.330 158 H CB 0.064 29.779 29.762 -0.079 0.000 1.388 158 H HN 0.415 nan 8.280 nan 0.000 0.526 159 S N 0.758 116.391 115.700 -0.112 0.000 2.399 159 S HA -0.100 4.371 4.470 0.002 0.000 0.231 159 S C 1.672 176.093 174.600 -0.298 0.000 1.022 159 S CA 0.786 58.881 58.200 -0.176 0.000 0.983 159 S CB -0.118 62.968 63.200 -0.190 0.000 0.803 159 S HN 0.167 nan 8.310 nan 0.000 0.480 160 L N 2.140 123.074 121.223 -0.482 0.000 2.627 160 L HA 0.255 4.596 4.340 0.002 0.000 0.232 160 L C 0.273 176.853 176.870 -0.483 0.000 1.150 160 L CA 0.551 54.997 54.840 -0.658 0.000 0.917 160 L CB -1.510 39.801 42.059 -1.246 0.000 1.104 160 L HN 0.310 nan 8.230 nan 0.000 0.445 161 D N -0.812 119.412 120.400 -0.294 0.000 3.012 161 D HA -0.238 4.403 4.640 0.002 0.000 0.222 161 D C 0.324 176.506 176.300 -0.197 0.000 1.167 161 D CA 0.597 54.472 54.000 -0.208 0.000 0.854 161 D CB -1.265 39.417 40.800 -0.196 0.000 1.107 161 D HN 0.281 nan 8.370 nan 0.000 0.421 162 L N 0.277 121.374 121.223 -0.209 0.000 2.379 162 L HA 0.556 4.897 4.340 0.002 0.000 0.269 162 L C 0.809 177.673 176.870 -0.011 0.000 1.084 162 L CA -0.533 54.232 54.840 -0.125 0.000 0.802 162 L CB 1.274 43.246 42.059 -0.146 0.000 1.175 162 L HN -0.100 nan 8.230 nan 0.000 0.448 163 I N 0.665 121.240 120.570 0.009 0.000 2.533 163 I HA 0.127 4.298 4.170 0.002 0.000 0.290 163 I C -0.359 175.772 176.117 0.023 0.000 1.056 163 I CA -0.512 60.792 61.300 0.007 0.000 1.057 163 I CB 2.394 40.376 38.000 -0.030 0.000 1.240 163 I HN 0.589 nan 8.210 nan 0.000 0.423 164 Y N 5.836 126.024 120.300 -0.187 0.000 2.262 164 Y HA 0.129 4.680 4.550 0.002 0.000 0.295 164 Y C 1.412 177.227 175.900 -0.142 0.000 1.121 164 Y CA 0.997 58.993 58.100 -0.174 0.000 1.144 164 Y CB 0.290 38.626 38.460 -0.206 0.000 1.043 164 Y HN 0.552 nan 8.280 nan 0.000 0.528 165 R N -0.067 120.271 120.500 -0.269 0.000 3.989 165 R HA -0.229 4.112 4.340 0.002 0.000 0.377 165 R C -0.712 175.371 176.300 -0.362 0.000 1.158 165 R CA 1.102 57.048 56.100 -0.256 0.000 1.035 165 R CB -2.204 27.989 30.300 -0.178 0.000 1.557 165 R HN 0.401 nan 8.270 nan 0.000 0.551 166 D N 0.171 120.201 120.400 -0.617 0.000 3.078 166 D HA 0.173 4.815 4.640 0.002 0.000 0.363 166 D C -0.978 175.283 176.300 -0.065 0.000 1.391 166 D CA -0.423 53.322 54.000 -0.425 0.000 0.754 166 D CB 0.374 40.846 40.800 -0.548 0.000 1.238 166 D HN 0.037 nan 8.370 nan 0.000 0.500 167 L N 2.160 123.492 121.223 0.182 0.000 2.410 167 L HA 0.401 4.743 4.340 0.002 0.000 0.273 167 L C -0.165 176.523 176.870 -0.304 0.000 1.152 167 L CA 0.798 55.781 54.840 0.239 0.000 0.855 167 L CB 0.022 42.333 42.059 0.420 0.000 1.129 167 L HN 0.270 nan 8.230 nan 0.000 0.463 168 K N 2.291 122.518 120.400 -0.288 0.000 2.801 168 K HA 0.211 4.532 4.320 0.002 0.000 0.287 168 K C -2.844 173.689 176.600 -0.113 0.000 1.084 168 K CA -1.141 54.829 56.287 -0.528 0.000 0.901 168 K CB 0.059 32.154 32.500 -0.674 0.000 1.405 168 K HN 0.063 nan 8.250 nan 0.000 0.378 169 P HA -0.185 nan 4.420 nan 0.000 0.220 169 P C 0.274 177.647 177.300 0.121 0.000 1.144 169 P CA 1.369 64.538 63.100 0.115 0.000 0.800 169 P CB 0.177 32.009 31.700 0.219 0.000 0.772 170 E N -1.136 119.093 120.200 0.048 0.000 2.150 170 E HA -0.085 4.267 4.350 0.002 0.000 0.193 170 E C 1.043 177.654 176.600 0.017 0.000 0.985 170 E CA 0.842 57.229 56.400 -0.021 0.000 0.814 170 E CB -0.554 29.033 29.700 -0.187 0.000 0.752 170 E HN 0.238 nan 8.360 nan 0.000 0.466 171 N N -0.033 118.680 118.700 0.022 0.000 2.276 171 N HA 0.119 4.861 4.740 0.002 0.000 0.212 171 N C -0.748 174.800 175.510 0.063 0.000 1.127 171 N CA 0.189 53.279 53.050 0.067 0.000 0.834 171 N CB 0.550 39.106 38.487 0.115 0.000 1.014 171 N HN 0.097 nan 8.380 nan 0.000 0.491 172 L N 1.309 122.556 121.223 0.039 0.000 2.384 172 L HA 0.422 4.764 4.340 0.002 0.000 0.261 172 L C -0.344 176.540 176.870 0.023 0.000 1.024 172 L CA -0.514 54.329 54.840 0.006 0.000 0.899 172 L CB 0.807 42.831 42.059 -0.057 0.000 1.243 172 L HN -0.180 nan 8.230 nan 0.000 0.449 173 M N 3.458 123.100 119.600 0.071 0.000 2.243 173 M HA 0.341 4.823 4.480 0.002 0.000 0.341 173 M C -0.100 176.251 176.300 0.085 0.000 1.130 173 M CA -0.300 55.055 55.300 0.092 0.000 1.162 173 M CB 1.197 33.888 32.600 0.151 0.000 1.497 173 M HN 0.238 nan 8.290 nan 0.000 0.456 174 I N 2.862 123.492 120.570 0.101 0.000 2.321 174 I HA 0.182 4.353 4.170 0.002 0.000 0.291 174 I C 0.165 176.368 176.117 0.143 0.000 0.998 174 I CA -0.847 60.539 61.300 0.144 0.000 1.227 174 I CB 0.692 38.813 38.000 0.203 0.000 1.368 174 I HN 0.617 nan 8.210 nan 0.000 0.466 175 D N 4.675 125.174 120.400 0.166 0.000 2.478 175 D HA 0.046 4.687 4.640 0.002 0.000 0.269 175 D C 0.744 177.117 176.300 0.121 0.000 1.232 175 D CA -0.453 53.623 54.000 0.128 0.000 1.059 175 D CB 0.609 41.491 40.800 0.137 0.000 1.104 175 D HN 0.525 nan 8.370 nan 0.000 0.566 176 Q N -1.457 118.391 119.800 0.081 0.000 2.364 176 Q HA -0.195 4.147 4.340 0.002 0.000 0.209 176 Q C 1.013 177.063 176.000 0.082 0.000 0.977 176 Q CA 1.291 57.132 55.803 0.063 0.000 0.885 176 Q CB 0.059 28.823 28.738 0.043 0.000 0.941 176 Q HN 0.434 nan 8.270 nan 0.000 0.464 177 Q N -1.646 118.234 119.800 0.134 0.000 2.319 177 Q HA 0.223 4.564 4.340 0.002 0.000 0.202 177 Q C 0.730 176.903 176.000 0.288 0.000 0.896 177 Q CA 0.614 56.526 55.803 0.182 0.000 0.942 177 Q CB 1.102 29.945 28.738 0.174 0.000 1.083 177 Q HN 0.482 nan 8.270 nan 0.000 0.510 178 G N -0.816 108.141 108.800 0.261 0.000 2.159 178 G HA2 -0.316 3.646 3.960 0.002 0.000 0.256 178 G HA3 -0.316 3.646 3.960 0.002 0.000 0.256 178 G C -0.307 174.827 174.900 0.390 0.000 0.977 178 G CA -0.129 45.129 45.100 0.264 0.000 0.652 178 G HN 0.280 nan 8.290 nan 0.000 0.531 179 Y N 0.047 120.535 120.300 0.314 0.000 2.326 179 Y HA 0.657 5.209 4.550 0.002 0.000 0.324 179 Y C 1.521 177.535 175.900 0.190 0.000 1.291 179 Y CA -0.898 57.374 58.100 0.288 0.000 1.348 179 Y CB 0.604 39.226 38.460 0.269 0.000 1.294 179 Y HN 0.125 nan 8.280 nan 0.000 0.525 180 I N 2.315 123.027 120.570 0.237 0.000 2.519 180 I HA 0.148 4.319 4.170 0.002 0.000 0.287 180 I C -0.484 175.775 176.117 0.237 0.000 1.047 180 I CA -0.511 60.863 61.300 0.123 0.000 1.381 180 I CB 0.627 38.597 38.000 -0.050 0.000 1.417 180 I HN 0.344 nan 8.210 nan 0.000 0.540 181 Q N 5.698 125.603 119.800 0.174 0.000 2.394 181 Q HA 0.312 4.654 4.340 0.002 0.000 0.261 181 Q C -0.826 175.271 176.000 0.162 0.000 1.023 181 Q CA -0.648 55.270 55.803 0.191 0.000 0.720 181 Q CB 2.160 31.002 28.738 0.173 0.000 1.241 181 Q HN 0.404 