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 2aa3_1_C DATA FIRST_RESID 18 DATA SEQUENCE TPKPKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDVVKN MPQGKALDTS DATA SEQUENCE HSNVMYSNCK VTGSXNSYDD LKGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNLCNAFIIV VTNPVDVMVQ LLFEHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NALIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDEEXVEG IFDRTVNTAL EIVNLLASPY VAPAAAIIEM AESYLKDIKK DATA SEQUENCE VLVCSTLLEG QYGHSNXIFG GTPLVIGGTG VEXQVIELQL NAEEKTKFDE DATA SEQUENCE AVAETKRMKA LIHHH 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.700 174.700 -0.000 0.000 1.109 18 T CA 0.000 62.101 62.100 0.001 0.000 1.349 18 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 19 P HA 0.585 nan 4.420 nan 0.000 0.227 19 P C -0.574 176.733 177.300 0.013 0.000 1.815 19 P CA -0.548 62.558 63.100 0.009 0.000 1.134 19 P CB 0.722 32.428 31.700 0.010 0.000 1.795 20 K N 2.196 122.603 120.400 0.012 0.000 5.705 20 K HA -0.142 4.181 4.320 0.005 0.000 0.638 20 K C -2.286 174.328 176.600 0.023 0.000 1.874 20 K CA 0.167 56.464 56.287 0.017 0.000 1.442 20 K CB -0.922 31.589 32.500 0.017 0.000 1.832 20 K HN 0.316 nan 8.250 nan 0.000 0.290 21 P HA 0.002 nan 4.420 nan 0.000 0.267 21 P C -0.845 176.483 177.300 0.047 0.000 1.200 21 P CA 0.067 63.194 63.100 0.045 0.000 0.772 21 P CB 0.590 32.323 31.700 0.056 0.000 0.855 22 K N 3.162 123.594 120.400 0.055 0.000 2.265 22 K HA 0.468 4.791 4.320 0.005 0.000 0.267 22 K C -0.925 175.711 176.600 0.059 0.000 0.994 22 K CA -0.517 55.799 56.287 0.048 0.000 0.860 22 K CB 0.252 32.775 32.500 0.039 0.000 1.099 22 K HN 0.376 nan 8.250 nan 0.000 0.448 23 I N 4.463 125.063 120.570 0.051 0.000 2.406 23 I HA 0.268 4.441 4.170 0.005 0.000 0.290 23 I C -0.834 175.305 176.117 0.037 0.000 0.999 23 I CA -1.187 60.145 61.300 0.054 0.000 1.124 23 I CB 2.031 40.066 38.000 0.057 0.000 1.289 23 I HN 0.216 nan 8.210 nan 0.000 0.441 24 V N 7.066 126.999 119.914 0.031 0.000 2.409 24 V HA 0.372 4.495 4.120 0.005 0.000 0.291 24 V C 0.031 176.143 176.094 0.030 0.000 1.020 24 V CA -0.604 61.711 62.300 0.025 0.000 0.848 24 V CB 1.721 33.543 31.823 -0.002 0.000 0.990 24 V HN 0.486 nan 8.190 nan 0.000 0.430 25 L N 5.385 126.635 121.223 0.045 0.000 2.282 25 L HA 0.362 4.705 4.340 0.005 0.000 0.287 25 L C -0.147 176.783 176.870 0.100 0.000 1.075 25 L CA -0.479 54.389 54.840 0.047 0.000 0.839 25 L CB 1.099 43.175 42.059 0.028 0.000 1.219 25 L HN 0.403 nan 8.230 nan 0.000 0.434 26 V N 3.470 123.448 119.914 0.107 0.000 2.352 26 V HA 0.482 4.605 4.120 0.005 0.000 0.253 26 V C 0.837 177.028 176.094 0.161 0.000 1.083 26 V CA -0.025 62.410 62.300 0.225 0.000 0.993 26 V CB -0.020 31.895 31.823 0.154 0.000 1.111 26 V HN 1.008 nan 8.190 nan 0.000 0.490 27 G N 3.683 112.556 108.800 0.122 0.000 3.435 27 G HA2 -0.058 3.905 3.960 0.005 0.000 0.683 27 G HA3 -0.058 3.905 3.960 0.005 0.000 0.683 27 G C -0.242 174.633 174.900 -0.041 0.000 1.189 27 G CA -0.376 44.722 45.100 -0.004 0.000 1.069 27 G HN 0.598 nan 8.290 nan 0.000 0.508 28 S N 1.350 116.995 115.700 -0.091 0.000 2.592 28 S HA 0.579 5.052 4.470 0.005 0.000 0.243 28 S C 1.278 175.804 174.600 -0.123 0.000 1.160 28 S CA 0.241 58.384 58.200 -0.095 0.000 1.145 28 S CB 0.750 63.888 63.200 -0.103 0.000 0.909 28 S HN 1.342 nan 8.310 nan 0.000 0.487 29 G N 1.495 110.214 108.800 -0.135 0.000 2.975 29 G HA2 0.308 4.271 3.960 0.005 0.000 0.159 29 G HA3 0.308 4.271 3.960 0.005 0.000 0.159 29 G C 1.090 175.866 174.900 -0.207 0.000 1.525 29 G CA -0.248 44.748 45.100 -0.173 0.000 1.075 29 G HN 0.200 nan 8.290 nan 0.000 0.574 30 M N -0.202 119.227 119.600 -0.286 0.000 2.080 30 M HA 0.026 4.509 4.480 0.005 0.000 0.260 30 M C 2.600 178.738 176.300 -0.270 0.000 1.068 30 M CA 1.169 56.176 55.300 -0.488 0.000 1.109 30 M CB -1.311 30.831 32.600 -0.762 0.000 1.342 30 M HN 0.382 nan 8.290 nan 0.000 0.405 31 I N -0.599 119.902 120.570 -0.115 0.000 2.163 31 I HA -0.182 3.991 4.170 0.005 0.000 0.240 31 I C 2.566 178.668 176.117 -0.024 0.000 1.081 31 I CA 1.350 62.648 61.300 -0.004 0.000 1.353 31 I CB -1.200 36.800 38.000 -0.001 0.000 1.054 31 I HN 0.332 nan 8.210 nan 0.000 0.407 32 G N 0.837 109.604 108.800 -0.055 0.000 2.505 32 G HA2 -0.191 3.772 3.960 0.005 0.000 0.220 32 G HA3 -0.191 3.772 3.960 0.005 0.000 0.220 32 G C 1.080 175.953 174.900 -0.046 0.000 1.145 32 G CA 0.876 45.948 45.100 -0.046 0.000 0.761 32 G HN 0.508 nan 8.290 nan 0.000 0.571 36 M N 0.981 120.589 119.600 0.013 0.000 2.080 36 M HA -0.174 4.309 4.480 0.005 0.000 0.260 36 M C 2.315 178.618 176.300 0.004 0.000 1.068 36 M CA 2.651 57.956 55.300 0.009 0.000 1.109 36 M CB -0.408 32.196 32.600 0.007 0.000 1.342 36 M HN 0.530 nan 8.290 nan 0.000 0.405 37 A N -0.181 122.636 122.820 -0.004 0.000 1.902 37 A HA -0.147 4.176 4.320 0.005 0.000 0.217 37 A C 2.170 179.749 177.584 -0.009 0.000 1.181 37 A CA 2.221 54.253 52.037 -0.009 0.000 0.623 37 A CB -1.148 17.839 19.000 -0.021 0.000 0.818 37 A HN 0.473 nan 8.150 nan 0.000 0.443 38 T N 0.607 115.156 114.554 -0.009 0.000 2.684 38 T HA -0.112 4.241 4.350 0.005 0.000 0.267 38 T C 1.798 176.493 174.700 -0.008 0.000 1.036 38 T CA 1.542 63.636 62.100 -0.009 0.000 1.148 38 T CB -0.381 68.485 68.868 -0.004 0.000 0.863 38 T HN 0.372 nan 8.240 nan 0.000 0.436 39 L N 0.059 121.280 121.223 -0.003 0.000 2.093 39 L HA 0.010 4.353 4.340 0.005 0.000 0.208 39 L C 2.457 179.327 176.870 -0.000 0.000 1.085 39 L CA 1.016 55.854 54.840 -0.003 0.000 0.755 39 L CB -0.595 41.465 42.059 0.002 0.000 0.904 39 L HN 0.268 nan 8.230 nan 0.000 0.435 40 I N -0.705 119.868 120.570 0.005 0.000 2.163 40 I HA -0.288 3.885 4.170 0.005 0.000 0.243 40 I C 2.458 178.578 176.117 0.005 0.000 1.085 40 I CA 1.185 62.491 61.300 0.010 0.000 1.347 40 I CB -0.281 37.728 38.000 0.015 0.000 1.044 40 I HN 0.006 nan 8.210 nan 0.000 0.408 41 V N 0.125 120.037 119.914 -0.002 0.000 2.358 41 V HA -0.256 3.867 4.120 0.005 0.000 0.246 41 V C 2.511 178.598 176.094 -0.012 0.000 1.047 41 V CA 1.556 63.853 62.300 -0.005 0.000 1.035 41 V CB -0.654 31.164 31.823 -0.010 0.000 0.658 41 V HN 0.430 nan 8.190 nan 0.000 0.452 42 Q N 0.376 120.163 119.800 -0.021 0.000 2.077 42 Q HA -0.231 4.112 4.340 0.005 0.000 0.206 42 Q C 2.117 178.098 176.000 -0.030 0.000 0.989 42 Q CA 1.672 57.452 55.803 -0.038 0.000 0.853 42 Q CB -0.336 28.379 28.738 -0.037 0.000 0.907 42 Q HN 0.594 nan 8.270 nan 0.000 0.418 43 K N 0.373 120.765 120.400 -0.013 0.000 2.444 43 K HA 0.008 4.331 4.320 0.005 0.000 0.193 43 K C 0.232 176.836 176.600 0.007 0.000 1.024 43 K CA -0.033 56.253 56.287 -0.003 0.000 1.077 43 K CB 0.162 32.664 32.500 0.004 0.000 0.833 43 K HN 0.092 nan 8.250 nan 0.000 0.517 44 N N 1.064 119.768 118.700 0.008 0.000 2.727 44 N HA -0.188 4.555 4.740 0.005 0.000 0.249 44 N C 0.089 175.610 175.510 0.019 0.000 1.048 44 N CA 0.354 53.414 53.050 0.017 0.000 0.714 44 N CB -1.318 37.185 38.487 0.026 0.000 0.959 44 N HN 0.235 nan 8.380 nan 0.000 0.544 45 L N -2.033 119.202 121.223 0.020 0.000 2.270 45 L HA 0.305 4.648 4.340 0.005 0.000 0.210 45 L C 1.511 178.399 176.870 0.030 0.000 1.104 45 L CA 0.842 55.697 54.840 0.026 0.000 0.804 45 L CB -0.079 41.999 42.059 0.033 0.000 0.937 45 L HN 0.441 nan 8.230 nan 0.000 0.450 46 G N -1.566 107.251 108.800 0.029 0.000 2.338 46 G HA2 0.125 4.088 3.960 0.005 0.000 0.295 46 G HA3 0.125 4.088 3.960 0.005 0.000 0.295 46 G C -1.730 173.186 174.900 0.025 0.000 1.461 46 G CA -0.825 44.293 45.100 0.031 0.000 0.817 46 G HN -0.219 nan 8.290 nan 0.000 0.556 50 V N 5.309 125.236 119.914 0.020 0.000 2.370 50 V HA 0.493 4.616 4.120 0.005 0.000 0.283 50 V C 0.150 176.268 176.094 0.041 0.000 1.023 50 V CA -0.359 61.957 62.300 0.028 0.000 0.857 50 V CB 1.699 33.542 31.823 0.034 0.000 0.985 50 V HN 0.851 nan 8.190 nan 0.000 0.443 51 M N 6.188 125.803 119.600 0.026 0.000 2.111 51 M HA 0.395 4.878 4.480 0.005 0.000 0.351 51 M C -0.818 175.504 176.300 0.037 0.000 1.214 51 M CA -0.113 55.196 55.300 0.015 0.000 1.120 51 M CB 0.558 33.141 32.600 -0.028 0.000 1.443 51 M HN 0.626 nan 8.290 nan 0.000 0.429 52 F N 3.544 123.442 119.950 -0.088 0.000 2.404 52 F HA 0.539 5.069 4.527 0.005 0.000 0.339 52 F C -0.361 175.358 175.800 -0.135 0.000 1.105 52 F CA -0.012 57.912 58.000 -0.128 0.000 1.087 52 F CB 0.719 39.629 39.000 -0.151 0.000 1.143 52 F HN 0.495 nan 8.300 nan 0.000 0.491 53 D N 3.144 122.938 120.400 -1.011 0.000 2.599 53 D HA 0.203 4.846 4.640 0.005 0.000 0.252 53 D C 0.295 176.009 176.300 -0.977 0.000 1.232 53 D CA -0.287 53.226 54.000 -0.812 0.000 0.819 53 D CB 2.413 42.980 40.800 -0.387 0.000 1.401 53 D HN 0.443 nan 8.370 nan 0.000 0.429 54 V N -0.653 118.913 119.914 -0.579 0.000 2.951 54 V HA 0.163 4.286 4.120 0.005 0.000 0.255 54 V C 0.902 176.839 176.094 -0.261 0.000 1.088 54 V CA 0.268 62.337 62.300 -0.385 0.000 1.109 54 V CB -0.186 31.529 31.823 -0.180 0.000 0.724 54 V HN 0.261 nan 8.190 nan 0.000 0.471 55 V N 2.650 122.420 119.914 -0.240 0.000 2.479 55 V HA 0.128 4.251 4.120 0.005 0.000 0.281 55 V C 0.680 176.669 176.094 -0.175 0.000 1.031 55 V CA -0.126 62.071 62.300 -0.173 0.000 1.038 55 V CB 0.671 32.406 31.823 -0.146 0.000 0.981 55 V HN 0.518 nan 8.190 nan 0.000 0.478 56 K N 4.914 125.235 120.400 -0.131 0.000 2.326 56 K HA 0.077 4.400 4.320 0.005 0.000 0.275 56 K C 0.925 177.466 176.600 -0.098 0.000 1.018 56 K CA 0.026 56.246 56.287 -0.111 0.000 0.962 56 K CB 0.244 32.697 32.500 -0.080 0.000 0.953 56 K HN 0.825 nan 8.250 nan 0.000 0.475 57 N N 1.237 119.883 118.700 -0.091 0.000 2.292 57 N HA -0.321 4.422 4.740 0.005 0.000 0.219 57 N C 1.071 176.533 175.510 -0.080 0.000 1.011 57 N CA 1.993 54.999 53.050 -0.074 0.000 2.776 57 N CB -1.174 37.278 38.487 -0.059 0.000 0.819 57 N HN 0.697 nan 8.380 nan 0.000 0.457 58 M N 1.439 120.984 119.600 -0.093 0.000 2.110 58 M HA -0.100 4.383 4.480 0.005 0.000 0.257 58 M C -1.043 175.196 176.300 -0.101 0.000 1.071 58 M CA 2.761 58.002 55.300 -0.097 0.000 1.096 58 M CB -1.783 30.751 32.600 -0.110 0.000 1.300 58 M HN 0.149 nan 8.290 nan 0.000 0.411 59 P HA -0.148 nan 4.420 nan 0.000 0.216 59 P C 1.166 178.415 177.300 -0.084 0.000 1.150 59 P CA 1.567 64.602 63.100 -0.109 0.000 0.837 59 P CB -0.333 31.285 31.700 -0.136 0.000 0.786 60 Q