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 2wkj_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALXQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQER 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.330 175.328 0.004 0.000 0.993 -1 H CA 0.000 56.048 56.048 0.000 0.000 1.023 -1 H CB 0.000 29.763 29.762 0.002 0.000 1.292 0 H N 0.005 119.153 119.070 0.130 0.000 2.421 0 H HA -0.092 4.457 4.556 -0.012 0.000 0.298 0 H C 1.825 177.187 175.328 0.056 0.000 1.087 0 H CA 2.173 58.265 56.048 0.074 0.000 1.330 0 H CB -1.489 28.302 29.762 0.048 0.000 1.388 0 H HN 0.751 nan 8.280 nan 0.000 0.526 1 H N -1.017 118.088 119.070 0.058 0.000 2.547 1 H HA 0.644 5.193 4.556 -0.012 0.000 0.266 1 H C 2.321 177.681 175.328 0.052 0.000 0.988 1 H CA 1.025 57.101 56.048 0.047 0.000 1.147 1 H CB -0.239 29.547 29.762 0.040 0.000 1.365 1 H HN 0.995 nan 8.280 nan 0.000 0.589 2 A N -0.446 122.411 122.820 0.060 0.000 2.470 2 A HA 0.197 4.510 4.320 -0.012 0.000 0.251 2 A C 2.149 179.756 177.584 0.039 0.000 1.245 2 A CA 0.806 52.877 52.037 0.056 0.000 0.932 2 A CB -0.606 18.433 19.000 0.064 0.000 1.037 2 A HN 0.449 nan 8.150 nan 0.000 0.522 3 T N 2.601 117.175 114.554 0.032 0.000 2.680 3 T HA -0.254 4.089 4.350 -0.012 0.000 0.268 3 T C 1.826 176.541 174.700 0.025 0.000 1.033 3 T CA 2.011 64.122 62.100 0.019 0.000 1.152 3 T CB -0.509 68.372 68.868 0.022 0.000 0.859 3 T HN 0.867 nan 8.240 nan 0.000 0.452 4 N N 1.786 120.510 118.700 0.039 0.000 2.585 4 N HA -0.062 4.671 4.740 -0.012 0.000 0.188 4 N C 1.361 176.913 175.510 0.070 0.000 1.102 4 N CA 0.690 53.769 53.050 0.048 0.000 0.920 4 N CB -0.824 37.690 38.487 0.046 0.000 0.963 4 N HN 0.419 nan 8.380 nan 0.000 0.447 5 L N -0.719 120.552 121.223 0.080 0.000 2.558 5 L HA 0.152 4.485 4.340 -0.012 0.000 0.225 5 L C 1.346 178.307 176.870 0.151 0.000 1.128 5 L CA -0.298 54.628 54.840 0.142 0.000 0.868 5 L CB -0.165 41.998 42.059 0.173 0.000 1.006 5 L HN 0.115 nan 8.230 nan 0.000 0.454 6 R N 0.942 121.473 120.500 0.052 0.000 2.590 6 R HA 0.396 4.729 4.340 -0.012 0.000 0.274 6 R C 0.135 176.506 176.300 0.118 0.000 1.061 6 R CA 0.948 57.056 56.100 0.013 0.000 1.081 6 R CB 0.489 30.777 30.300 -0.020 0.000 0.984 6 R HN 0.164 nan 8.270 nan 0.000 0.448 7 G N 1.046 109.950 108.800 0.172 0.000 2.340 7 G HA2 0.035 3.988 3.960 -0.012 0.000 0.282 7 G HA3 0.035 3.988 3.960 -0.012 0.000 0.282 7 G C -1.773 173.303 174.900 0.294 0.000 1.312 7 G CA -0.571 44.651 45.100 0.203 0.000 0.942 7 G HN 0.512 nan 8.290 nan 0.000 0.495 8 V N 1.884 121.929 119.914 0.217 0.000 2.313 8 V HA 0.630 4.743 4.120 -0.012 0.000 0.278 8 V C 0.273 176.479 176.094 0.187 0.000 1.017 8 V CA -0.213 62.206 62.300 0.198 0.000 0.823 8 V CB 0.897 32.732 31.823 0.020 0.000 1.010 8 V HN 0.624 nan 8.190 nan 0.000 0.443 9 M N 4.028 123.767 119.600 0.231 0.000 2.321 9 M HA 0.696 5.169 4.480 -0.012 0.000 0.315 9 M C -0.027 176.332 176.300 0.099 0.000 1.052 9 M CA -0.559 54.814 55.300 0.122 0.000 0.936 9 M CB 2.073 34.677 32.600 0.007 0.000 1.639 9 M HN 0.532 nan 8.290 nan 0.000 0.433 10 A N 2.454 125.339 122.820 0.109 0.000 2.440 10 A HA 0.637 4.949 4.320 -0.012 0.000 0.251 10 A C 0.419 177.934 177.584 -0.115 0.000 1.089 10 A CA -0.448 51.577 52.037 -0.020 0.000 0.779 10 A CB 0.214 19.251 19.000 0.062 0.000 1.022 10 A HN 0.956 nan 8.150 nan 0.000 0.492 11 A N 2.949 125.614 122.820 -0.258 0.000 2.539 11 A HA 0.469 4.782 4.320 -0.012 0.000 0.306 11 A C 0.071 177.574 177.584 -0.134 0.000 1.392 11 A CA -0.350 51.585 52.037 -0.169 0.000 1.060 11 A CB -0.598 18.230 19.000 -0.286 0.000 1.134 11 A HN 1.090 nan 8.150 nan 0.000 0.542 12 L N 3.361 124.539 121.223 -0.075 0.000 2.499 12 L HA 0.233 4.566 4.340 -0.012 0.000 0.273 12 L C 0.038 176.815 176.870 -0.155 0.000 1.195 12 L CA 0.392 55.181 54.840 -0.085 0.000 0.882 12 L CB 0.192 42.221 42.059 -0.050 0.000 1.133 12 L HN 0.609 nan 8.230 nan 0.000 0.483 13 L N 4.152 125.277 121.223 -0.163 0.000 2.436 13 L HA 0.275 4.608 4.340 -0.012 0.000 0.265 13 L C 0.451 177.175 176.870 -0.244 0.000 1.168 13 L CA -0.088 54.615 54.840 -0.229 0.000 0.815 13 L CB 0.551 42.501 42.059 -0.182 0.000 1.109 13 L HN 0.599 nan 8.230 nan 0.000 0.462 14 T N 2.974 117.325 114.554 -0.339 0.000 2.781 14 T HA 0.322 4.665 4.350 -0.012 0.000 0.305 14 T C -2.405 171.845 174.700 -0.751 0.000 1.001 14 T CA -1.236 60.576 62.100 -0.480 0.000 0.950 14 T CB 1.065 69.629 68.868 -0.507 0.000 0.955 14 T HN 0.261 nan 8.240 nan 0.000 0.471 15 P HA 0.368 nan 4.420 nan 0.000 0.271 15 P C -0.853 176.098 177.300 -0.582 0.000 1.216 15 P CA -0.223 62.615 63.100 -0.436 0.000 0.771 15 P CB 0.391 31.960 31.700 -0.219 0.000 0.864 16 F N 0.880 120.809 119.950 -0.035 0.000 2.631 16 F HA 0.426 4.945 4.527 -0.013 0.000 0.328 16 F C 0.707 176.491 175.800 -0.027 0.000 1.067 16 F CA -0.588 57.398 58.000 -0.024 0.000 0.969 16 F CB 0.894 39.886 39.000 -0.013 0.000 1.332 16 F HN 0.263 nan 8.300 nan 0.000 0.490 17 D N -0.911 119.608 120.400 0.198 0.000 2.569 17 D HA 0.196 4.829 4.640 -0.012 0.000 0.266 17 D C 0.484 176.825 176.300 0.068 0.000 1.164 17 D CA -0.466 53.589 54.000 0.092 0.000 1.071 17 D CB 0.433 41.268 40.800 0.059 0.000 1.183 17 D HN 0.331 nan 8.370 nan 0.000 0.613 18 Q N -1.123 118.696 119.800 0.032 0.000 2.291 18 Q HA -0.090 4.243 4.340 -0.012 0.000 0.206 18 Q C 1.150 177.157 176.000 0.012 0.000 0.976 18 Q CA 1.053 56.865 55.803 0.015 0.000 0.875 18 Q CB -0.012 28.729 28.738 0.005 0.000 0.927 18 Q HN 0.522 nan 8.270 nan 0.000 0.450 19 Q N -0.125 119.685 119.800 0.017 0.000 2.403 19 Q HA 0.038 4.371 4.340 -0.012 0.000 0.203 19 Q C 0.241 176.238 176.000 -0.005 0.000 0.932 19 Q CA 0.111 55.918 55.803 0.007 0.000 0.945 19 Q CB 0.397 29.143 28.738 0.013 0.000 1.045 19 Q HN 0.393 nan 8.270 nan 0.000 0.511 20 Q N -1.686 118.109 119.800 -0.007 0.000 2.385 20 Q HA -0.174 4.158 4.340 -0.012 0.000 0.215 20 Q C -0.133 175.851 176.000 -0.028 0.000 0.671 20 Q CA 0.599 56.352 55.803 -0.083 0.000 1.335 20 Q CB -1.906 26.743 28.738 -0.148 0.000 1.425 20 Q HN 0.419 nan 8.270 nan 0.000 0.781 21 A N 0.679 123.543 122.820 0.073 0.000 2.332 21 A HA 0.545 4.857 4.320 -0.012 0.000 0.258 21 A C 0.448 178.188 177.584 0.260 0.000 1.087 21 A CA -0.425 51.685 52.037 0.123 0.000 0.802 21 A CB 0.373 19.416 19.000 0.072 0.000 1.042 21 A HN 0.275 nan 8.150 nan 0.000 0.489 22 L N 1.175 122.542 121.223 0.240 0.000 2.525 22 L HA 0.026 4.359 4.340 -0.012 0.000 0.278 22 L C 0.156 177.066 176.870 0.068 0.000 1.218 22 L CA 0.172 55.108 54.840 0.161 0.000 0.878 22 L CB 0.186 42.289 42.059 0.074 0.000 1.127 22 L HN 0.695 nan 8.230 nan 0.000 0.492 23 D N 3.064 123.463 120.400 -0.002 0.000 2.473 23 D HA 0.138 4.771 4.640 -0.012 0.000 0.226 23 D C 0.664 176.935 176.300 -0.048 0.000 1.089 23 D CA -0.354 53.636 54.000 -0.017 0.000 0.883 23 D CB 0.949 41.736 40.800 -0.021 0.000 1.029 23 D HN 0.369 nan 8.370 nan 0.000 0.517 24 K N 1.820 122.201 120.400 -0.031 0.000 2.103 24 K HA -0.035 4.278 4.320 -0.012 0.000 0.204 24 K C 1.847 178.424 176.600 -0.037 0.000 1.052 24 K CA 1.004 57.267 56.287 -0.039 0.000 0.945 24 K CB 0.175 32.658 32.500 -0.028 0.000 0.722 24 K HN 0.392 nan 8.250 nan 0.000 0.443 25 A N 1.121 123.925 122.820 -0.027 0.000 1.902 25 A HA -0.157 4.156 4.320 -0.012 0.000 0.217 25 A C 2.194 179.761 177.584 -0.029 0.000 1.181 25 A CA 1.860 53.883 52.037 -0.023 0.000 0.623 25 A CB -0.510 18.481 19.000 -0.015 0.000 0.818 25 A HN 0.159 nan 8.150 nan 0.000 0.443 26 S N -0.653 115.025 115.700 -0.038 0.000 2.406 26 S HA -0.085 4.378 4.470 -0.012 0.000 0.228 26 S C 1.819 176.384 174.600 -0.059 0.000 1.020 26 S CA 1.157 59.328 58.200 -0.048 0.000 0.965 26 S CB -0.374 62.793 63.200 -0.055 0.000 0.798 26 S HN 0.495 nan 8.310 nan 0.000 0.488 27 L N 2.510 123.690 121.223 -0.071 0.000 1.989 27 L HA -0.105 4.228 4.340 -0.012 0.000 0.211 27 L C 2.207 179.052 176.870 -0.042 0.000 1.071 27 L CA 1.782 56.578 54.840 -0.074 0.000 0.749 27 L CB -0.491 41.515 42.059 -0.088 0.000 0.890 27 L HN 0.136 nan 8.230 nan 0.000 0.431 28 R N -0.786 119.694 120.500 -0.033 0.000 2.091 28 R HA -0.151 4.182 4.340 -0.012 0.000 0.238 28 R C 2.379 178.679 176.300 0.001 0.000 1.136 28 R CA 1.730 57.819 56.100 -0.018 0.000 0.959 28 R CB -0.498 29.790 30.300 -0.019 0.000 0.856 28 R HN 0.409 nan 8.270 nan 0.000 0.437 29 R N 0.432 120.931 120.500 -0.002 0.000 2.096 29 R HA -0.128 4.205 4.340 -0.012 0.000 0.235 29 R C 2.302 178.635 176.300 0.054 0.000 1.127 29 R CA 1.097 57.207 56.100 0.017 0.000 0.968 29 R CB -0.403 29.889 30.300 -0.013 0.000 0.861 29 R HN 0.118 nan 8.270 nan 0.000 0.440 30 L N 0.623 121.862 121.223 0.027 0.000 2.093 30 L HA -0.106 4.227 4.340 -0.012 0.000 0.208 30 L C 2.019 178.956 176.870 0.112 0.000 1.085 30 L CA 1.421 56.303 54.840 0.069 0.000 0.755 30 L CB -0.214 41.847 42.059 0.004 0.000 0.904 30 L HN -0.110 nan 8.230 nan 0.000 0.435 31 V N -0.385 119.562 119.914 0.055 0.000 2.287 31 V HA -0.294 3.818 4.120 -0.012 0.000 0.248 31 V C 2.669 178.801 176.094 0.063 0.000 1.053 31 V CA 1.780 64.106 62.300 0.043 0.000 1.027 31 V CB -0.730 31.097 31.823 0.007 0.000 0.646 31 V HN 0.503 nan 8.190 nan 0.000 0.447 32 Q N -1.076 118.766 119.800 0.071 0.000 2.119 32 Q HA -0.167 4.166 4.340 -0.012 0.000 0.201 32 Q C 2.080 178.150 176.000 0.116 0.000 0.972 32 Q CA 1.647 57.493 55.803 0.071 0.000 0.847 32 Q CB -0.609 28.165 28.738 0.061 0.000 0.903 32 Q HN 0.661 nan 8.270 nan 0.000 0.433 33 F N 2.303 122.262 119.950 0.015 0.000 2.134 33 F HA -0.172 4.347 4.527 -0.013 0.000 0.299 33 F C 1.866 177.700 175.800 0.056 0.000 1.097 33 F CA 1.191 59.211 58.000 0.034 0.000 1.264 33 F CB -0.196 38.828 39.000 0.039 0.000 1.001 33 F HN 0.097 nan 8.300 nan 0.000 0.479 34 N N 0.778 119.528 118.700 0.084 0.000 2.120 34 N HA -0.176 4.557 4.740 -0.012 0.000 0.188 34 N C 2.118 177.609 175.510 -0.031 0.000 1.024 34 N CA 1.837 54.893 53.050 0.011 0.000 0.852 34 N CB -0.350 38.181 38.487 0.074 0.000 1.003 34 N HN 0.352 nan 8.380 nan 0.000 0.424 35 I N 1.726 122.289 120.570 -0.010 0.000 2.163 35 I HA -0.302 3.861 4.170 -0.012 0.000 0.243 35 I C 2.170 178.259 176.117 -0.046 0.000 1.085 35 I CA 1.305 62.595 61.300 -0.018 0.000 1.347 35 I CB -0.266 37.729 38.000 -0.008 0.000 1.044 35 I HN 0.143 nan 8.210 nan 0.000 0.408 36 Q N 0.235 119.988 119.800 -0.078 0.000 2.291 36 Q HA -0.245 4.088 4.340 -0.012 0.000 0.206 36 Q C 2.060 