nan 8.270 nan 0.000 0.483 182 V N 3.311 123.317 119.914 0.154 0.000 2.540 182 V HA 0.105 4.227 4.120 0.002 0.000 0.297 182 V C 0.957 177.204 176.094 0.256 0.000 1.024 182 V CA 0.646 63.001 62.300 0.091 0.000 1.105 182 V CB 0.200 31.980 31.823 -0.071 0.000 0.938 182 V HN 0.841 nan 8.190 nan 0.000 0.482 183 T N 0.690 115.381 114.554 0.227 0.000 2.762 183 T HA 0.557 4.909 4.350 0.002 0.000 0.272 183 T C -0.517 174.365 174.700 0.304 0.000 0.982 183 T CA -0.688 61.623 62.100 0.350 0.000 1.013 183 T CB 1.374 70.399 68.868 0.262 0.000 1.309 183 T HN 0.524 nan 8.240 nan 0.000 0.572 184 D N -0.223 120.387 120.400 0.350 0.000 3.187 184 D HA -0.128 4.514 4.640 0.002 0.000 0.244 184 D C -0.764 175.634 176.300 0.163 0.000 1.114 184 D CA 0.347 54.479 54.000 0.220 0.000 0.920 184 D CB -1.501 39.360 40.800 0.101 0.000 0.970 184 D HN 0.530 nan 8.370 nan 0.000 0.418 185 F N -0.085 119.988 119.950 0.205 0.000 2.676 185 F HA 0.278 4.806 4.527 0.002 0.000 0.300 185 F C 2.240 178.093 175.800 0.088 0.000 1.160 185 F CA 0.309 58.430 58.000 0.202 0.000 1.401 185 F CB 0.261 39.412 39.000 0.251 0.000 1.037 185 F HN 0.328 nan 8.300 nan 0.000 0.522 186 G N 0.156 109.037 108.800 0.134 0.000 2.442 186 G HA2 -0.219 3.742 3.960 0.002 0.000 0.219 186 G HA3 -0.219 3.742 3.960 0.002 0.000 0.219 186 G C 1.564 176.448 174.900 -0.027 0.000 1.141 186 G CA 0.610 45.765 45.100 0.093 0.000 0.763 186 G HN 0.409 nan 8.290 nan 0.000 0.554 187 L N 0.703 121.823 121.223 -0.170 0.000 2.591 187 L HA 0.341 4.683 4.340 0.002 0.000 0.228 187 L C 1.702 178.467 176.870 -0.175 0.000 1.133 187 L CA -0.389 54.288 54.840 -0.271 0.000 0.880 187 L CB -0.132 41.737 42.059 -0.317 0.000 1.033 187 L HN 0.223 nan 8.230 nan 0.000 0.450 188 A N 1.075 123.870 122.820 -0.041 0.000 2.407 188 A HA 0.350 4.671 4.320 0.002 0.000 0.248 188 A C 0.056 177.732 177.584 0.152 0.000 1.082 188 A CA 0.216 52.313 52.037 0.100 0.000 0.785 188 A CB 0.438 19.658 19.000 0.366 0.000 1.020 188 A HN 0.208 nan 8.150 nan 0.000 0.489 189 K N 0.707 121.183 120.400 0.127 0.000 2.535 189 K HA 0.352 4.674 4.320 0.002 0.000 0.251 189 K C -0.807 175.833 176.600 0.066 0.000 0.942 189 K CA -0.574 55.791 56.287 0.130 0.000 0.798 189 K CB 1.662 34.214 32.500 0.088 0.000 1.267 189 K HN 0.784 nan 8.250 nan 0.000 0.434 190 R N 2.861 123.397 120.500 0.061 0.000 2.267 190 R HA 0.398 4.740 4.340 0.002 0.000 0.319 190 R C -1.298 174.970 176.300 -0.055 0.000 1.067 190 R CA -0.229 55.807 56.100 -0.107 0.000 0.936 190 R CB 0.636 30.689 30.300 -0.412 0.000 1.006 190 R HN 0.284 nan 8.270 nan 0.000 0.452 191 V N 4.655 124.512 119.914 -0.095 0.000 2.789 191 V HA 0.264 4.385 4.120 0.002 0.000 0.300 191 V C -0.943 175.085 176.094 -0.110 0.000 1.184 191 V CA -1.115 61.133 62.300 -0.087 0.000 0.930 191 V CB 1.892 33.645 31.823 -0.117 0.000 1.041 191 V HN 0.740 nan 8.190 nan 0.000 0.430 192 K N 3.095 123.442 120.400 -0.087 0.000 2.211 192 K HA 0.739 5.061 4.320 0.002 0.000 0.275 192 K C 0.746 177.288 176.600 -0.096 0.000 1.024 192 K CA 0.223 56.458 56.287 -0.086 0.000 0.887 192 K CB 1.843 34.309 32.500 -0.057 0.000 1.084 192 K HN 1.288 nan 8.250 nan 0.000 0.463 193 G N 2.704 111.434 108.800 -0.117 0.000 2.553 193 G HA2 -0.296 3.665 3.960 0.002 0.000 0.242 193 G HA3 -0.296 3.665 3.960 0.002 0.000 0.242 193 G C -0.649 174.093 174.900 -0.263 0.000 1.277 193 G CA -0.535 44.477 45.100 -0.146 0.000 0.910 193 G HN 0.620 nan 8.290 nan 0.000 0.576 194 R N -0.315 119.965 120.500 -0.367 0.000 2.500 194 R HA 0.670 5.012 4.340 0.002 0.000 0.277 194 R C 0.059 175.708 176.300 -1.084 0.000 1.026 194 R CA 0.273 55.946 56.100 -0.711 0.000 1.058 194 R CB 1.531 31.378 30.300 -0.755 0.000 1.078 194 R HN 0.688 nan 8.270 nan 0.000 0.509 195 T N 0.838 114.623 114.554 -1.282 0.000 2.887 195 T HA 0.563 4.915 4.350 0.002 0.000 0.292 195 T C -1.318 172.557 174.700 -1.376 0.000 1.087 195 T CA -0.598 60.809 62.100 -1.155 0.000 1.009 195 T CB 0.787 69.289 68.868 -0.610 0.000 1.203 195 T HN 0.426 nan 8.240 nan 0.000 0.518 199 C N -0.071 119.224 119.300 -0.009 0.000 3.241 199 C HA 1.118 5.579 4.460 0.002 0.000 0.312 199 C C 0.799 175.746 174.990 -0.071 0.000 1.350 199 C CA -0.312 58.691 59.018 -0.026 0.000 1.415 199 C CB 1.444 29.169 27.740 -0.026 0.000 1.770 199 C HN 3.263 nan 8.230 nan 0.000 0.466 200 G N 0.507 109.272 108.800 -0.058 0.000 2.354 200 G HA2 0.413 4.374 3.960 0.002 0.000 0.582 200 G HA3 0.413 4.374 3.960 0.002 0.000 0.582 200 G C -0.903 174.004 174.900 0.012 0.000 1.316 200 G CA -0.250 44.820 45.100 -0.049 0.000 0.995 200 G HN 1.233 nan 8.290 nan 0.000 0.573 201 T N 2.826 117.412 114.554 0.053 0.000 2.817 201 T HA 0.483 4.835 4.350 0.002 0.000 0.293 201 T C -1.102 173.734 174.700 0.227 0.000 0.964 201 T CA -0.428 61.744 62.100 0.120 0.000 1.085 201 T CB 1.701 70.628 68.868 0.097 0.000 0.921 201 T HN 0.300 nan 8.240 nan 0.000 0.502 202 P HA -0.181 nan 4.420 nan 0.000 0.217 202 P C 1.349 178.846 177.300 0.328 0.000 1.162 202 P CA 1.191 64.495 63.100 0.341 0.000 0.901 202 P CB 0.227 32.057 31.700 0.216 0.000 0.793 203 E N -2.202 118.191 120.200 0.322 0.000 2.118 203 E HA -0.192 4.160 4.350 0.002 0.000 0.195 203 E C 1.568 178.309 176.600 0.236 0.000 0.992 203 E CA 1.282 57.863 56.400 0.301 0.000 0.804 203 E CB -0.734 29.150 29.700 0.308 0.000 0.741 203 E HN 0.449 nan 8.360 nan 0.000 0.458 204 Y N -0.363 120.098 120.300 0.269 0.000 2.457 204 Y HA 0.209 4.761 4.550 0.002 0.000 0.263 204 Y C 0.355 176.428 175.900 0.289 0.000 1.164 204 Y CA -0.224 58.057 58.100 0.301 0.000 1.274 204 Y CB 0.270 38.860 38.460 0.216 0.000 1.097 204 Y HN -0.090 nan 8.280 nan 0.000 0.523 205 L N 1.025 122.405 121.223 0.262 0.000 2.455 205 L HA 0.198 4.539 4.340 0.002 0.000 0.272 205 L C 0.723 177.459 176.870 -0.223 0.000 1.174 205 L CA -0.477 54.367 54.840 0.006 0.000 0.869 205 L CB 0.355 42.358 42.059 -0.093 0.000 1.130 205 L HN 0.105 nan 8.230 nan 0.000 0.474 206 A N 5.962 128.495 122.820 -0.477 0.000 2.351 206 A HA 0.387 4.708 4.320 0.002 0.000 0.257 206 A C -1.593 175.473 177.584 -0.864 0.000 1.087 206 A CA -1.247 50.160 52.037 -1.050 0.000 0.798 206 A CB 0.210 18.825 19.000 -0.641 0.000 1.033 206 A HN 0.592 nan 8.150 nan 0.000 0.488 207 P HA -0.181 nan 4.420 nan 0.000 0.216 207 P C 1.160 178.208 177.300 -0.420 0.000 1.150 207 P CA 1.582 64.303 63.100 -0.633 0.000 0.837 207 P CB 0.065 31.408 31.700 -0.595 0.000 0.786 208 E N 0.060 120.033 120.200 -0.377 0.000 2.338 208 E HA -0.105 4.247 4.350 0.002 0.000 0.197 208 E C 1.854 178.308 176.600 -0.242 0.000 1.007 208 E CA 0.878 57.142 56.400 -0.227 0.000 0.849 208 E CB -1.058 28.565 29.700 -0.129 0.000 0.774 208 E HN 0.303 nan 8.360 nan 0.000 0.506 209 I N 0.853 121.159 120.570 -0.442 0.000 2.277 209 I HA -0.158 4.014 4.170 0.002 0.000 0.243 209 I C 2.509 178.426 176.117 -0.333 0.000 1.094 209 I CA 0.681 61.679 61.300 -0.504 0.000 1.393 209 I CB -0.166 37.407 38.000 -0.712 0.000 1.078 209 I HN -0.036 nan 8.210 nan 0.000 0.417 210 I N 0.517 120.857 120.570 -0.384 0.000 2.286 210 I HA -0.265 3.907 4.170 0.002 0.000 0.248 210 I C 1.861 177.833 176.117 -0.242 0.000 1.115 210 I CA 1.417 62.482 61.300 -0.392 0.000 1.392 210 I CB -0.148 37.592 38.000 -0.433 0.000 1.065 210 I HN 0.182 nan 8.210 nan 0.000 0.418 211 L N -0.082 121.029 121.223 -0.187 0.000 2.629 211 L HA 0.131 4.473 4.340 0.002 0.000 0.230 211 L C 0.709 177.554 176.870 -0.043 0.000 1.151 211 L CA -0.053 54.722 54.840 -0.107 0.000 0.924 211 L CB -0.296 41.701 42.059 -0.103 0.000 1.137 211 L HN 0.161 nan 8.230 nan 0.000 0.457 212 S N 0.066 115.754 115.700 -0.020 0.000 3.614 212 S HA -0.231 4.240 4.470 0.002 0.000 0.360 212 S C 1.302 175.984 174.600 0.137 0.000 1.023 212 S CA 1.004 59.249 58.200 0.075 0.000 1.114 212 S CB -0.956 62.278 63.200 0.056 0.000 0.907 212 S HN 0.452 nan 8.310 nan 0.000 0.470 213 K N 1.189 121.657 120.400 0.113 0.000 2.314 213 K HA 0.344 4.665 4.320 0.002 0.000 0.198 213 K C 0.981 177.678 176.600 0.161 0.000 1.045 213 K CA 0.919 57.270 56.287 0.106 0.000 0.988 213 K CB 0.065 32.584 32.500 0.033 0.000 0.783 213 K HN 0.920 nan 8.250 nan 0.000 0.484 214 G N 0.273 109.173 108.800 0.166 0.000 3.153 214 G HA2 -0.200 3.762 3.960 0.002 0.000 0.686 214 G HA3 -0.200 3.762 3.960 0.002 0.000 0.686 214 G C -0.801 173.973 174.900 -0.210 0.000 0.995 214 G CA -0.113 44.826 45.100 -0.268 0.000 0.783 214 G HN 0.281 nan 8.290 nan 0.000 0.551 215 Y N 0.418 120.467 120.300 -0.418 0.000 2.818 215 Y HA 0.875 5.426 4.550 0.002 0.000 0.322 215 Y C -0.145 175.583 175.900 -0.286 0.000 1.323 215 Y CA -0.937 56.999 58.100 -0.274 0.000 1.090 215 Y CB 0.939 39.274 38.460 -0.209 0.000 1.328 215 Y HN 1.162 nan 8.280 nan 0.000 0.482 216 N N -1.504 117.180 118.700 -0.026 0.000 3.418 216 N HA 0.289 5.031 4.740 0.002 0.000 0.316 216 N C -0.194 175.269 175.510 -0.078 0.000 1.601 216 N CA -0.782 52.187 53.050 -0.135 0.000 0.805 216 N CB 0.668 39.061 38.487 -0.156 0.000 1.873 216 N HN 0.616 nan 8.380 nan 0.000 0.615 217 K N -0.616 119.659 120.400 -0.208 0.000 2.169 217 K HA -0.278 4.044 4.320 0.002 0.000 0.213 217 K C 1.655 178.062 176.600 -0.321 0.000 1.050 217 K CA 2.551 58.574 56.287 -0.439 0.000 0.935 217 K CB -0.734 31.372 32.500 -0.656 0.000 0.722 217 K HN 0.577 nan 8.250 nan 0.000 0.468 218 A N 1.101 123.877 122.820 -0.072 0.000 2.070 218 A HA -0.106 4.216 4.320 0.002 0.000 0.220 218 A C 2.299 179.975 177.584 0.153 0.000 1.159 218 A CA 1.550 53.671 52.037 0.140 0.000 0.656 218 A CB -0.748 18.358 19.000 0.177 0.000 0.800 218 A HN 0.268 nan 8.150 nan 0.000 0.453 219 V N -2.266 117.679 119.914 0.051 0.000 2.594 219 V HA -0.189 3.932 4.120 0.002 0.000 0.253 219 V C 1.569 177.718 176.094 0.092 0.000 1.069 219 V CA 2.318 64.645 62.300 0.046 0.000 1.082 219 V CB -0.743 31.012 31.823 -0.114 0.000 0.680 219 V HN 0.367 nan 8.190 nan 0.000 0.469 220 D N -0.169 120.182 120.400 -0.081 0.000 2.183 220 D HA -0.092 4.549 4.640 0.002 0.000 0.203 220 D C 1.776 178.108 176.300 0.053 0.000 0.969 220 D CA 1.595 55.454 54.000 -0.236 0.000 0.842 220 D CB -0.266 40.001 40.800 -0.889 0.000 0.957 220 D HN 0.738 nan 8.370 nan 0.000 0.484 221 W N 0.219 121.688 121.300 0.282 0.000 2.453 221 W HA -0.023 4.638 4.660 0.002 0.000 0.289 221 W C 2.333 179.042 176.519 0.317 0.000 1.215 221 W CA -0.441 57.105 57.345 0.336 0.000 1.297 221 W CB -0.329 29.295 29.460 0.274 0.000 1.113 221 W HN 0.024 nan 8.180 nan 0.000 0.551 222 W N 1.573 123.085 121.300 0.353 0.000 2.318 222 W HA -0.296 4.365 4.660 0.002 0.000 0.313 222 W C 2.042 178.716 176.519 0.258 0.000 1.221 222 W CA 2.753 60.243 57.345 0.242 0.000 1.266 222 W CB -0.873 28.672 29.460 0.142 0.000 1.150 222 W HN -0.082 nan 8.180 nan 0.000 0.496 223 A N 0.774 123.901 122.820 0.511 0.000 1.902 223 A HA -0.214 4.108 4.320 0.002 0.000 0.217 223 A C 1.976 179.832 177.584 0.453 0.000 1.181 223 A CA 1.746 54.090 52.037 0.512 0.000 0.623 223 A CB -1.253 18.060 19.000 0.521 0.000 0.818 223 A HN 0.340 nan 8.150 nan 0.000 0.443 224 L N 0.360 121.875 121.223 0.486 0.000 2.013 224 L HA -0.124 4.218 4.340 0.002 0.000 0.212 224 L C 2.376 179.403 176.870 0.262 0.000 1.073 224 L CA 2.509 57.609 54.840 0.433 0.000 0.753 224 L CB -1.144 41.271 42.059 0.593 0.000 0.890 224 L HN 0.312 nan 8.230 nan 0.000 0.432 225 G N -1.142 107.748 108.800 0.150 0.000 2.446 225 G HA2 -0.231 3.731 3.960 0.002 0.000 0.217 225 G HA3 -0.231 3.731 3.960 0.002 0.000 0.217 225 G C 1.558 176.410 174.900 -0.080 0.000 1.168 225 G CA 1.200 46.275 45.100 -0.041 0.000 0.771 225 G HN 0.357 nan 8.290 nan 0.000 0.551 226 V N 0.762 120.587 119.914 -0.149 0.000 2.282 226 V HA -0.193 3.929 4.120 0.002 0.000 0.249 226 V C 2.714 178.797 176.094 -0.018 0.000 1.057 226 V CA 1.818 63.974 62.300 -0.241 0.000 1.032 226 V CB -0.600 30.903 31.823 -0.534 0.000 0.645 226 V HN 0.357 nan 8.190 nan 0.000 0.447 227 L N 0.007 121.386 121.223 0.260 0.000 1.970 227 L HA -0.175 4.166 4.340 0.002 0.000 0.212 227 L C 2.216 179.220 176.870 0.224 0.000 1.071 227 L CA 2.057 57.120 54.840 0.371 0.000 0.751 227 L CB -0.502 41.783 42.059 0.376 0.000 0.889 227 L HN 0.236 nan 8.230 nan 0.000 0.432 228 I N -1.773 118.885 120.570 0.145 0.000 2.264 228 I HA -0.348 3.823 4.170 0.002 0.000 0.248 228 I C 2.347 178.456 176.117 -0.013 0.000 1.111 228 I CA 1.575 62.890 61.300 0.025 0.000 1.382 228 I CB -0.555 37.343 38.000 -0.170 0.000 1.060 228 I HN 0.349 nan 8.210 nan 0.000 0.418 229 Y N 1.517 121.767 120.300 -0.082 0.000 2.181 229 Y HA -0.270 4.281 4.550 0.002 0.000 0.288 229 Y C 2.570 178.488 175.900 0.030 0.000 1.146 229 Y CA 1.940 60.051 58.100 0.019 0.000 1.164 229 Y CB -0.230 38.214 38.460 -0.026 0.000 0.982 229 Y HN 0.171 nan 8.280 nan 0.000 0.515 230 E N -0.510 119.857 120.200 0.279 0.000 2.106 230 E HA -0.214 4.138 4.350 0.002 0.000 0.192 230 E C 2.195 178.826 176.600 0.051 0.000 0.984 230 E CA 1.306 57.809 56.400 0.171 0.000 0.806 230 E CB -0.143 29.678 29.700 0.202 0.000 0.750 230 E HN 0.518 nan 8.360 nan 0.000 0.458 231 M N 0.036 119.694 119.600 0.098 0.000 2.067 231 M HA -0.150 4.331 4.480 0.002 