N -0.117 119.636 119.800 -0.079 0.000 2.079 60 Q HA -0.041 4.302 4.340 0.005 0.000 0.200 60 Q C 2.540 178.504 176.000 -0.060 0.000 0.974 60 Q CA 2.028 57.793 55.803 -0.062 0.000 0.840 60 Q CB -1.517 27.189 28.738 -0.054 0.000 0.898 60 Q HN 0.285 nan 8.270 nan 0.000 0.430 61 G N 0.731 109.495 108.800 -0.060 0.000 2.404 61 G HA2 -0.256 3.707 3.960 0.005 0.000 0.215 61 G HA3 -0.256 3.707 3.960 0.005 0.000 0.215 61 G C 1.209 176.073 174.900 -0.060 0.000 1.174 61 G CA 0.685 45.754 45.100 -0.051 0.000 0.780 61 G HN 0.230 nan 8.290 nan 0.000 0.537 62 K N 0.612 120.972 120.400 -0.068 0.000 2.057 62 K HA 0.012 4.335 4.320 0.005 0.000 0.207 62 K C 2.911 179.463 176.600 -0.080 0.000 1.049 62 K CA 1.024 57.268 56.287 -0.071 0.000 0.931 62 K CB -0.218 32.237 32.500 -0.075 0.000 0.714 62 K HN 0.272 nan 8.250 nan 0.000 0.440 63 A N 1.312 124.083 122.820 -0.081 0.000 1.930 63 A HA -0.141 4.182 4.320 0.005 0.000 0.217 63 A C 2.072 179.574 177.584 -0.136 0.000 1.175 63 A CA 1.030 53.014 52.037 -0.088 0.000 0.627 63 A CB -0.419 18.541 19.000 -0.067 0.000 0.815 63 A HN 0.199 nan 8.150 nan 0.000 0.443 64 L N 0.396 121.533 121.223 -0.143 0.000 1.994 64 L HA -0.148 4.195 4.340 0.005 0.000 0.208 64 L C 2.050 178.640 176.870 -0.467 0.000 1.071 64 L CA 2.732 57.431 54.840 -0.234 0.000 0.745 64 L CB -0.770 41.225 42.059 -0.106 0.000 0.892 64 L HN 0.485 nan 8.230 nan 0.000 0.431 65 D N -1.282 118.983 120.400 -0.224 0.000 2.127 65 D HA -0.228 4.415 4.640 0.005 0.000 0.190 65 D C 1.902 178.105 176.300 -0.161 0.000 1.000 65 D CA 2.203 56.133 54.000 -0.116 0.000 0.839 65 D CB -0.242 40.541 40.800 -0.028 0.000 0.955 65 D HN 0.403 nan 8.370 nan 0.000 0.446 66 T N -0.681 113.791 114.554 -0.137 0.000 2.788 66 T HA -0.172 4.181 4.350 0.005 0.000 0.268 66 T C 2.062 176.692 174.700 -0.116 0.000 1.044 66 T CA 2.000 64.044 62.100 -0.093 0.000 1.139 66 T CB -0.615 68.211 68.868 -0.069 0.000 0.867 66 T HN 0.355 nan 8.240 nan 0.000 0.454 67 S N 1.678 117.254 115.700 -0.205 0.000 2.383 67 S HA -0.252 4.221 4.470 0.005 0.000 0.229 67 S C 1.698 176.236 174.600 -0.104 0.000 1.030 67 S CA 1.546 59.645 58.200 -0.169 0.000 1.002 67 S CB -0.886 62.196 63.200 -0.198 0.000 0.829 67 S HN 0.748 nan 8.310 nan 0.000 0.467 68 H N 1.961 121.031 119.070 0.001 0.000 2.421 68 H HA -0.019 4.540 4.556 0.005 0.000 0.298 68 H C 2.673 178.004 175.328 0.006 0.000 1.087 68 H CA 1.268 57.318 56.048 0.004 0.000 1.330 68 H CB -0.264 29.499 29.762 0.001 0.000 1.388 68 H HN 0.711 nan 8.280 nan 0.000 0.526 69 S N 0.606 116.358 115.700 0.087 0.000 2.507 69 S HA -0.150 4.323 4.470 0.005 0.000 0.235 69 S C 1.784 176.403 174.600 0.032 0.000 0.988 69 S CA 0.710 58.938 58.200 0.046 0.000 0.944 69 S CB -0.159 63.049 63.200 0.014 0.000 0.762 69 S HN 0.407 nan 8.310 nan 0.000 0.526 70 N N 1.660 120.384 118.700 0.039 0.000 2.137 70 N HA -0.094 4.649 4.740 0.005 0.000 0.190 70 N C 1.679 177.231 175.510 0.069 0.000 1.017 70 N CA 1.610 54.685 53.050 0.043 0.000 0.859 70 N CB -0.514 37.999 38.487 0.044 0.000 1.002 70 N HN 0.382 nan 8.380 nan 0.000 0.428 71 V N 1.508 121.471 119.914 0.082 0.000 2.261 71 V HA -0.184 3.939 4.120 0.005 0.000 0.246 71 V C 1.669 177.840 176.094 0.128 0.000 1.047 71 V CA 1.275 63.637 62.300 0.103 0.000 1.015 71 V CB -0.427 31.446 31.823 0.084 0.000 0.642 71 V HN 0.212 nan 8.190 nan 0.000 0.446 72 M N 0.276 119.919 119.600 0.072 0.000 2.858 72 M HA -0.055 4.428 4.480 0.005 0.000 0.208 72 M C -0.351 175.881 176.300 -0.114 0.000 1.013 72 M CA 1.089 56.404 55.300 0.025 0.000 1.074 72 M CB -0.968 31.627 32.600 -0.008 0.000 1.704 72 M HN 0.482 nan 8.290 nan 0.000 0.520 73 Y N -3.608 116.699 120.300 0.012 0.000 3.070 73 Y HA 0.372 4.922 4.550 0.001 0.000 0.254 73 Y C 0.334 176.240 175.900 0.010 0.000 1.070 73 Y CA -1.315 56.792 58.100 0.010 0.000 1.229 73 Y CB -0.786 37.679 38.460 0.008 0.000 1.264 73 Y HN -0.070 nan 8.280 nan 0.000 0.639 74 S N 0.886 116.661 115.700 0.126 0.000 2.747 74 S HA 0.558 5.031 4.470 0.005 0.000 0.300 74 S C -0.169 174.467 174.600 0.060 0.000 1.121 74 S CA -0.590 57.654 58.200 0.073 0.000 0.995 74 S CB 1.493 64.714 63.200 0.035 0.000 1.113 74 S HN 0.280 nan 8.310 nan 0.000 0.547 75 N N 0.840 119.565 118.700 0.043 0.000 2.716 75 N HA 0.299 5.042 4.740 0.005 0.000 0.245 75 N C -1.931 173.594 175.510 0.024 0.000 1.495 75 N CA -0.186 52.885 53.050 0.034 0.000 0.759 75 N CB 0.136 38.643 38.487 0.033 0.000 1.261 75 N HN 0.448 nan 8.380 nan 0.000 0.515 76 C N 1.860 121.172 119.300 0.020 0.000 2.298 76 C HA 0.455 4.918 4.460 0.005 0.000 0.323 76 C C 0.407 175.401 174.990 0.007 0.000 1.284 76 C CA -1.054 57.972 59.018 0.014 0.000 1.577 76 C CB 0.432 28.179 27.740 0.011 0.000 2.249 76 C HN 0.352 nan 8.230 nan 0.000 0.497 77 K N 1.966 122.370 120.400 0.007 0.000 2.401 77 K HA 0.419 4.742 4.320 0.005 0.000 0.278 77 K C -0.680 175.915 176.600 -0.008 0.000 1.018 77 K CA 0.066 56.353 56.287 -0.000 0.000 0.981 77 K CB 0.532 33.034 32.500 0.004 0.000 0.933 77 K HN 0.490 nan 8.250 nan 0.000 0.477 78 V N 2.610 122.510 119.914 -0.023 0.000 2.443 78 V HA 0.273 4.396 4.120 0.005 0.000 0.293 78 V C -0.177 175.895 176.094 -0.037 0.000 1.021 78 V CA -0.915 61.367 62.300 -0.031 0.000 0.848 78 V CB 1.404 33.198 31.823 -0.048 0.000 0.998 78 V HN 0.973 nan 8.190 nan 0.000 0.424 79 T N 1.059 115.599 114.554 -0.023 0.000 2.907 79 T HA 0.817 5.170 4.350 0.005 0.000 0.292 79 T C 0.070 174.758 174.700 -0.020 0.000 1.043 79 T CA -0.494 61.593 62.100 -0.022 0.000 1.003 79 T CB 2.061 70.924 68.868 -0.008 0.000 1.084 79 T HN 0.897 nan 8.240 nan 0.000 0.483 80 G N 0.195 108.978 108.800 -0.028 0.000 2.367 80 G HA2 0.582 4.545 3.960 0.005 0.000 0.314 80 G HA3 0.582 4.545 3.960 0.005 0.000 0.314 80 G C -0.695 174.191 174.900 -0.023 0.000 1.130 80 G CA -0.548 44.531 45.100 -0.036 0.000 0.864 80 G HN 0.905 nan 8.290 nan 0.000 0.486 84 S N -0.375 115.443 115.700 0.196 0.000 2.449 84 S HA 0.340 4.813 4.470 0.005 0.000 0.310 84 S C 0.538 175.159 174.600 0.035 0.000 1.096 84 S CA -0.477 57.820 58.200 0.160 0.000 1.095 84 S CB 0.651 63.890 63.200 0.065 0.000 1.007 84 S HN 0.246 nan 8.310 nan 0.000 0.474 85 Y N 2.600 122.807 120.300 -0.156 0.000 2.333 85 Y HA -0.142 4.411 4.550 0.005 0.000 0.290 85 Y C 1.893 177.555 175.900 -0.395 0.000 1.144 85 Y CA 1.148 58.880 58.100 -0.613 0.000 1.228 85 Y CB -0.046 37.791 38.460 -1.037 0.000 0.985 85 Y HN 0.623 nan 8.280 nan 0.000 0.542 86 D N 0.150 120.508 120.400 -0.069 0.000 2.220 86 D HA -0.210 4.433 4.640 0.005 0.000 0.198 86 D C 1.205 177.482 176.300 -0.038 0.000 1.001 86 D CA 1.587 55.568 54.000 -0.030 0.000 0.875 86 D CB -0.368 40.433 40.800 0.002 0.000 0.921 86 D HN 0.435 nan 8.370 nan 0.000 0.454 87 D N -0.249 120.116 120.400 -0.059 0.000 2.363 87 D HA 0.007 4.650 4.640 0.005 0.000 0.226 87 D C 2.030 178.292 176.300 -0.063 0.000 1.020 87 D CA -0.022 53.953 54.000 -0.042 0.000 0.892 87 D CB 0.085 40.880 40.800 -0.009 0.000 0.900 87 D HN 0.291 nan 8.370 nan 0.000 0.531 88 L N 0.301 121.464 121.223 -0.100 0.000 2.291 88 L HA -0.054 4.289 4.340 0.005 0.000 0.214 88 L C 1.294 178.151 176.870 -0.021 0.000 1.120 88 L CA 0.326 55.124 54.840 -0.070 0.000 0.799 88 L CB -0.144 41.869 42.059 -0.077 0.000 0.925 88 L HN -0.156 nan 8.230 nan 0.000 0.446 89 K N 0.570 120.963 120.400 -0.013 0.000 2.491 89 K HA 0.027 4.350 4.320 0.005 0.000 0.279 89 K C 1.098 177.706 176.600 0.012 0.000 1.026 89 K CA 0.931 57.221 56.287 0.005 0.000 1.070 89 K CB 0.124 32.628 32.500 0.007 0.000 0.887 89 K HN 0.248 nan 8.250 nan 0.000 0.481 90 G N 2.065 110.877 108.800 0.021 0.000 2.179 90 G HA2 -0.323 3.640 3.960 0.005 0.000 0.260 90 G HA3 -0.323 3.640 3.960 0.005 0.000 0.260 90 G C 0.185 175.107 174.900 0.037 0.000 0.977 90 G CA 0.116 45.233 45.100 0.029 0.000 0.641 90 G HN 0.964 nan 8.290 nan 0.000 0.533 91 A N 0.148 122.988 122.820 0.033 0.000 2.511 91 A HA 0.487 4.810 4.320 0.005 0.000 0.242 91 A C 1.196 178.824 177.584 0.073 0.000 1.069 91 A CA 0.977 53.040 52.037 0.044 0.000 0.763 91 A CB 0.268 19.284 19.000 0.026 0.000 1.001 91 A HN 0.286 nan 8.150 nan 0.000 0.498 92 D N 0.669 121.129 120.400 0.098 0.000 2.240 92 D HA 0.108 4.751 4.640 0.005 0.000 0.206 92 D C -0.082 176.337 176.300 0.199 0.000 0.963 92 D CA 1.224 55.320 54.000 0.160 0.000 0.863 92 D CB 0.428 41.329 40.800 0.168 0.000 0.973 92 D HN 0.265 nan 8.370 nan 0.000 0.501 93 V N 1.327 121.326 119.914 0.143 0.000 2.760 93 V HA 0.313 4.436 4.120 0.005 0.000 0.309 93 V C -0.417 175.707 176.094 0.050 0.000 1.077 93 V CA -0.765 61.607 62.300 0.120 0.000 0.910 93 V CB 2.937 34.865 31.823 0.175 0.000 1.008 93 V HN -0.259 nan 8.190 nan 0.000 0.424 94 V N 5.844 125.755 119.914 -0.007 0.000 2.531 94 V HA 0.577 4.700 4.120 0.005 0.000 0.301 94 V C -0.552 175.515 176.094 -0.046 0.000 1.034 94 V CA -0.413 61.875 62.300 -0.020 0.000 0.865 94 V CB 1.909 33.716 31.823 -0.027 0.000 0.995 94 V HN 0.708 nan 8.190 nan 0.000 0.424 95 I N 4.744 125.303 120.570 -0.019 0.000 2.389 95 I HA 0.481 4.654 4.170 0.005 0.000 0.288 95 I C -0.632 175.479 176.117 -0.011 0.000 0.999 95 I CA -0.769 60.514 61.300 -0.028 0.000 1.129 95 I CB 2.132 40.126 38.000 -0.010 0.000 1.288 95 I HN 0.281 nan 8.210 nan 0.000 0.444 96 V N 5.053 124.953 119.914 -0.022 0.000 2.313 96 V HA 0.238 4.361 4.120 0.005 0.000 0.278 96 V C 0.813 176.900 176.094 -0.012 0.000 1.017 96 V CA -0.252 62.049 62.300 0.002 0.000 0.823 96 V CB 1.057 32.882 31.823 0.005 0.000 1.010 96 V HN 0.931 nan 8.190 nan 0.000 0.443 97 T N 0.830 115.378 114.554 -0.011 0.000 3.040 97 T HA 0.356 4.709 4.350 0.005 0.000 0.266 97 T C 0.794 175.458 174.700 -0.061 0.000 1.005 97 T CA 0.434 62.506 62.100 -0.047 0.000 0.906 97 T CB 0.453 69.285 68.868 -0.061 0.000 1.082 97 T HN 0.725 nan 8.240 nan 0.000 0.531 98 A N 0.706 123.525 122.820 -0.001 0.000 2.546 98 A HA 0.633 4.955 4.320 0.005 0.000 0.243 98 A C 0.936 178.540 177.584 0.034 0.000 1.063 98 A CA 0.505 52.557 52.037 0.026 0.000 0.757 98 A CB -0.658 18.409 19.000 0.111 0.000 0.991 98 A HN 1.131 nan 8.150 nan 0.000 0.503 99 G N 0.188 109.010 108.800 0.036 0.000 2.325 99 G HA2 0.497 4.460 3.960 0.005 0.000 0.295 99 G HA3 0.497 4.460 3.960 0.005 0.000 0.295 99 G C 0.019 175.134 174.900 0.358 0.000 1.274 99 G CA -0.004 45.215 