177.971 176.000 -0.148 0.000 0.976 36 Q CA 1.111 56.848 55.803 -0.111 0.000 0.875 36 Q CB -0.141 28.525 28.738 -0.121 0.000 0.927 36 Q HN 0.602 nan 8.270 nan 0.000 0.450 37 Q N -0.664 119.034 119.800 -0.170 0.000 2.364 37 Q HA -0.020 4.313 4.340 -0.012 0.000 0.207 37 Q C 0.984 176.990 176.000 0.010 0.000 0.970 37 Q CA 0.671 56.431 55.803 -0.070 0.000 0.888 37 Q CB 0.214 28.952 28.738 0.000 0.000 0.951 37 Q HN 0.525 nan 8.270 nan 0.000 0.469 38 G N 1.198 109.991 108.800 -0.013 0.000 2.132 38 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.228 38 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.228 38 G C -0.038 174.879 174.900 0.027 0.000 1.000 38 G CA -0.184 44.923 45.100 0.010 0.000 0.693 38 G HN 0.285 nan 8.290 nan 0.000 0.515 39 I N 0.834 121.420 120.570 0.026 0.000 2.813 39 I HA 0.238 4.401 4.170 -0.012 0.000 0.287 39 I C 1.292 177.435 176.117 0.043 0.000 1.196 39 I CA 0.056 61.379 61.300 0.039 0.000 1.421 39 I CB 0.643 38.673 38.000 0.051 0.000 1.365 39 I HN 0.141 nan 8.210 nan 0.000 0.591 40 D N 4.564 125.000 120.400 0.059 0.000 2.234 40 D HA 0.151 4.783 4.640 -0.012 0.000 0.205 40 D C 0.576 176.914 176.300 0.064 0.000 0.962 40 D CA 1.089 55.129 54.000 0.066 0.000 0.855 40 D CB 0.194 41.050 40.800 0.092 0.000 0.951 40 D HN 0.678 nan 8.370 nan 0.000 0.500 41 G N -0.868 107.973 108.800 0.067 0.000 2.441 41 G HA2 0.499 4.452 3.960 -0.012 0.000 0.294 41 G HA3 0.499 4.452 3.960 -0.012 0.000 0.294 41 G C -1.962 172.974 174.900 0.060 0.000 1.393 41 G CA -0.814 44.321 45.100 0.059 0.000 0.796 41 G HN 0.027 nan 8.290 nan 0.000 0.494 42 L N 0.045 121.303 121.223 0.059 0.000 2.386 42 L HA 0.513 4.846 4.340 -0.012 0.000 0.271 42 L C -1.411 175.529 176.870 0.116 0.000 0.993 42 L CA -0.961 53.920 54.840 0.068 0.000 0.819 42 L CB 2.585 44.672 42.059 0.047 0.000 1.294 42 L HN 0.641 nan 8.230 nan 0.000 0.414 43 Y N 3.214 123.472 120.300 -0.069 0.000 2.369 43 Y HA 0.562 5.104 4.550 -0.013 0.000 0.337 43 Y C -0.711 175.145 175.900 -0.074 0.000 0.961 43 Y CA -0.578 57.467 58.100 -0.093 0.000 1.186 43 Y CB 1.226 39.548 38.460 -0.230 0.000 1.139 43 Y HN 0.215 nan 8.280 nan 0.000 0.494 44 V N 5.404 125.208 119.914 -0.183 0.000 2.435 44 V HA 0.530 4.643 4.120 -0.012 0.000 0.290 44 V C 0.658 176.632 176.094 -0.200 0.000 1.030 44 V CA -0.270 61.964 62.300 -0.109 0.000 0.881 44 V CB 1.184 33.035 31.823 0.046 0.000 0.983 44 V HN 1.024 nan 8.190 nan 0.000 0.445 45 G N 3.437 112.148 108.800 -0.148 0.000 2.221 45 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.265 45 G HA3 -0.145 3.808 3.960 -0.012 0.000 0.265 45 G C 0.513 175.358 174.900 -0.092 0.000 1.041 45 G CA 0.248 45.269 45.100 -0.132 0.000 0.807 45 G HN 1.320 nan 8.290 nan 0.000 0.502 46 G N -0.686 108.019 108.800 -0.158 0.000 2.494 46 G HA2 0.539 4.492 3.960 -0.012 0.000 0.270 46 G HA3 0.539 4.492 3.960 -0.012 0.000 0.270 46 G C 1.346 176.108 174.900 -0.230 0.000 1.423 46 G CA 0.867 45.840 45.100 -0.212 0.000 1.055 46 G HN 0.615 nan 8.290 nan 0.000 0.536 47 S N -0.728 114.937 115.700 -0.058 0.000 2.359 47 S HA -0.174 4.289 4.470 -0.012 0.000 0.223 47 S C 2.562 177.060 174.600 -0.171 0.000 1.039 47 S CA 2.094 60.354 58.200 0.100 0.000 1.042 47 S CB -0.597 62.804 63.200 0.336 0.000 0.915 47 S HN 0.620 nan 8.310 nan 0.000 0.439 48 T N 1.251 115.597 114.554 -0.346 0.000 2.833 48 T HA -0.041 4.302 4.350 -0.012 0.000 0.269 48 T C 1.787 176.016 174.700 -0.785 0.000 1.054 48 T CA 1.234 62.786 62.100 -0.914 0.000 1.135 48 T CB -0.555 68.028 68.868 -0.475 0.000 0.869 48 T HN 0.550 nan 8.240 nan 0.000 0.466 49 G N 0.413 108.963 108.800 -0.417 0.000 2.956 49 G HA2 0.080 4.033 3.960 -0.012 0.000 0.207 49 G HA3 0.080 4.033 3.960 -0.012 0.000 0.207 49 G C 0.221 174.988 174.900 -0.223 0.000 1.162 49 G CA -0.056 44.862 45.100 -0.303 0.000 0.796 49 G HN 0.597 nan 8.290 nan 0.000 0.527 50 E N -1.659 118.409 120.200 -0.219 0.000 2.637 50 E HA -0.302 4.041 4.350 -0.012 0.000 0.265 50 E C 1.764 178.347 176.600 -0.029 0.000 1.073 50 E CA 0.050 56.459 56.400 0.015 0.000 0.778 50 E CB -1.461 28.369 29.700 0.215 0.000 1.362 50 E HN 0.513 nan 8.360 nan 0.000 0.413 51 A N -0.054 122.591 122.820 -0.292 0.000 1.927 51 A HA -0.198 4.115 4.320 -0.012 0.000 0.220 51 A C 1.452 178.868 177.584 -0.281 0.000 1.185 51 A CA 1.919 53.704 52.037 -0.421 0.000 0.639 51 A CB -0.462 18.058 19.000 -0.801 0.000 0.820 51 A HN 0.325 nan 8.150 nan 0.000 0.451 52 F N -0.808 119.273 119.950 0.217 0.000 2.773 52 F HA 0.187 4.711 4.527 -0.006 0.000 0.304 52 F C 1.449 177.350 175.800 0.168 0.000 1.129 52 F CA 0.431 58.566 58.000 0.225 0.000 1.378 52 F CB 0.012 39.172 39.000 0.267 0.000 1.095 52 F HN 0.132 nan 8.300 nan 0.000 0.565 53 V N -3.002 117.049 119.914 0.229 0.000 3.176 53 V HA 0.356 4.469 4.120 -0.012 0.000 0.332 53 V C 0.034 176.185 176.094 0.095 0.000 1.414 53 V CA -0.252 62.138 62.300 0.151 0.000 1.133 53 V CB -0.715 31.191 31.823 0.138 0.000 1.088 53 V HN 0.142 nan 8.190 nan 0.000 0.473 54 Q N 1.257 121.124 119.800 0.111 0.000 2.348 54 Q HA 0.658 4.991 4.340 -0.012 0.000 0.271 54 Q C 0.095 176.142 176.000 0.079 0.000 1.067 54 Q CA -0.290 55.571 55.803 0.096 0.000 0.839 54 Q CB 2.440 31.244 28.738 0.111 0.000 1.354 54 Q HN 0.635 nan 8.270 nan 0.000 0.447 55 S N 0.486 116.223 115.700 0.063 0.000 2.645 55 S HA 0.256 4.719 4.470 -0.012 0.000 0.266 55 S C 1.188 175.814 174.600 0.043 0.000 1.258 55 S CA -0.618 57.612 58.200 0.050 0.000 0.990 55 S CB 0.413 63.636 63.200 0.039 0.000 0.967 55 S HN 0.670 nan 8.310 nan 0.000 0.556 56 L N 1.089 122.331 121.223 0.033 0.000 2.042 56 L HA -0.117 4.216 4.340 -0.012 0.000 0.210 56 L C 3.100 179.983 176.870 0.022 0.000 1.076 56 L CA 1.739 56.590 54.840 0.018 0.000 0.749 56 L CB -1.127 40.936 42.059 0.007 0.000 0.893 56 L HN 0.935 nan 8.230 nan 0.000 0.432 57 S N -0.017 115.699 115.700 0.027 0.000 2.359 57 S HA -0.230 4.233 4.470 -0.012 0.000 0.224 57 S C 1.814 176.437 174.600 0.038 0.000 1.035 57 S CA 1.739 59.959 58.200 0.033 0.000 1.018 57 S CB -0.135 63.083 63.200 0.029 0.000 0.876 57 S HN 0.473 nan 8.310 nan 0.000 0.448 58 E N 0.490 120.716 120.200 0.042 0.000 2.051 58 E HA -0.145 4.198 4.350 -0.012 0.000 0.192 58 E C 2.532 179.154 176.600 0.036 0.000 0.991 58 E CA 1.260 57.691 56.400 0.051 0.000 0.799 58 E CB -0.175 29.573 29.700 0.081 0.000 0.748 58 E HN 0.501 nan 8.360 nan 0.000 0.449 59 R N 0.867 121.383 120.500 0.027 0.000 2.081 59 R HA -0.154 4.178 4.340 -0.012 0.000 0.235 59 R C 2.255 178.560 176.300 0.009 0.000 1.131 59 R CA 1.435 57.534 56.100 -0.001 0.000 0.960 59 R CB -0.179 30.107 30.300 -0.022 0.000 0.856 59 R HN 0.239 nan 8.270 nan 0.000 0.436 60 E N 0.556 120.781 120.200 0.043 0.000 2.110 60 E HA -0.223 4.119 4.350 -0.012 0.000 0.193 60 E C 2.123 178.776 176.600 0.088 0.000 0.988 60 E CA 1.094 57.572 56.400 0.130 0.000 0.804 60 E CB 0.025 29.816 29.700 0.151 0.000 0.745 60 E HN 0.403 nan 8.360 nan 0.000 0.458 61 Q N 0.197 120.015 119.800 0.030 0.000 2.084 61 Q HA -0.146 4.187 4.340 -0.012 0.000 0.202 61 Q C 2.360 178.329 176.000 -0.053 0.000 0.978 61 Q CA 1.297 57.087 55.803 -0.022 0.000 0.844 61 Q CB 0.011 28.747 28.738 -0.004 0.000 0.898 61 Q HN 0.153 nan 8.270 nan 0.000 0.426 62 V N 1.109 121.005 119.914 -0.029 0.000 2.295 62 V HA -0.264 3.848 4.120 -0.012 0.000 0.246 62 V C 2.203 178.293 176.094 -0.007 0.000 1.049 62 V CA 1.554 63.832 62.300 -0.037 0.000 1.024 62 V CB -0.533 31.261 31.823 -0.048 0.000 0.648 62 V HN 0.352 nan 8.190 nan 0.000 0.447 63 L N -0.138 121.101 121.223 0.027 0.000 2.042 63 L HA -0.245 4.088 4.340 -0.012 0.000 0.210 63 L C 2.615 179.548 176.870 0.105 0.000 1.076 63 L CA 2.189 57.124 54.840 0.158 0.000 0.749 63 L CB -0.598 41.526 42.059 0.109 0.000 0.893 63 L HN 0.458 nan 8.230 nan 0.000 0.432 64 E N 0.792 120.797 120.200 -0.323 0.000 2.051 64 E HA -0.234 4.109 4.350 -0.012 0.000 0.192 64 E C 2.312 178.737 176.600 -0.291 0.000 0.991 64 E CA 1.314 57.279 56.400 -0.724 0.000 0.799 64 E CB -0.047 29.124 29.700 -0.881 0.000 0.748 64 E HN 0.445 nan 8.360 nan 0.000 0.449 65 I N 0.484 120.952 120.570 -0.171 0.000 2.226 65 I HA -0.256 3.906 4.170 -0.012 0.000 0.245 65 I C 2.384 178.456 176.117 -0.075 0.000 1.100 65 I CA 0.702 61.939 61.300 -0.105 0.000 1.374 65 I CB -0.119 37.834 38.000 -0.078 0.000 1.057 65 I HN 0.076 nan 8.210 nan 0.000 0.413 66 V N 1.032 120.925 119.914 -0.035 0.000 2.343 66 V HA -0.309 3.803 4.120 -0.012 0.000 0.247 66 V C 2.698 178.727 176.094 -0.109 0.000 1.051 66 V CA 1.994 64.277 62.300 -0.030 0.000 1.036 66 V CB -1.087 30.768 31.823 0.052 0.000 0.654 66 V HN 0.508 nan 8.190 nan 0.000 0.451 67 A N -0.440 122.295 122.820 -0.142 0.000 1.933 67 A HA -0.243 4.070 4.320 -0.012 0.000 0.218 67 A C 2.176 179.673 177.584 -0.144 0.000 1.175 67 A CA 1.837 53.728 52.037 -0.242 0.000 0.628 67 A CB -0.465 18.424 19.000 -0.185 0.000 0.814 67 A HN 0.618 nan 8.150 nan 0.000 0.444 68 E N -0.434 119.700 120.200 -0.111 0.000 2.085 68 E HA -0.184 4.159 4.350 -0.012 0.000 0.194 68 E C 1.907 178.465 176.600 -0.069 0.000 0.994 68 E CA 1.262 57.613 56.400 -0.082 0.000 0.801 68 E CB -0.063 29.590 29.700 -0.078 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 E N -0.655 119.503 120.200 -0.070 0.000 2.158 69 E HA -0.037 4.306 4.350 -0.012 0.000 0.191 69 E C 1.262 177.829 176.600 -0.055 0.000 0.982 69 E CA 0.904 57.273 56.400 -0.052 0.000 0.823 69 E CB 0.475 30.151 29.700 -0.041 0.000 0.766 69 E HN 0.224 nan 8.360 nan 0.000 0.468 70 A N 0.480 123.250 122.820 -0.083 0.000 2.548 70 A HA 0.094 4.407 4.320 -0.012 0.000 0.236 70 A C 0.915 178.435 177.584 -0.107 0.000 1.246 70 A CA -0.344 51.642 52.037 -0.084 0.000 0.993 70 A CB 0.248 19.198 19.000 -0.083 0.000 1.209 70 A HN -0.008 nan 8.150 nan 0.000 0.570 71 K N 0.525 120.844 120.400 -0.136 0.000 2.484 71 K HA 0.312 4.625 4.320 -0.012 0.000 0.280 71 K C 1.210 177.761 176.600 -0.081 0.000 1.013 71 K CA 1.183 57.386 56.287 -0.140 0.000 1.029 71 K CB -0.075 32.339 32.500 -0.143 0.000 0.902 71 K HN 0.934 nan 8.250 nan 0.000 0.481 72 G N 3.688 112.447 108.800 -0.068 0.000 2.225 72 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.254 72 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.254 72 G C 0.785 175.667 174.900 -0.030 0.000 0.988 72 G CA 0.640 45.717 45.100 -0.039 0.000 0.625 72 G HN 0.699 nan 8.290 nan 0.000 0.527 73 K N -0.181 120.197 120.400 -0.037 0.000 2.244 