0.000 0.260 231 M C 2.469 178.802 176.300 0.056 0.000 1.069 231 M CA 1.647 57.004 55.300 0.094 0.000 1.117 231 M CB -0.201 32.607 32.600 0.347 0.000 1.334 231 M HN 0.184 nan 8.290 nan 0.000 0.407 232 A N -0.213 122.647 122.820 0.067 0.000 1.972 232 A HA 0.009 4.330 4.320 0.002 0.000 0.219 232 A C 2.174 179.920 177.584 0.271 0.000 1.169 232 A CA 1.917 53.999 52.037 0.075 0.000 0.635 232 A CB -0.656 18.123 19.000 -0.369 0.000 0.810 232 A HN 0.543 nan 8.150 nan 0.000 0.446 233 A N -2.706 120.152 122.820 0.063 0.000 2.063 233 A HA 0.438 4.759 4.320 0.002 0.000 0.211 233 A C 1.936 179.357 177.584 -0.271 0.000 1.177 233 A CA 1.198 53.087 52.037 -0.248 0.000 0.759 233 A CB -0.445 17.914 19.000 -1.069 0.000 0.857 233 A HN 1.810 nan 8.150 nan 0.000 0.468 234 G N -2.063 106.625 108.800 -0.187 0.000 2.176 234 G HA2 -0.272 3.690 3.960 0.002 0.000 0.253 234 G HA3 -0.272 3.690 3.960 0.002 0.000 0.253 234 G C 0.075 175.005 174.900 0.050 0.000 0.979 234 G CA 0.802 45.845 45.100 -0.096 0.000 0.641 234 G HN 1.579 nan 8.290 nan 0.000 0.530 235 Y N -2.051 118.267 120.300 0.030 0.000 2.597 235 Y HA 0.815 5.367 4.550 0.002 0.000 0.340 235 Y C -2.900 173.125 175.900 0.207 0.000 1.097 235 Y CA -2.757 55.354 58.100 0.018 0.000 1.037 235 Y CB 0.824 39.232 38.460 -0.086 0.000 1.305 235 Y HN 0.077 nan 8.280 nan 0.000 0.463 236 P HA 0.247 nan 4.420 nan 0.000 0.278 236 P C -2.332 174.932 177.300 -0.060 0.000 1.258 236 P CA -2.000 61.180 63.100 0.133 0.000 0.811 236 P CB 1.554 33.311 31.700 0.095 0.000 1.063 237 P HA -0.024 nan 4.420 nan 0.000 0.219 237 P C -0.268 176.369 177.300 -1.106 0.000 1.150 237 P CA 1.439 63.559 63.100 -1.633 0.000 0.814 237 P CB -0.021 30.363 31.700 -2.193 0.000 0.787 238 F N 1.013 120.870 119.950 -0.156 0.000 2.496 238 F HA 0.476 5.004 4.527 0.003 0.000 0.341 238 F C 0.067 175.906 175.800 0.064 0.000 1.134 238 F CA -1.385 56.559 58.000 -0.093 0.000 0.968 238 F CB 0.811 39.786 39.000 -0.041 0.000 1.205 238 F HN -0.186 nan 8.300 nan 0.000 0.436 239 F N 0.604 120.615 119.950 0.101 0.000 2.662 239 F HA 1.012 5.540 4.527 0.003 0.000 0.312 239 F C -0.985 174.830 175.800 0.025 0.000 1.113 239 F CA -1.742 56.297 58.000 0.065 0.000 0.951 239 F CB 1.654 40.689 39.000 0.058 0.000 1.344 239 F HN 0.704 nan 8.300 nan 0.000 0.462 240 A N 0.899 123.869 122.820 0.249 0.000 2.550 240 A HA 0.319 4.640 4.320 0.002 0.000 0.295 240 A C -0.495 177.148 177.584 0.099 0.000 1.001 240 A CA -0.478 51.620 52.037 0.102 0.000 0.660 240 A CB 0.272 19.255 19.000 -0.028 0.000 1.308 240 A HN 0.836 nan 8.150 nan 0.000 0.426 241 D N 0.175 120.612 120.400 0.061 0.000 2.178 241 D HA -0.072 4.569 4.640 0.002 0.000 0.201 241 D C -0.043 176.259 176.300 0.003 0.000 0.980 241 D CA 1.355 55.378 54.000 0.039 0.000 0.842 241 D CB 0.330 41.146 40.800 0.027 0.000 0.948 241 D HN 0.406 nan 8.370 nan 0.000 0.472 242 Q N -0.437 119.346 119.800 -0.028 0.000 2.312 242 Q HA 0.229 4.570 4.340 0.002 0.000 0.263 242 Q C -1.818 174.093 176.000 -0.148 0.000 0.995 242 Q CA -2.071 53.691 55.803 -0.068 0.000 0.853 242 Q CB 1.834 30.535 28.738 -0.061 0.000 1.300 242 Q HN -0.125 nan 8.270 nan 0.000 0.448 243 P HA -0.145 nan 4.420 nan 0.000 0.217 243 P C 1.203 177.995 177.300 -0.847 0.000 1.148 243 P CA 0.729 63.524 63.100 -0.508 0.000 0.828 243 P CB 0.358 31.794 31.700 -0.441 0.000 0.783 244 I N -0.376 119.917 120.570 -0.461 0.000 2.493 244 I HA -0.182 3.989 4.170 0.002 0.000 0.254 244 I C 1.755 177.753 176.117 -0.198 0.000 1.160 244 I CA 1.692 62.814 61.300 -0.297 0.000 1.445 244 I CB -0.832 37.119 38.000 -0.082 0.000 1.086 244 I HN 0.067 nan 8.210 nan 0.000 0.433 245 Q N 0.028 119.720 119.800 -0.179 0.000 2.123 245 Q HA -0.095 4.247 4.340 0.002 0.000 0.199 245 Q C 2.255 178.186 176.000 -0.115 0.000 0.966 245 Q CA 1.252 56.986 55.803 -0.114 0.000 0.845 245 Q CB 0.108 28.794 28.738 -0.086 0.000 0.907 245 Q HN 0.463 nan 8.270 nan 0.000 0.439 246 I N 0.014 120.485 120.570 -0.166 0.000 2.163 246 I HA -0.297 3.874 4.170 0.002 0.000 0.243 246 I C 1.826 177.921 176.117 -0.038 0.000 1.085 246 I CA 1.234 62.483 61.300 -0.085 0.000 1.347 246 I CB -0.444 37.515 38.000 -0.068 0.000 1.044 246 I HN 0.193 nan 8.210 nan 0.000 0.408 247 Y N 1.080 121.339 120.300 -0.069 0.000 2.181 247 Y HA -0.221 4.330 4.550 0.003 0.000 0.288 247 Y C 2.582 178.388 175.900 -0.156 0.000 1.146 247 Y CA 1.002 59.029 58.100 -0.121 0.000 1.164 247 Y CB -1.082 37.322 38.460 -0.093 0.000 0.982 247 Y HN 0.225 nan 8.280 nan 0.000 0.515 248 E N 0.055 120.271 120.200 0.028 0.000 2.150 248 E HA -0.145 4.206 4.350 0.002 0.000 0.193 248 E C 2.048 178.602 176.600 -0.076 0.000 0.985 248 E CA 0.880 57.263 56.400 -0.029 0.000 0.814 248 E CB -0.015 29.671 29.700 -0.023 0.000 0.752 248 E HN 0.392 nan 8.360 nan 0.000 0.466 249 K N 0.165 120.512 120.400 -0.087 0.000 2.057 249 K HA -0.121 4.200 4.320 0.002 0.000 0.207 249 K C 2.032 178.440 176.600 -0.319 0.000 1.049 249 K CA 1.100 57.332 56.287 -0.092 0.000 0.931 249 K CB -0.080 32.433 32.500 0.022 0.000 0.714 249 K HN 0.164 nan 8.250 nan 0.000 0.440 250 I N 0.907 121.147 120.570 -0.551 0.000 2.286 250 I HA -0.225 3.946 4.170 0.002 0.000 0.248 250 I C 2.246 178.111 176.117 -0.420 0.000 1.115 250 I CA 1.057 61.841 61.300 -0.859 0.000 1.392 250 I CB -0.240 37.409 38.000 -0.585 0.000 1.065 250 I HN 0.041 nan 8.210 nan 0.000 0.418 251 V N -2.048 117.707 119.914 -0.264 0.000 3.235 251 V HA -0.034 4.088 4.120 0.002 0.000 0.259 251 V C 2.423 178.457 176.094 -0.100 0.000 1.133 251 V CA 1.077 63.267 62.300 -0.184 0.000 1.128 251 V CB -0.388 31.342 31.823 -0.155 0.000 0.757 251 V HN 0.474 nan 8.190 nan 0.000 0.469 252 S N 1.285 116.935 115.700 -0.083 0.000 2.420 252 S HA 0.054 4.525 4.470 0.002 0.000 0.237 252 S C 1.941 176.540 174.600 -0.001 0.000 1.023 252 S CA 1.688 59.868 58.200 -0.034 0.000 0.991 252 S CB -0.805 62.382 63.200 -0.022 0.000 0.792 252 S HN 2.064 nan 8.310 nan 0.000 0.488 253 G N 0.251 109.064 108.800 0.023 0.000 2.144 253 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 253 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 253 G C -0.189 174.777 174.900 0.111 0.000 0.988 253 G CA 0.140 45.288 45.100 0.079 0.000 0.659 253 G HN 0.643 nan 8.290 nan 0.000 0.522 254 K N -0.249 120.225 120.400 0.124 0.000 2.468 254 K HA 0.695 5.017 4.320 0.002 0.000 0.252 254 K C -0.655 176.004 176.600 0.099 0.000 0.932 254 K CA -0.752 55.586 56.287 0.084 0.000 0.794 254 K CB 3.267 35.786 32.500 0.032 0.000 1.241 254 K HN 0.342 nan 8.250 nan 0.000 0.428 255 V