45.100 0.199 0.000 0.857 99 G HN 1.115 nan 8.290 nan 0.000 0.499 100 F N -0.421 119.663 119.950 0.223 0.000 2.377 100 F HA -0.328 4.202 4.527 0.005 0.000 0.616 100 F C 1.500 177.487 175.800 0.313 0.000 0.956 100 F CA 1.967 60.224 58.000 0.428 0.000 1.368 100 F CB -1.600 38.056 39.000 1.092 0.000 1.317 100 F HN 1.607 nan 8.300 nan 0.000 0.248 101 T N -0.651 114.263 114.554 0.600 0.000 1.232 101 T HA 0.124 4.477 4.350 0.005 0.000 0.705 101 T C -0.769 174.076 174.700 0.242 0.000 1.026 101 T CA 0.060 62.338 62.100 0.296 0.000 3.709 101 T CB 0.007 68.929 68.868 0.091 0.000 2.331 101 T HN 1.027 nan 8.240 nan 0.000 0.390 102 K N -0.464 119.987 120.400 0.084 0.000 2.128 102 K HA 0.846 5.169 4.320 0.005 0.000 0.254 102 K C -1.099 175.540 176.600 0.066 0.000 0.872 102 K CA 0.145 56.490 56.287 0.096 0.000 0.733 102 K CB 1.478 33.942 32.500 -0.059 0.000 1.521 102 K HN 1.739 nan 8.250 nan 0.000 0.406 106 E N 1.256 121.513 120.200 0.094 0.000 2.271 106 E HA 0.002 4.355 4.350 0.005 0.000 0.255 106 E C -0.391 176.341 176.600 0.220 0.000 1.177 106 E CA 0.417 56.886 56.400 0.115 0.000 0.946 106 E CB 0.125 29.870 29.700 0.075 0.000 1.009 106 E HN 0.402 nan 8.360 nan 0.000 0.451 107 W N 3.863 125.147 121.300 -0.027 0.000 5.121 107 W HA 0.121 4.784 4.660 0.005 0.000 0.165 107 W C 0.696 177.160 176.519 -0.092 0.000 3.238 107 W CA 0.843 58.160 57.345 -0.048 0.000 1.826 107 W CB -0.252 29.196 29.460 -0.019 0.000 1.395 107 W HN 0.637 nan 8.180 nan 0.000 0.911 108 N N -1.834 116.830 118.700 -0.060 0.000 1.901 108 N HA -0.258 4.485 4.740 0.005 0.000 0.217 108 N C 0.546 175.711 175.510 -0.575 0.000 0.803 108 N CA 1.717 54.618 53.050 -0.248 0.000 1.389 108 N CB -1.027 37.328 38.487 -0.219 0.000 1.695 108 N HN 0.149 nan 8.380 nan 0.000 0.376 109 R N -1.685 118.436 120.500 -0.632 0.000 4.395 109 R HA 0.028 4.371 4.340 0.005 0.000 0.105 109 R C -0.033 176.026 176.300 -0.402 0.000 0.749 109 R CA 0.367 56.165 56.100 -0.505 0.000 0.451 109 R CB -1.721 28.393 30.300 -0.310 0.000 1.656 109 R HN 0.521 nan 8.270 nan 0.000 0.333 110 D N 2.056 122.292 120.400 -0.274 0.000 2.248 110 D HA -0.201 4.442 4.640 0.005 0.000 0.189 110 D C 1.217 177.372 176.300 -0.243 0.000 1.011 110 D CA 2.074 55.930 54.000 -0.241 0.000 0.868 110 D CB -0.253 40.425 40.800 -0.203 0.000 0.931 110 D HN 0.310 nan 8.370 nan 0.000 0.449 111 D N -0.706 119.555 120.400 -0.230 0.000 2.263 111 D HA -0.089 4.554 4.640 0.005 0.000 0.208 111 D C 1.978 178.142 176.300 -0.227 0.000 0.971 111 D CA 0.372 54.260 54.000 -0.186 0.000 0.867 111 D CB 0.075 40.784 40.800 -0.153 0.000 0.929 111 D HN 0.297 nan 8.370 nan 0.000 0.492 112 L N 0.143 121.164 121.223 -0.337 0.000 2.509 112 L HA 0.033 4.376 4.340 0.005 0.000 0.222 112 L C 2.307 179.012 176.870 -0.276 0.000 1.123 112 L CA -0.126 54.487 54.840 -0.379 0.000 0.856 112 L CB 0.056 41.675 42.059 -0.734 0.000 0.985 112 L HN -0.021 nan 8.230 nan 0.000 0.456 113 L N 0.690 121.767 121.223 -0.244 0.000 1.990 113 L HA -0.189 4.154 4.340 0.005 0.000 0.213 113 L C -0.113 176.669 176.870 -0.148 0.000 1.072 113 L CA 1.869 56.600 54.840 -0.181 0.000 0.755 113 L CB -1.801 40.155 42.059 -0.172 0.000 0.889 113 L HN 0.244 nan 8.230 nan 0.000 0.432 114 P HA -0.175 nan 4.420 nan 0.000 0.217 114 P C 1.868 179.120 177.300 -0.080 0.000 1.150 114 P CA 1.323 64.346 63.100 -0.127 0.000 0.832 114 P CB -0.048 31.574 31.700 -0.131 0.000 0.787 115 L N 0.204 121.382 121.223 -0.074 0.000 1.989 115 L HA -0.139 4.204 4.340 0.005 0.000 0.211 115 L C 2.137 179.010 176.870 0.005 0.000 1.071 115 L CA 1.964 56.789 54.840 -0.025 0.000 0.749 115 L CB -2.121 39.927 42.059 -0.019 0.000 0.890 115 L HN 0.073 nan 8.230 nan 0.000 0.431 116 N N -0.151 118.546 118.700 -0.005 0.000 2.300 116 N HA -0.143 4.600 4.740 0.005 0.000 0.179 116 N C 1.634 177.151 175.510 0.011 0.000 1.016 116 N CA 0.775 53.854 53.050 0.048 0.000 0.876 116 N CB -0.406 38.137 38.487 0.094 0.000 0.979 116 N HN 0.361 nan 8.380 nan 0.000 0.432 117 N N 1.670 120.348 118.700 -0.037 0.000 2.094 117 N HA -0.143 4.600 4.740 0.005 0.000 0.191 117 N C 1.332 176.801 175.510 -0.067 0.000 1.023 117 N CA 1.443 54.459 53.050 -0.055 0.000 0.857 117 N CB 0.050 38.475 38.487 -0.103 0.000 1.013 117 N HN 0.163 nan 8.380 nan 0.000 0.426 118 K N -0.463 119.907 120.400 -0.050 0.000 2.217 118 K HA 0.037 4.360 4.320 0.005 0.000 0.202 118 K C 1.933 178.517 176.600 -0.026 0.000 1.051 118 K CA 0.837 57.095 56.287 -0.049 0.000 0.952 118 K CB -0.010 32.481 32.500 -0.016 0.000 0.736 118 K HN 0.285 nan 8.250 nan 0.000 0.453 119 I N 0.653 121.235 120.570 0.020 0.000 2.252 119 I HA -0.255 3.918 4.170 0.005 0.000 0.245 119 I C 2.153 178.294 176.117 0.039 0.000 1.102 119 I CA 0.838 62.178 61.300 0.066 0.000 1.385 119 I CB -0.106 37.962 38.000 0.113 0.000 1.064 119 I HN 0.150 nan 8.210 nan 0.000 0.414 120 M N 0.144 119.749 119.600 0.009 0.000 2.117 120 M HA -0.173 4.310 4.480 0.005 0.000 0.262 120 M C 2.446 178.705 176.300 -0.068 0.000 1.065 120 M CA 1.902 57.201 55.300 -0.001 0.000 1.114 120 M CB -1.037 31.575 32.600 0.021 0.000 1.361 120 M HN 0.215 nan 8.290 nan 0.000 0.408 121 I N -0.070 120.369 120.570 -0.219 0.000 2.163 121 I HA -0.305 3.868 4.170 0.005 0.000 0.243 121 I C 2.555 178.539 176.117 -0.223 0.000 1.085 121 I CA 1.532 62.589 61.300 -0.404 0.000 1.347 121 I CB -0.551 37.119 38.000 -0.549 0.000 1.044 121 I HN 0.398 nan 8.210 nan 0.000 0.408 122 E N 1.632 121.740 120.200 -0.154 0.000 2.051 122 E HA -0.231 4.122 4.350 0.005 0.000 0.192 122 E C 2.325 178.793 176.600 -0.219 0.000 0.991 122 E CA 1.521 57.820 56.400 -0.169 0.000 0.799 122 E CB -0.072 29.602 29.700 -0.043 0.000 0.748 122 E HN 0.451 nan 8.360 nan 0.000 0.449 123 I N 0.803 121.326 120.570 -0.080 0.000 2.179 123 I HA -0.197 3.976 4.170 0.005 0.000 0.242 123 I C 2.591 178.670 176.117 -0.062 0.000 1.088 123 I CA 1.228 62.509 61.300 -0.032 0.000 1.357 123 I CB -0.625 37.433 38.000 0.098 0.000 1.051 123 I HN 0.272 nan 8.210 nan 0.000 0.409 124 G N 0.556 109.325 108.800 -0.051 0.000 2.446 124 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 124 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 124 G C 1.739 176.596 174.900 -0.071 0.000 1.168 124 G CA 0.906 45.994 45.100 -0.021 0.000 0.771 124 G HN 0.505 nan 8.290 nan 0.000 0.551 125 G N -0.140 108.564 108.800 -0.159 0.000 2.418 125 G HA2 -0.183 3.780 3.960 0.005 0.000 0.217 125 G HA3 -0.183 3.780 3.960 0.005 0.000 0.217 125 G C 1.537 176.285 174.900 -0.254 0.000 1.158 125 G CA 1.183 46.148 45.100 -0.224 0.000 0.771 125 G HN 0.609 nan 8.290 nan 0.000 0.545 126 H N -0.140 118.806 119.070 -0.207 0.000 2.389 126 H HA 0.100 4.659 4.556 0.005 0.000 0.299 126 H C 2.573 177.831 175.328 -0.116 0.000 1.081 126 H CA 0.950 56.873 56.048 -0.207 0.000 1.345 126 H CB 0.052 29.577 29.762 -0.395 0.000 1.393 126 H HN 0.306 nan 8.280 nan 0.000 0.520 127 I N 0.641 121.221 120.570 0.017 0.000 2.179 127 I HA -0.271 3.902 4.170 0.005 0.000 0.242 127 I C 2.491 178.610 176.117 0.003 0.000 1.088 127 I CA 1.242 62.547 61.300 0.009 0.000 1.357 127 I CB -0.195 37.807 38.000 0.002 0.000 1.051 127 I HN 0.192 nan 8.210 nan 0.000 0.409 128 K N 1.407 121.798 120.400 -0.016 0.000 2.074 128 K HA -0.267 4.056 4.320 0.005 0.000 0.209 128 K C 1.759 178.353 176.600 -0.011 0.000 1.048 128 K CA 2.458 58.734 56.287 -0.019 0.000 0.926 128 K CB -0.153 32.324 32.500 -0.039 0.000 0.713 128 K HN 0.476 nan 8.250 nan 0.000 0.444 129 N N -0.301 118.391 118.700 -0.012 0.000 2.333 129 N HA -0.101 4.642 4.740 0.005 0.000 0.178 129 N C 1.546 177.066 175.510 0.018 0.000 1.018 129 N CA 1.121 54.172 53.050 0.001 0.000 0.882 129 N CB -0.141 38.345 38.487 -0.002 0.000 0.984 129 N HN 0.217 nan 8.380 nan 0.000 0.434 130 L N -0.701 120.538 121.223 0.026 0.000 2.537 130 L HA 0.381 4.724 4.340 0.005 0.000 0.224 130 L C -0.135 176.748 176.870 0.021 0.000 1.065 130 L CA -0.225 54.631 54.840 0.026 0.000 0.860 130 L CB 0.385 42.461 42.059 0.028 0.000 1.086 130 L HN 0.369 nan 8.230 nan 0.000 0.482 131 C N -2.929 116.384 119.300 0.022 0.000 2.891 131 C HA 0.357 4.819 4.460 0.005 0.000 0.342 131 C C 0.828 175.837 174.990 0.032 0.000 1.126 131 C CA -1.428 57.606 59.018 0.028 0.000 1.322 131 C CB 0.473 28.228 27.740 0.025 0.000 1.763 131 C HN 0.515 nan 8.230 nan 0.000 0.491 132 N N 0.653 119.390 118.700 0.062 0.000 2.139 132 N HA -0.225 4.518 4.740 0.005 0.000 0.233 132 N C 0.677 176.255 175.510 0.113 0.000 1.321 132 N CA 1.192 54.295 53.050 0.088 0.000 0.801 132 N CB -0.347 38.191 38.487 0.085 0.000 1.254 132 N HN 1.148 nan 8.380 nan 0.000 0.625 133 A N 0.103 122.976 122.820 0.088 0.000 2.386 133 A HA 0.373 4.696 4.320 0.005 0.000 0.248 133 A C -0.018 177.617 177.584 0.084 0.000 1.082 133 A CA -0.328 51.763 52.037 0.090 0.000 0.789 133 A CB 0.221 19.248 19.000 0.045 0.000 1.025 133 A HN 0.243 nan 8.150 nan 0.000 0.490 134 F N 2.991 122.847 119.950 -0.157 0.000 2.420 134 F HA 0.494 5.024 4.527 0.005 0.000 0.352 134 F C -0.380 175.300 175.800 -0.201 0.000 1.108 134 F CA -1.110 56.683 58.000 -0.344 0.000 1.162 134 F CB 0.542 38.905 39.000 -1.062 0.000 1.118 134 F HN 0.294 nan 8.300 nan 0.000 0.510 135 I N 7.844 127.983 120.570 -0.719 0.000 2.404 135 I HA 0.367 4.540 4.170 0.005 0.000 0.293 135 I C -0.283 175.476 176.117 -0.595 0.000 0.992 135 I CA -0.918 60.109 61.300 -0.454 0.000 1.149 135 I CB 1.396 39.255 38.000 -0.234 0.000 1.315 135 I HN 0.489 nan 8.210 nan 0.000 0.446 136 I N 5.949 126.306 120.570 -0.355 0.000 2.418 136 I HA 0.378 4.551 4.170 0.005 0.000 0.287 136 I C -0.368 175.659 176.117 -0.149 0.000 1.008 136 I CA -0.774 60.370 61.300 -0.260 0.000 1.104 136 I CB 2.107 40.009 38.000 -0.163 0.000 1.264 136 I HN 0.150 nan 8.210 nan 0.000 0.438 137 V N 7.159 126.996 119.914 -0.129 0.000 2.472 137 V HA 0.297 4.420 4.120 0.005 0.000 0.290 137 V C 0.556 176.604 176.094 -0.076 0.000 1.037 137 V CA -0.301 61.946 62.300 -0.089 0.000 0.908 137 V CB 1.829 33.596 31.823 -0.093 0.000 0.985 137 V HN 0.622 nan 8.190 nan 0.000 0.454 138 V N 1.481 121.360 119.914 -0.058 0.000 3.250 138 V HA 0.042 4.164 4.120 0.005 0.000 0.240 138 V C 1.031 177.105 176.094 -0.033 0.000 1.275 138 V CA 0.411 62.675 62.300 -0.060 0.000 1.206 138 V CB 0.505 32.293 31.823 -0.060 0.000 0.976 138 V