73 K HA 0.478 4.791 4.320 -0.012 0.000 0.200 73 K C 1.253 177.842 176.600 -0.017 0.000 1.052 73 K CA 1.226 57.498 56.287 -0.025 0.000 0.980 73 K CB 0.338 32.821 32.500 -0.027 0.000 0.838 73 K HN 0.743 nan 8.250 nan 0.000 0.481 74 I N -2.526 118.030 120.570 -0.024 0.000 3.191 74 I HA 0.414 4.577 4.170 -0.012 0.000 0.313 74 I C -1.144 174.964 176.117 -0.014 0.000 1.193 74 I CA -1.477 59.818 61.300 -0.009 0.000 0.968 74 I CB 1.613 39.612 38.000 -0.002 0.000 1.262 74 I HN -0.349 nan 8.210 nan 0.000 0.456 75 K N 2.702 123.111 120.400 0.016 0.000 2.295 75 K HA 0.544 4.857 4.320 -0.012 0.000 0.270 75 K C -0.952 175.658 176.600 0.016 0.000 1.011 75 K CA -0.190 56.113 56.287 0.027 0.000 0.953 75 K CB 1.062 33.606 32.500 0.073 0.000 0.956 75 K HN 0.557 nan 8.250 nan 0.000 0.477 76 L N 4.248 125.474 121.223 0.004 0.000 2.376 76 L HA 0.486 4.819 4.340 -0.012 0.000 0.275 76 L C -0.353 176.673 176.870 0.260 0.000 0.987 76 L CA -0.576 54.270 54.840 0.010 0.000 0.828 76 L CB 1.226 43.035 42.059 -0.417 0.000 1.249 76 L HN 0.406 nan 8.230 nan 0.000 0.409 77 I N 2.912 123.654 120.570 0.287 0.000 2.378 77 I HA 0.491 4.653 4.170 -0.012 0.000 0.291 77 I C 0.267 176.410 176.117 0.044 0.000 0.992 77 I CA -0.508 60.920 61.300 0.213 0.000 1.154 77 I CB 2.050 40.153 38.000 0.171 0.000 1.315 77 I HN 0.602 nan 8.210 nan 0.000 0.448 78 A N 4.731 127.461 122.820 -0.150 0.000 2.269 78 A HA 0.297 4.609 4.320 -0.012 0.000 0.302 78 A C -0.468 176.861 177.584 -0.425 0.000 1.266 78 A CA -0.276 51.445 52.037 -0.526 0.000 0.894 78 A CB -0.257 18.188 19.000 -0.926 0.000 1.147 78 A HN 0.778 nan 8.150 nan 0.000 0.537 79 H N 2.712 121.430 119.070 -0.585 0.000 2.934 79 H HA 0.330 4.879 4.556 -0.012 0.000 0.273 79 H C 0.700 175.894 175.328 -0.222 0.000 1.121 79 H CA 0.408 56.191 56.048 -0.441 0.000 1.451 79 H CB 0.938 30.381 29.762 -0.532 0.000 1.469 79 H HN 0.467 nan 8.280 nan 0.000 0.476 80 V N 2.379 121.903 119.914 -0.650 0.000 3.621 80 V HA 0.452 4.564 4.120 -0.012 0.000 0.285 80 V C 1.128 176.969 176.094 -0.421 0.000 1.346 80 V CA 0.184 62.217 62.300 -0.445 0.000 1.104 80 V CB -0.239 31.407 31.823 -0.294 0.000 0.913 80 V HN 0.761 nan 8.190 nan 0.000 0.432 81 G N -0.097 108.268 108.800 -0.725 0.000 2.398 81 G HA2 0.411 4.364 3.960 -0.012 0.000 0.246 81 G HA3 0.411 4.364 3.960 -0.012 0.000 0.246 81 G C -0.331 174.710 174.900 0.235 0.000 1.289 81 G CA 0.409 45.446 45.100 -0.105 0.000 0.869 81 G HN 0.545 nan 8.290 nan 0.000 0.543 82 C N 0.937 120.367 119.300 0.216 0.000 3.213 82 C HA 0.379 4.831 4.460 -0.012 0.000 0.319 82 C C 1.770 176.774 174.990 0.024 0.000 1.386 82 C CA -0.581 58.565 59.018 0.213 0.000 1.494 82 C CB 1.485 29.291 27.740 0.111 0.000 1.905 82 C HN 0.563 nan 8.230 nan 0.000 0.456 83 V N 1.273 121.058 119.914 -0.216 0.000 2.287 83 V HA -0.118 3.994 4.120 -0.012 0.000 0.248 83 V C 1.432 177.460 176.094 -0.110 0.000 1.053 83 V CA 2.243 64.359 62.300 -0.305 0.000 1.027 83 V CB -0.503 31.107 31.823 -0.355 0.000 0.646 83 V HN 0.911 nan 8.190 nan 0.000 0.447 84 S N -0.234 115.448 115.700 -0.030 0.000 2.531 84 S HA 0.012 4.475 4.470 -0.012 0.000 0.279 84 S C 1.357 175.980 174.600 0.037 0.000 1.305 84 S CA 0.254 58.450 58.200 -0.006 0.000 1.058 84 S CB 1.164 64.361 63.200 -0.005 0.000 0.899 84 S HN 0.508 nan 8.310 nan 0.000 0.493 85 T N 5.411 119.980 114.554 0.026 0.000 2.708 85 T HA -0.078 4.265 4.350 -0.012 0.000 0.266 85 T C 2.147 176.771 174.700 -0.127 0.000 1.037 85 T CA 1.527 63.584 62.100 -0.072 0.000 1.146 85 T CB -0.656 68.166 68.868 -0.077 0.000 0.865 85 T HN 0.815 nan 8.240 nan 0.000 0.435 86 A N 1.642 124.413 122.820 -0.082 0.000 1.933 86 A HA -0.141 4.172 4.320 -0.012 0.000 0.218 86 A C 2.225 179.765 177.584 -0.074 0.000 1.175 86 A CA 1.586 53.576 52.037 -0.079 0.000 0.628 86 A CB -0.533 18.433 19.000 -0.057 0.000 0.814 86 A HN 0.578 nan 8.150 nan 0.000 0.444 87 E N -0.054 120.114 120.200 -0.054 0.000 2.077 87 E HA -0.119 4.224 4.350 -0.012 0.000 0.193 87 E C 2.311 178.869 176.600 -0.070 0.000 0.989 87 E CA 1.337 57.711 56.400 -0.043 0.000 0.800 87 E CB -0.177 29.516 29.700 -0.011 0.000 0.746 87 E HN 0.595 nan 8.360 nan 0.000 0.452 88 S N 1.154 116.800 115.700 -0.090 0.000 2.382 88 S HA -0.213 4.250 4.470 -0.012 0.000 0.228 88 S C 1.951 176.448 174.600 -0.172 0.000 1.027 88 S CA 1.085 59.199 58.200 -0.143 0.000 0.991 88 S CB -0.202 62.871 63.200 -0.210 0.000 0.823 88 S HN 0.269 nan 8.310 nan 0.000 0.469 89 Q N 0.790 120.489 119.800 -0.168 0.000 2.084 89 Q HA -0.185 4.148 4.340 -0.012 0.000 0.202 89 Q C 2.450 178.374 176.000 -0.127 0.000 0.978 89 Q CA 1.305 57.018 55.803 -0.150 0.000 0.844 89 Q CB -0.211 28.446 28.738 -0.134 0.000 0.898 89 Q HN 0.609 nan 8.270 nan 0.000 0.426 90 Q N 0.720 120.454 119.800 -0.109 0.000 2.061 90 Q HA -0.196 4.136 4.340 -0.012 0.000 0.204 90 Q C 2.046 177.971 176.000 -0.125 0.000 0.984 90 Q CA 1.190 56.933 55.803 -0.100 0.000 0.846 90 Q CB -0.061 28.634 28.738 -0.073 0.000 0.902 90 Q HN 0.402 nan 8.270 nan 0.000 0.421 91 L N 0.057 121.201 121.223 -0.131 0.000 2.093 91 L HA -0.140 4.193 4.340 -0.012 0.000 0.208 91 L C 2.592 179.338 176.870 -0.207 0.000 1.085 91 L CA 0.866 55.609 54.840 -0.161 0.000 0.755 91 L CB -0.611 41.352 42.059 -0.160 0.000 0.904 91 L HN 0.302 nan 8.230 nan 0.000 0.435 92 A N 0.172 122.879 122.820 -0.188 0.000 1.902 92 A HA -0.149 4.163 4.320 -0.012 0.000 0.217 92 A C 2.547 180.027 177.584 -0.173 0.000 1.181 92 A CA 1.660 53.589 52.037 -0.179 0.000 0.623 92 A CB -0.635 18.277 19.000 -0.147 0.000 0.818 92 A HN 0.387 nan 8.150 nan 0.000 0.443 93 A N -0.533 122.190 122.820 -0.162 0.000 1.933 93 A HA -0.066 4.247 4.320 -0.012 0.000 0.218 93 A C 2.441 179.883 177.584 -0.237 0.000 1.175 93 A CA 2.083 54.024 52.037 -0.159 0.000 0.628 93 A CB -0.813 18.109 19.000 -0.130 0.000 0.814 93 A HN 0.453 nan 8.150 nan 0.000 0.444 94 S N -0.073 115.443 115.700 -0.307 0.000 2.355 94 S HA -0.023 4.439 4.470 -0.012 0.000 0.222 94 S C 2.345 176.496 174.600 -0.748 0.000 1.031 94 S CA 1.128 58.982 58.200 -0.576 0.000 0.993 94 S CB -0.525 62.405 63.200 -0.451 0.000 0.859 94 S HN 0.810 nan 8.310 nan 0.000 0.453 95 A N 1.907 124.474 122.820 -0.422 0.000 1.917 95 A HA -0.221 4.092 4.320 -0.012 0.000 0.219 95 A C 2.001 179.557 177.584 -0.047 0.000 1.182 95 A CA 2.228 54.094 52.037 -0.284 0.000 0.633 95 A CB -0.603 18.160 19.000 -0.394 0.000 0.819 95 A HN 0.415 nan 8.150 nan 0.000 0.448 96 K N 0.019 120.356 120.400 -0.105 0.000 2.026 96 K HA -0.108 4.205 4.320 -0.012 0.000 0.208 96 K C 2.128 178.708 176.600 -0.033 0.000 1.048 96 K CA 1.786 58.052 56.287 -0.034 0.000 0.929 96 K CB -0.336 32.130 32.500 -0.058 0.000 0.713 96 K HN 0.450 nan 8.250 nan 0.000 0.439 97 R N -0.952 119.457 120.500 -0.151 0.000 2.105 97 R HA -0.133 4.200 4.340 -0.012 0.000 0.239 97 R C 1.820 178.153 176.300 0.055 0.000 1.135 97 R CA 1.543 57.578 56.100 -0.107 0.000 0.967 97 R CB -0.356 29.811 30.300 -0.221 0.000 0.861 97 R HN 0.307 nan 8.270 nan 0.000 0.442 98 Y N -0.494 119.874 120.300 0.113 0.000 2.546 98 Y HA 0.183 4.726 4.550 -0.013 0.000 0.287 98 Y C 1.555 177.531 175.900 0.126 0.000 1.158 98 Y CA 0.324 58.515 58.100 0.151 0.000 1.307 98 Y CB -0.267 38.358 38.460 0.277 0.000 1.036 98 Y HN 0.277 nan 8.280 nan 0.000 0.532 99 G N -0.479 108.469 108.800 0.246 0.000 2.171 99 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.238 99 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.238 99 G C -0.098 174.856 174.900 0.089 0.000 1.039 99 G CA -0.480 44.696 45.100 0.126 0.000 0.759 99 G HN 0.142 nan 8.290 nan 0.000 0.501 100 F N 0.452 120.432 119.950 0.050 0.000 2.485 100 F HA 0.306 4.826 4.527 -0.011 0.000 0.327 100 F C 1.698 177.514 175.800 0.027 0.000 1.203 100 F CA 0.292 58.313 58.000 0.036 0.000 1.295 100 F CB 0.553 39.568 39.000 0.024 0.000 1.191 100 F HN 0.071 nan 8.300 nan 0.000 0.588 101 D N 0.580 121.085 120.400 0.175 0.000 2.305 101 D HA 0.223 4.856 4.640 -0.012 0.000 0.206 101 D C 0.229 176.615 176.300 0.144 0.000 0.974 101 D CA 0.793 54.867 54.000 0.123 0.000 0.871 101 D CB 0.384 41.236 40.800 0.086 0.000 0.947 101 D HN 0.388 nan 8.370 nan 0.000 0.516 102 A N 0.240 123.172 122.820 0.186 0.000 2.610 102 A HA 0.534 4.847 4.320 -0.012 0.000 0.291 102 A C -0.875 176.774 177.584 0.107 0.000 1.086 102 A CA -0.699 51.424 52.037 0.143 0.000 0.677 102 A CB 1.347 20.442 19.000 0.159 0.000 1.278 102 A HN -0.050 nan 8.150 nan 0.000 0.414 103 V N -1.680 118.271 119.914 0.063 0.000 3.103 103 V HA 1.003 5.115 4.120 -0.012 0.000 0.318 103 V C -0.062 176.073 176.094 0.069 0.000 1.114 103 V CA -0.215 62.081 62.300 -0.007 0.000 1.020 103 V CB 1.535 33.329 31.823 -0.047 0.000 1.085 103 V HN 1.774 nan 8.190 nan 0.000 0.446 104 S N 0.466 116.197 115.700 0.050 0.000 2.550 104 S HA 0.884 5.347 4.470 -0.012 0.000 0.270 104 S C -0.944 173.808 174.600 0.253 0.000 1.145 104 S CA 0.075 58.418 58.200 0.239 0.000 0.852 104 S CB 1.659 65.078 63.200 0.365 0.000 1.119 104 S HN 2.312 nan 8.310 nan 0.000 0.465 105 A N 2.560 125.665 122.820 0.476 0.000 2.437 105 A HA 0.671 4.984 4.320 -0.012 0.000 0.293 105 A C -0.425 177.597 177.584 0.730 0.000 1.038 105 A CA -0.529 51.778 52.037 0.449 0.000 0.708 105 A CB 1.290 20.372 19.000 0.137 0.000 1.251 105 A HN 1.241 nan 8.150 nan 0.000 0.409 106 V N 3.076 123.541 119.914 0.918 0.000 2.788 106 V HA 0.312 4.425 4.120 -0.012 0.000 0.307 106 V C 1.134 177.474 176.094 0.410 0.000 1.069 106 V CA 0.997 63.605 62.300 0.513 0.000 1.173 106 V CB 0.943 33.012 31.823 0.409 0.000 0.925 106 V HN 1.355 nan 8.190 nan 0.000 0.492 107 T N 7.171 121.917 114.554 0.319 0.000 2.871 107 T HA 0.188 4.531 4.350 -0.012 0.000 0.296 107 T C -2.320 172.557 174.700 0.296 0.000 0.998 107 T CA -0.986 61.305 62.100 0.318 0.000 1.162 107 T CB 0.553 69.507 68.868 0.143 0.000 0.947 107 T HN 0.710 nan 8.240 nan 0.000 0.536 108 P HA 0.202 nan 4.420 nan 0.000 0.268 108 P C -0.396 177.088 177.300 0.305 0.000 1.204 108 P CA -0.321 62.790 63.100 0.019 0.000 0.768 108 P CB 0.232 31.634 31.700 -0.497 0.000 0.842 109 F N 1.118 121.175 119.950 0.179 0.000 2.697 109 F HA 0.543 5.061 4.527 -0.014 0.000 0.386 109 F C 1.548 177.419 175.800 0.119 0.000 1.154 109 F CA -1.261 56.803 58.000 0.106 0.000 1.108 109 F CB -0.243 38.736 39.000 -0.036 0.000 1.429 109 F HN 0.424 nan 8.300 nan 0.000 0.509 110 Y N -1.065 119.320 120.300 0.143 0.000 2.750 110 Y HA -0.389 4.161 4.550 -0.001 0.000 0.477 110 Y C -0.465 175.262 175.900 -0.288 0.000 1.138 110 Y CA 1.586 59.603 58.100 -0.139 0.000 2.829 110 Y CB -1.656 36.607 38.460 -0.328 0.000 1.073 110 Y HN 0.537 nan 8.280 nan 0.000 0.590 111 Y N 3.887 124.107 120.300 -0.134 0.000 2.319 111 Y HA 0.394 4.938 4.550 -0.010 0.000 0.328 111 Y C -1.983 173.410 175.900 -0.845 0.000 1.133 111 Y CA -2.420 55.389 58.100 -0.486 0.000 1.265 111 Y CB -0.046 38.083 38.460 -0.551 0.000 1.218 111 Y HN -0.021 nan 8.280 nan 0.000 0.508 112 P HA 0.124 nan 4.420 nan 0.000 0.271 112 P C -1.164 175.803 177.300 -0.556 0.000 1.220 112 P CA 0.162 63.050 63.100 -0.353 0.000 0.768 112 P CB 0.318 31.925 31.700 -0.156 0.000 0.848 113 F N 0.087 120.051 119.950 0.023 0.000 2.561 113 F HA 0.423 4.945 4.527 -0.007 0.000 0.321 113 F C 1.087 176.889 175.800 0.003 0.000 1.065 113 F CA -0.761 57.174 58.000 -0.107 0.000 0.934 113 F CB 1.088 39.822 39.000 -0.444 0.000 1.215 113 F HN 0.178 nan 8.300 nan 0.000 0.471 114 S N 1.338 117.159 115.700 0.202 0.000 2.600 114 S HA 0.127 4.589 4.470 -0.012 0.000 0.265 114 S C 0.878 175.670 174.600 0.320 0.000 1.325 114 S CA -0.419 57.914 58.200 0.221 0.000 1.002 114 S CB 0.354 63.643 63.200 0.148 0.000 0.921 114 S HN 0.596 nan 8.310 nan 0.000 0.554 115 F N 1.261 121.341 119.950 0.216 0.000 2.126 115 F HA -0.070 4.449 4.527 -0.014 0.000 0.299 115 F C 2.440 178.356 175.800 0.193 0.000 1.096 115 F CA 2.113 60.257 58.000 0.241 0.000 1.255 115 F CB -0.705 38.384 39.000 0.148 0.000 0.997 115 F HN 0.960 nan 8.300 nan 0.000 0.479 116 E N 0.054 120.258 120.200 0.006 0.000 2.085 116 E HA -0.269 4.074 4.350 -0.012 0.000 0.194 116 E C 2.056 178.586 176.600 -0.117 0.000 0.994 116 E CA 1.810 58.144 56.400 -0.110 0.000 0.801 116 E CB -0.233 29.469 29.700 0.003 0.000 0.743 116 E HN 0.625 nan 8.360 nan 0.000 0.453 117 E N -0.840 119.318 120.200 -0.070 0.000 2.077 117 E HA -0.198 4.145 4.350 -0.012 0.000 0.193 117 E C 2.020 178.498 176.600 -0.203 0.000 0.989 117 E CA 1.333 57.647 56.400 -0.144 0.000 0.800 117 E CB -0.155 29.460 29.700 -0.141 0.000 0.746 117 E HN 0.473 nan 8.360 nan 0.000 0.452 118 H N -0.469 118.565 119.070 -0.061 0.000 2.321 118 H HA -0.128 4.420 4.556 -0.014 0.000 0.300 118 H C 2.293 177.660 175.328 0.066 0.000 1.087 118 H CA 1.545 57.597 56.048 0.007 0.000 1.319 118 H CB -0.151 29.692 29.762 0.135 0.000 1.379 118 H HN 0.189 nan 8.280 nan 0.000 0.501 119 C N 0.595 119.859 119.300 -0.059 0.000 2.413 119 C HA -0.154 4.298 4.460 -0.012 0.000 0.276 119 C C 2.300 177.310 174.990 0.033 0.000 1.236 119 C CA 1.148 60.120 59.018 -0.076 0.000 1.735 119 C CB -0.483 27.061 27.740 -0.326 0.000 2.031 119 C HN 0.641 nan 8.230 nan 0.000 0.474 120 D N -0.867 119.518 120.400 -0.025 0.000 2.144 120 D HA -0.128 4.505 4.640 -0.012 0.000 0.199 120 D C 1.739 178.034 176.300 -0.010 0.000 0.984 120 D CA 1.447 55.433 54.000 -0.023 0.000 0.834 120 D CB -0.658 40.111 40.800 -0.053 0.000 0.955 120 D HN 0.677 nan 8.370 nan 0.000 0.465 121 H N -0.600 118.385 119.070 -0.140 0.000 2.319 121 H HA -0.175 4.376 4.556 -0.009 0.000 0.299 121 H C 1.750 176.958 175.328 -0.201 0.000 1.092 121 H CA 1.759 57.671 56.048 -0.226 0.000 1.302 121 H CB -0.284 29.273 29.762 -0.341 0.000 1.373 121 H HN 0.142 nan 8.280 nan 0.000 0.497 122 Y N 0.388 120.711 120.300 0.039 0.000 2.181 122 Y HA -0.134 4.407 4.550 -0.015 0.000 0.288 122 Y C 2.834 178.703 175.900 -0.052 0.000 1.146 122 Y CA 1.536 59.632 58.100 -0.006 0.000 1.164 122 Y CB -0.208 38.291 38.460 0.064 0.000 0.982 122 Y HN 0.129 nan 8.280 nan 0.000 0.515 123 R N -0.366 120.189 120.500 0.092 0.000 2.091 123 R HA -0.198 4.135 4.340 -0.012 0.000 0.238 123 R C 2.480 178.764 176.300 -0.027 0.000 1.136 123 R CA 1.321 57.438 56.100 0.029 0.000 0.959 123 R CB -0.604 29.702 30.300 0.010 0.000 0.856 123 R HN 0.342 nan 8.270 nan 0.000 0.437 124 A N 0.834 123.606 122.820 -0.079 0.000 1.930 124 A HA -0.098 4.214 4.320 -0.012 0.000 0.217 124 A C 2.112 179.614 177.584 -0.136 0.000 1.175 124 A CA 1.092 53.062 52.037 -0.111 0.000 0.627 124 A CB -0.362 18.551 19.000 -0.144 0.000 0.815 124 A HN 0.185 nan 8.150 nan 0.000 0.443 125 I N -0.446 120.008 120.570 -0.193 0.000 2.315 125 I HA -0.218 3.945 4.170 -0.012 0.000 0.248 125 I C 2.206 178.271 176.117 -0.087 0.000 1.117 125 I CA 1.052 62.242 61.300 -0.183 0.000 1.404 125 I CB -0.294 37.546 38.000 -0.266 0.000 1.071 125 I HN 0.274 nan 8.210 nan 0.000 0.419 126 I N 0.809 121.359 120.570 -0.033 0.000 2.226 126 I HA -0.327 3.836 4.170 -0.012 0.000 0.245 126 I C 2.245 178.351 176.117 -0.018 0.000 1.100 126 I CA 1.681 62.982 61.300 0.002 0.000 1.374 126 I CB -0.392 37.630 38.000 0.038 0.000 1.057 126 I HN 0.256 nan 8.210 nan 0.000 0.413 127 D N 0.461 120.843 120.400 -0.031 0.000 2.104 127 D HA -0.182 4.451 4.640 -0.012 0.000 0.194 127 D C 2.211 178.485 176.300 -0.044 0.000 0.994 127 D CA 1.644 55.624 54.000 -0.033 0.000 0.830 127 D CB 0.075 40.851 40.800 -0.039 0.000 0.959 127 D HN 0.108 nan 8.370 nan 0.000 0.452 128 S N -0.673 114.989 115.700 -0.063 0.000 2.447 128 S HA -0.019 4.444 4.470 -0.012 0.000 0.233 128 S C 1.906 176.464 174.600 -0.070 0.000 1.006 128 S CA 0.754 58.910 58.200 -0.073 0.000 0.957 128 S CB -0.178 62.963 63.200 -0.097 0.000 0.773 128 S HN 0.453 nan 8.310 nan 0.000 0.507 129 A N 1.045 123.830 122.820 -0.059 0.000 2.168 129 A HA 0.059 4.372 4.320 -0.012 0.000 0.215 129 A C 0.844 178.413 177.584 -0.026 0.000 1.152 129 A CA 0.761 52.770 52.037 -0.046 0.000 0.716 129 A CB -0.432 18.552 19.000 -0.027 0.000 0.794 129 A HN 0.386 nan 8.150 nan 0.000 0.465 130 D N -2.674 117.711 120.400 -0.024 0.000 2.697 130 D HA -0.113 4.520 4.640 -0.012 0.000 0.235 130 D C 0.985 177.284 176.300 -0.002 0.000 1.167 130 D CA 1.911 55.901 54.000 -0.016 0.000 0.656 130 D CB -1.406 39.379 40.800 -0.024 0.000 1.025 130 D HN 1.260 nan 8.370 nan 0.000 0.419 131 G N -1.272 107.532 108.800 0.007 0.000 2.259 131 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.217 131 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.217 131 G C 0.131 175.049 174.900 0.030 0.000 1.001 131 G CA -0.063 45.047 45.100 0.018 0.000 0.627 131 G HN 0.485 nan 8.290 nan 0.000 0.501 132 L N 3.594 124.836 121.223 0.031 0.000 2.410 132 L HA 0.433 4.766 4.340 -0.012 0.000 0.273 132 L C -1.514 175.390 176.870 0.056 0.000 1.144 132 L CA -1.285 53.585 54.840 0.049 0.000 0.863 132 L CB 0.269 42.358 42.059 0.050 0.000 1.140 132 L HN 0.012 nan 8.230 nan 0.000 0.463 133 P HA 0.109 nan 4.420 nan 0.000 0.268 133 P C -0.641 176.718 177.300 0.098 0.000 1.208 133 P CA -0.424 62.725 63.100 0.082 0.000 0.777 133 P CB 0.484 32.238 31.700 0.091 0.000 0.875 134 M N 3.001 122.664 119.600 0.106 0.000 2.238 134 M HA 0.315 4.788 4.480 -0.012 0.000 0.350 134 M C -1.464 174.929 176.300 0.154 0.000 1.138 134 M CA -0.473 54.909 55.300 0.137 0.000 1.040 134 M CB 1.009 33.700 32.600 0.152 0.000 1.639 134 M HN -0.041 nan 8.290 nan 0.000 0.451 135 V N 6.465 126.504 119.914 0.208 0.000 2.318 135 V HA 0.321 4.434 4.120 -0.012 0.000 0.271 135 V C -0.220 176.044 176.094 0.283 0.000 1.030 135 V CA -0.912 61.536 62.300 0.246 0.000 0.844 135 V CB 0.672 32.692 31.823 0.330 0.000 1.015 135 V HN 0.728 nan 8.190 nan 0.000 0.460 136 V N 5.519 125.535 119.914 0.170 0.000 2.673 136 V HA 0.034 4.146 4.120 -0.012 0.000 0.303 136 V C -0.258 176.021 176.094 0.307 0.000 1.046 136 V CA 0.111 62.493 62.300 0.137 0.000 1.126 136 V CB 0.374 32.100 31.823 -0.161 0.000 0.934 136 V HN 0.743 nan 8.190 nan 0.000 0.487 137 Y N 5.892 126.348 120.300 0.260 0.000 2.338 137 Y HA 0.382 4.929 4.550 -0.006 0.000 0.328 137 Y C -0.112 175.894 175.900 0.176 0.000 0.965 137 Y CA -1.771 56.457 58.100 0.214 0.000 1.208 137 Y CB 1.085 39.730 38.460 0.308 0.000 1.132 137 Y HN 0.743 nan 8.280 nan 0.000 0.469 138 N N 7.347 126.149 118.700 0.171 0.000 2.444 138 N HA 0.391 5.124 4.740 -0.012 0.000 0.262 138 N C -1.413 174.038 175.510 -0.099 0.000 0.974 138 N CA -0.245 52.799 53.050 -0.009 0.000 0.933 138 N CB 0.777 39.283 38.487 0.032 0.000 1.137 138 N HN 0.833 nan 8.380 nan 0.000 0.498 139 I N 6.050 126.485 120.570 -0.225 0.000 2.796 139 I HA 0.333 4.495 4.170 -0.012 0.000 0.277 139 I C -2.214 173.844 176.117 -0.099 0.000 1.331 139 I CA -2.216 58.974 61.300 -0.184 0.000 0.983 139 I CB 1.604 39.424 38.000 -0.300 0.000 1.410 139 I HN 0.437 nan 8.210 nan 0.000 0.561 140 P HA -0.118 nan 4.420 nan 0.000 0.218 140 P C 1.525 178.828 177.300 0.005 0.000 1.148 140 P CA 1.332 64.427 63.100 -0.007 0.000 0.822 140 P CB 0.227 31.937 31.700 0.017 0.000 0.784 141 A N -0.890 121.955 122.820 0.042 0.000 1.972 141 A HA -0.139 4.174 4.320 -0.012 0.000 0.219 141 A C 2.113 179.700 177.584 0.005 0.000 1.169 141 A CA 1.468 53.536 52.037 0.052 0.000 0.635 141 A CB -1.313 17.764 19.000 0.128 0.000 0.810 141 A HN 0.159 nan 8.150 nan 0.000 0.446 142 L N -0.822 120.382 121.223 -0.031 0.000 2.388 142 L HA -0.006 4.327 4.340 -0.012 0.000 0.209 142 L C 2.788 179.563 176.870 -0.158 0.000 1.061 142 L CA 1.078 55.861 54.840 -0.095 0.000 0.834 142 L CB -0.312 41.681 42.059 -0.109 0.000 1.029 142 L HN 0.535 nan 8.230 nan 0.000 0.473 143 S N -0.178 115.443 115.700 -0.132 0.000 2.428 143 S HA -0.005 4.458 4.470 -0.012 0.000 0.230 143 S C 1.733 176.348 174.600 0.025 0.000 1.014 143 S CA 0.865 59.024 58.200 -0.067 0.000 0.957 143 S CB 0.040 63.225 63.200 -0.025 0.000 0.784 143 S HN 0.523 nan 8.310 nan 0.000 0.499 144 G N 0.235 109.033 108.800 -0.004 0.000 2.179 144 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.260 144 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.260 144 G C 0.079 174.994 174.900 0.025 0.000 0.977 144 G CA 0.200 45.302 45.100 0.003 0.000 0.641 144 G HN 0.803 nan 8.290 nan 0.000 0.533 145 V N 0.898 120.836 119.914 0.040 0.000 2.432 145 V HA 0.475 4.588 4.120 -0.012 0.000 0.275 145 V C 0.548 176.647 176.094 0.008 0.000 1.043 145 V CA -0.039 62.286 62.300 0.041 0.000 0.925 145 V CB 1.554 33.386 31.823 0.015 0.000 0.985 145 V HN 0.271 nan 8.190 nan 0.000 0.466 146 K N 5.705 126.114 120.400 0.015 0.000 2.800 146 K HA 0.442 4.754 4.320 -0.012 0.000 0.185 146 K C -0.736 175.859 176.600 -0.008 0.000 1.082 146 K CA -0.392 55.898 56.287 0.003 0.000 0.978 146 K CB 0.861 33.366 32.500 0.008 0.000 1.364 146 K HN 0.540 nan 8.250 nan 0.000 0.592 147 L N 1.912 123.121 121.223 -0.024 0.000 2.485 147 L HA 0.036 4.369 