N 1.000 120.859 119.914 -0.090 0.000 2.888 255 V HA 0.559 4.680 4.120 0.002 0.000 0.309 255 V C -0.783 174.961 176.094 -0.583 0.000 1.114 255 V CA -1.211 60.866 62.300 -0.371 0.000 0.940 255 V CB 2.064 33.547 31.823 -0.565 0.000 1.021 255 V HN 0.714 nan 8.190 nan 0.000 0.426 256 R N 2.299 122.441 120.500 -0.597 0.000 2.599 256 R HA 0.745 5.086 4.340 0.002 0.000 0.295 256 R C -1.777 174.208 176.300 -0.525 0.000 0.963 256 R CA -0.448 55.356 56.100 -0.493 0.000 0.883 256 R CB 2.268 32.437 30.300 -0.217 0.000 1.171 256 R HN 0.613 nan 8.270 nan 0.000 0.450 257 F N 1.761 121.667 119.950 -0.072 0.000 2.450 257 F HA 0.412 4.940 4.527 0.002 0.000 0.332 257 F C -1.645 173.888 175.800 -0.445 0.000 1.093 257 F CA -2.866 54.949 58.000 -0.308 0.000 1.003 257 F CB 0.545 39.415 39.000 -0.216 0.000 1.151 257 F HN 0.243 nan 8.300 nan 0.000 0.474 258 P HA 0.007 nan 4.420 nan 0.000 0.266 258 P C 0.654 177.719 177.300 -0.392 0.000 1.193 258 P CA 0.141 62.900 63.100 -0.569 0.000 0.770 258 P CB 0.576 31.605 31.700 -1.117 0.000 0.836 259 S N 0.994 116.599 115.700 -0.158 0.000 2.474 259 S HA -0.212 4.259 4.470 0.002 0.000 0.235 259 S C 1.529 176.128 174.600 -0.002 0.000 0.997 259 S CA 1.285 59.458 58.200 -0.045 0.000 0.949 259 S CB -1.222 61.987 63.200 0.015 0.000 0.766 259 S HN 0.721 nan 8.310 nan 0.000 0.517 260 H N -0.709 118.374 119.070 0.021 0.000 2.535 260 H HA 0.334 4.892 4.556 0.003 0.000 0.273 260 H C 0.078 175.525 175.328 0.198 0.000 0.983 260 H CA -0.304 55.795 56.048 0.085 0.000 1.238 260 H CB -0.626 29.180 29.762 0.073 0.000 1.412 260 H HN 0.268 nan 8.280 nan 0.000 0.562 261 F N 3.265 122.986 119.950 -0.382 0.000 2.608 261 F HA 0.058 4.587 4.527 0.002 0.000 0.380 261 F C 1.074 176.798 175.800 -0.127 0.000 1.083 261 F CA -0.475 57.372 58.000 -0.255 0.000 1.266 261 F CB 0.070 38.850 39.000 -0.368 0.000 1.076 261 F HN 0.333 nan 8.300 nan 0.000 0.574 262 S N 1.651 117.392 115.700 0.068 0.000 2.576 262 S HA 0.047 4.519 4.470 0.002 0.000 0.272 262 S C 1.211 175.797 174.600 -0.024 0.000 1.352 262 S CA -0.268 57.955 58.200 0.038 0.000 1.021 262 S CB 0.844 64.088 63.200 0.072 0.000 0.887 262 S HN 0.553 nan 8.310 nan 0.000 0.542 263 S N 1.412 117.104 115.700 -0.012 0.000 2.382 263 S HA -0.113 4.359 4.470 0.002 0.000 0.228 263 S C 1.319 175.893 174.600 -0.044 0.000 1.027 263 S CA 1.373 59.547 58.200 -0.043 0.000 0.991 263 S CB -0.621 62.571 63.200 -0.014 0.000 0.823 263 S HN 0.810 nan 8.310 nan 0.000 0.469 264 D N 1.280 121.701 120.400 0.034 0.000 2.149 264 D HA -0.069 4.572 4.640 0.002 0.000 0.198 264 D C 1.853 178.163 176.300 0.017 0.000 0.990 264 D CA 0.546 54.629 54.000 0.137 0.000 0.839 264 D CB -0.421 40.525 40.800 0.242 0.000 0.948 264 D HN 0.229 nan 8.370 nan 0.000 0.460 265 L N 1.313 122.421 121.223 -0.190 0.000 2.027 265 L HA -0.097 4.244 4.340 0.002 0.000 0.206 265 L C 1.819 178.276 176.870 -0.690 0.000 1.074 265 L CA 1.762 56.133 54.840 -0.781 0.000 0.745 265 L CB -0.468 41.078 42.059 -0.856 0.000 0.898 265 L HN -0.156 nan 8.230 nan 0.000 0.433 266 K N -0.653 119.402 120.400 -0.575 0.000 2.152 266 K HA -0.227 4.094 4.320 0.002 0.000 0.206 266 K C 1.762 178.004 176.600 -0.597 0.000 1.048 266 K CA 1.743 57.500 56.287 -0.884 0.000 0.933 266 K CB -0.189 31.850 32.500 -0.768 0.000 0.721 266 K HN 0.452 nan 8.250 nan 0.000 0.447 267 D N 0.689 120.899 120.400 -0.316 0.000 2.162 267 D HA -0.058 4.584 4.640 0.002 0.000 0.205 267 D C 1.816 177.975 176.300 -0.234 0.000 0.964 267 D CA 0.247 54.160 54.000 -0.146 0.000 0.847 267 D CB 0.152 40.980 40.800 0.047 0.000 0.988 267 D HN -0.008 nan 8.370 nan 0.000 0.480 268 L N 0.402 121.353 121.223 -0.453 0.000 2.013 268 L HA -0.184 4.157 4.340 0.002 0.000 0.212 268 L C 2.156 178.702 176.870 -0.540 0.000 1.073 268 L CA 1.339 55.674 54.840 -0.843 0.000 0.753 268 L CB -0.376 41.147 42.059 -0.893 0.000 0.890 268 L HN 0.226 nan 8.230 nan 0.000 0.432 269 L N -0.648 120.296 121.223 -0.465 0.000 2.093 269 L HA -0.217 4.125 4.340 0.002 0.000 0.208 269 L C 2.782 179.567 176.870 -0.142 0.000 1.085 269 L CA 1.079 55.759 54.840 -0.266 0.000 0.755 269 L CB -0.478 41.503 42.059 -0.130 0.000 0.904 269 L HN 0.264 nan 8.230 nan 0.000 0.435 270 R N 0.083 120.508 120.500 -0.125 0.000 2.127 270 R HA -0.157 4.185 4.340 0.002 0.000 0.238 270 R C 1.775 177.982 176.300 -0.155 0.000 1.134 270 R CA 1.681 57.761 56.100 -0.033 0.000 0.975 270 R CB -0.314 29.980 30.300 -0.010 0.000 0.865 270 R HN 0.457 nan 8.270 nan 0.000 0.447 271 N N -0.269 118.211 118.700 -0.366 0.000 2.415 271 N HA 0.025 4.766 4.740 0.002 0.000 0.176 271 N C 1.416 176.718 175.510 -0.345 0.000 1.042 271 N CA 0.433 53.138 53.050 -0.575 0.000 0.902 271 N CB 0.232 37.764 38.487 -1.590 0.000 0.986 271 N HN 0.090 nan 8.380 nan 0.000 0.447 272 L N -0.012 121.066 121.223 -0.242 0.000 2.127 272 L HA 0.087 4.428 4.340 0.002 0.000 0.203 272 L C 0.643 177.465 176.870 -0.080 0.000 1.080 272 L CA 0.665 55.474 54.840 -0.052 0.000 0.768 272 L CB -0.086 41.956 42.059 -0.028 0.000 0.924 272 L HN 0.139 nan 8.230 nan 0.000 0.444 273 L N 1.028 122.086 121.223 -0.274 0.000 2.955 273 L HA 0.115 4.456 4.340 0.002 0.000 0.238 273 L C -0.000 176.843 176.870 -0.044 0.000 1.359 273 L CA -0.247 54.195 54.840 -0.663 0.000 1.214 273 L CB -0.377 41.317 42.059 -0.609 0.000 1.600 273 L HN 0.171 nan 8.230 nan 0.000 0.442 274 Q N -0.125 119.832 119.800 0.262 0.000 2.340 274 Q HA 0.202 4.544 4.340 0.002 0.000 0.259 274 Q C 0.572 176.826 176.000 0.423 0.000 0.964 274 Q CA -0.207 55.779 55.803 0.305 0.000 0.900 274 Q CB 1.827 30.661 28.738 0.159 0.000 1.228 274 Q HN 0.176 nan 8.270 nan 0.000 0.449 275 V N 2.434 122.551 119.914 0.338 0.000 2.407 275 V HA -0.141 3.980 4.120 0.002 0.000 0.248 275 V C 0.797 176.937 176.094 0.077 0.000 1.055 275 V CA 1.732 64.112 62.300 0.133 0.000 1.049 275 V CB -0.441 31.417 31.823 0.058 0.000 0.662 275 V HN 0.800 nan 8.190 nan 0.000 0.455 276 D N 0.250 120.708 120.400 0.097 0.000 2.346 276 D HA 0.076 4.717 4.640 0.002 0.000 0.260 276 D C 1.009 177.364 176.300 0.092 0.000 1.252 276 D CA 0.266 54.310 54.000 0.074 0.000 0.895 276 D CB 1.133 41.976 40.800 0.071 0.000 1.097 276 D HN 0.172 nan 8.370 nan 0.000 0.489 277 L N 2.937 124.203 121.223 0.071 0.000 2.191 277 L HA -0.175 4.166 4.340 0.002 0.000 0.212 277 L C 2.389 179.310 176.870 0.085 0.000 1.103 277 L CA 1.346 56.235 54.840 0.083 0.000 0.769 277 L CB -0.318 41.773 42.059 0.053 0.000 0.908 277 L HN 0.520 nan 8.230 nan 0.000 0.438 278 T N -4.050 110.546 114.554 0.070 0.000 3.113 