HN 0.927 nan 8.190 nan 0.000 0.467 139 T N 2.828 117.373 114.554 -0.015 0.000 2.891 139 T HA -0.039 4.314 4.350 0.005 0.000 0.296 139 T C 0.140 174.905 174.700 0.109 0.000 1.025 139 T CA 0.784 62.903 62.100 0.033 0.000 1.149 139 T CB -0.339 68.564 68.868 0.059 0.000 1.007 139 T HN 0.421 nan 8.240 nan 0.000 0.528 140 N N 3.862 122.703 118.700 0.234 0.000 2.524 140 N HA 0.282 5.025 4.740 0.005 0.000 0.283 140 N C -2.389 173.228 175.510 0.177 0.000 1.142 140 N CA -1.638 51.559 53.050 0.244 0.000 0.984 140 N CB 0.765 39.448 38.487 0.327 0.000 1.155 140 N HN 0.382 nan 8.380 nan 0.000 0.467 141 P HA -0.015 nan 4.420 nan 0.000 0.282 141 P C 0.614 177.938 177.300 0.039 0.000 1.274 141 P CA -0.013 63.114 63.100 0.045 0.000 0.770 141 P CB 1.461 33.147 31.700 -0.023 0.000 0.867 142 V N 3.699 123.654 119.914 0.069 0.000 2.427 142 V HA -0.190 3.933 4.120 0.005 0.000 0.248 142 V C 1.596 177.678 176.094 -0.021 0.000 1.051 142 V CA 2.004 64.314 62.300 0.018 0.000 1.048 142 V CB -0.684 31.136 31.823 -0.005 0.000 0.666 142 V HN 0.452 nan 8.190 nan 0.000 0.456 143 D N -0.465 119.935 120.400 0.001 0.000 2.219 143 D HA -0.104 4.539 4.640 0.005 0.000 0.205 143 D C 2.126 178.402 176.300 -0.040 0.000 0.970 143 D CA 1.482 55.481 54.000 -0.002 0.000 0.851 143 D CB 0.141 40.944 40.800 0.005 0.000 0.943 143 D HN 0.467 nan 8.370 nan 0.000 0.488 144 V N 1.478 121.363 119.914 -0.048 0.000 2.255 144 V HA -0.201 3.922 4.120 0.005 0.000 0.243 144 V C 2.549 178.583 176.094 -0.100 0.000 1.038 144 V CA 1.071 63.334 62.300 -0.063 0.000 1.008 144 V CB -0.308 31.484 31.823 -0.051 0.000 0.645 144 V HN 0.144 nan 8.190 nan 0.000 0.449 145 M N -0.309 119.245 119.600 -0.077 0.000 2.149 145 M HA -0.131 4.352 4.480 0.005 0.000 0.261 145 M C 2.367 178.584 176.300 -0.138 0.000 1.064 145 M CA 1.529 56.787 55.300 -0.069 0.000 1.102 145 M CB -1.309 31.280 32.600 -0.017 0.000 1.369 145 M HN 0.352 nan 8.290 nan 0.000 0.408 146 V N 0.338 120.118 119.914 -0.223 0.000 2.295 146 V HA -0.300 3.823 4.120 0.005 0.000 0.246 146 V C 2.370 178.086 176.094 -0.630 0.000 1.049 146 V CA 2.337 64.416 62.300 -0.368 0.000 1.024 146 V CB -0.452 31.155 31.823 -0.360 0.000 0.648 146 V HN 0.593 nan 8.190 nan 0.000 0.447 147 Q N -1.144 118.154 119.800 -0.836 0.000 2.124 147 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 147 Q C 2.180 178.079 176.000 -0.168 0.000 0.977 147 Q CA 1.855 57.231 55.803 -0.712 0.000 0.850 147 Q CB -0.086 28.445 28.738 -0.344 0.000 0.901 147 Q HN 0.552 nan 8.270 nan 0.000 0.429 148 L N 0.696 121.851 121.223 -0.114 0.000 2.012 148 L HA -0.209 4.134 4.340 0.005 0.000 0.210 148 L C 2.268 179.189 176.870 0.084 0.000 1.073 148 L CA 1.552 56.404 54.840 0.020 0.000 0.748 148 L CB -1.215 40.875 42.059 0.052 0.000 0.891 148 L HN 0.362 nan 8.230 nan 0.000 0.431 149 L N -1.862 119.375 121.223 0.023 0.000 2.017 149 L HA -0.289 4.054 4.340 0.005 0.000 0.208 149 L C 2.556 179.459 176.870 0.055 0.000 1.073 149 L CA 1.367 56.232 54.840 0.043 0.000 0.745 149 L CB -0.418 41.639 42.059 -0.004 0.000 0.894 149 L HN 0.250 nan 8.230 nan 0.000 0.432 150 F N 1.407 121.279 119.950 -0.132 0.000 2.043 150 F HA -0.327 4.203 4.527 0.005 0.000 0.297 150 F C 2.356 178.121 175.800 -0.059 0.000 1.118 150 F CA 2.168 60.132 58.000 -0.060 0.000 1.202 150 F CB -0.542 38.451 39.000 -0.012 0.000 0.965 150 F HN 0.138 nan 8.300 nan 0.000 0.482 151 E N -1.005 119.004 120.200 -0.317 0.000 2.086 151 E HA -0.281 4.071 4.350 0.005 0.000 0.200 151 E C 2.105 178.410 176.600 -0.491 0.000 1.012 151 E CA 1.865 57.957 56.400 -0.513 0.000 0.812 151 E CB -0.461 28.935 29.700 -0.508 0.000 0.743 151 E HN 0.619 nan 8.360 nan 0.000 0.453 152 H N -1.005 117.991 119.070 -0.125 0.000 2.547 152 H HA 0.094 4.653 4.556 0.005 0.000 0.272 152 H C 2.385 177.651 175.328 -0.103 0.000 0.971 152 H CA 1.226 57.212 56.048 -0.103 0.000 1.245 152 H CB 0.347 30.061 29.762 -0.078 0.000 1.440 152 H HN 0.164 nan 8.280 nan 0.000 0.540 153 S N -0.396 115.298 115.700 -0.010 0.000 2.446 153 S HA 0.075 4.548 4.470 0.005 0.000 0.225 153 S C 1.974 176.544 174.600 -0.051 0.000 1.016 153 S CA 0.715 58.904 58.200 -0.019 0.000 0.943 153 S CB -0.043 63.162 63.200 0.008 0.000 0.786 153 S HN 0.511 nan 8.310 nan 0.000 0.508 154 G N 1.273 109.999 108.800 -0.123 0.000 2.168 154 G HA2 -0.285 3.678 3.960 0.005 0.000 0.263 154 G HA3 -0.285 3.678 3.960 0.005 0.000 0.263 154 G C 0.293 175.160 174.900 -0.055 0.000 0.977 154 G CA 0.408 45.425 45.100 -0.139 0.000 0.659 154 G HN 1.615 nan 8.290 nan 0.000 0.533 155 V N -1.833 118.096 119.914 0.026 0.000 3.096 155 V HA 0.633 4.756 4.120 0.005 0.000 0.306 155 V C -1.081 175.150 176.094 0.228 0.000 1.088 155 V CA -1.652 60.718 62.300 0.117 0.000 1.129 155 V CB 0.493 32.391 31.823 0.125 0.000 1.014 155 V HN 0.113 nan 8.190 nan 0.000 0.486 156 P HA 0.167 nan 4.420 nan 0.000 0.269 156 P C 0.634 178.116 177.300 0.303 0.000 1.215 156 P CA -0.365 62.882 63.100 0.246 0.000 0.780 156 P CB 0.352 32.146 31.700 0.156 0.000 0.898 157 K N 2.381 122.941 120.400 0.266 0.000 2.280 157 K HA -0.172 4.151 4.320 0.005 0.000 0.202 157 K C 0.714 177.291 176.600 -0.037 0.000 1.047 157 K CA 1.601 57.862 56.287 -0.043 0.000 0.942 157 K CB -0.590 31.803 32.500 -0.177 0.000 0.739 157 K HN 0.393 nan 8.250 nan 0.000 0.457 158 N N 0.902 119.640 118.700 0.064 0.000 2.398 158 N HA -0.036 4.707 4.740 0.005 0.000 0.188 158 N C 0.458 176.097 175.510 0.215 0.000 1.122 158 N CA 0.218 53.329 53.050 0.102 0.000 0.866 158 N CB 0.393 38.935 38.487 0.092 0.000 0.970 158 N HN 0.096 nan 8.380 nan 0.000 0.462 159 K N 0.321 120.839 120.400 0.197 0.000 2.413 159 K HA 0.334 4.657 4.320 0.005 0.000 0.204 159 K C -0.272 176.285 176.600 -0.071 0.000 1.041 159 K CA -0.197 56.234 56.287 0.239 0.000 1.082 159 K CB 1.262 33.880 32.500 0.198 0.000 0.871 159 K HN 0.270 nan 8.250 nan 0.000 0.535 160 I N 1.341 121.871 120.570 -0.066 0.000 2.571 160 I HA 0.404 4.577 4.170 0.005 0.000 0.289 160 I C -1.398 174.683 176.117 -0.059 0.000 1.115 160 I CA -1.064 60.142 61.300 -0.158 0.000 1.045 160 I CB 1.279 39.289 38.000 0.016 0.000 1.238 160 I HN -0.013 nan 8.210 nan 0.000 0.424 161 I N 3.802 124.277 120.570 -0.158 0.000 3.095 161 I HA 0.915 5.088 4.170 0.005 0.000 0.310 161 I C -0.568 175.522 176.117 -0.045 0.000 1.196 161 I CA -0.919 60.373 61.300 -0.015 0.000 0.985 161 I CB 2.141 40.149 38.000 0.014 0.000 1.250 161 I HN 0.552 nan 8.210 nan 0.000 0.446 162 G N 2.494 111.302 108.800 0.014 0.000 2.452 162 G HA2 0.571 4.534 3.960 0.005 0.000 0.324 162 G HA3 0.571 4.534 3.960 0.005 0.000 0.324 162 G C -1.183 173.694 174.900 -0.038 0.000 1.214 162 G CA -0.838 44.244 45.100 -0.030 0.000 0.947 162 G HN 0.660 nan 8.290 nan 0.000 0.478 163 L N 2.270 123.447 121.223 -0.077 0.000 2.540 163 L HA 0.499 4.842 4.340 0.005 0.000 0.276 163 L C 1.019 177.789 176.870 -0.168 0.000 1.212 163 L CA 1.947 56.721 54.840 -0.110 0.000 0.893 163 L CB 0.811 42.786 42.059 -0.140 0.000 1.138 163 L HN 0.764 nan 8.230 nan 0.000 0.491 164 G N 2.466 111.186 108.800 -0.134 0.000 4.253 164 G HA2 0.047 4.010 3.960 0.005 0.000 0.169 164 G HA3 0.047 4.010 3.960 0.005 0.000 0.169 164 G C 0.896 175.769 174.900 -0.045 0.000 1.295 164 G CA 0.264 45.270 45.100 -0.158 0.000 1.021 164 G HN 0.891 nan 8.290 nan 0.000 0.381 165 G N 1.146 109.935 108.800 -0.017 0.000 2.442 165 G HA2 -0.084 3.878 3.960 0.005 0.000 0.219 165 G HA3 -0.084 3.878 3.960 0.005 0.000 0.219 165 G C 1.762 176.655 174.900 -0.012 0.000 1.141 165 G CA 2.064 47.158 45.100 -0.010 0.000 0.763 165 G HN 0.546 nan 8.290 nan 0.000 0.554 166 V N 0.589 120.493 119.914 -0.016 0.000 2.343 166 V HA -0.143 3.979 4.120 0.005 0.000 0.247 166 V C 2.651 178.731 176.094 -0.023 0.000 1.051 166 V CA 1.747 64.039 62.300 -0.014 0.000 1.036 166 V CB -0.434 31.384 31.823 -0.007 0.000 0.654 166 V HN 0.380 nan 8.190 nan 0.000 0.451 167 L N 0.096 121.299 121.223 -0.035 0.000 2.044 167 L HA -0.079 4.264 4.340 0.005 0.000 0.205 167 L C 2.119 178.985 176.870 -0.007 0.000 1.075 167 L CA 1.990 56.809 54.840 -0.034 0.000 0.747 167 L CB -0.871 41.154 42.059 -0.057 0.000 0.903 167 L HN 0.261 nan 8.230 nan 0.000 0.435 168 D N -0.686 119.728 120.400 0.023 0.000 2.117 168 D HA -0.171 4.472 4.640 0.005 0.000 0.197 168 D C 2.124 178.422 176.300 -0.004 0.000 0.987 168 D CA 2.035 56.058 54.000 0.038 0.000 0.829 168 D CB -0.262 40.576 40.800 0.063 0.000 0.961 168 D HN 0.575 nan 8.370 nan 0.000 0.460 169 T N -0.890 113.655 114.554 -0.015 0.000 2.951 169 T HA -0.126 4.227 4.350 0.005 0.000 0.268 169 T C 2.099 176.785 174.700 -0.023 0.000 1.073 169 T CA 1.579 63.667 62.100 -0.020 0.000 1.134 169 T CB -0.327 68.533 68.868 -0.014 0.000 0.884 169 T HN 0.105 nan 8.240 nan 0.000 0.479 170 S N 1.875 117.556 115.700 -0.031 0.000 2.383 170 S HA -0.173 4.300 4.470 0.005 0.000 0.229 170 S C 2.212 176.757 174.600 -0.092 0.000 1.030 170 S CA 0.837 59.009 58.200 -0.047 0.000 1.002 170 S CB -0.447 62.718 63.200 -0.058 0.000 0.829 170 S HN 0.440 nan 8.310 nan 0.000 0.467 171 R N 0.808 121.230 120.500 -0.130 0.000 2.070 171 R HA 0.200 4.543 4.340 0.005 0.000 0.233 171 R C 2.363 178.492 176.300 -0.285 0.000 1.137 171 R CA 1.270 57.186 56.100 -0.307 0.000 0.945 171 R CB -1.208 29.026 30.300 -0.109 0.000 0.845 171 R HN 0.447 nan 8.270 nan 0.000 0.430 172 L N 1.275 122.482 121.223 -0.028 0.000 1.994 172 L HA -0.168 4.175 4.340 0.005 0.000 0.208 172 L C 1.566 178.469 176.870 0.055 0.000 1.071 172 L CA 1.922 56.815 54.840 0.088 0.000 0.745 172 L CB -0.450 41.635 42.059 0.043 0.000 0.892 172 L HN 0.047 nan 8.230 nan 0.000 0.431 173 K N -1.639 118.767 120.400 0.010 0.000 2.034 173 K HA -0.289 4.034 4.320 0.005 0.000 0.214 173 K C 2.161 178.747 176.600 -0.024 0.000 1.051 173 K CA 2.274 58.561 56.287 0.001 0.000 0.931 173 K CB -0.676 31.828 32.500 0.005 0.000 0.715 173 K HN 0.338 nan 8.250 nan 0.000 0.446 174 Y N 0.564 120.761 120.300 -0.172 0.000 2.097 174 Y HA -0.306 4.247 4.550 0.004 0.000 0.282 174 Y C 2.006 177.840 175.900 -0.110 0.000 1.152 174 Y CA 1.635 59.611 58.100 -0.205 0.000 1.136 174 Y CB -0.517 37.737 38.460 -0.343 0.000 0.975 174 Y HN 0.111 nan 8.280 nan 0.000 0.498 175 Y N -0.671 119.657 120.300 0.048 0.000 2.165 175 Y HA -0.296 4.257 4.550 0.005 0.000 0.286 175 Y C 