4.340 -0.012 0.000 0.275 147 L C 1.333 178.159 176.870 -0.074 0.000 1.207 147 L CA 0.271 55.078 54.840 -0.053 0.000 0.855 147 L CB 0.141 42.175 42.059 -0.042 0.000 1.114 147 L HN 0.492 nan 8.230 nan 0.000 0.485 148 T N -0.359 114.121 114.554 -0.124 0.000 2.828 148 T HA 0.127 4.469 4.350 -0.012 0.000 0.290 148 T C 0.955 175.587 174.700 -0.113 0.000 1.019 148 T CA -0.766 61.268 62.100 -0.111 0.000 1.031 148 T CB 1.171 69.962 68.868 -0.128 0.000 1.001 148 T HN 0.487 nan 8.240 nan 0.000 0.531 149 L N 0.696 121.866 121.223 -0.088 0.000 2.012 149 L HA -0.047 4.286 4.340 -0.012 0.000 0.210 149 L C 2.040 178.867 176.870 -0.072 0.000 1.073 149 L CA 2.001 56.795 54.840 -0.077 0.000 0.748 149 L CB -1.122 40.882 42.059 -0.092 0.000 0.891 149 L HN 0.719 nan 8.230 nan 0.000 0.431 150 D N -0.739 119.606 120.400 -0.092 0.000 2.149 150 D HA -0.226 4.407 4.640 -0.012 0.000 0.198 150 D C 2.200 178.414 176.300 -0.144 0.000 0.990 150 D CA 1.408 55.354 54.000 -0.090 0.000 0.839 150 D CB -0.077 40.666 40.800 -0.095 0.000 0.948 150 D HN 0.561 nan 8.370 nan 0.000 0.460 151 Q N -0.114 119.506 119.800 -0.299 0.000 2.079 151 Q HA -0.032 4.300 4.340 -0.012 0.000 0.200 151 Q C 2.493 178.407 176.000 -0.143 0.000 0.974 151 Q CA 0.610 56.047 55.803 -0.610 0.000 0.840 151 Q CB 0.044 28.183 28.738 -1.000 0.000 0.898 151 Q HN 0.328 nan 8.270 nan 0.000 0.430 152 I N 1.186 121.717 120.570 -0.065 0.000 2.208 152 I HA -0.303 3.860 4.170 -0.012 0.000 0.245 152 I C 1.746 177.898 176.117 0.058 0.000 1.097 152 I CA 0.773 62.083 61.300 0.017 0.000 1.363 152 I CB -0.318 37.679 38.000 -0.004 0.000 1.051 152 I HN 0.240 nan 8.210 nan 0.000 0.413 153 N N 0.358 119.114 118.700 0.094 0.000 2.120 153 N HA -0.143 4.590 4.740 -0.012 0.000 0.188 153 N C 1.857 177.473 175.510 0.177 0.000 1.024 153 N CA 1.787 54.965 53.050 0.213 0.000 0.852 153 N CB -0.608 37.993 38.487 0.190 0.000 1.003 153 N HN 0.313 nan 8.380 nan 0.000 0.424 154 T N 1.815 116.468 114.554 0.165 0.000 2.777 154 T HA 0.042 4.385 4.350 -0.012 0.000 0.266 154 T C 2.093 176.910 174.700 0.195 0.000 1.040 154 T CA 0.361 62.590 62.100 0.216 0.000 1.141 154 T CB -0.172 68.904 68.868 0.347 0.000 0.868 154 T HN 0.126 nan 8.240 nan 0.000 0.444 155 L N 1.506 122.862 121.223 0.222 0.000 2.017 155 L HA -0.084 4.249 4.340 -0.012 0.000 0.208 155 L C 2.592 179.446 176.870 -0.026 0.000 1.073 155 L CA 1.411 56.297 54.840 0.077 0.000 0.745 155 L CB -0.486 41.599 42.059 0.044 0.000 0.894 155 L HN 0.276 nan 8.230 nan 0.000 0.432 156 V N -4.149 115.741 119.914 -0.040 0.000 3.510 156 V HA -0.039 4.074 4.120 -0.012 0.000 0.270 156 V C 1.745 177.869 176.094 0.050 0.000 1.201 156 V CA 1.293 63.540 62.300 -0.088 0.000 1.166 156 V CB -0.853 30.820 31.823 -0.250 0.000 0.825 156 V HN 0.568 nan 8.190 nan 0.000 0.484 157 T N -2.352 112.239 114.554 0.061 0.000 3.085 157 T HA 0.418 4.761 4.350 -0.012 0.000 0.264 157 T C 0.442 175.165 174.700 0.038 0.000 1.019 157 T CA -0.335 61.805 62.100 0.067 0.000 0.910 157 T CB -0.386 68.528 68.868 0.076 0.000 1.059 157 T HN 0.383 nan 8.240 nan 0.000 0.542 158 L N 2.319 123.567 121.223 0.041 0.000 2.514 158 L HA 0.250 4.583 4.340 -0.012 0.000 0.280 158 L C -2.094 174.795 176.870 0.030 0.000 1.223 158 L CA -1.833 53.027 54.840 0.033 0.000 0.864 158 L CB -0.146 41.932 42.059 0.031 0.000 1.118 158 L HN 0.006 nan 8.230 nan 0.000 0.494 159 P HA 0.006 nan 4.420 nan 0.000 0.262 159 P C 0.725 178.045 177.300 0.034 0.000 1.182 159 P CA 0.885 63.997 63.100 0.020 0.000 0.761 159 P CB 0.644 32.352 31.700 0.014 0.000 0.795 160 G N 1.285 110.109 108.800 0.040 0.000 2.194 160 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.236 160 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.236 160 G C 0.005 174.947 174.900 0.070 0.000 0.987 160 G CA -0.233 44.898 45.100 0.051 0.000 0.635 160 G HN 0.532 nan 8.290 nan 0.000 0.520 161 V N 1.385 121.345 119.914 0.076 0.000 2.432 161 V HA 0.598 4.711 4.120 -0.012 0.000 0.271 161 V C 1.437 177.601 176.094 0.116 0.000 1.046 161 V CA 0.893 63.242 62.300 0.082 0.000 0.945 161 V CB 1.333 33.185 31.823 0.047 0.000 0.992 161 V HN 0.641 nan 8.190 nan 0.000 0.471 162 G N 3.049 111.902 108.800 0.088 0.000 3.192 162 G HA2 0.642 4.595 3.960 -0.012 0.000 0.239 162 G HA3 0.642 4.595 3.960 -0.012 0.000 0.239 162 G C 0.189 175.079 174.900 -0.017 0.000 1.084 162 G CA 0.693 45.838 45.100 0.075 0.000 0.784 162 G HN 1.070 nan 8.290 nan 0.000 0.540 163 A N -0.928 121.872 122.820 -0.034 0.000 2.567 163 A HA 0.680 4.993 4.320 -0.012 0.000 0.291 163 A C -2.102 175.466 177.584 -0.025 0.000 1.048 163 A CA -0.505 51.486 52.037 -0.077 0.000 0.661 163 A CB 1.037 20.060 19.000 0.040 0.000 1.288 163 A HN 0.678 nan 8.150 nan 0.000 0.424 167 T N 1.852 116.385 114.554 -0.034 0.000 3.579 167 T HA 0.562 4.905 4.350 -0.012 0.000 0.328 167 T C -0.671 173.888 174.700 -0.235 0.000 1.481 167 T CA 0.149 62.073 62.100 -0.293 0.000 1.144 167 T CB 0.151 68.824 68.868 -0.325 0.000 1.205 167 T HN 0.378 nan 8.240 nan 0.000 0.812 168 S N 0.777 116.481 115.700 0.006 0.000 2.536 168 S HA 0.591 5.054 4.470 -0.012 0.000 0.271 168 S C 1.008 175.817 174.600 0.349 0.000 1.134 168 S CA -0.573 57.769 58.200 0.236 0.000 0.897 168 S CB 1.460 64.732 63.200 0.119 0.000 1.094 168 S HN 0.495 nan 8.310 nan 0.000 0.473 169 G N 1.565 110.571 108.800 0.342 0.000 3.088 169 G HA2 0.118 4.071 3.960 -0.012 0.000 0.212 169 G HA3 0.118 4.071 3.960 -0.012 0.000 0.212 169 G C 0.054 175.026 174.900 0.120 0.000 1.173 169 G CA -0.110 45.104 45.100 0.190 0.000 0.779 169 G HN 0.676 nan 8.290 nan 0.000 0.540 170 D N 0.981 121.453 120.400 0.119 0.000 2.422 170 D HA 0.156 4.789 4.640 -0.012 0.000 0.227 170 D C 1.418 177.779 176.300 0.102 0.000 1.190 170 D CA -0.380 53.682 54.000 0.103 0.000 0.905 170 D CB 0.430 41.285 40.800 0.091 0.000 1.034 170 D HN 0.071 nan 8.370 nan 0.000 0.507 171 L N 3.460 124.748 121.223 0.108 0.000 2.554 171 L HA -0.063 4.269 4.340 -0.012 0.000 0.226 171 L C 1.559 178.515 176.870 0.142 0.000 1.137 171 L CA 0.066 54.965 54.840 0.098 0.000 0.863 171 L CB -0.329 41.776 42.059 0.077 0.000 0.985 171 L HN 0.439 nan 8.230 nan 0.000 0.451 172 Y N 1.401 121.710 120.300 0.016 0.000 2.153 172 Y HA -0.276 4.265 4.550 -0.016 0.000 0.289 172 Y C 2.641 178.548 175.900 0.011 0.000 1.127 172 Y CA 1.766 59.872 58.100 0.010 0.000 1.131 172 Y CB -0.397 38.067 38.460 0.007 0.000 0.995 172 Y HN 0.176 nan 8.280 nan 0.000 0.505 173 Q N -0.528 119.220 119.800 -0.086 0.000 2.124 173 Q HA -0.250 4.082 4.340 -0.012 0.000 0.202 173 Q C 2.306 178.252 176.000 -0.089 0.000 0.977 173 Q CA 1.979 57.672 55.803 -0.183 0.000 0.850 173 Q CB -0.227 28.458 28.738 -0.089 0.000 0.901 173 Q HN 0.552 nan 8.270 nan 0.000 0.429 174 M N 0.767 120.358 119.600 -0.015 0.000 2.080 174 M HA -0.213 4.260 4.480 -0.012 0.000 0.260 174 M C 1.939 178.232 176.300 -0.012 0.000 1.068 174 M CA 1.799 57.098 55.300 -0.002 0.000 1.109 174 M CB -0.285 32.327 32.600 0.021 0.000 1.342 174 M HN 0.196 nan 8.290 nan 0.000 0.405 175 E N -0.157 120.044 120.200 0.002 0.000 2.077 175 E HA -0.245 4.098 4.350 -0.012 0.000 0.193 175 E C 1.923 178.504 176.600 -0.032 0.000 0.989 175 E CA 1.722 58.127 56.400 0.007 0.000 0.800 175 E CB -0.244 29.495 29.700 0.065 0.000 0.746 175 E HN 0.731 nan 8.360 nan 0.000 0.452 176 Q N -0.037 119.697 119.800 -0.109 0.000 2.124 176 Q HA -0.116 4.217 4.340 -0.012 0.000 0.202 176 Q C 2.458 178.406 176.000 -0.086 0.000 0.977 176 Q CA 1.416 57.129 55.803 -0.151 0.000 0.850 176 Q CB -0.066 28.487 28.738 -0.310 0.000 0.901 176 Q HN 0.359 nan 8.270 nan 0.000 0.429 177 I N 0.242 120.787 120.570 -0.043 0.000 2.163 177 I HA -0.272 3.890 4.170 -0.012 0.000 0.240 177 I C 2.530 178.691 176.117 0.073 0.000 1.081 177 I CA 0.934 62.268 61.300 0.056 0.000 1.353 177 I CB -0.180 37.849 38.000 0.050 0.000 1.054 177 I HN 0.097 nan 8.210 nan 0.000 0.407 178 R N 1.576 122.088 120.500 0.019 0.000 2.103 178 R HA -0.226 4.107 4.340 -0.012 0.000 0.242 178 R C 2.277 178.574 176.300 -0.004 0.000 1.142 178 R CA 1.847 57.954 56.100 0.011 0.000 0.960 178 R CB -0.644 29.652 30.300 -0.007 0.000 0.858 178 R HN 0.213 nan 8.270 nan 0.000 0.439 179 R N -0.151 120.332 120.500 -0.029 0.000 2.081 179 R HA -0.144 4.189 4.340 -0.012 0.000 0.235 179 R C 1.994 178.239 176.300 -0.092 0.000 1.131 179 R CA 1.964 58.038 56.100 -0.045 0.000 0.960 179 R CB -0.303 29.973 30.300 -0.041 0.000 0.856 179 R HN 0.318 nan 8.270 nan 0.000 0.436 180 E N -0.446 119.650 120.200 -0.173 0.000 2.158 180 E HA -0.093 4.250 4.350 -0.012 0.000 0.191 180 E C -0.367 175.945 176.600 -0.479 0.000 0.982 180 E CA 1.146 57.323 56.400 -0.372 0.000 0.823 180 E CB 0.251 29.624 29.700 -0.545 0.000 0.766 180 E HN 0.573 nan 8.360 nan 0.000 0.468 181 H N -0.517 118.570 119.070 0.029 0.000 2.423 181 H HA 0.221 4.769 4.556 -0.013 0.000 0.237 181 H C -1.964 173.390 175.328 0.043 0.000 1.391 181 H CA -1.772 54.322 56.048 0.077 0.000 1.453 181 H CB 1.372 31.180 29.762 0.075 0.000 1.484 181 H HN 0.105 nan 8.280 nan 0.000 0.505 182 P HA -0.135 nan 4.420 nan 0.000 0.222 182 P C 0.419 177.757 177.300 0.064 0.000 1.147 182 P CA 1.100 64.236 63.100 0.060 0.000 0.790 182 P CB 0.612 32.334 31.700 0.037 0.000 0.780 183 D N -1.048 119.421 120.400 0.115 0.000 2.369 183 D HA 0.074 4.707 4.640 -0.012 0.000 0.211 183 D C 0.750 177.074 176.300 0.041 0.000 1.077 183 D CA -0.186 53.870 54.000 0.094 0.000 0.842 183 D CB -0.074 40.808 40.800 0.136 0.000 0.947 183 D HN 0.135 nan 8.370 nan 0.000 0.509 184 L N 1.632 122.833 121.223 -0.037 0.000 2.416 184 L HA 0.080 4.412 4.340 -0.012 0.000 0.272 184 L C -0.229 176.500 176.870 -0.236 0.000 1.161 184 L CA -0.160 54.483 54.840 -0.328 0.000 0.845 184 L CB 1.018 42.783 42.059 -0.489 0.000 1.119 184 L HN -0.296 nan 8.230 nan 0.000 0.464 185 V N 6.676 126.426 119.914 -0.273 0.000 2.479 185 V HA 0.127 4.240 4.120 -0.012 0.000 0.281 185 V C 0.004 175.848 176.094 -0.418 0.000 1.031 185 V CA -0.109 61.989 62.300 -0.337 0.000 1.038 185 V CB 0.773 32.383 31.823 -0.354 0.000 0.981 185 V HN 0.607 nan 8.190 nan 0.000 0.478 186 L N 7.790 128.770 121.223 -0.404 0.000 2.427 186 L HA 0.515 4.848 4.340 -0.012 0.000 0.264 186 L C -1.009 175.721 176.870 -0.233 0.000 0.989 186 L CA -0.267 54.412 54.840 -0.268 0.000 0.865 186 L CB 1.080 43.051 42.059 -0.147 0.000 1.209 186 L HN 0.510 nan 8.230 nan 0.000 0.430 187 Y N 2.783 123.063 120.300 -0.033 0.000 2.336 187 Y HA 0.326 4.868 4.550 -0.013 0.000 0.335 187 Y C 0.808 176.694 175.900 -0.023 0.000 1.046 187 Y CA -0.272 57.814 58.100 -0.022 0.000 1.198 187 Y CB 0.647 39.070 38.460 -0.061 0.000 1.182 187 Y HN 0.658 nan 8.280 nan 0.000 0.502 188 N N 1.434 120.233 118.700 0.165 0.000 2.475 188 N HA 0.194 4.927 4.740 -0.012 0.000 0.267 188 N C 0.925 176.506 175.510 0.119 0.000 1.169 188 N CA 0.384 53.507 53.050 0.122 0.000 0.947 188 N CB 0.805 39.345 38.487 0.088 0.000 1.061 188 N HN 0.889 nan 8.380 nan 0.000 0.466 189 G N 2.076 110.885 108.800 0.015 0.000 2.762 189 G HA2 -0.011 3.942 3.960 -0.012 0.000 0.209 189 G HA3 -0.011 3.942 3.960 -0.012 0.000 0.209 189 G C -0.495 174.314 174.900 -0.151 0.000 1.134 189 G CA 0.108 45.127 45.100 -0.136 0.000 0.781 189 G HN 0.523 nan 8.290 nan 0.000 0.528 190 Y N 1.975 122.322 120.300 0.078 0.000 2.385 190 Y HA 0.307 4.845 4.550 -0.019 0.000 0.341 190 Y C 0.681 176.663 175.900 0.137 0.000 0.965 190 Y CA -1.661 56.487 58.100 0.081 0.000 1.180 190 Y CB 1.446 39.953 38.460 0.079 0.000 1.139 190 Y HN -0.009 nan 8.280 nan 0.000 0.502 191 D N 1.088 121.652 120.400 0.274 0.000 2.182 191 D HA -0.198 4.435 4.640 -0.012 0.000 0.201 191 D C 1.394 177.914 176.300 0.366 0.000 0.986 191 D CA 1.464 55.627 54.000 0.272 0.000 0.847 191 D CB -0.088 40.803 40.800 0.152 0.000 0.942 191 D HN 0.612 nan 8.370 nan 0.000 0.467 192 N N 0.858 119.718 118.700 0.266 0.000 2.521 192 N HA -0.077 4.656 4.740 -0.012 0.000 0.188 192 N C 1.215 176.832 175.510 0.178 0.000 1.146 192 N CA 0.279 53.444 53.050 0.192 0.000 0.893 192 N CB -0.614 37.934 38.487 0.102 0.000 0.975 192 N HN 0.439 nan 8.380 nan 0.000 0.451 193 I N -6.291 114.420 120.570 0.236 0.000 3.994 193 I HA 0.395 4.558 4.170 -0.012 0.000 0.323 193 I C 0.833 177.092 176.117 0.237 0.000 1.501 193 I CA -0.762 60.653 61.300 0.192 0.000 1.112 193 I CB -0.251 37.835 38.000 0.143 0.000 1.254 193 I HN -0.214 nan 8.210 nan 0.000 0.495 194 F N 3.132 123.192 119.950 0.184 0.000 2.063 194 F HA -0.283 4.236 4.527 -0.014 0.000 0.298 194 F C 2.501 178.382 175.800 0.134 0.000 1.109 194 F CA 2.686 60.802 58.000 0.193 0.000 1.212 194 F CB -0.081 39.117 39.000 0.330 0.000 0.973 194 F HN 0.227 nan 8.300 nan 0.000 0.480 195 A N -0.784 122.163 122.820 0.213 0.000 1.883 195 A HA -0.194 4.118 4.320 -0.012 0.000 0.217 195 A C 2.351 179.924 177.584 -0.018 0.000 1.186 195 A CA 2.169 54.242 52.037 0.060 0.000 0.624 195 A CB -1.323 17.744 19.000 0.110 0.000 0.822 195 A HN 0.452 nan 8.150 nan 0.000 0.444 196 S N -0.565 115.150 115.700 0.025 0.000 2.402 196 S HA -0.026 4.436 4.470 -0.012 0.000 0.229 196 S C 2.026 176.619 174.600 -0.011 0.000 1.021 196 S CA 0.992 59.200 58.200 0.014 0.000 0.974 196 S CB -0.531 62.693 63.200 0.039 0.000 0.800 196 S HN 0.779 nan 8.310 nan 0.000 0.484 197 G N 1.691 110.476 108.800 -0.025 0.000 2.402 197 G HA2 -0.111 3.842 3.960 -0.012 0.000 0.216 197 G HA3 -0.111 3.842 3.960 -0.012 0.000 0.216 197 G C 1.326 176.155 174.900 -0.119 0.000 1.162 197 G CA 0.479 45.549 45.100 -0.049 0.000 0.777 197 G HN 0.420 nan 8.290 nan 0.000 0.539 198 L N -0.380 120.703 121.223 -0.233 0.000 2.017 198 L HA -0.053 4.280 4.340 -0.012 0.000 0.208 198 L C 2.714 179.519 176.870 -0.109 0.000 1.073 198 L CA 0.599 55.306 54.840 -0.223 0.000 0.745 198 L CB -0.451 41.422 42.059 -0.309 0.000 0.894 198 L HN 0.216 nan 8.230 nan 0.000 0.432 199 L N 0.263 121.440 121.223 -0.077 0.000 2.079 199 L HA -0.154 4.179 4.340 -0.012 0.000 0.210 199 L C 2.527 179.384 176.870 -0.022 0.000 1.081 199 L CA 1.943 56.761 54.840 -0.036 0.000 0.752 199 L CB -0.633 41.415 42.059 -0.018 0.000 0.896 199 L HN 0.157 nan 8.230 nan 0.000 0.433 200 A N -1.646 121.164 122.820 -0.018 0.000 2.119 200 A HA 0.330 4.643 4.320 -0.012 0.000 0.217 200 A C 1.840 179.419 177.584 -0.008 0.000 1.153 200 A CA 1.114 53.153 52.037 0.002 0.000 0.692 200 A CB -0.518 18.492 19.000 0.018 0.000 0.799 200 A HN 0.714 nan 8.150 nan 0.000 0.458 201 G N -2.911 105.870 108.800 -0.031 0.000 2.613 201 G HA2 0.294 4.247 3.960 -0.012 0.000 0.199 201 G HA3 0.294 4.247 3.960 -0.012 0.000 0.199 201 G C 0.388 175.255 174.900 -0.055 0.000 0.991 201 G CA 0.026 45.106 45.100 -0.034 0.000 0.756 201 G HN 1.274 nan 8.290 nan 0.000 0.515 202 A N 1.114 123.891 122.820 -0.071 0.000 2.520 202 A HA 0.479 4.791 4.320 -0.012 0.000 0.235 202 A C 0.997 178.516 177.584 -0.108 0.000 1.065 202 A CA 1.210 53.192 52.037 -0.091 0.000 0.764 202 A CB 0.231 19.172 19.000 -0.097 0.000 1.002 202 A HN 0.764 nan 8.150 nan 0.000 0.502 203 D N 0.038 120.373 120.400 -0.108 0.000 2.501 203 D HA 0.440 5.073 4.640 -0.012 0.000 0.224 203 D C 0.366 176.640 176.300 -0.043 0.000 1.202 203 D CA 0.574 54.523 54.000 -0.085 0.000 0.829 203 D CB -0.018 40.731 40.800 -0.084 0.000 1.023 203 D HN 0.910 nan 8.370 nan 0.000 0.499 204 G N -1.671 107.124 108.800 -0.009 0.000 2.348 204 G HA2 0.570 4.523 3.960 -0.012 0.000 0.296 204 G HA3 0.570 4.523 3.960 -0.012 0.000 0.296 204 G C -1.145 173.958 174.900 0.340 0.000 1.258 204 G CA -0.334 44.876 45.100 0.183 0.000 0.868 204 G HN 0.560 nan 8.290 nan 0.000 0.488 205 G N -1.198 107.949 108.800 0.579 0.000 2.673 205 G HA2 0.635 4.588 3.960 -0.012 0.000 0.292 205 G HA3 0.635 4.588 3.960 -0.012 0.000 0.292 205 G C -1.769 173.333 174.900 0.337 0.000 1.450 205 G CA -0.584 44.864 45.100 0.580 0.000 0.837 205 G HN 0.759 nan 8.290 nan 0.000 0.505 206 I N 0.698 121.226 120.570 -0.070 0.000 2.466 206 I HA 0.704 4.867 4.170 -0.012 0.000 0.289 206 I C 0.302 175.941 176.117 -0.796 0.000 1.026 206 I CA -0.582 60.404 61.300 -0.524 0.000 1.078 206 I CB 2.394 39.885 38.000 -0.848 0.000 1.249 206 I HN 0.799 nan 8.210 nan 0.000 0.429 207 G N 2.139 110.096 108.800 -1.404 0.000 2.720 207 G HA2 0.365 4.318 3.960 -0.012 0.000 0.295 207 G HA3 0.365 4.318 3.960 -0.012 0.000 0.295 207 G C 0.301 174.654 174.900 -0.913 0.000 1.437 207 G CA -0.034 44.314 45.100 -1.254 0.000 0.886 207 G HN 0.592 nan 8.290 nan 0.000 0.509 208 S N -0.617 114.822 115.700 -0.436 0.000 2.368 208 S HA -0.155 4.308 4.470 -0.012 0.000 0.224 208 S C 2.241 176.767 174.600 -0.122 0.000 1.029 208 S CA 2.277 60.354 58.200 -0.205 0.000 0.988 208 S CB -0.637 62.566 63.200 0.006 0.000 0.838 208 S HN 1.285 nan 8.310 nan 0.000 0.462 209 T N -1.928 112.577 114.554 -0.083 0.000 3.118 209 T HA 0.083 4.425 4.350 -0.012 0.000 0.260 209 T C 1.305 176.099 174.700 0.157 0.000 1.139 209 T CA 0.161 62.303 62.100 0.069 0.000 1.085 209 T CB -0.691 68.266 68.868 0.148 0.000 0.934 209 T HN 0.372 nan 8.240 nan 0.000 0.518 210 Y N 2.476 122.669 120.300 -0.178 0.000 2.403 210 Y HA 0.078 4.621 4.550 -0.011 0.000 0.291 210 Y C 2.317 178.183 175.900 -0.055 0.000 1.143 210 Y CA -0.611 57.392 58.100 -0.162 0.000 1.257 210 Y CB -1.160 37.150 38.460 -0.250 0.000 0.984 210 Y HN 0.368 nan 8.280 nan 0.000 0.550 211 N N 0.738 119.513 118.700 0.124 0.000 2.272 211 N HA -0.135 4.598 4.740 -0.012 0.000 0.185 211 N C 1.686 177.342 175.510 0.243 0.000 1.014 211 N CA 1.878 55.020 53.050 0.153 0.000 0.870 211 N CB -0.113 38.432 38.487 0.098 0.000 0.975 211 N HN 0.571 nan 8.380 nan 0.000 0.433 212 I N -2.744 117.925 120.570 0.165 0.000 4.187 212 I HA 0.247 4.410 4.170 -0.012 0.000 0.326 212 I C 1.086 177.174 176.117 -0.049 0.000 1.302 212 I CA 0.137 61.555 61.300 0.198 0.000 1.196 212 I CB 0.289 38.379 38.000 0.150 0.000 1.095 212 I HN -0.106 nan 8.210 nan 0.000 0.411 213 M N -0.313 119.090 119.600 -0.328 0.000 4.494 213 M HA 0.522 4.995 4.480 -0.012 0.000 0.546 213 M C 0.724 176.508 176.300 -0.859 0.000 2.065 213 M CA -0.094 54.517 55.300 -1.148 0.000 0.552 213 M CB 0.025 32.119 32.600 -0.843 0.000 1.463 213 M HN -0.049 nan 8.290 nan 0.000 0.596 214 G N 1.599 110.176 108.800 -0.372 0.000 2.450 214 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.220 214 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.220 214 G C 0.894 175.688 174.900 -0.176 0.000 1.130 214 G CA 1.352 46.355 45.100 -0.161 0.000 0.760 214 G HN 0.951 nan 8.290 nan 0.000 0.557 215 W N 0.934 122.194 121.300 -0.068 0.000 2.350 215 W HA 0.030 4.684 4.660 -0.010 0.000 0.289 215 W C 2.298 178.743 176.519 -0.123 0.000 1.215 215 W CA 0.689 57.981 57.345 -0.088 0.000 1.236 215 W CB -0.361 29.052 29.460 -0.079 0.000 1.130 215 W HN 0.028 nan 8.180 nan 0.000 0.541 216 R N -0.361 119.753 120.500 -0.644 0.000 2.081 216 R HA -0.158 4.175 4.340 -0.012 0.000 0.235 216 R C 2.128 178.115 176.300 -0.521 0.000 1.131 216 R CA 2.007 57.774 56.100 -0.555 0.000 0.960 216 R CB -0.993 28.819 30.300 -0.813 0.000 0.856 216 R HN 0.304 nan 8.270 nan 0.000 0.436 217 Y N 1.031 121.033 120.300 -0.497 0.000 2.200 217 Y HA -0.156 4.387 4.550 -0.012 0.000 0.290 217 Y C 2.672 178.385 175.900 -0.312 0.000 1.137 217 Y CA 0.930 58.630 58.100 -0.666 0.000 1.163 217 Y CB -0.228 37.423 38.460 -1.347 0.000 0.988 217 Y HN -0.010 nan 8.280 nan 0.000 0.518 218 Q N -0.272 119.478 119.800 -0.084 0.000 2.135 218 Q HA -0.133 4.200 4.340 -0.012 0.000 0.204 218 Q C 2.580 178.610 176.000 0.049 0.000 0.981 218 Q CA 1.394 57.209 55.803 0.021 0.000 0.856 218 Q CB -0.928 27.832 28.738 0.036 0.000 0.902 218 Q HN 0.627 nan 8.270 nan 0.000 0.425 219 G N 1.004 109.816 108.800 0.021 0.000 2.422 219 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.218 219 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.218 219 G C 1.557 176.483 174.900 0.044 0.000 1.146 219 G CA 0.499 45.619 45.100 0.033 0.000 0.769 219 G HN 0.284 nan 8.290 nan 0.000 0.547 220 I N 0.231 120.836 120.570 0.058 0.000 2.252 220 I HA -0.127 4.036 4.170 -0.012 0.000 0.245 220 I C 2.760 178.974 176.117 0.162 0.000 1.102 220 I CA 0.328 61.707 61.300 0.132 0.000 1.385 220 I CB -0.205 37.948 38.000 0.254 0.000 1.064 220 I HN 0.015 nan 8.210 nan 0.000 0.414 221 V N 1.209 121.253 119.914 0.218 0.000 2.287 221 V HA -0.352 3.760 4.120 -0.012 0.000 0.248 221 V C 2.541 178.685 176.094 0.083 0.000 1.053 221 V CA 2.261 64.652 62.300 0.152 0.000 1.027 221 V CB -0.694 31.233 31.823 0.173 0.000 0.646 221 V HN 0.425 nan 8.190 nan 0.000 0.447 222 K N 0.201 120.645 120.400 0.074 0.000 2.026 222 K HA -0.151 4.162 4.320 -0.012 0.000 0.208 222 K C 2.179 178.803 176.600 0.040 0.000 1.048 222 K CA 1.565 57.882 56.287 0.050 0.000 0.929 222 K CB -0.420 32.106 32.500 0.045 0.000 0.713 222 K HN 0.401 nan 8.250 nan 0.000 0.439 223 A N 1.273 124.119 122.820 0.043 