278 T HA -0.110 4.242 4.350 0.002 0.000 0.263 278 T C 1.483 176.235 174.700 0.087 0.000 1.143 278 T CA 0.710 62.849 62.100 0.066 0.000 1.090 278 T CB -0.028 68.870 68.868 0.050 0.000 0.922 278 T HN 0.320 nan 8.240 nan 0.000 0.521 279 K N -0.025 120.442 120.400 0.111 0.000 2.440 279 K HA 0.226 4.547 4.320 0.002 0.000 0.207 279 K C 0.749 177.464 176.600 0.191 0.000 1.112 279 K CA -0.400 55.970 56.287 0.138 0.000 1.036 279 K CB 0.927 33.492 32.500 0.108 0.000 0.935 279 K HN 0.243 nan 8.250 nan 0.000 0.564 280 R N 1.497 122.114 120.500 0.195 0.000 2.298 280 R HA 0.123 4.464 4.340 0.002 0.000 0.310 280 R C -0.667 175.822 176.300 0.314 0.000 1.068 280 R CA -0.439 55.800 56.100 0.232 0.000 0.957 280 R CB 0.322 30.772 30.300 0.250 0.000 1.003 280 R HN -0.278 nan 8.270 nan 0.000 0.454 281 F N 2.725 122.681 119.950 0.009 0.000 2.563 281 F HA 0.180 4.708 4.527 0.002 0.000 0.363 281 F C 1.764 177.407 175.800 -0.262 0.000 1.123 281 F CA 1.132 59.070 58.000 -0.103 0.000 1.307 281 F CB 0.892 39.828 39.000 -0.106 0.000 1.115 281 F HN 0.908 nan 8.300 nan 0.000 0.592 282 G N 2.371 110.942 108.800 -0.382 0.000 2.234 282 G HA2 -0.341 3.621 3.960 0.002 0.000 0.235 282 G HA3 -0.341 3.621 3.960 0.002 0.000 0.235 282 G C 0.804 175.578 174.900 -0.210 0.000 0.997 282 G CA 0.379 44.906 45.100 -0.955 0.000 0.623 282 G HN 0.665 nan 8.290 nan 0.000 0.514 283 N N -0.253 118.431 118.700 -0.026 0.000 2.170 283 N HA 0.384 5.126 4.740 0.002 0.000 0.222 283 N C 0.772 176.299 175.510 0.029 0.000 1.218 283 N CA -0.084 53.008 53.050 0.070 0.000 0.889 283 N CB 0.207 38.778 38.487 0.140 0.000 1.083 283 N HN 0.472 nan 8.380 nan 0.000 0.520 284 L N -0.384 120.828 121.223 -0.019 0.000 2.440 284 L HA 0.458 4.799 4.340 0.002 0.000 0.262 284 L C 2.044 178.887 176.870 -0.047 0.000 1.072 284 L CA -0.494 54.332 54.840 -0.024 0.000 0.798 284 L CB 0.223 42.258 42.059 -0.041 0.000 1.307 284 L HN -0.060 nan 8.230 nan 0.000 0.475 285 K N 0.633 121.010 120.400 -0.039 0.000 2.107 285 K HA -0.239 4.082 4.320 0.002 0.000 0.211 285 K C 1.392 177.957 176.600 -0.059 0.000 1.049 285 K CA 2.675 58.938 56.287 -0.039 0.000 0.927 285 K CB -1.323 31.158 32.500 -0.031 0.000 0.714 285 K HN 0.767 nan 8.250 nan 0.000 0.452 286 N N -1.367 117.277 118.700 -0.093 0.000 2.412 286 N HA 0.300 5.042 4.740 0.002 0.000 0.184 286 N C 1.199 176.626 175.510 -0.139 0.000 1.101 286 N CA 0.610 53.592 53.050 -0.115 0.000 0.881 286 N CB 0.574 38.977 38.487 -0.140 0.000 0.969 286 N HN 0.785 nan 8.380 nan 0.000 0.459 287 G N 0.519 109.232 108.800 -0.145 0.000 2.556 287 G HA2 -0.378 3.583 3.960 0.002 0.000 0.283 287 G HA3 -0.378 3.583 3.960 0.002 0.000 0.283 287 G C 0.850 175.589 174.900 -0.268 0.000 1.177 287 G CA 0.141 45.155 45.100 -0.143 0.000 0.978 287 G HN 0.165 nan 8.290 nan 0.000 0.554 288 V N 1.606 121.388 119.914 -0.219 0.000 2.490 288 V HA -0.159 3.963 4.120 0.002 0.000 0.250 288 V C 2.552 178.438 176.094 -0.346 0.000 1.061 288 V CA 3.195 65.294 62.300 -0.335 0.000 1.064 288 V CB -0.930 30.826 31.823 -0.112 0.000 0.670 288 V HN 0.663 nan 8.190 nan 0.000 0.461 289 N N 0.175 118.715 118.700 -0.268 0.000 2.289 289 N HA -0.162 4.580 4.740 0.002 0.000 0.184 289 N C 1.388 176.751 175.510 -0.246 0.000 1.016 289 N CA 1.461 54.361 53.050 -0.250 0.000 0.872 289 N CB -0.246 38.135 38.487 -0.177 0.000 0.973 289 N HN 0.497 nan 8.380 nan 0.000 0.433 290 D N 0.523 120.721 120.400 -0.337 0.000 2.178 290 D HA -0.076 4.566 4.640 0.002 0.000 0.201 290 D C 1.792 177.905 176.300 -0.312 0.000 0.980 290 D CA 0.772 54.485 54.000 -0.478 0.000 0.842 290 D CB -0.029 40.211 40.800 -0.933 0.000 0.948 290 D HN 0.366 nan 8.370 nan 0.000 0.472 291 I N 0.525 120.963 120.570 -0.219 0.000 2.277 291 I HA -0.176 3.995 4.170 0.002 0.000 0.243 291 I C 2.302 178.510 176.117 0.152 0.000 1.094 291 I CA 0.783 62.126 61.300 0.072 0.000 1.393 291 I CB -0.037 37.900 38.000 -0.104 0.000 1.078 291 I HN -0.148 nan 8.210 nan 0.000 0.417 292 K N 0.876 121.172 120.400 -0.175 0.000 2.032 292 K HA -0.160 4.161 4.320 0.002 0.000 0.209 292 K C 1.650 178.409 176.600 0.265 0.000 1.048 292 K CA 1.589 57.740 56.287 -0.227 0.000 0.927 292 K CB -0.215 31.807 32.500 -0.797 0.000 0.712 292 K HN 0.279 nan 8.250 nan 0.000 0.441 293 N N 0.237 119.020 118.700 0.139 0.000 2.515 293 N HA -0.106 4.636 4.740 0.002 0.000 0.185 293 N C 0.355 176.019 175.510 0.256 0.000 1.109 293 N CA 0.386 53.544 53.050 0.180 0.000 0.903 293 N CB -0.253 38.266 38.487 0.054 0.000 0.969 293 N HN 0.266 nan 8.380 nan 0.000 0.450 294 H N 1.865 121.110 119.070 0.293 0.000 2.948 294 H HA 0.004 4.562 4.556 0.002 0.000 0.351 294 H C 0.797 176.317 175.328 0.320 0.000 1.079 294 H CA 0.827 57.080 56.048 0.342 0.000 1.407 294 H CB 1.034 31.077 29.762 0.467 0.000 1.373 294 H HN -0.075 nan 8.280 nan 0.000 0.605 295 K N 3.123 123.465 120.400 -0.097 0.000 2.113 295 K HA -0.221 4.100 4.320 0.002 0.000 0.208 295 K C 1.951 178.672 176.600 0.202 0.000 1.047 295 K CA 1.854 58.157 56.287 0.026 0.000 0.928 295 K CB -0.168 32.267 32.500 -0.109 0.000 0.716 295 K HN 0.621 nan 8.250 nan 0.000 0.446 296 W N 0.040 121.467 121.300 0.212 0.000 2.374 296 W HA -0.128 4.534 4.660 0.003 0.000 0.288 296 W C 0.683 177.091 176.519 -0.185 0.000 1.218 296 W CA 1.168 58.480 57.345 -0.056 0.000 1.245 296 W CB -0.001 29.334 29.460 -0.209 0.000 1.126 296 W HN -0.059 nan 8.180 nan 0.000 0.545 297 F N 0.291 120.391 119.950 0.250 0.000 2.664 297 F HA 0.263 4.791 4.527 0.002 0.000 0.301 297 F C 2.045 177.842 175.800 -0.005 0.000 1.126 297 F CA 0.399 58.443 58.000 0.073 0.000 1.373 297 F CB -1.078 38.147 39.000 0.374 0.000 1.042 297 F HN -0.053 nan 8.300 nan 0.000 0.535 298 A N -0.011 122.869 122.820 0.100 0.000 1.940 298 A HA -0.217 4.105 4.320 0.002 0.000 0.219 298 A C 2.304 179.875 177.584 -0.021 0.000 1.176 298 A CA 2.225 54.294 52.037 0.054 0.000 0.631 298 A CB -1.196 17.813 19.000 0.015 0.000 0.814 298 A HN 0.376 nan 8.150 nan 0.000 0.446 299 T N -2.894 111.598 114.554 -0.103 0.000 3.160 299 T HA 0.103 4.455 4.350 0.002 0.000 0.257 299 T C 0.440 175.030 174.700 -0.182 0.000 1.147 299 T CA 0.829 62.844 62.100 -0.141 0.000 1.064 299 T CB -0.662 68.094 68.868 -0.186 0.000 0.949 299 T HN 0.207 nan 8.240 nan 0.000 0.526 300 T N 3.216 117.631 114.554 -0.231 0.000 2.728 300 T HA 0.232 4.583 4.350 0.002 0.000 0.296 300 T C -0.485 173.934 174.700 -0.470 0.000 0.940 300 T CA -0.590 61.237 62.100 -0.455 0.000 1.013 300 T CB 1.074 69.452 68.868 -0.818 0.000 0.912 300 T HN 0.149 nan 8.240 nan 0.000 0.484 301 