2.468 178.316 175.900 -0.087 0.000 1.155 175 Y CA 1.205 59.298 58.100 -0.012 0.000 1.164 175 Y CB -0.434 38.073 38.460 0.079 0.000 0.978 175 Y HN 0.104 nan 8.280 nan 0.000 0.513 176 I N -0.094 120.524 120.570 0.080 0.000 2.179 176 I HA -0.342 3.831 4.170 0.005 0.000 0.242 176 I C 2.650 178.701 176.117 -0.110 0.000 1.088 176 I CA 1.689 62.983 61.300 -0.011 0.000 1.357 176 I CB -0.535 37.462 38.000 -0.006 0.000 1.051 176 I HN 0.244 nan 8.210 nan 0.000 0.409 177 S N 0.242 115.841 115.700 -0.169 0.000 2.399 177 S HA -0.222 4.251 4.470 0.005 0.000 0.231 177 S C 1.969 176.433 174.600 -0.226 0.000 1.022 177 S CA 0.904 58.979 58.200 -0.209 0.000 0.983 177 S CB -0.313 62.748 63.200 -0.232 0.000 0.803 177 S HN 0.392 nan 8.310 nan 0.000 0.480 178 Q N 1.338 120.965 119.800 -0.289 0.000 2.083 178 Q HA 0.121 4.464 4.340 0.005 0.000 0.198 178 Q C 2.162 178.100 176.000 -0.103 0.000 0.969 178 Q CA 1.468 57.137 55.803 -0.223 0.000 0.838 178 Q CB -0.592 27.989 28.738 -0.261 0.000 0.900 178 Q HN 0.598 nan 8.270 nan 0.000 0.436 179 K N 1.025 121.381 120.400 -0.074 0.000 2.057 179 K HA -0.050 4.273 4.320 0.005 0.000 0.207 179 K C 1.783 178.355 176.600 -0.047 0.000 1.049 179 K CA 1.087 57.349 56.287 -0.042 0.000 0.931 179 K CB -0.235 32.251 32.500 -0.025 0.000 0.714 179 K HN 0.178 nan 8.250 nan 0.000 0.440 180 L N 0.366 121.540 121.223 -0.082 0.000 2.567 180 L HA 0.129 4.472 4.340 0.005 0.000 0.225 180 L C -0.136 176.700 176.870 -0.057 0.000 1.119 180 L CA -0.048 54.743 54.840 -0.081 0.000 0.871 180 L CB -0.314 41.623 42.059 -0.202 0.000 1.036 180 L HN 0.258 nan 8.230 nan 0.000 0.459 181 N N 0.805 119.464 118.700 -0.068 0.000 2.756 181 N HA -0.133 4.610 4.740 0.005 0.000 0.248 181 N C -0.350 175.132 175.510 -0.046 0.000 1.062 181 N CA 0.946 53.966 53.050 -0.050 0.000 0.696 181 N CB -1.365 37.111 38.487 -0.019 0.000 0.946 181 N HN 0.327 nan 8.380 nan 0.000 0.548 182 V N -3.586 116.283 119.914 -0.075 0.000 3.113 182 V HA 0.543 4.666 4.120 0.005 0.000 0.316 182 V C 1.139 177.194 176.094 -0.065 0.000 1.125 182 V CA -1.202 61.062 62.300 -0.059 0.000 1.026 182 V CB 2.041 33.822 31.823 -0.070 0.000 1.080 182 V HN 0.291 nan 8.190 nan 0.000 0.444 183 C N 4.079 123.357 119.300 -0.036 0.000 2.523 183 C HA 0.264 4.727 4.460 0.005 0.000 0.406 183 C C -0.382 174.589 174.990 -0.032 0.000 1.449 183 C CA -0.031 58.974 59.018 -0.022 0.000 1.588 183 C CB 0.053 27.790 27.740 -0.004 0.000 2.514 183 C HN 0.911 nan 8.230 nan 0.000 0.606 184 P HA -0.162 nan 4.420 nan 0.000 0.216 184 P C 1.624 178.928 177.300 0.007 0.000 1.154 184 P CA 1.577 64.674 63.100 -0.006 0.000 0.865 184 P CB -0.101 31.677 31.700 0.131 0.000 0.789 185 R N -0.578 119.932 120.500 0.017 0.000 2.280 185 R HA -0.074 4.269 4.340 0.005 0.000 0.207 185 R C 0.906 177.209 176.300 0.005 0.000 1.043 185 R CA 0.733 56.841 56.100 0.013 0.000 1.006 185 R CB -0.393 29.917 30.300 0.017 0.000 0.885 185 R HN 0.117 nan 8.270 nan 0.000 0.467 186 D N -0.131 120.266 120.400 -0.006 0.000 2.371 186 D HA -0.030 4.613 4.640 0.005 0.000 0.221 186 D C 0.015 176.301 176.300 -0.025 0.000 0.986 186 D CA 0.528 54.522 54.000 -0.010 0.000 0.899 186 D CB 0.289 41.082 40.800 -0.012 0.000 0.902 186 D HN -0.039 nan 8.370 nan 0.000 0.530 187 V N 1.089 120.982 119.914 -0.034 0.000 2.465 187 V HA 0.217 4.340 4.120 0.005 0.000 0.279 187 V C 0.233 176.327 176.094 -0.001 0.000 1.045 187 V CA -0.697 61.581 62.300 -0.036 0.000 0.938 187 V CB 1.467 33.259 31.823 -0.052 0.000 0.986 187 V HN -0.062 nan 8.190 nan 0.000 0.467 188 N N 1.900 120.611 118.700 0.018 0.000 2.319 188 N HA 0.838 5.581 4.740 0.005 0.000 0.305 188 N C -0.899 174.647 175.510 0.060 0.000 1.103 188 N CA -0.304 52.769 53.050 0.039 0.000 0.815 188 N CB 1.900 40.417 38.487 0.051 0.000 1.288 188 N HN 0.923 nan 8.380 nan 0.000 0.493 189 A N 1.827 124.683 122.820 0.059 0.000 2.594 189 A HA 0.590 4.913 4.320 0.005 0.000 0.296 189 A C -2.049 175.558 177.584 0.038 0.000 1.061 189 A CA -0.489 51.588 52.037 0.068 0.000 0.689 189 A CB 0.928 19.955 19.000 0.046 0.000 1.280 189 A HN 0.500 nan 8.150 nan 0.000 0.406 190 L N 1.480 122.719 121.223 0.028 0.000 2.362 190 L HA 0.713 5.056 4.340 0.005 0.000 0.275 190 L C -0.696 176.132 176.870 -0.070 0.000 0.998 190 L CA -0.071 54.743 54.840 -0.043 0.000 0.820 190 L CB 1.832 43.811 42.059 -0.134 0.000 1.270 190 L HN 0.621 nan 8.230 nan 0.000 0.415 191 I N 4.019 124.542 120.570 -0.078 0.000 2.447 191 I HA 0.622 4.795 4.170 0.005 0.000 0.287 191 I C -0.386 175.674 176.117 -0.095 0.000 1.023 191 I CA -0.785 60.455 61.300 -0.100 0.000 1.083 191 I CB 1.949 39.891 38.000 -0.096 0.000 1.245 191 I HN 0.404 nan 8.210 nan 0.000 0.434 192 V N 2.097 121.936 119.914 -0.125 0.000 3.119 192 V HA 1.003 5.126 4.120 0.005 0.000 0.311 192 V C 0.612 176.485 176.094 -0.368 0.000 1.259 192 V CA 0.344 62.553 62.300 -0.152 0.000 1.067 192 V CB 1.066 32.866 31.823 -0.038 0.000 1.123 192 V HN 0.963 nan 8.190 nan 0.000 0.463 193 G N -0.005 108.362 108.800 -0.720 0.000 4.526 193 G HA2 0.206 4.169 3.960 0.005 0.000 0.217 193 G HA3 0.206 4.169 3.960 0.005 0.000 0.217 193 G C 0.441 174.963 174.900 -0.630 0.000 1.428 193 G CA 0.682 45.014 45.100 -1.281 0.000 0.928 193 G HN 2.661 nan 8.290 nan 0.000 0.639 194 A N -1.233 121.367 122.820 -0.366 0.000 2.610 194 A HA 0.670 4.993 4.320 0.005 0.000 0.291 194 A C -0.784 176.748 177.584 -0.086 0.000 1.086 194 A CA 0.590 52.515 52.037 -0.188 0.000 0.677 194 A CB 0.968 19.856 19.000 -0.186 0.000 1.278 194 A HN 1.798 nan 8.150 nan 0.000 0.414 195 H N 0.028 119.032 119.070 -0.109 0.000 2.562 195 H HA 0.587 5.146 4.556 0.005 0.000 0.352 195 H C 0.651 175.937 175.328 -0.071 0.000 1.125 195 H CA 1.467 57.470 56.048 -0.076 0.000 1.379 195 H CB 0.956 30.690 29.762 -0.046 0.000 1.464 195 H HN 2.126 nan 8.280 nan 0.000 0.563 196 G N 3.345 111.775 108.800 -0.616 0.000 2.384 196 G HA2 -0.239 3.724 3.960 0.005 0.000 0.668 196 G HA3 -0.239 3.724 3.960 0.005 0.000 0.668 196 G C 0.282 175.040 174.900 -0.236 0.000 1.280 196 G CA -0.201 44.664 45.100 -0.391 0.000 0.992 196 G HN 0.608 nan 8.290 nan 0.000 0.512 197 N N 0.066 118.667 118.700 -0.166 0.000 2.364 197 N HA -0.055 4.688 4.740 0.005 0.000 0.183 197 N C 1.742 177.189 175.510 -0.105 0.000 1.022 197 N CA 1.272 54.253 53.050 -0.115 0.000 0.883 197 N CB -0.031 38.405 38.487 -0.086 0.000 0.965 197 N HN 0.451 nan 8.380 nan 0.000 0.438 198 K N 0.844 121.171 120.400 -0.122 0.000 2.437 198 K HA 0.131 4.454 4.320 0.005 0.000 0.198 198 K C 0.598 177.107 176.600 -0.152 0.000 1.024 198 K CA -0.192 56.022 56.287 -0.121 0.000 1.148 198 K CB -0.441 31.984 32.500 -0.125 0.000 0.860 198 K HN 0.444 nan 8.250 nan 0.000 0.515 199 M N -0.329 119.178 119.600 -0.156 0.000 2.248 199 M HA 0.032 4.515 4.480 0.005 0.000 0.343 199 M C -0.135 176.072 176.300 -0.156 0.000 1.243 199 M CA 0.395 55.596 55.300 -0.165 0.000 1.025 199 M CB 0.205 32.723 32.600 -0.137 0.000 1.759 199 M HN -0.328 nan 8.290 nan 0.000 0.452 200 V N 5.581 125.390 119.914 -0.174 0.000 2.320 200 V HA 0.248 4.371 4.120 0.005 0.000 0.265 200 V C -0.110 175.904 176.094 -0.134 0.000 1.048 200 V CA -0.559 61.662 62.300 -0.131 0.000 0.865 200 V CB 0.332 32.087 31.823 -0.115 0.000 1.043 200 V HN 0.700 nan 8.190 nan 0.000 0.474 201 L N 6.463 127.575 121.223 -0.186 0.000 2.278 201 L HA 0.351 4.694 4.340 0.005 0.000 0.287 201 L C 0.079 176.849 176.870 -0.167 0.000 1.072 201 L CA 0.438 55.075 54.840 -0.339 0.000 0.819 201 L CB 0.738 42.294 42.059 -0.839 0.000 1.176 201 L HN 0.484 nan 8.230 nan 0.000 0.435 202 L N 4.774 125.971 121.223 -0.044 0.000 2.315 202 L HA 0.248 4.591 4.340 0.005 0.000 0.278 202 L C 1.527 178.565 176.870 0.280 0.000 1.088 202 L CA -0.305 54.639 54.840 0.172 0.000 0.899 202 L CB 0.512 42.706 42.059 0.224 0.000 1.277 202 L HN 0.671 nan 8.230 nan 0.000 0.431 203 K N 2.177 122.798 120.400 0.368 0.000 2.113 203 K HA -0.225 4.098 4.320 0.005 0.000 0.208 203 K C 2.074 178.822 176.600 0.247 0.000 1.047 203 K CA 1.560 58.108 56.287 0.435 0.000 0.928 203 K CB 0.105 32.822 32.500 0.361 0.000 0.716 203 K HN 0.444 nan 8.250 nan 0.000 0.446 204 R N -0.585 120.026 120.500 0.186 0.000 2.117 204 R HA -0.173 4.170 4.340 0.005 0.000 0.243 204 R C 0.990 177.258 176.300 -0.053 0.000 1.143 204 R CA 1.813 57.927 56.100 0.024 0.000 0.968 204 R CB -0.171 30.090 30.300 -0.065 0.000 0.863 204 R HN 0.287 nan 8.270 nan 0.000 0.444 205 Y N -0.059 120.297 120.300 0.094 0.000 2.537 205 Y HA 0.262 4.815 4.550 0.005 0.000 0.303 205 Y C -0.150 175.796 175.900 0.076 0.000 1.176 205 Y CA -0.268 57.878 58.100 0.077 0.000 1.273 205 Y CB 0.256 38.757 38.460 0.068 0.000 1.110 205 Y HN -0.038 nan 8.280 nan 0.000 0.518 206 I N 1.351 122.037 120.570 0.194 0.000 2.315 206 I HA 0.249 4.422 4.170 0.005 0.000 0.291 206 I C 0.234 176.417 176.117 0.109 0.000 1.006 206 I CA -0.388 61.002 61.300 0.150 0.000 1.265 206 I CB 1.007 39.107 38.000 0.166 0.000 1.387 206 I HN 0.067 nan 8.210 nan 0.000 0.475 207 T N 2.017 116.622 114.554 0.085 0.000 2.916 207 T HA 0.654 5.006 4.350 0.005 0.000 0.292 207 T C 0.114 174.825 174.700 0.018 0.000 1.055 207 T CA -0.615 61.531 62.100 0.076 0.000 1.009 207 T CB 2.509 71.429 68.868 0.085 0.000 1.118 207 T HN 0.229 nan 8.240 nan 0.000 0.497 208 V N -0.147 119.775 119.914 0.013 0.000 3.294 208 V HA 0.238 4.361 4.120 0.005 0.000 0.255 208 V C -1.609 174.507 176.094 0.037 0.000 1.528 208 V CA -0.415 61.822 62.300 -0.105 0.000 1.086 208 V CB -0.655 30.845 31.823 -0.540 0.000 0.906 208 V HN 0.662 nan 8.190 nan 0.000 0.433 209 P HA -0.029 nan 4.420 nan 0.000 0.327 209 P C 0.822 178.263 177.300 0.234 0.000 1.414 209 P CA 0.493 63.675 63.100 0.136 0.000 0.823 209 P CB 0.044 31.786 31.700 0.070 0.000 1.899 210 Q N -1.123 118.760 119.800 0.139 0.000 1.955 210 Q HA -0.363 3.980 4.340 0.005 0.000 0.150 210 Q C 1.491 177.527 176.000 0.061 0.000 0.972 210 Q CA 2.595 58.446 55.803 0.080 0.000 1.502 210 Q CB -1.798 26.964 28.738 0.041 0.000 1.628 210 Q HN 0.575 nan 8.270 nan 0.000 0.813 211 E N -1.568 118.664 120.200 0.054 0.000 2.106 211 E HA -0.117 4.236 4.350 0.005 0.000 0.192 211 E C 1.471 177.966 176.600 -0.174 0.000 0.984 211 E CA 1.267 57.609 56.400 -0.096 0.000 0.806 211 E CB -0.215 29.365 29.700 -0.200 0.000 0.750 211 E HN 