0.000 1.858 223 A HA -0.142 4.171 4.320 -0.012 0.000 0.216 223 A C 2.154 179.755 177.584 0.028 0.000 1.190 223 A CA 1.585 53.642 52.037 0.033 0.000 0.617 223 A CB -0.793 18.227 19.000 0.033 0.000 0.827 223 A HN 0.343 nan 8.150 nan 0.000 0.443 224 L N -0.916 120.326 121.223 0.032 0.000 2.083 224 L HA -0.211 4.122 4.340 -0.012 0.000 0.209 224 L C 2.624 179.503 176.870 0.015 0.000 1.083 224 L CA 1.936 56.788 54.840 0.020 0.000 0.752 224 L CB -0.433 41.633 42.059 0.012 0.000 0.899 224 L HN 0.443 nan 8.230 nan 0.000 0.433 225 K N 0.484 120.896 120.400 0.020 0.000 2.147 225 K HA -0.190 4.123 4.320 -0.012 0.000 0.205 225 K C 1.783 178.391 176.600 0.014 0.000 1.049 225 K CA 1.382 57.678 56.287 0.016 0.000 0.936 225 K CB 0.104 32.616 32.500 0.021 0.000 0.722 225 K HN 0.318 nan 8.250 nan 0.000 0.446 226 E N -1.400 118.809 120.200 0.016 0.000 2.478 226 E HA 0.052 4.395 4.350 -0.012 0.000 0.194 226 E C 0.588 177.194 176.600 0.011 0.000 1.045 226 E CA 0.419 56.826 56.400 0.013 0.000 0.868 226 E CB 0.481 30.190 29.700 0.014 0.000 0.885 226 E HN 0.537 nan 8.360 nan 0.000 0.505 227 G N 2.485 111.292 108.800 0.011 0.000 2.136 227 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.242 227 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.242 227 G C -0.102 174.804 174.900 0.010 0.000 0.989 227 G CA 0.266 45.371 45.100 0.009 0.000 0.682 227 G HN 0.265 nan 8.290 nan 0.000 0.522 228 D N 0.355 120.763 120.400 0.012 0.000 2.563 228 D HA 0.330 4.962 4.640 -0.012 0.000 0.222 228 D C 1.643 177.952 176.300 0.014 0.000 1.145 228 D CA -0.491 53.516 54.000 0.012 0.000 1.001 228 D CB -0.301 40.508 40.800 0.014 0.000 1.049 228 D HN 0.307 nan 8.370 nan 0.000 0.515 229 I N 1.799 122.376 120.570 0.012 0.000 2.286 229 I HA -0.284 3.879 4.170 -0.012 0.000 0.248 229 I C 1.689 177.814 176.117 0.013 0.000 1.115 229 I CA 1.064 62.372 61.300 0.012 0.000 1.392 229 I CB 0.326 38.331 38.000 0.010 0.000 1.065 229 I HN 0.311 nan 8.210 nan 0.000 0.418 230 Q N -0.033 119.774 119.800 0.011 0.000 2.050 230 Q HA -0.180 4.153 4.340 -0.012 0.000 0.202 230 Q C 2.168 178.174 176.000 0.010 0.000 0.980 230 Q CA 2.250 58.059 55.803 0.009 0.000 0.840 230 Q CB -0.753 27.989 28.738 0.008 0.000 0.898 230 Q HN 0.494 nan 8.270 nan 0.000 0.424 231 T N 1.635 116.195 114.554 0.011 0.000 2.777 231 T HA -0.075 4.268 4.350 -0.012 0.000 0.266 231 T C 1.962 176.669 174.700 0.011 0.000 1.040 231 T CA 1.301 63.408 62.100 0.011 0.000 1.141 231 T CB -0.244 68.632 68.868 0.014 0.000 0.868 231 T HN 0.418 nan 8.240 nan 0.000 0.444 232 A N 1.472 124.303 122.820 0.018 0.000 1.877 232 A HA -0.188 4.124 4.320 -0.012 0.000 0.216 232 A C 2.289 179.887 177.584 0.023 0.000 1.186 232 A CA 1.592 53.645 52.037 0.028 0.000 0.620 232 A CB -0.662 18.360 19.000 0.037 0.000 0.822 232 A HN 0.541 nan 8.150 nan 0.000 0.443 233 Q N -0.527 119.284 119.800 0.019 0.000 2.084 233 Q HA -0.186 4.147 4.340 -0.012 0.000 0.202 233 Q C 2.141 178.144 176.000 0.006 0.000 0.978 233 Q CA 1.769 57.581 55.803 0.016 0.000 0.844 233 Q CB -0.196 28.551 28.738 0.014 0.000 0.898 233 Q HN 0.651 nan 8.270 nan 0.000 0.426 234 K N 0.494 120.895 120.400 0.002 0.000 2.057 234 K HA -0.112 4.200 4.320 -0.012 0.000 0.207 234 K C 2.072 178.659 176.600 -0.022 0.000 1.049 234 K CA 0.973 57.257 56.287 -0.005 0.000 0.931 234 K CB -0.081 32.419 32.500 -0.001 0.000 0.714 234 K HN 0.132 nan 8.250 nan 0.000 0.440 235 L N 0.618 121.822 121.223 -0.032 0.000 2.046 235 L HA -0.239 4.094 4.340 -0.012 0.000 0.208 235 L C 2.692 179.495 176.870 -0.113 0.000 1.077 235 L CA 1.165 55.956 54.840 -0.082 0.000 0.747 235 L CB -0.321 41.682 42.059 -0.093 0.000 0.896 235 L HN 0.208 nan 8.230 nan 0.000 0.432 236 Q N -0.263 119.505 119.800 -0.054 0.000 2.124 236 Q HA -0.170 4.163 4.340 -0.012 0.000 0.202 236 Q C 2.060 178.046 176.000 -0.022 0.000 0.977 236 Q CA 2.261 58.049 55.803 -0.025 0.000 0.850 236 Q CB -0.274 28.494 28.738 0.050 0.000 0.901 236 Q HN 0.333 nan 8.270 nan 0.000 0.429 237 T N 0.981 115.526 114.554 -0.016 0.000 2.684 237 T HA -0.140 4.203 4.350 -0.012 0.000 0.267 237 T C 1.372 176.058 174.700 -0.024 0.000 1.036 237 T CA 1.448 63.541 62.100 -0.010 0.000 1.148 237 T CB -0.202 68.663 68.868 -0.005 0.000 0.863 237 T HN 0.324 nan 8.240 nan 0.000 0.436 238 E N 0.589 120.762 120.200 -0.044 0.000 2.077 238 E HA -0.084 4.259 4.350 -0.012 0.000 0.193 238 E C 2.587 179.142 176.600 -0.075 0.000 0.989 238 E CA 0.693 57.062 56.400 -0.051 0.000 0.800 238 E CB -0.753 28.913 29.700 -0.056 0.000 0.746 238 E HN 0.507 nan 8.360 nan 0.000 0.452 239 C N 1.073 120.297 119.300 -0.126 0.000 2.413 239 C HA -0.106 4.346 4.460 -0.012 0.000 0.276 239 C C 2.409 177.390 174.990 -0.016 0.000 1.248 239 C CA 0.682 59.626 59.018 -0.123 0.000 1.742 239 C CB -1.342 26.266 27.740 -0.219 0.000 2.017 239 C HN 0.508 nan 8.230 nan 0.000 0.481 240 N N 0.230 118.929 118.700 -0.001 0.000 2.270 240 N HA -0.109 4.624 4.740 -0.012 0.000 0.181 240 N C 1.728 177.243 175.510 0.008 0.000 1.016 240 N CA 0.784 53.846 53.050 0.021 0.000 0.870 240 N CB -0.104 38.398 38.487 0.025 0.000 0.979 240 N HN 0.597 nan 8.380 nan 0.000 0.431 241 K N 0.711 121.110 120.400 -0.002 0.000 2.063 241 K HA -0.100 4.212 4.320 -0.012 0.000 0.208 241 K C 2.010 178.610 176.600 -0.001 0.000 1.048 241 K CA 0.973 57.259 56.287 -0.001 0.000 0.928 241 K CB -0.092 32.406 32.500 -0.002 0.000 0.713 241 K HN 0.005 nan 8.250 nan 0.000 0.442 242 V N 1.583 121.497 119.914 -0.000 0.000 2.307 242 V HA -0.220 3.893 4.120 -0.012 0.000 0.245 242 V C 2.144 178.244 176.094 0.010 0.000 1.045 242 V CA 1.574 63.878 62.300 0.006 0.000 1.024 242 V CB -0.342 31.484 31.823 0.005 0.000 0.651 242 V HN 0.263 nan 8.190 nan 0.000 0.449 243 I N 0.182 120.766 120.570 0.023 0.000 2.286 243 I HA -0.235 3.928 4.170 -0.012 0.000 0.248 243 I C 2.243 178.359 176.117 -0.002 0.000 1.115 243 I CA 1.440 62.757 61.300 0.027 0.000 1.392 243 I CB -0.517 37.516 38.000 0.055 0.000 1.065 243 I HN 0.315 nan 8.210 nan 0.000 0.418 244 D N 0.765 121.161 120.400 -0.007 0.000 2.116 244 D HA -0.218 4.415 4.640 -0.012 0.000 0.193 244 D C 1.985 178.255 176.300 -0.050 0.000 0.998 244 D CA 1.278 55.264 54.000 -0.024 0.000 0.836 244 D CB -0.398 40.392 40.800 -0.017 0.000 0.951 244 D HN 0.192 nan 8.370 nan 0.000 0.449 245 L N 0.461 121.654 121.223 -0.050 0.000 2.017 245 L HA -0.089 4.244 4.340 -0.012 0.000 0.208 245 L C 2.112 178.908 176.870 -0.123 0.000 1.073 245 L CA 1.429 56.216 54.840 -0.088 0.000 0.745 245 L CB -0.598 41.431 42.059 -0.050 0.000 0.894 245 L HN 0.036 nan 8.230 nan 0.000 0.432 246 L N -0.951 120.232 121.223 -0.068 0.000 2.131 246 L HA -0.222 4.111 4.340 -0.012 0.000 0.210 246 L C 2.518 179.336 176.870 -0.087 0.000 1.092 246 L CA 1.321 56.124 54.840 -0.062 0.000 0.759 246 L CB -0.496 41.555 42.059 -0.012 0.000 0.903 246 L HN 0.296 nan 8.230 nan 0.000 0.435 247 I N -0.202 120.322 120.570 -0.077 0.000 2.315 247 I HA -0.282 3.881 4.170 -0.012 0.000 0.248 247 I C 2.673 178.727 176.117 -0.105 0.000 1.117 247 I CA 1.151 62.406 61.300 -0.076 0.000 1.404 247 I CB -0.226 37.743 38.000 -0.052 0.000 1.071 247 I HN 0.231 nan 8.210 nan 0.000 0.419 248 K N 0.784 121.089 120.400 -0.159 0.000 2.057 248 K HA -0.209 4.104 4.320 -0.012 0.000 0.207 248 K C 2.074 178.455 176.600 -0.365 0.000 1.049 248 K CA 2.141 58.278 56.287 -0.249 0.000 0.931 248 K CB -0.084 32.206 32.500 -0.350 0.000 0.714 248 K HN 0.425 nan 8.250 nan 0.000 0.440 249 T N -2.877 111.441 114.554 -0.394 0.000 3.067 249 T HA 0.203 4.545 4.350 -0.012 0.000 0.261 249 T C 0.685 175.343 174.700 -0.069 0.000 1.110 249 T CA 0.277 62.194 62.100 -0.305 0.000 1.113 249 T CB 0.137 68.874 68.868 -0.218 0.000 0.917 249 T HN 0.370 nan 8.240 nan 0.000 0.499 250 G N 0.151 108.903 108.800 -0.080 0.000 3.338 250 G HA2 -0.042 3.910 3.960 -0.012 0.000 0.686 250 G HA3 -0.042 3.910 3.960 -0.012 0.000 0.686 250 G C 0.182 175.024 174.900 -0.097 0.000 1.053 250 G CA -0.496 44.565 45.100 -0.064 0.000 0.852 250 G HN 0.243 nan 8.290 nan 0.000 0.545 251 V N 3.485 123.300 119.914 -0.166 0.000 2.255 251 V HA -0.047 4.066 4.120 -0.012 0.000 0.243 251 V C 2.674 178.769 176.094 0.003 0.000 1.038 251 V CA 2.594 64.830 62.300 -0.106 0.000 1.008 251 V CB -0.818 30.931 31.823 -0.124 0.000 0.645 251 V HN 0.700 nan 8.190 nan 0.000 0.449 252 F N 1.639 121.518 119.950 -0.119 0.000 2.102 252 F HA -0.139 4.381 4.527 -0.011 0.000 0.298 252 F C 2.651 178.361 175.800 -0.150 0.000 1.105 252 F CA 1.711 59.611 58.000 -0.166 0.000 1.239 252 F CB -1.325 37.499 39.000 -0.294 0.000 0.991 252 F HN 0.230 nan 8.300 nan 0.000 0.474 253 R N 0.325 120.825 120.500 -0.000 0.000 2.115 253 R HA 0.021 4.354 4.340 -0.012 0.000 0.230 253 R C 2.418 178.726 176.300 0.013 0.000 1.111 253 R CA 1.360 57.454 56.100 -0.011 0.000 0.976 253 R CB -1.524 28.764 30.300 -0.020 0.000 0.870 253 R HN 0.275 nan 8.270 nan 0.000 0.445 254 G N 2.110 110.919 108.800 0.015 0.000 2.418 254 G HA2 -0.199 3.753 3.960 -0.012 0.000 0.217 254 G HA3 -0.199 3.753 3.960 -0.012 0.000 0.217 254 G C 1.552 176.481 174.900 0.048 0.000 1.158 254 G CA 0.732 45.850 45.100 0.031 0.000 0.771 254 G HN 0.176 nan 8.290 nan 0.000 0.545 255 L N -0.045 121.209 121.223 0.053 0.000 2.017 255 L HA -0.078 4.254 4.340 -0.012 0.000 0.208 255 L C 2.986 179.877 176.870 0.035 0.000 1.073 255 L CA 1.431 56.306 54.840 0.058 0.000 0.745 255 L CB -0.280 41.820 42.059 0.068 0.000 0.894 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 K N -0.847 119.561 120.400 0.013 0.000 2.147 256 K HA -0.124 4.189 4.320 -0.012 0.000 0.205 256 K C 2.046 178.631 176.600 -0.025 0.000 1.049 256 K CA 1.679 57.954 56.287 -0.020 0.000 0.936 256 K CB -0.218 32.261 32.500 -0.035 0.000 0.722 256 K HN 0.296 nan 8.250 nan 0.000 0.446 257 T N 0.865 115.410 114.554 -0.016 0.000 2.812 257 T HA -0.083 4.260 4.350 -0.012 0.000 0.264 257 T C 2.009 176.719 174.700 0.016 0.000 1.042 257 T CA 0.962 63.032 62.100 -0.050 0.000 1.140 257 T CB -0.116 68.757 68.868 0.008 0.000 0.870 257 T HN -0.066 nan 8.240 nan 0.000 0.445 258 V N 1.671 121.651 119.914 0.110 0.000 2.332 258 V HA -0.145 3.968 4.120 -0.012 0.000 0.248 258 V C 2.468 178.617 176.094 0.091 0.000 1.055 258 V CA 1.552 63.953 62.300 0.169 0.000 1.038 258 V CB -0.672 31.234 31.823 0.139 0.000 0.651 258 V HN 0.430 nan 8.190 nan 0.000 0.450 259 L N -0.732 120.500 121.223 0.015 0.000 2.131 259 L HA -0.199 4.134 