D N 2.504 122.727 120.400 -0.295 0.000 2.483 301 D HA 0.110 4.752 4.640 0.002 0.000 0.220 301 D C 0.453 176.692 176.300 -0.102 0.000 1.173 301 D CA -0.612 53.309 54.000 -0.133 0.000 0.964 301 D CB 0.210 40.982 40.800 -0.047 0.000 1.046 301 D HN 0.613 nan 8.370 nan 0.000 0.517 302 W N 2.877 124.196 121.300 0.032 0.000 2.321 302 W HA -0.180 4.482 4.660 0.003 0.000 0.306 302 W C 2.256 178.819 176.519 0.073 0.000 1.217 302 W CA 0.271 57.637 57.345 0.035 0.000 1.257 302 W CB -0.196 29.266 29.460 0.005 0.000 1.145 302 W HN 0.426 nan 8.180 nan 0.000 0.509 303 I N -0.075 120.654 120.570 0.264 0.000 2.226 303 I HA -0.304 3.867 4.170 0.002 0.000 0.245 303 I C 2.546 178.771 176.117 0.180 0.000 1.100 303 I CA 1.398 62.810 61.300 0.187 0.000 1.374 303 I CB -0.933 37.134 38.000 0.112 0.000 1.057 303 I HN -0.018 nan 8.210 nan 0.000 0.413 304 A N 0.806 123.700 122.820 0.124 0.000 2.019 304 A HA -0.137 4.184 4.320 0.002 0.000 0.219 304 A C 2.227 179.901 177.584 0.151 0.000 1.164 304 A CA 1.141 53.239 52.037 0.101 0.000 0.644 304 A CB -0.499 18.535 19.000 0.057 0.000 0.805 304 A HN 0.340 nan 8.150 nan 0.000 0.449 305 I N -1.872 118.806 120.570 0.181 0.000 2.233 305 I HA -0.188 3.984 4.170 0.002 0.000 0.243 305 I C 2.407 178.761 176.117 0.395 0.000 1.093 305 I CA 1.447 62.907 61.300 0.267 0.000 1.380 305 I CB -1.230 36.837 38.000 0.112 0.000 1.067 305 I HN 0.548 nan 8.210 nan 0.000 0.413 306 Y N 2.422 122.851 120.300 0.215 0.000 2.151 306 Y HA -0.280 4.271 4.550 0.003 0.000 0.284 306 Y C 2.476 178.287 175.900 -0.148 0.000 1.166 306 Y CA 1.889 60.005 58.100 0.026 0.000 1.163 306 Y CB -0.301 38.108 38.460 -0.086 0.000 0.974 306 Y HN 0.249 nan 8.280 nan 0.000 0.511 307 Q N 0.052 119.796 119.800 -0.094 0.000 2.403 307 Q HA 0.091 4.433 4.340 0.002 0.000 0.203 307 Q C -0.050 175.816 176.000 -0.224 0.000 0.932 307 Q CA 0.328 56.003 55.803 -0.213 0.000 0.945 307 Q CB 0.202 28.921 28.738 -0.033 0.000 1.045 307 Q HN 0.405 nan 8.270 nan 0.000 0.511 308 R N -1.404 118.998 120.500 -0.163 0.000 3.423 308 R HA -0.214 4.127 4.340 0.002 0.000 0.271 308 R C 0.826 177.083 176.300 -0.072 0.000 1.093 308 R CA 0.920 56.832 56.100 -0.314 0.000 0.730 308 R CB -2.338 27.516 30.300 -0.745 0.000 1.190 308 R HN 0.286 nan 8.270 nan 0.000 0.437 309 K N 0.031 120.467 120.400 0.060 0.000 2.374 309 K HA 0.288 4.609 4.320 0.002 0.000 0.196 309 K C 0.627 177.291 176.600 0.106 0.000 1.023 309 K CA 1.005 57.325 56.287 0.055 0.000 1.103 309 K CB 0.773 33.288 32.500 0.025 0.000 0.848 309 K HN 0.121 nan 8.250 nan 0.000 0.528 310 V N 2.251 122.299 119.914 0.222 0.000 2.607 310 V HA 0.251 4.372 4.120 0.002 0.000 0.289 310 V C -0.142 176.012 176.094 0.099 0.000 1.053 310 V CA -1.014 61.374 62.300 0.147 0.000 0.996 310 V CB 1.434 33.363 31.823 0.178 0.000 0.995 310 V HN 0.526 nan 8.190 nan 0.000 0.476 311 E N 2.615 122.753 120.200 -0.103 0.000 2.299 311 E HA 0.420 4.771 4.350 0.002 0.000 0.272 311 E C 0.278 176.522 176.600 -0.594 0.000 1.043 311 E CA -0.034 56.236 56.400 -0.216 0.000 0.895 311 E CB 0.797 30.374 29.700 -0.204 0.000 1.011 311 E HN 0.880 nan 8.360 nan 0.000 0.432 312 A N 5.561 128.007 122.820 -0.624 0.000 2.522 312 A HA 0.141 4.462 4.320 0.002 0.000 0.256 312 A C -1.588 175.545 177.584 -0.752 0.000 1.086 312 A CA -1.060 50.317 52.037 -1.100 0.000 0.763 312 A CB -0.003 18.711 19.000 -0.477 0.000 1.024 312 A HN 0.488 nan 8.150 nan 0.000 0.502 313 P HA 0.064 nan 4.420 nan 0.000 0.244 313 P C -0.491 176.732 177.300 -0.129 0.000 1.211 313 P CA 1.054 63.878 63.100 -0.460 0.000 0.760 313 P CB -0.251 31.151 31.700 -0.496 0.000 0.961 314 F N 0.016 119.767 119.950 -0.332 0.000 3.306 314 F HA 0.336 4.865 4.527 0.003 0.000 0.370 314 F C -1.536 174.174 175.800 -0.151 0.000 1.251 314 F CA -0.767 57.137 58.000 -0.160 0.000 1.276 314 F CB 0.637 39.637 39.000 0.000 0.000 1.682 314 F HN -0.373 nan 8.300 nan 0.000 0.697 315 I N 7.705 128.102 120.570 -0.287 0.000 2.354 315 I HA 0.421 4.593 4.170 0.002 0.000 0.292 315 I C -1.898 174.004 176.117 -0.360 0.000 0.989 315 I CA -1.765 59.419 61.300 -0.192 0.000 1.188 315 I CB 1.514 39.438 38.000 -0.128 0.000 1.342 315 I HN 0.365 nan 8.210 nan 0.000 0.457 316 P HA 0.221 nan 4.420 nan 0.000 0.276 316 P C -0.492 176.721 177.300 -0.146 0.000 1.252 316 P CA -0.632 62.312 63.100 -0.261 0.000 0.802 316 P CB 0.509 32.185 31.700 -0.041 0.000 1.035 317 K N -0.342 119.994 120.400 -0.107 0.000 2.430 317 K HA 0.369 4.690 4.320 0.002 0.000 0.280 317 K C 0.077 176.682 176.600 0.007 0.000 1.063 317 K CA 0.257 56.517 56.287 -0.044 0.000 1.071 317 K CB -1.573 nan 32.500 nan 0.000 0.899 317 K HN 0.548 nan 8.250 nan 0.000 0.473 318 F N 1.660 121.612 119.950 0.003 0.000 2.300 318 F HA 0.590 5.119 4.527 0.002 0.000 0.364 318 F C 1.190 177.009 175.800 0.030 0.000 1.090 318 F CA -0.659 57.358 58.000 0.028 0.000 1.200 318 F CB -0.204 nan 39.000 nan 0.000 1.493 318 F HN 0.871 nan 8.300 nan 0.000 0.518 319 K N 1.949 122.376 120.400 0.045 0.000 3.225 319 K HA 0.532 4.854 4.320 0.002 0.000 0.282 319 K C 1.086 177.709 176.600 0.038 0.000 1.060 319 K CA 0.379 56.689 56.287 0.039 0.000 1.186 319 K CB -0.969 nan 32.500 nan 0.000 1.214 319 K HN 2.720 nan 8.250 nan 0.000 0.428 320 G N 1.028 109.850 108.800 0.036 0.000 2.781 320 G HA2 -0.127 3.835 3.960 0.002 0.000 0.683 320 G HA3 -0.127 3.835 3.960 0.002 0.000 0.683 320 G C -2.484 172.429 174.900 0.021 0.000 1.390 320 G CA -0.440 44.678 45.100 0.030 0.000 0.850 320 G HN 0.510 nan 8.290 nan 0.000 0.557 321 P HA 0.385 nan 4.420 nan 0.000 0.269 321 P C 1.120 178.224 177.300 -0.326 0.000 1.209 321 P CA 1.575 64.625 63.100 -0.083 0.000 0.776 321 P CB 0.597 32.300 31.700 0.006 0.000 0.876 322 G N 1.272 109.665 108.800 -0.677 0.000 2.166 322 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 322 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 322 G C -0.039 174.725 174.900 -0.226 0.000 0.986 322 G CA 0.548 45.159 45.100 -0.815 0.000 0.683 322 G HN 0.773 nan 8.290 nan 0.000 0.527 323 D N -0.142 120.241 120.400 -0.028 0.000 2.210 323 D HA 0.596 5.237 4.640 0.002 0.000 0.249 323 D C 1.121 177.545 176.300 0.205 0.000 1.062 323 D CA 0.349 54.395 54.000 0.077 0.000 0.891 323 D CB 0.792 41.644 40.800 0.086 0.000 1.186 323 D HN 0.257 nan 8.370 nan 0.000 0.432 324 T N -0.364 114.308 114.554 0.197 0.000 3.448 324 T HA 0.230 4.582 4.350 0.002 0.000 0.271 324 T C 0.789 175.686 174.700 0.328 0.000 1.002 324 T CA -0.603 61.684 62.100 0.312 0.000 0.995 324 T CB 0.116 69.081 68.868 0.162 0.000 1.153 324 