0.525 nan 8.360 nan 0.000 0.458 212 F N 0.667 120.617 119.950 -0.001 0.000 2.259 212 F HA -0.037 4.493 4.527 0.005 0.000 0.298 212 F C 2.135 177.931 175.800 -0.008 0.000 1.088 212 F CA 0.584 58.583 58.000 -0.002 0.000 1.358 212 F CB -0.277 38.724 39.000 0.001 0.000 1.040 212 F HN -0.046 nan 8.300 nan 0.000 0.505 213 I N 0.117 120.777 120.570 0.150 0.000 2.252 213 I HA -0.291 3.882 4.170 0.005 0.000 0.245 213 I C 1.949 178.081 176.117 0.026 0.000 1.102 213 I CA 1.089 62.429 61.300 0.068 0.000 1.385 213 I CB -0.534 37.491 38.000 0.043 0.000 1.064 213 I HN 0.077 nan 8.210 nan 0.000 0.414 214 N N 0.938 119.642 118.700 0.006 0.000 2.223 214 N HA -0.159 4.584 4.740 0.005 0.000 0.185 214 N C 1.359 176.853 175.510 -0.027 0.000 1.016 214 N CA 1.068 54.108 53.050 -0.017 0.000 0.863 214 N CB -0.549 37.918 38.487 -0.034 0.000 0.983 214 N HN 0.322 nan 8.380 nan 0.000 0.429 215 N N 1.245 119.922 118.700 -0.038 0.000 2.461 215 N HA 0.018 4.761 4.740 0.005 0.000 0.188 215 N C -0.325 175.183 175.510 -0.004 0.000 1.134 215 N CA 0.165 53.190 53.050 -0.041 0.000 0.878 215 N CB 0.258 38.690 38.487 -0.093 0.000 0.972 215 N HN 0.301 nan 8.380 nan 0.000 0.456 219 I N 1.972 122.585 120.570 0.072 0.000 2.787 219 I HA 0.240 4.413 4.170 0.005 0.000 0.294 219 I C -0.959 175.171 176.117 0.021 0.000 1.365 219 I CA -0.401 60.922 61.300 0.037 0.000 1.029 219 I CB 2.247 40.265 38.000 0.031 0.000 1.313 219 I HN 0.164 nan 8.210 nan 0.000 0.431 220 T N 1.325 115.876 114.554 -0.004 0.000 2.912 220 T HA 0.302 4.655 4.350 0.005 0.000 0.280 220 T C 0.646 175.320 174.700 -0.043 0.000 0.989 220 T CA -0.439 61.651 62.100 -0.017 0.000 0.995 220 T CB 1.377 70.233 68.868 -0.020 0.000 1.077 220 T HN 0.582 nan 8.240 nan 0.000 0.531 221 D N 0.063 120.433 120.400 -0.050 0.000 2.178 221 D HA -0.129 4.514 4.640 0.005 0.000 0.201 221 D C 1.959 178.194 176.300 -0.108 0.000 0.980 221 D CA 1.401 55.349 54.000 -0.086 0.000 0.842 221 D CB 0.054 40.815 40.800 -0.067 0.000 0.948 221 D HN 0.914 nan 8.370 nan 0.000 0.472 222 E N 1.158 121.314 120.200 -0.073 0.000 2.107 222 E HA -0.101 4.252 4.350 0.005 0.000 0.191 222 E C 0.554 177.111 176.600 -0.073 0.000 0.982 222 E CA 0.463 56.823 56.400 -0.067 0.000 0.809 222 E CB 0.029 29.704 29.700 -0.042 0.000 0.756 222 E HN 0.253 nan 8.360 nan 0.000 0.459 226 E N 1.950 121.946 120.200 -0.341 0.000 2.106 226 E HA -0.028 4.325 4.350 0.005 0.000 0.192 226 E C 2.043 178.613 176.600 -0.050 0.000 0.984 226 E CA 2.055 58.307 56.400 -0.247 0.000 0.806 226 E CB -0.527 29.080 29.700 -0.154 0.000 0.750 226 E HN 0.552 nan 8.360 nan 0.000 0.458 227 G N 0.889 109.657 108.800 -0.053 0.000 2.476 227 G HA2 -0.272 3.691 3.960 0.005 0.000 0.218 227 G HA3 -0.272 3.691 3.960 0.005 0.000 0.218 227 G C 1.697 176.598 174.900 0.003 0.000 1.164 227 G CA 1.156 46.241 45.100 -0.025 0.000 0.768 227 G HN 0.355 nan 8.290 nan 0.000 0.560 228 I N -0.364 120.227 120.570 0.036 0.000 2.252 228 I HA -0.058 4.115 4.170 0.005 0.000 0.245 228 I C 2.441 178.737 176.117 0.298 0.000 1.102 228 I CA 0.437 61.809 61.300 0.121 0.000 1.385 228 I CB -0.189 37.918 38.000 0.179 0.000 1.064 228 I HN 0.011 nan 8.210 nan 0.000 0.414 229 F N 1.415 121.385 119.950 0.034 0.000 2.065 229 F HA -0.281 4.249 4.527 0.005 0.000 0.298 229 F C 2.406 178.221 175.800 0.026 0.000 1.112 229 F CA 1.404 59.429 58.000 0.041 0.000 1.212 229 F CB -1.089 37.929 39.000 0.031 0.000 0.975 229 F HN 0.151 nan 8.300 nan 0.000 0.476 230 D N -0.540 119.986 120.400 0.210 0.000 2.117 230 D HA -0.160 4.483 4.640 0.005 0.000 0.197 230 D C 2.436 178.768 176.300 0.053 0.000 0.987 230 D CA 0.954 55.012 54.000 0.096 0.000 0.829 230 D CB -0.460 40.373 40.800 0.056 0.000 0.961 230 D HN 0.188 nan 8.370 nan 0.000 0.460 231 R N 0.352 120.863 120.500 0.018 0.000 2.091 231 R HA -0.127 4.216 4.340 0.005 0.000 0.238 231 R C 2.057 178.398 176.300 0.068 0.000 1.136 231 R CA 1.659 57.726 56.100 -0.055 0.000 0.959 231 R CB -0.200 29.922 30.300 -0.297 0.000 0.856 231 R HN 0.097 nan 8.270 nan 0.000 0.437 232 T N 0.437 115.095 114.554 0.174 0.000 2.652 232 T HA -0.142 4.211 4.350 0.005 0.000 0.267 232 T C 1.874 176.633 174.700 0.099 0.000 1.039 232 T CA 1.702 63.935 62.100 0.221 0.000 1.153 232 T CB -0.309 68.655 68.868 0.161 0.000 0.863 232 T HN 0.054 nan 8.240 nan 0.000 0.428 233 V N 2.123 122.063 119.914 0.043 0.000 2.324 233 V HA -0.224 3.899 4.120 0.005 0.000 0.250 233 V C 1.679 177.775 176.094 0.003 0.000 1.060 233 V CA 1.913 64.212 62.300 -0.002 0.000 1.042 233 V CB -0.766 31.053 31.823 -0.007 0.000 0.650 233 V HN 0.556 nan 8.190 nan 0.000 0.450 234 N N -1.196 117.520 118.700 0.026 0.000 2.268 234 N HA 0.014 4.757 4.740 0.005 0.000 0.204 234 N C 1.407 176.941 175.510 0.040 0.000 1.124 234 N CA 0.328 53.390 53.050 0.020 0.000 0.838 234 N CB 0.303 38.797 38.487 0.012 0.000 0.994 234 N HN 0.340 nan 8.380 nan 0.000 0.489 235 T N 0.384 114.981 114.554 0.073 0.000 2.708 235 T HA -0.145 4.208 4.350 0.005 0.000 0.266 235 T C 2.184 176.928 174.700 0.074 0.000 1.037 235 T CA 1.334 63.498 62.100 0.106 0.000 1.146 235 T CB -0.237 68.736 68.868 0.176 0.000 0.865 235 T HN 0.361 nan 8.240 nan 0.000 0.435 236 A N 1.497 124.356 122.820 0.063 0.000 1.892 236 A HA -0.121 4.202 4.320 0.005 0.000 0.218 236 A C 2.240 179.859 177.584 0.058 0.000 1.188 236 A CA 1.690 53.766 52.037 0.066 0.000 0.631 236 A CB -0.973 18.068 19.000 0.068 0.000 0.822 236 A HN 0.413 nan 8.150 nan 0.000 0.447 237 L N 0.051 121.301 121.223 0.045 0.000 2.017 237 L HA -0.155 4.188 4.340 0.005 0.000 0.208 237 L C 2.306 179.198 176.870 0.037 0.000 1.073 237 L CA 2.729 57.593 54.840 0.040 0.000 0.745 237 L CB -0.843 41.232 42.059 0.026 0.000 0.894 237 L HN 0.638 nan 8.230 nan 0.000 0.432 238 E N -0.442 119.779 120.200 0.035 0.000 2.058 238 E HA -0.257 4.096 4.350 0.005 0.000 0.194 238 E C 2.215 178.833 176.600 0.031 0.000 0.997 238 E CA 2.016 58.434 56.400 0.030 0.000 0.801 238 E CB -0.232 29.487 29.700 0.031 0.000 0.746 238 E HN 0.643 nan 8.360 nan 0.000 0.450 239 I N 0.213 120.805 120.570 0.037 0.000 2.286 239 I HA -0.221 3.952 4.170 0.005 0.000 0.245 239 I C 2.417 178.554 176.117 0.033 0.000 1.104 239 I CA 0.441 61.756 61.300 0.026 0.000 1.397 239 I CB -0.132 37.875 38.000 0.013 0.000 1.072 239 I HN 0.047 nan 8.210 nan 0.000 0.417 240 V N 1.455 121.398 119.914 0.048 0.000 2.287 240 V HA -0.309 3.814 4.120 0.005 0.000 0.248 240 V C 2.154 178.274 176.094 0.044 0.000 1.053 240 V CA 2.061 64.396 62.300 0.058 0.000 1.027 240 V CB -0.799 31.070 31.823 0.077 0.000 0.646 240 V HN 0.472 nan 8.190 nan 0.000 0.447 241 N N -0.080 118.642 118.700 0.037 0.000 2.289 241 N HA -0.076 4.667 4.740 0.005 0.000 0.184 241 N C 1.618 177.141 175.510 0.022 0.000 1.016 241 N CA 1.184 54.251 53.050 0.028 0.000 0.872 241 N CB -0.293 38.209 38.487 0.023 0.000 0.973 241 N HN 0.433 nan 8.380 nan 0.000 0.433 242 L N -1.076 120.160 121.223 0.021 0.000 2.270 242 L HA 0.053 4.395 4.340 0.005 0.000 0.210 242 L C 1.426 178.307 176.870 0.019 0.000 1.104 242 L CA 0.560 55.409 54.840 0.016 0.000 0.804 242 L CB 0.161 42.227 42.059 0.012 0.000 0.937 242 L HN 0.101 nan 8.230 nan 0.000 0.450 243 L N -2.821 118.418 121.223 0.026 0.000 1.589 243 L HA 0.601 4.944 4.340 0.005 0.000 0.094 243 L C -0.775 176.123 176.870 0.047 0.000 1.503 243 L CA 0.634 55.494 54.840 0.034 0.000 1.083 243 L CB 0.267 42.348 42.059 0.037 0.000 2.178 243 L HN -0.052 nan 8.230 nan 0.000 0.449 244 A N -1.035 121.823 122.820 0.064 0.000 2.483 244 A HA 0.575 4.898 4.320 0.005 0.000 0.294 244 A C -1.142 176.505 177.584 0.105 0.000 1.077 244 A CA 0.254 52.339 52.037 0.081 0.000 0.633 244 A CB 0.150 19.202 19.000 0.088 0.000 1.318 244 A HN 0.188 nan 8.150 nan 0.000 0.455 245 S N 2.014 117.786 115.700 0.119 0.000 2.575 245 S HA 0.359 4.832 4.470 0.005 0.000 0.295 245 S C -1.869 172.833 174.600 0.170 0.000 1.267 245 S CA -0.504 57.779 58.200 0.139 0.000 1.074 245 S CB -0.211 63.076 63.200 0.145 0.000 0.829 245 S HN 0.466 nan 8.310 nan 0.000 0.497 246 P HA 0.060 nan 4.420 nan 0.000 0.266 246 P C -0.325 177.025 177.300 0.083 0.000 1.193 246 P CA 0.253 63.352 63.100 -0.001 0.000 0.770 246 P CB 0.074 31.764 31.700 -0.016 0.000 0.836 247 Y N -1.218 119.067 120.300 -0.026 0.000 2.472 247 Y HA 0.182 4.735 4.550 0.004 0.000 0.283 247 Y C 1.404 177.279 175.900 -0.041 0.000 1.038 247 Y CA -0.270 57.808 58.100 -0.037 0.000 1.126 247 Y CB -0.854 37.580 38.460 -0.043 0.000 1.374 247 Y HN -0.056 nan 8.280 nan 0.000 0.576 248 V N 1.762 121.527 119.914 -0.248 0.000 2.244 248 V HA -0.187 3.936 4.120 0.005 0.000 0.244 248 V C 2.778 178.819 176.094 -0.089 0.000 1.042 248 V CA 2.524 64.745 62.300 -0.132 0.000 1.006 248 V CB -1.115 30.572 31.823 -0.227 0.000 0.641 248 V HN 0.558 nan 8.190 nan 0.000 0.446 249 A N 0.397 123.143 122.820 -0.124 0.000 1.902 249 A HA -0.086 4.237 4.320 0.005 0.000 0.217 249 A C 0.547 178.097 177.584 -0.058 0.000 1.181 249 A CA 1.896 53.875 52.037 -0.097 0.000 0.623 249 A CB -1.876 17.050 19.000 -0.123 0.000 0.818 249 A HN 0.525 nan 8.150 nan 0.000 0.443 250 P HA -0.171 nan 4.420 nan 0.000 0.215 250 P C 1.816 179.106 177.300 -0.017 0.000 1.157 250 P CA 2.089 65.172 63.100 -0.029 0.000 0.874 250 P CB -0.126 31.571 31.700 -0.005 0.000 0.790 251 A N -0.058 122.766 122.820 0.005 0.000 1.883 251 A HA -0.173 4.150 4.320 0.005 0.000 0.217 251 A C 2.342 179.926 177.584 -0.001 0.000 1.186 251 A CA 2.356 54.399 52.037 0.011 0.000 0.624 251 A CB -1.679 17.343 19.000 0.036 0.000 0.822 251 A HN 0.193 nan 8.150 nan 0.000 0.444 252 A N -0.149 122.664 122.820 -0.013 0.000 1.883 252 A HA 0.093 4.416 4.320 0.005 0.000 0.217 252 A C 2.540 180.117 177.584 -0.012 0.000 1.186 252 A CA 2.419 54.446 52.037 -0.016 0.000 0.624 252 A CB -1.132 17.848 19.000 -0.034 0.000 0.822 252 A HN 1.145 nan 8.150 nan 0.000 0.444 253 A N -0.240 122.568 122.820 -0.020 0.000 1.902 253 A HA -0.099 4.224 4.320 0.005 0.000 0.217 253 A C 2.112 179.695 177.584 -0.002 0.000 1.181 253 A CA 1.647 53.675 52.037 -0.016 0.000 0.623 253 A CB -0.636 18.344 19.000 -0.032 0.000 0.818 253 A HN 0.500 nan 8.150 nan 0.000 0.443 254 I N -0.064 120.503 120.570 -0.005 0.000 2.226 254 I HA -0.212 3.961 4.170 0.005 0.000 0.245 254 I C 2.023 178.159 176.117 0.032 0.000 1.100 254 