4.340 -0.012 0.000 0.210 259 L C 2.570 179.384 176.870 -0.094 0.000 1.092 259 L CA 1.768 56.557 54.840 -0.084 0.000 0.759 259 L CB -0.822 41.180 42.059 -0.094 0.000 0.903 259 L HN 0.498 nan 8.230 nan 0.000 0.435 260 H N -0.520 118.443 119.070 -0.177 0.000 2.321 260 H HA -0.221 4.328 4.556 -0.012 0.000 0.300 260 H C 2.043 177.261 175.328 -0.182 0.000 1.087 260 H CA 2.010 57.918 56.048 -0.234 0.000 1.319 260 H CB 0.066 29.611 29.762 -0.362 0.000 1.379 260 H HN 0.267 nan 8.280 nan 0.000 0.501 261 Y N 0.199 120.444 120.300 -0.092 0.000 2.509 261 Y HA -0.043 4.500 4.550 -0.012 0.000 0.293 261 Y C 2.396 178.224 175.900 -0.121 0.000 1.133 261 Y CA 0.592 58.613 58.100 -0.131 0.000 1.283 261 Y CB -0.152 38.300 38.460 -0.013 0.000 1.001 261 Y HN 0.221 nan 8.280 nan 0.000 0.555 262 M N -0.777 118.824 119.600 0.001 0.000 2.563 262 M HA 0.032 4.505 4.480 -0.012 0.000 0.231 262 M C -0.204 176.007 176.300 -0.148 0.000 1.136 262 M CA 0.629 55.886 55.300 -0.070 0.000 1.026 262 M CB 0.044 32.552 32.600 -0.154 0.000 1.597 262 M HN 0.017 nan 8.290 nan 0.000 0.495 263 D N -1.174 119.128 120.400 -0.163 0.000 2.981 263 D HA -0.145 4.488 4.640 -0.012 0.000 0.223 263 D C 0.592 176.797 176.300 -0.160 0.000 1.151 263 D CA 0.220 54.126 54.000 -0.156 0.000 0.827 263 D CB -1.023 39.719 40.800 -0.097 0.000 1.101 263 D HN 0.191 nan 8.370 nan 0.000 0.426 264 V N -1.358 118.430 119.914 -0.211 0.000 2.690 264 V HA 0.131 4.244 4.120 -0.012 0.000 0.240 264 V C 1.071 177.094 176.094 -0.119 0.000 1.078 264 V CA 0.497 62.667 62.300 -0.217 0.000 1.102 264 V CB 0.651 32.218 31.823 -0.427 0.000 0.800 264 V HN 0.076 nan 8.190 nan 0.000 0.479 265 V N 0.831 120.693 119.914 -0.087 0.000 2.370 265 V HA 0.281 4.393 4.120 -0.012 0.000 0.283 265 V C 1.191 177.329 176.094 0.074 0.000 1.023 265 V CA 0.189 62.471 62.300 -0.029 0.000 0.857 265 V CB 1.289 33.087 31.823 -0.043 0.000 0.985 265 V HN 0.339 nan 8.190 nan 0.000 0.443 266 S N 3.704 119.434 115.700 0.050 0.000 2.368 266 S HA -0.029 4.434 4.470 -0.012 0.000 0.225 266 S C 0.576 175.222 174.600 0.076 0.000 1.030 266 S CA 1.030 59.287 58.200 0.095 0.000 0.999 266 S CB 0.134 63.353 63.200 0.033 0.000 0.844 266 S HN 0.549 nan 8.310 nan 0.000 0.459 267 V N 3.066 122.959 119.914 -0.034 0.000 2.447 267 V HA 0.298 4.411 4.120 -0.012 0.000 0.292 267 V C -2.386 173.624 176.094 -0.141 0.000 1.021 267 V CA -1.500 60.719 62.300 -0.136 0.000 0.850 267 V CB 1.990 33.782 31.823 -0.051 0.000 1.005 267 V HN 0.106 nan 8.190 nan 0.000 0.426 268 P HA 0.213 nan 4.420 nan 0.000 0.243 268 P C -0.170 177.089 177.300 -0.069 0.000 1.668 268 P CA 0.001 63.005 63.100 -0.161 0.000 0.898 268 P CB 0.229 31.780 31.700 -0.248 0.000 1.637 269 L N -0.111 121.106 121.223 -0.011 0.000 2.334 269 L HA 0.307 4.639 4.340 -0.012 0.000 0.277 269 L C 0.923 177.885 176.870 0.154 0.000 1.075 269 L CA -0.691 54.181 54.840 0.054 0.000 0.804 269 L CB 0.962 43.057 42.059 0.060 0.000 1.174 269 L HN 0.042 nan 8.230 nan 0.000 0.438 270 C N 1.532 120.906 119.300 0.123 0.000 2.396 270 C HA 0.398 4.851 4.460 -0.012 0.000 0.359 270 C C 0.822 175.898 174.990 0.144 0.000 1.307 270 C CA -0.751 58.370 59.018 0.171 0.000 2.392 270 C CB 0.963 28.644 27.740 -0.099 0.000 2.245 270 C HN 0.731 nan 8.230 nan 0.000 0.615 271 R N 0.999 121.542 120.500 0.071 0.000 2.490 271 R HA 0.206 4.539 4.340 -0.012 0.000 0.278 271 R C -0.153 176.218 176.300 0.118 0.000 1.069 271 R CA -0.455 55.574 56.100 -0.119 0.000 1.080 271 R CB 0.526 30.584 30.300 -0.403 0.000 1.030 271 R HN 0.550 nan 8.270 nan 0.000 0.491 272 K N 3.107 123.518 120.400 0.018 0.000 2.489 272 K HA 0.020 4.333 4.320 -0.012 0.000 0.278 272 K C -1.607 174.989 176.600 -0.007 0.000 1.000 272 K CA -0.937 55.364 56.287 0.024 0.000 1.012 272 K CB 0.466 32.960 32.500 -0.010 0.000 0.903 272 K HN 0.464 nan 8.250 nan 0.000 0.485 273 P HA 0.086 nan 4.420 nan 0.000 0.257 273 P C -0.261 176.994 177.300 -0.076 0.000 1.281 273 P CA -0.180 62.870 63.100 -0.084 0.000 0.826 273 P CB 0.161 31.786 31.700 -0.126 0.000 1.237 274 F N 1.493 121.459 119.950 0.026 0.000 2.608 274 F HA 0.263 4.783 4.527 -0.012 0.000 0.380 274 F C 1.868 177.682 175.800 0.024 0.000 1.083 274 F CA 0.543 58.564 58.000 0.035 0.000 1.266 274 F CB -0.040 39.002 39.000 0.070 0.000 1.076 274 F HN -0.066 nan 8.300 nan 0.000 0.574 275 G N 3.533 112.458 108.800 0.210 0.000 2.557 275 G HA2 0.571 4.524 3.960 -0.012 0.000 0.292 275 G HA3 0.571 4.524 3.960 -0.012 0.000 0.292 275 G C -2.548 172.428 174.900 0.127 0.000 1.237 275 G CA -1.278 43.900 45.100 0.130 0.000 0.978 275 G HN 0.423 nan 8.290 nan 0.000 0.498 276 P HA 0.248 nan 4.420 nan 0.000 0.276 276 P C -0.118 177.231 177.300 0.081 0.000 1.261 276 P CA -0.434 62.706 63.100 0.066 0.000 0.800 276 P CB 0.978 32.703 31.700 0.042 0.000 1.066 277 V N 1.538 121.499 119.914 0.078 0.000 2.655 277 V HA -0.027 4.086 4.120 -0.012 0.000 0.300 277 V C 1.113 177.281 176.094 0.123 0.000 1.044 277 V CA 0.186 62.561 62.300 0.124 0.000 1.095 277 V CB -0.203 31.698 31.823 0.130 0.000 0.952 277 V HN 0.613 nan 8.190 nan 0.000 0.485 278 D N 3.982 124.479 120.400 0.162 0.000 2.487 278 D HA -0.041 4.592 4.640 -0.012 0.000 0.243 278 D C 1.244 177.547 176.300 0.004 0.000 1.154 278 D CA -0.013 54.012 54.000 0.041 0.000 0.876 278 D CB 1.031 41.789 40.800 -0.070 0.000 1.161 278 D HN 0.569 nan 8.370 nan 0.000 0.478 279 E N 3.453 123.643 120.200 -0.016 0.000 2.171 279 E HA -0.248 4.095 4.350 -0.012 0.000 0.197 279 E C 1.778 178.356 176.600 -0.037 0.000 0.997 279 E CA 1.034 57.434 56.400 0.000 0.000 0.810 279 E CB -0.093 29.604 29.700 -0.005 0.000 0.738 279 E HN 0.703 nan 8.360 nan 0.000 0.467 280 K N -0.212 120.088 120.400 -0.166 0.000 2.280 280 K HA -0.146 4.167 4.320 -0.012 0.000 0.202 280 K C 1.276 177.784 176.600 -0.154 0.000 1.047 280 K CA 1.161 57.318 56.287 -0.216 0.000 0.942 280 K CB -0.244 32.046 32.500 -0.350 0.000 0.739 280 K HN 0.109 nan 8.250 nan 0.000 0.457 281 Y N 1.275 121.602 120.300 0.045 0.000 2.482 281 Y HA 0.215 4.758 4.550 -0.012 0.000 0.270 281 Y C 1.793 177.736 175.900 0.071 0.000 1.152 281 Y CA -0.411 57.719 58.100 0.051 0.000 1.292 281 Y CB -0.048 38.443 38.460 0.051 0.000 1.070 281 Y HN -0.075 nan 8.280 nan 0.000 0.528 282 L N 0.243 121.592 121.223 0.209 0.000 2.046 282 L HA -0.139 4.194 4.340 -0.012 0.000 0.208 282 L C -0.385 176.557 176.870 0.119 0.000 1.077 282 L CA 1.164 56.135 54.840 0.218 0.000 0.747 282 L CB -1.642 40.549 42.059 0.221 0.000 0.896 282 L HN 0.135 nan 8.230 nan 0.000 0.432 283 P HA -0.172 nan 4.420 nan 0.000 0.215 283 P C 1.311 178.615 177.300 0.007 0.000 1.153 283 P CA 1.296 64.396 63.100 -0.000 0.000 0.853 283 P CB 0.078 31.786 31.700 0.013 0.000 0.788 284 E N -0.690 119.551 120.200 0.068 0.000 2.077 284 E HA -0.135 4.208 4.350 -0.012 0.000 0.193 284 E C 1.971 178.607 176.600 0.060 0.000 0.989 284 E CA 0.889 57.328 56.400 0.065 0.000 0.800 284 E CB -0.601 29.158 29.700 0.098 0.000 0.746 284 E HN 0.221 nan 8.360 nan 0.000 0.452 285 L N 0.763 122.049 121.223 0.105 0.000 2.093 285 L HA -0.159 4.174 4.340 -0.012 0.000 0.208 285 L C 2.555 179.491 176.870 0.109 0.000 1.085 285 L CA 1.044 55.975 54.840 0.152 0.000 0.755 285 L CB -0.250 41.964 42.059 0.257 0.000 0.904 285 L HN 0.033 nan 8.230 nan 0.000 0.435 286 K N 0.413 120.739 120.400 -0.124 0.000 2.057 286 K HA -0.149 4.164 4.320 -0.012 0.000 0.206 286 K C 2.158 178.650 176.600 -0.180 0.000 1.050 286 K CA 1.238 57.234 56.287 -0.485 0.000 0.935 286 K CB -0.060 31.901 32.500 -0.897 0.000 0.715 286 K HN 0.244 nan 8.250 nan 0.000 0.439 287 A N 1.182 123.944 122.820 -0.097 0.000 1.930 287 A HA -0.131 4.182 4.320 -0.012 0.000 0.217 287 A C 2.008 179.595 177.584 0.005 0.000 1.175 287 A CA 1.212 53.225 52.037 -0.040 0.000 0.627 287 A CB -0.568 18.420 19.000 -0.020 0.000 0.815 287 A HN 0.388 nan 8.150 nan 0.000 0.443 288 L N -0.092 121.149 121.223 0.029 0.000 2.017 288 L HA -0.059 4.274 4.340 -0.012 0.000 0.208 288 L C 2.627 179.551 176.870 0.089 0.000 1.073 288 L CA 2.254 57.130 54.840 0.061 0.000 0.745 288 L CB -0.945 41.155 42.059 0.069 0.000 0.894 288 L HN 0.331 nan 8.230 nan 0.000 0.432 289 A N -1.010 121.870 122.820 0.100 0.000 1.908 289 A HA -0.281 4.032 4.320 -0.012 0.000 0.218 289 A C 2.190 179.834 177.584 0.101 0.000 1.181 289 A CA 1.951 54.066 52.037 0.131 0.000 0.627 289 A CB -0.648 18.459 19.000 0.177 0.000 0.818 289 A HN 0.674 nan 8.150 nan 0.000 0.445 290 Q N -1.001 118.828 119.800 0.048 0.000 2.096 290 Q HA -0.260 4.073 4.340 -0.012 0.000 0.204 290 Q C 2.385 178.417 176.000 0.054 0.000 0.982 290 Q CA 1.726 57.550 55.803 0.035 0.000 0.850 290 Q CB -0.227 28.509 28.738 -0.004 0.000 0.901 290 Q HN 0.857 nan 8.270 nan 0.000 0.422 291 Q N 0.764 120.600 119.800 0.061 0.000 2.061 291 Q HA -0.199 4.134 4.340 -0.012 0.000 0.204 291 Q C 2.065 178.135 176.000 0.117 0.000 0.984 291 Q CA 1.271 57.118 55.803 0.073 0.000 0.846 291 Q CB -0.073 28.706 28.738 0.068 0.000 0.902 291 Q HN 0.407 nan 8.270 nan 0.000 0.421 292 L N -0.082 121.243 121.223 0.170 0.000 2.093 292 L HA -0.175 4.157 4.340 -0.012 0.000 0.208 292 L C 2.652 179.660 176.870 0.230 0.000 1.085 292 L CA 0.871 55.890 54.840 0.298 0.000 0.755 292 L CB -0.320 41.966 42.059 0.379 0.000 0.904 292 L HN 0.354 nan 8.230 nan 0.000 0.435 293 M N -0.786 118.909 119.600 0.159 0.000 2.117 293 M HA -0.241 4.232 4.480 -0.012 0.000 0.262 293 M C 2.352 178.664 176.300 0.021 0.000 1.065 293 M CA 1.655 57.009 55.300 0.091 0.000 1.114 293 M CB -0.338 32.312 32.600 0.083 0.000 1.361 293 M HN 0.187 nan 8.290 nan 0.000 0.408 294 Q N 0.901 120.718 119.800 0.030 0.000 2.123 294 Q HA -0.175 4.158 4.340 -0.012 0.000 0.199 294 Q C 1.697 177.684 176.000 -0.022 0.000 0.966 294 Q CA 1.755 57.560 55.803 0.002 0.000 0.845 294 Q CB -0.145 28.601 28.738 0.014 0.000 0.907 294 Q HN 0.562 nan 8.270 nan 0.000 0.439 295 E N -0.807 119.397 120.200 0.005 0.000 2.072 295 E HA -0.117 4.225 4.350 -0.012 0.000 0.191 295 E C 0.654 177.142 176.600 -0.187 0.000 0.985 295 E CA 1.113 57.507 56.400 -0.011 0.000 0.801 295 E CB 0.131 29.918 29.700 0.145 0.000 0.750 295 E HN 0.284 nan 8.360 nan 0.000 0.452 296 R N 0.000 120.302 120.500 -0.330 0.000 2.786 296 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 296 R CA 0.000 55.740 56.100 -0.599 0.000 0.921 296 R CB 0.000 29.489 30.300 -1.352 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535