T HN 0.156 nan 8.240 nan 0.000 0.510 325 S N 2.107 117.966 115.700 0.265 0.000 2.428 325 S HA -0.012 4.460 4.470 0.002 0.000 0.230 325 S C 1.799 176.526 174.600 0.210 0.000 1.014 325 S CA 0.426 58.746 58.200 0.200 0.000 0.957 325 S CB -0.184 63.104 63.200 0.147 0.000 0.784 325 S HN 0.599 nan 8.310 nan 0.000 0.499 326 N N 0.453 119.307 118.700 0.256 0.000 2.449 326 N HA 0.198 4.940 4.740 0.002 0.000 0.191 326 N C -0.691 174.764 175.510 -0.092 0.000 1.161 326 N CA 0.347 53.470 53.050 0.121 0.000 0.863 326 N CB 0.098 38.662 38.487 0.127 0.000 0.980 326 N HN 0.319 nan 8.380 nan 0.000 0.458 327 F N 0.197 120.233 119.950 0.142 0.000 2.561 327 F HA 0.306 4.835 4.527 0.002 0.000 0.321 327 F C 0.865 176.739 175.800 0.123 0.000 1.065 327 F CA -1.111 56.984 58.000 0.158 0.000 0.934 327 F CB 1.442 40.571 39.000 0.216 0.000 1.215 327 F HN -0.242 nan 8.300 nan 0.000 0.471 328 D N 0.724 121.296 120.400 0.286 0.000 2.398 328 D HA 0.117 4.759 4.640 0.002 0.000 0.247 328 D C -0.906 175.429 176.300 0.059 0.000 1.227 328 D CA 0.135 54.186 54.000 0.085 0.000 0.980 328 D CB 0.779 41.529 40.800 -0.083 0.000 1.106 328 D HN 0.387 nan 8.370 nan 0.000 0.493 329 D N 0.139 120.476 120.400 -0.105 0.000 2.168 329 D HA 0.292 4.933 4.640 0.002 0.000 0.246 329 D C -0.600 175.544 176.300 -0.260 0.000 1.050 329 D CA -0.030 53.934 54.000 -0.060 0.000 0.857 329 D CB 0.854 41.648 40.800 -0.010 0.000 1.169 329 D HN 0.222 nan 8.370 nan 0.000 0.453 330 Y N 0.081 120.419 120.300 0.064 0.000 2.536 330 Y HA 0.161 4.712 4.550 0.002 0.000 0.347 330 Y C 0.931 176.855 175.900 0.039 0.000 1.000 330 Y CA -0.994 57.136 58.100 0.049 0.000 1.051 330 Y CB 1.368 39.858 38.460 0.049 0.000 1.259 330 Y HN 0.117 nan 8.280 nan 0.000 0.468 331 E N 2.611 122.923 120.200 0.188 0.000 2.465 331 E HA -0.033 4.318 4.350 0.002 0.000 0.260 331 E C -0.654 176.013 176.600 0.112 0.000 0.980 331 E CA 0.231 56.703 56.400 0.119 0.000 0.927 331 E CB 0.573 30.329 29.700 0.094 0.000 0.934 331 E HN 0.484 nan 8.360 nan 0.000 0.459 332 E N 2.679 122.928 120.200 0.082 0.000 2.266 332 E HA 0.202 4.553 4.350 0.002 0.000 0.277 332 E C -0.290 176.338 176.600 0.048 0.000 1.018 332 E CA -0.121 56.317 56.400 0.063 0.000 0.840 332 E CB 1.443 31.178 29.700 0.057 0.000 1.082 332 E HN 0.433 nan 8.360 nan 0.000 0.395 333 E N 1.636 121.859 120.200 0.038 0.000 2.248 333 E HA 0.142 4.493 4.350 0.002 0.000 0.267 333 E C -0.779 175.839 176.600 0.030 0.000 0.877 333 E CA -0.619 55.799 56.400 0.031 0.000 0.759 333 E CB 1.410 31.124 29.700 0.024 0.000 1.182 333 E HN 0.264 nan 8.360 nan 0.000 0.418 334 E N 2.259 122.477 120.200 0.030 0.000 2.392 334 E HA 0.089 4.441 4.350 0.002 0.000 0.264 334 E C -0.267 176.353 176.600 0.033 0.000 1.024 334 E CA -0.123 56.296 56.400 0.032 0.000 0.903 334 E CB 0.706 30.424 29.700 0.030 0.000 0.963 334 E HN 0.333 nan 8.360 nan 0.000 0.432 335 I N 2.856 123.451 120.570 0.043 0.000 2.337 335 I HA 0.093 4.265 4.170 0.002 0.000 0.291 335 I C 0.802 176.950 176.117 0.051 0.000 1.046 335 I CA 0.257 61.589 61.300 0.053 0.000 1.324 335 I CB 0.392 38.444 38.000 0.088 0.000 1.409 335 I HN 0.185 nan 8.210 nan 0.000 0.494 336 R N 6.335 126.859 120.500 0.040 0.000 2.310 336 R HA 0.700 5.041 4.340 0.002 0.000 0.324 336 R C -1.169 175.156 176.300 0.040 0.000 0.955 336 R CA -0.460 55.662 56.100 0.036 0.000 0.830 336 R CB 0.932 31.247 30.300 0.024 0.000 1.154 336 R HN 0.457 nan 8.270 nan 0.000 0.458 340 N N 4.050 122.764 118.700 0.023 0.000 2.419 340 N HA 0.253 4.995 4.740 0.002 0.000 0.277 340 N C -0.422 175.104 175.510 0.026 0.000 1.006 340 N CA -0.111 52.952 53.050 0.022 0.000 0.923 340 N CB 2.061 40.558 38.487 0.018 0.000 1.140 340 N HN 0.303 nan 8.380 nan 0.000 0.488 341 E N 2.237 122.455 120.200 0.030 0.000 2.415 341 E HA -0.040 4.312 4.350 0.002 0.000 0.260 341 E C -0.520 176.100 176.600 0.033 0.000 1.016 341 E CA 0.030 56.451 56.400 0.036 0.000 0.924 341 E CB 0.386 30.111 29.700 0.042 0.000 0.961 341 E HN 0.155 nan 8.360 nan 0.000 0.459 342 K N 3.031 123.450 120.400 0.032 0.000 2.156 342 K HA 0.210 4.532 4.320 0.002 0.000 0.271 342 K C 0.062 176.709 176.600 0.078 0.000 0.995 342 K CA -0.618 55.692 56.287 0.038 0.000 0.890 342 K CB 1.212 33.724 32.500 0.020 0.000 1.073 342 K HN 0.718 nan 8.250 nan 0.000 0.454 343 C N 1.772 121.123 119.300 0.085 0.000 4.235 343 C HA -0.124 4.337 4.460 0.002 0.000 0.301 343 C C 1.889 176.983 174.990 0.173 0.000 1.409 343 C CA 0.519 59.615 59.018 0.130 0.000 2.024 343 C CB -2.490 25.414 27.740 0.273 0.000 1.286 343 C HN 1.066 nan 8.230 nan 0.000 0.746 344 G N 0.654 109.514 108.800 0.101 0.000 2.421 344 G HA2 0.049 4.010 3.960 0.002 0.000 0.216 344 G HA3 0.049 4.010 3.960 0.002 0.000 0.216 344 G C 1.562 176.507 174.900 0.074 0.000 1.171 344 G CA 1.902 47.063 45.100 0.100 0.000 0.775 344 G HN 1.008 nan 8.290 nan 0.000 0.543 345 K N 0.707 121.118 120.400 0.018 0.000 2.057 345 K HA 0.007 4.328 4.320 0.002 0.000 0.206 345 K C 2.222 178.774 176.600 -0.080 0.000 1.050 345 K CA 1.948 58.223 56.287 -0.020 0.000 0.935 345 K CB -0.689 31.792 32.500 -0.033 0.000 0.715 345 K HN 0.460 nan 8.250 nan 0.000 0.439 346 E N -0.931 119.170 120.200 -0.166 0.000 2.153 346 E HA -0.018 4.333 4.350 0.002 0.000 0.194 346 E C 0.749 177.009 176.600 -0.566 0.000 0.988 346 E CA 1.326 57.471 56.400 -0.425 0.000 0.811 346 E CB -0.089 29.239 29.700 -0.620 0.000 0.746 346 E HN 0.663 nan 8.360 nan 0.000 0.466 347 F N -0.452 119.494 119.950 -0.007 0.000 2.735 347 F HA 0.210 4.738 4.527 0.002 0.000 0.304 347 F C 1.428 177.270 175.800 0.071 0.000 1.119 347 F CA -0.287 57.728 58.000 0.024 0.000 1.280 347 F CB 0.284 39.261 39.000 -0.038 0.000 0.994 347 F HN -0.111 nan 8.300 nan 0.000 0.520 348 S N 0.026 115.813 115.700 0.144 0.000 2.383 348 S HA -0.291 4.180 4.470 0.002 0.000 0.229 348 S C 1.835 176.511 174.600 0.126 0.000 1.030 348 S CA 1.770 60.040 58.200 0.117 0.000 1.002 348 S CB -0.525 62.705 63.200 0.051 0.000 0.829 348 S HN 0.727 nan 8.310 nan 0.000 0.467 349 E N 0.221 120.490 120.200 0.115 0.000 2.435 349 E HA 0.100 4.451 4.350 0.002 0.000 0.195 349 E C 0.678 177.339 176.600 0.102 0.000 1.029 349 E CA -0.354 56.085 56.400 0.064 0.000 0.865 349 E CB -0.225 29.473 29.700 -0.003 0.000 0.833 349 E HN 0.449 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.996 119.950 0.077 0.000 2.286 350 F HA 0.000 4.528 4.527 0.002 0.000 0.279 350 F CA 0.000 58.047 58.000 0.078 0.000 1.383 350 F CB 0.000 39.068 39.000 0.114 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574