I CA 0.767 62.072 61.300 0.007 0.000 1.374 254 I CB -0.218 37.779 38.000 -0.004 0.000 1.057 254 I HN 0.223 nan 8.210 nan 0.000 0.413 255 I N 0.652 121.237 120.570 0.026 0.000 2.361 255 I HA -0.260 3.913 4.170 0.005 0.000 0.251 255 I C 2.524 178.667 176.117 0.043 0.000 1.133 255 I CA 1.469 62.791 61.300 0.036 0.000 1.413 255 I CB -1.288 36.726 38.000 0.023 0.000 1.073 255 I HN 0.416 nan 8.210 nan 0.000 0.424 256 E N 0.904 121.124 120.200 0.032 0.000 2.077 256 E HA -0.227 4.126 4.350 0.005 0.000 0.193 256 E C 2.316 178.950 176.600 0.056 0.000 0.989 256 E CA 1.245 57.665 56.400 0.034 0.000 0.800 256 E CB 0.007 29.719 29.700 0.020 0.000 0.746 256 E HN 0.396 nan 8.360 nan 0.000 0.452 257 M N 0.502 120.145 119.600 0.071 0.000 2.099 257 M HA -0.101 4.382 4.480 0.005 0.000 0.262 257 M C 2.522 178.926 176.300 0.174 0.000 1.067 257 M CA 1.709 57.079 55.300 0.117 0.000 1.124 257 M CB -0.224 32.449 32.600 0.121 0.000 1.353 257 M HN 0.209 nan 8.290 nan 0.000 0.410 258 A N -0.047 122.874 122.820 0.170 0.000 1.933 258 A HA -0.218 4.105 4.320 0.005 0.000 0.218 258 A C 2.059 179.751 177.584 0.180 0.000 1.175 258 A CA 1.987 54.154 52.037 0.217 0.000 0.628 258 A CB -0.838 18.262 19.000 0.167 0.000 0.814 258 A HN 0.589 nan 8.150 nan 0.000 0.444 259 E N -0.454 119.812 120.200 0.109 0.000 2.077 259 E HA -0.166 4.187 4.350 0.005 0.000 0.193 259 E C 2.170 178.798 176.600 0.047 0.000 0.989 259 E CA 1.164 57.605 56.400 0.068 0.000 0.800 259 E CB -0.170 29.556 29.700 0.043 0.000 0.746 259 E HN 0.536 nan 8.360 nan 0.000 0.452 260 S N -0.768 114.964 115.700 0.054 0.000 2.383 260 S HA -0.218 4.255 4.470 0.005 0.000 0.229 260 S C 1.747 176.346 174.600 -0.001 0.000 1.030 260 S CA 1.407 59.623 58.200 0.026 0.000 1.002 260 S CB -0.424 62.799 63.200 0.038 0.000 0.829 260 S HN 0.529 nan 8.310 nan 0.000 0.467 261 Y N 1.644 121.866 120.300 -0.130 0.000 2.133 261 Y HA 0.046 4.599 4.550 0.005 0.000 0.287 261 Y C 1.933 177.742 175.900 -0.152 0.000 1.134 261 Y CA 1.653 59.598 58.100 -0.258 0.000 1.133 261 Y CB -0.510 37.644 38.460 -0.510 0.000 0.987 261 Y HN 0.208 nan 8.280 nan 0.000 0.502 262 L N 0.175 121.349 121.223 -0.082 0.000 2.131 262 L HA -0.195 4.148 4.340 0.005 0.000 0.210 262 L C 1.765 178.544 176.870 -0.152 0.000 1.092 262 L CA 1.611 56.370 54.840 -0.136 0.000 0.759 262 L CB -0.369 41.706 42.059 0.028 0.000 0.903 262 L HN 0.172 nan 8.230 nan 0.000 0.435 263 K N -0.681 119.656 120.400 -0.105 0.000 2.373 263 K HA 0.032 4.355 4.320 0.005 0.000 0.202 263 K C -0.187 176.353 176.600 -0.100 0.000 1.025 263 K CA -0.079 56.158 56.287 -0.084 0.000 1.115 263 K CB 0.287 32.763 32.500 -0.040 0.000 0.858 263 K HN -0.003 nan 8.250 nan 0.000 0.525 264 D N 1.405 121.714 120.400 -0.152 0.000 2.735 264 D HA -0.193 4.450 4.640 0.005 0.000 0.235 264 D C 0.274 176.529 176.300 -0.075 0.000 1.175 264 D CA 0.378 54.296 54.000 -0.136 0.000 0.683 264 D CB -1.124 39.591 40.800 -0.141 0.000 1.008 264 D HN 0.339 nan 8.370 nan 0.000 0.416 265 I N 0.587 121.125 120.570 -0.054 0.000 2.852 265 I HA -0.051 4.122 4.170 0.005 0.000 0.264 265 I C 1.475 177.580 176.117 -0.020 0.000 1.179 265 I CA 0.301 61.583 61.300 -0.029 0.000 1.480 265 I CB -0.187 37.804 38.000 -0.014 0.000 1.111 265 I HN 0.200 nan 8.210 nan 0.000 0.441 266 K N 1.491 121.878 120.400 -0.022 0.000 3.117 266 K HA -0.157 4.166 4.320 0.005 0.000 0.269 266 K C -0.267 176.335 176.600 0.002 0.000 1.098 266 K CA 0.478 56.758 56.287 -0.011 0.000 0.785 266 K CB -1.607 30.884 32.500 -0.014 0.000 1.242 266 K HN 0.377 nan 8.250 nan 0.000 0.491 267 K N 0.950 121.355 120.400 0.008 0.000 2.436 267 K HA 0.120 4.443 4.320 0.005 0.000 0.275 267 K C 0.448 177.061 176.600 0.022 0.000 0.999 267 K CA -0.091 56.206 56.287 0.016 0.000 0.980 267 K CB 0.823 33.336 32.500 0.021 0.000 0.919 267 K HN -0.061 nan 8.250 nan 0.000 0.484 268 V N 5.520 125.448 119.914 0.024 0.000 2.432 268 V HA 0.220 4.343 4.120 0.005 0.000 0.271 268 V C 0.045 176.157 176.094 0.029 0.000 1.046 268 V CA -0.262 62.054 62.300 0.027 0.000 0.945 268 V CB 0.105 31.944 31.823 0.028 0.000 0.992 268 V HN 0.517 nan 8.190 nan 0.000 0.471 269 L N 5.286 126.530 121.223 0.034 0.000 2.436 269 L HA 0.514 4.857 4.340 0.005 0.000 0.268 269 L C -0.545 176.345 176.870 0.033 0.000 0.974 269 L CA -0.873 53.987 54.840 0.033 0.000 0.826 269 L CB 2.399 44.484 42.059 0.044 0.000 1.291 269 L HN 0.302 nan 8.230 nan 0.000 0.406 270 V N 2.205 122.132 119.914 0.021 0.000 2.439 270 V HA 0.218 4.341 4.120 0.005 0.000 0.271 270 V C 0.024 176.130 176.094 0.019 0.000 1.040 270 V CA 0.057 62.368 62.300 0.018 0.000 1.002 270 V CB 0.445 32.269 31.823 0.001 0.000 1.000 270 V HN 0.822 nan 8.190 nan 0.000 0.477 271 C N 2.862 122.181 119.300 0.032 0.000 3.236 271 C HA 0.561 5.024 4.460 0.005 0.000 0.312 271 C C 0.455 175.472 174.990 0.044 0.000 1.374 271 C CA -0.883 58.154 59.018 0.032 0.000 1.455 271 C CB 2.043 29.812 27.740 0.049 0.000 1.834 271 C HN 0.696 nan 8.230 nan 0.000 0.460 272 S N 0.752 116.486 115.700 0.056 0.000 2.499 272 S HA 0.587 5.060 4.470 0.005 0.000 0.275 272 S C -0.295 174.404 174.600 0.166 0.000 1.257 272 S CA 0.267 58.533 58.200 0.112 0.000 1.050 272 S CB 0.210 63.489 63.200 0.131 0.000 0.937 272 S HN 0.831 nan 8.310 nan 0.000 0.490 273 T N 4.190 118.768 114.554 0.040 0.000 2.900 273 T HA 0.413 4.766 4.350 0.005 0.000 0.303 273 T C -0.948 173.244 174.700 -0.846 0.000 1.142 273 T CA -0.743 61.200 62.100 -0.263 0.000 1.007 273 T CB 0.853 69.631 68.868 -0.150 0.000 1.156 273 T HN 0.562 nan 8.240 nan 0.000 0.490 274 L N 4.601 124.786 121.223 -1.731 0.000 2.660 274 L HA 0.300 4.643 4.340 0.005 0.000 0.272 274 L C -0.702 175.852 176.870 -0.527 0.000 1.194 274 L CA 0.676 54.652 54.840 -1.441 0.000 0.945 274 L CB -0.401 40.929 42.059 -1.216 0.000 1.212 274 L HN 0.523 nan 8.230 nan 0.000 0.490 275 L N 6.281 127.339 121.223 -0.274 0.000 2.305 275 L HA 0.321 4.664 4.340 0.005 0.000 0.281 275 L C 0.444 177.289 176.870 -0.042 0.000 1.085 275 L CA -0.141 54.664 54.840 -0.059 0.000 0.813 275 L CB 0.616 42.744 42.059 0.115 0.000 1.157 275 L HN 0.644 nan 8.230 nan 0.000 0.436 276 E N 2.480 122.655 120.200 -0.041 0.000 3.582 276 E HA 0.299 4.652 4.350 0.005 0.000 0.217 276 E C 0.744 177.328 176.600 -0.026 0.000 1.092 276 E CA 0.088 56.471 56.400 -0.028 0.000 1.365 276 E CB 0.966 30.641 29.700 -0.043 0.000 1.278 276 E HN 0.990 nan 8.360 nan 0.000 0.439 277 G N 0.971 109.765 108.800 -0.010 0.000 2.231 277 G HA2 -0.258 3.705 3.960 0.005 0.000 0.206 277 G HA3 -0.258 3.705 3.960 0.005 0.000 0.206 277 G C 0.308 175.164 174.900 -0.074 0.000 0.996 277 G CA -0.619 44.459 45.100 -0.035 0.000 0.645 277 G HN 0.289 nan 8.290 nan 0.000 0.498 278 Q N -0.681 119.066 119.800 -0.090 0.000 2.361 278 Q HA 0.521 4.864 4.340 0.005 0.000 0.276 278 Q C 0.794 176.692 176.000 -0.170 0.000 1.022 278 Q CA 0.330 55.973 55.803 -0.266 0.000 0.898 278 Q CB -0.009 28.542 28.738 -0.312 0.000 1.246 278 Q HN 0.626 nan 8.270 nan 0.000 0.410 279 Y N -0.086 120.091 120.300 -0.206 0.000 4.851 279 Y HA -0.312 4.241 4.550 0.005 0.000 0.235 279 Y C 1.159 176.968 175.900 -0.152 0.000 0.998 279 Y CA 1.185 59.116 58.100 -0.281 0.000 1.980 279 Y CB -1.940 36.068 38.460 -0.753 0.000 1.561 279 Y HN 0.963 nan 8.280 nan 0.000 0.585 280 G N -1.001 107.750 108.800 -0.081 0.000 2.132 280 G HA2 -0.263 3.700 3.960 0.005 0.000 0.228 280 G HA3 -0.263 3.700 3.960 0.005 0.000 0.228 280 G C -0.262 174.433 174.900 -0.341 0.000 1.000 280 G CA 0.144 45.124 45.100 -0.199 0.000 0.693 280 G HN 0.700 nan 8.290 nan 0.000 0.515 281 H N -0.387 118.723 119.070 0.066 0.000 2.622 281 H HA 0.772 5.331 4.556 0.005 0.000 0.363 281 H C -0.479 174.891 175.328 0.069 0.000 1.151 281 H CA 0.037 56.143 56.048 0.098 0.000 1.184 281 H CB 2.284 32.154 29.762 0.180 0.000 1.643 281 H HN 0.184 nan 8.280 nan 0.000 0.531 282 S N 1.626 117.439 115.700 0.188 0.000 2.607 282 S HA 0.303 4.776 4.470 0.005 0.000 0.273 282 S C -0.627 174.050 174.600 0.127 0.000 1.148 282 S CA -0.907 57.361 58.200 0.113 0.000 0.833 282 S CB 1.911 65.152 63.200 0.067 0.000 1.130 282 S HN 0.824 nan 8.310 nan 0.000 0.470 286 F N 4.200 124.154 119.950 0.006 0.000 2.397 286 F HA 0.860 5.390 4.527 0.005 0.000 0.331 286 F C 0.953 176.741 175.800 -0.021 0.000 1.090 286 F CA -0.128 57.861 58.000 -0.017 0.000 1.065 286 F CB 1.793 40.766 39.000 -0.045 0.000 1.184 286 F HN 0.474 nan 8.300 nan 0.000 0.499 287 G N 0.186 109.062 108.800 0.128 0.000 2.677 287 G HA2 0.501 4.464 3.960 0.005 0.000 0.291 287 G HA3 0.501 4.464 3.960 0.005 0.000 0.291 287 G C -1.056 173.868 174.900 0.040 0.000 1.435 287 G CA -0.727 44.392 45.100 0.031 0.000 0.826 287 G HN 0.844 nan 8.290 nan 0.000 0.491 288 G N -0.534 108.234 108.800 -0.054 0.000 2.358 288 G HA2 0.515 4.478 3.960 0.005 0.000 0.273 288 G HA3 0.515 4.478 3.960 0.005 0.000 0.273 288 G C -0.186 174.743 174.900 0.049 0.000 1.215 288 G CA 0.516 45.605 45.100 -0.019 0.000 0.910 288 G HN 0.770 nan 8.290 nan 0.000 0.467 289 T N 3.423 118.034 114.554 0.095 0.000 2.894 289 T HA 0.613 4.966 4.350 0.005 0.000 0.309 289 T C -2.856 171.896 174.700 0.086 0.000 1.208 289 T CA -1.251 60.938 62.100 0.148 0.000 1.016 289 T CB 2.301 71.358 68.868 0.315 0.000 1.192 289 T HN 0.287 nan 8.240 nan 0.000 0.491 290 P HA 0.327 nan 4.420 nan 0.000 0.265 290 P C -1.081 176.248 177.300 0.047 0.000 1.193 290 P CA -0.162 62.963 63.100 0.042 0.000 0.765 290 P CB 0.273 31.988 31.700 0.026 0.000 0.823 291 L N 1.454 122.702 121.223 0.042 0.000 2.397 291 L HA 0.736 5.079 4.340 0.005 0.000 0.251 291 L C -0.895 175.997 176.870 0.038 0.000 1.064 291 L CA -1.299 53.565 54.840 0.039 0.000 0.859 291 L CB 0.905 42.991 42.059 0.044 0.000 1.468 291 L HN 0.014 nan 8.230 nan 0.000 0.411 292 V N 2.515 122.449 119.914 0.033 0.000 2.384 292 V HA 0.513 4.636 4.120 0.005 0.000 0.287 292 V C -0.423 175.689 176.094 0.032 0.000 1.020 292 V CA -0.308 62.009 62.300 0.027 0.000 0.850 292 V CB 1.432 33.265 31.823 0.016 0.000 0.987 292 V HN 0.506 nan 8.190 nan 0.000 0.436 293 I N 4.914 125.503 120.570 0.032 0.000 2.307 293 I HA 0.649 4.822 4.170 0.005 0.000 0.289 293 I C 0.736 176.844 176.117 -0.015 0.000 1.021 293 I CA 0.225 61.537 61.300 0.020 0.000 1.224 293 I CB 0.779 38.809 38.000 0.051 0.000 1.376 293 I HN 0.699 nan 8.210 nan 0.000 0.470 294 G N 3.394 112.170 108.800 -0.039 0.000 3.211 294 G HA2 0.504 4.467 3.960 0.005 0.000 0.262 294 G HA3 0.504 4.467 3.960 0.005 0.000 0.262 294 G C 0.759 175.564 174.900 -0.159 0.000 1.352 294 G CA -0.158 44.894 45.100 -0.079 0.000 1.004 294 G HN 0.577 nan 8.290 nan 0.000 0.559 295 G N -1.121 107.544 108.800 -0.226 0.000 2.498 295 G HA2 -0.019 3.944 3.960 0.005 0.000 0.219 295 G HA3 -0.019 3.944 3.960 0.005 0.000 0.219 295 G C 1.521 176.244 174.900 -0.296 0.000 1.119 295 G CA 2.145 47.003 45.100 -0.404 0.000 0.766 295 G HN 1.077 nan 8.290 nan 0.000 0.552 296 T N -3.177 111.326 114.554 -0.087 0.000 3.086 296 T HA 0.492 4.845 4.350 0.005 0.000 0.250 296 T C 1.238 176.021 174.700 0.139 0.000 1.074 296 T CA 0.903 63.027 62.100 0.040 0.000 0.988 296 T CB 0.473 69.356 68.868 0.025 0.000 0.988 296 T HN 1.333 nan 8.240 nan 0.000 0.530 297 G N 0.979 109.842 108.800 0.104 0.000 2.358 297 G HA2 -0.032 3.931 3.960 0.005 0.000 0.198 297 G HA3 -0.032 3.931 3.960 0.005 0.000 0.198 297 G C -0.840 174.075 174.900 0.025 0.000 1.220 297 G CA -0.518 44.566 45.100 -0.025 0.000 1.187 297 G HN 0.581 nan 8.290 nan 0.000 0.544 298 V N 2.732 122.732 119.914 0.143 0.000 2.450 298 V HA 0.312 4.435 4.120 0.005 0.000 0.281 298 V C 0.823 176.949 176.094 0.054 0.000 1.019 298 V CA 0.619 62.979 62.300 0.101 0.000 1.062 298 V CB 0.401 32.285 31.823 0.101 0.000 0.979 298 V HN 0.586 nan 8.190 nan 0.000 0.477 302 V N 3.383 123.291 119.914 -0.009 0.000 2.370 302 V HA 0.517 4.640 4.120 0.005 0.000 0.283 302 V C -0.144 175.939 176.094 -0.018 0.000 1.023 302 V CA -0.434 61.861 62.300 -0.010 0.000 0.857 302 V CB 1.190 32.995 31.823 -0.029 0.000 0.985 302 V HN 0.592 nan 8.190 nan 0.000 0.443 303 I N 4.039 124.609 120.570 0.001 0.000 2.321 303 I HA 0.391 4.564 4.170 0.005 0.000 0.291 303 I C 0.269 176.375 176.117 -0.019 0.000 0.998 303 I CA -0.231 61.063 61.300 -0.009 0.000 1.227 303 I CB 1.481 39.489 38.000 0.012 0.000 1.368 303 I HN 0.663 nan 8.210 nan 0.000 0.466 304 E N 7.421 127.554 120.200 -0.113 0.000 2.115 304 E HA 0.372 4.725 4.350 0.005 0.000 0.282 304 E C -0.819 175.694 176.600 -0.145 0.000 0.987 304 E CA -0.701 55.524 56.400 -0.292 0.000 0.797 304 E CB 0.988 30.371 29.700 -0.528 0.000 1.086 304 E HN 0.513 nan 8.360 nan 0.000 0.397 305 L N 3.858 125.097 121.223 0.027 0.000 2.483 305 L HA 0.004 4.347 4.340 0.005 0.000 0.276 305 L C 0.589 177.508 176.870 0.081 0.000 1.213 305 L CA 0.346 55.230 54.840 0.072 0.000 0.843 305 L CB 0.353 42.409 42.059 -0.005 0.000 1.107 305 L HN 0.558 nan 8.230 nan 0.000 0.487 306 Q N 3.542 123.427 119.800 0.141 0.000 2.844 306 Q HA 0.320 4.663 4.340 0.005 0.000 0.235 306 Q C -0.787 175.323 176.000 0.183 0.000 1.336 306 Q CA -0.115 55.756 55.803 0.112 0.000 1.026 306 Q CB 0.255 29.043 28.738 0.084 0.000 1.513 306 Q HN 0.447 nan 8.270 nan 0.000 0.577 307 L N 2.162 123.490 121.223 0.176 0.000 2.426 307 L HA 0.121 4.464 4.340 0.005 0.000 0.271 307 L C 0.762 177.713 176.870 0.136 0.000 1.169 307 L CA -0.573 54.386 54.840 0.199 0.000 0.836 307 L CB 0.126 42.299 42.059 0.190 0.000 1.112 307 L HN 0.564 nan 8.230 nan 0.000 0.465 308 N N 2.029 120.809 118.700 0.132 0.000 2.347 308 N HA 0.159 4.902 4.740 0.005 0.000 0.253 308 N C 0.768 176.330 175.510 0.087 0.000 1.274 308 N CA 0.104 53.209 53.050 0.091 0.000 0.941 308 N CB 0.464 38.998 38.487 0.078 0.000 1.200 308 N HN 0.620 nan 8.380 nan 0.000 0.514 309 A N 0.237 123.097 122.820 0.067 0.000 1.884 309 A HA -0.289 4.034 4.320 0.005 0.000 0.219 309 A C 1.871 179.501 177.584 0.076 0.000 1.197 309 A CA 2.257 54.332 52.037 0.064 0.000 0.637 309 A CB -1.265 17.764 19.000 0.048 0.000 0.827 309 A HN 0.853 nan 8.150 nan 0.000 0.450 310 E N -0.077 120.168 120.200 0.075 0.000 2.077 310 E HA -0.164 4.189 4.350 0.005 0.000 0.193 310 E C 1.935 178.593 176.600 0.098 0.000 0.989 310 E CA 1.508 57.955 56.400 0.078 0.000 0.800 310 E CB -0.276 29.467 29.700 0.072 0.000 0.746 310 E HN 0.787 nan 8.360 nan 0.000 0.452 311 E N 0.702 120.972 120.200 0.116 0.000 2.077 311 E HA -0.170 4.183 4.350 0.005 0.000 0.193 311 E C 1.973 178.667 176.600 0.157 0.000 0.989 311 E CA 0.836 57.321 56.400 0.141 0.000 0.800 311 E CB -0.021 29.782 29.700 0.171 0.000 0.746 311 E HN 0.070 nan 8.360 nan 0.000 0.452 312 K N 0.458 120.946 120.400 0.146 0.000 2.097 312 K HA -0.113 4.210 4.320 0.005 0.000 0.205 312 K C 2.024 178.737 176.600 0.188 0.000 1.050 312 K CA 1.325 57.713 56.287 0.168 0.000 0.938 312 K CB -0.008 32.567 32.500 0.124 0.000 0.718 312 K HN 0.064 nan 8.250 nan 0.000 0.442 313 T N 1.707 116.342 114.554 0.136 0.000 2.684 313 T HA -0.113 4.240 4.350 0.005 0.000 0.267 313 T C 1.713 176.480 174.700 0.111 0.000 1.036 313 T CA 1.186 63.356 62.100 0.116 0.000 1.148 313 T CB -0.013 68.905 68.868 0.083 0.000 0.863 313 T HN 0.186 nan 8.240 nan 0.000 0.436 314 K N 0.672 121.133 120.400 0.102 0.000 2.063 314 K HA -0.018 4.305 4.320 0.005 0.000 0.208 314 K C 1.969 178.595 176.600 0.043 0.000 1.048 314 K CA 1.153 57.477 56.287 0.062 0.000 0.928 314 K CB -0.880 31.652 32.500 0.054 0.000 0.713 314 K HN 0.398 nan 8.250 nan 0.000 0.442 315 F N 2.609 122.534 119.950 -0.043 0.000 2.102 315 F HA -0.226 4.304 4.527 0.005 0.000 0.298 315 F C 1.796 177.540 175.800 -0.093 0.000 1.105 315 F CA 1.553 59.486 58.000 -0.111 0.000 1.239 315 F CB 0.012 38.924 39.000 -0.147 0.000 0.991 315 F HN 0.053 nan 8.300 nan 0.000 0.474 316 D N 0.352 120.929 120.400 0.296 0.000 2.104 316 D HA -0.205 4.438 4.640 0.005 0.000 0.194 316 D C 2.099 178.439 176.300 0.066 0.000 0.994 316 D CA 1.673 55.829 54.000 0.259 0.000 0.830 316 D CB -0.508 40.458 40.800 0.276 0.000 0.959 316 D HN 0.458 nan 8.370 nan 0.000 0.452 317 E N 0.390 120.608 120.200 0.030 0.000 2.118 317 E HA -0.144 4.209 4.350 0.005 0.000 0.195 317 E C 2.051 178.595 176.600 -0.094 0.000 0.992 317 E CA 0.999 57.385 56.400 -0.022 0.000 0.804 317 E CB -0.028 29.662 29.700 -0.016 0.000 0.741 317 E HN 0.224 nan 8.360 nan 0.000 0.458 318 A N 0.690 123.403 122.820 -0.179 0.000 1.873 318 A HA -0.127 4.196 4.320 0.005 0.000 0.215 318 A C 2.478 179.909 177.584 -0.254 0.000 1.186 318 A CA 1.094 52.974 52.037 -0.262 0.000 0.616 318 A CB -0.586 18.151 19.000 -0.438 0.000 0.823 318 A HN 0.118 nan 8.150 nan 0.000 0.442 319 V N 0.018 119.748 119.914 -0.306 0.000 2.358 319 V HA -0.229 3.894 4.120 0.005 0.000 0.246 319 V C 3.062 179.085 176.094 -0.119 0.000 1.047 319 V CA 1.776 63.922 62.300 -0.257 0.000 1.035 319 V CB -1.287 30.263 31.823 -0.455 0.000 0.658 319 V HN 0.614 nan 8.190 nan 0.000 0.452 320 A N 0.194 122.971 122.820 -0.072 0.000 1.927 320 A HA -0.330 3.993 4.320 0.005 0.000 0.220 320 A C 2.204 179.766 177.584 -0.038 0.000 1.185 320 A CA 2.460 54.487 52.037 -0.017 0.000 0.639 320 A CB -0.528 18.477 19.000 0.008 0.000 0.820 320 A HN 0.599 nan 8.150 nan 0.000 0.451 321 E N -0.497 119.663 120.200 -0.066 0.000 2.072 321 E HA -0.095 4.258 4.350 0.005 0.000 0.190 321 E C 2.015 178.574 176.600 -0.070 0.000 0.982 321 E CA 1.920 58.278 56.400 -0.070 0.000 0.803 321 E CB -0.649 29.000 29.700 -0.085 0.000 0.755 321 E HN 0.513 nan 8.360 nan 0.000 0.453 322 T N 0.843 115.351 114.554 -0.077 0.000 2.665 322 T HA -0.187 4.166 4.350 0.005 0.000 0.268 322 T C 1.727 176.407 174.700 -0.033 0.000 1.035 322 T CA 1.858 63.924 62.100 -0.058 0.000 1.151 322 T CB -0.243 68.590 68.868 -0.059 0.000 0.862 322 T HN 0.189 nan 8.240 nan 0.000 0.438 323 K N 0.499 120.887 120.400 -0.019 0.000 2.057 323 K HA -0.062 4.261 4.320 0.005 0.000 0.207 323 K C 2.572 179.168 176.600 -0.007 0.000 1.049 323 K CA 0.997 57.287 56.287 0.005 0.000 0.931 323 K CB -0.158 32.358 32.500 0.027 0.000 0.714 323 K HN 0.178 nan 8.250 nan 0.000 0.440 324 R N 0.885 121.372 120.500 -0.022 0.000 2.094 324 R HA -0.158 4.185 4.340 0.005 0.000 0.239 324 R C 2.268 178.535 176.300 -0.054 0.000 1.137 324 R CA 1.978 58.057 56.100 -0.035 0.000 0.943 324 R CB -0.159 30.113 30.300 -0.047 0.000 0.850 324 R HN 0.180 nan 8.270 nan 0.000 0.433 325 M N 0.106 119.666 119.600 -0.066 0.000 2.175 325 M HA -0.164 4.319 4.480 0.005 0.000 0.264 325 M C 2.395 178.652 176.300 -0.072 0.000 1.063 325 M CA 1.608 56.857 55.300 -0.084 0.000 1.119 325 M CB -0.217 32.329 32.600 -0.091 0.000 1.377 325 M HN 0.114 nan 8.290 nan 0.000 0.415 326 K N 0.861 121.234 120.400 -0.046 0.000 2.097 326 K HA -0.120 4.203 4.320 0.005 0.000 0.206 326 K C 1.756 178.342 176.600 -0.024 0.000 1.049 326 K CA 1.479 57.746 56.287 -0.033 0.000 0.933 326 K CB -0.077 32.421 32.500 -0.004 0.000 0.717 326 K HN 0.285 nan 8.250 nan 0.000 0.442 327 A N 0.544 123.359 122.820 -0.008 0.000 2.209 327 A HA 0.015 4.338 4.320 0.005 0.000 0.212 327 A C 1.612 179.206 177.584 0.017 0.000 1.158 327 A CA 0.700 52.750 52.037 0.021 0.000 0.742 327 A CB -0.279 18.739 19.000 0.029 0.000 0.790 327 A HN 0.323 nan 8.150 nan 0.000 0.472 328 L N -0.006 121.196 121.223 -0.035 0.000 2.592 328 L HA 0.126 4.469 4.340 0.005 0.000 0.227 328 L C 1.975 178.809 176.870 -0.060 0.000 1.127 328 L CA 0.059 54.876 54.840 -0.038 0.000 0.884 328 L CB -0.288 41.689 42.059 -0.137 0.000 1.065 328 L HN 0.609 nan 8.230 nan 0.000 0.457 329 I N -2.896 117.591 120.570 -0.139 0.000 2.567 329 I HA -0.221 3.952 4.170 0.005 0.000 0.257 329 I C 1.080 176.942 176.117 -0.425 0.000 1.184 329 I CA 1.614 62.735 61.300 -0.297 0.000 1.451 329 I CB -0.473 37.293 38.000 -0.391 0.000 1.089 329 I HN 0.294 nan 8.210 nan 0.000 0.441 330 H N -0.500 118.599 119.070 0.047 0.000 2.512 330 H HA 0.303 4.862 4.556 0.005 0.000 0.276 330 H C 0.122 175.517 175.328 0.111 0.000 1.126 330 H CA -0.365 55.728 56.048 0.075 0.000 1.060 330 H CB -0.181 29.631 29.762 0.085 0.000 1.646 330 H HN 0.326 nan 8.280 nan 0.000 0.571 331 H N 0.611 119.685 119.070 0.008 0.000 2.562 331 H HA 0.199 4.758 4.556 0.005 0.000 0.352 331 H C -0.546 174.684 175.328 -0.164 0.000 1.125 331 H CA 0.211 56.255 56.048 -0.008 0.000 1.379 331 H CB 0.710 30.440 29.762 -0.052 0.000 1.464 331 H HN 0.432 nan 8.280 nan 0.000 0.563 332 H N 0.000 118.685 119.070 -0.642 0.000 2.539 332 H HA 0.000 4.559 4.556 0.005 0.000 0.296 332 H CA 0.000 55.830 56.048 -0.363 0.000 1.023 332 H CB 0.000 29.650 29.762 -0.187 0.000 1.292 332 H HN 0.000 nan 8.280 nan 0.000 0.496