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 2bfq_1_A DATA FIRST_RESID 2 DATA SEQUENCE EVLFEAKVGD ITLKLAQGDI TQYPAKAIVN AANKRLEHGG GVAYAIAKAC DATA SEQUENCE AGDAGLYTEI SKKAMREQFG RDYIDHGEVV VTPAMNLEER GIKYVFHTVG DATA SEQUENCE PICSGMWSEE LKEKLYKAFL GPLEKAEEMG VESIAFPAVS AGIYGCDLEK DATA SEQUENCE VVETFLEAVK NFKGSAVKEV ALVIYDRKSA EVALKVFERS L 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.621 176.600 0.035 0.000 1.382 2 E CA 0.000 56.413 56.400 0.021 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 V N 6.369 126.307 119.914 0.039 0.000 2.488 3 V HA 0.171 4.299 4.120 0.014 0.000 0.277 3 V C 1.139 177.245 176.094 0.020 0.000 1.046 3 V CA 0.079 62.407 62.300 0.047 0.000 0.986 3 V CB 1.072 32.931 31.823 0.060 0.000 0.989 3 V HN 0.711 nan 8.190 nan 0.000 0.475 4 L N 4.398 125.627 121.223 0.010 0.000 2.556 4 L HA 0.442 4.790 4.340 0.014 0.000 0.226 4 L C 0.085 177.025 176.870 0.115 0.000 1.089 4 L CA 0.628 55.482 54.840 0.024 0.000 0.864 4 L CB 0.234 42.281 42.059 -0.020 0.000 1.067 4 L HN 0.519 nan 8.230 nan 0.000 0.477 5 F N 0.087 119.972 119.950 -0.108 0.000 2.665 5 F HA 0.443 4.978 4.527 0.013 0.000 0.308 5 F C -1.101 174.705 175.800 0.010 0.000 1.112 5 F CA -0.734 57.233 58.000 -0.054 0.000 0.972 5 F CB 1.947 40.884 39.000 -0.105 0.000 1.295 5 F HN -0.213 nan 8.300 nan 0.000 0.440 6 E N 3.628 123.723 120.200 -0.175 0.000 2.304 6 E HA 0.783 5.141 4.350 0.014 0.000 0.277 6 E C -2.021 174.544 176.600 -0.058 0.000 0.898 6 E CA -0.710 55.691 56.400 0.003 0.000 0.764 6 E CB 2.000 31.684 29.700 -0.026 0.000 1.216 6 E HN 0.920 nan 8.360 nan 0.000 0.419 7 A N 3.407 126.319 122.820 0.153 0.000 2.602 7 A HA 0.676 5.005 4.320 0.014 0.000 0.290 7 A C -1.602 176.062 177.584 0.133 0.000 1.114 7 A CA -0.855 51.266 52.037 0.141 0.000 0.683 7 A CB 1.720 20.904 19.000 0.306 0.000 1.281 7 A HN 0.453 nan 8.150 nan 0.000 0.416 8 K N -0.200 120.257 120.400 0.095 0.000 2.138 8 K HA 0.662 4.990 4.320 0.014 0.000 0.263 8 K C -1.353 175.290 176.600 0.071 0.000 0.965 8 K CA -0.181 56.153 56.287 0.079 0.000 0.868 8 K CB 1.746 34.279 32.500 0.055 0.000 1.083 8 K HN 0.411 nan 8.250 nan 0.000 0.443 9 V N 4.242 124.194 119.914 0.063 0.000 2.327 9 V HA 0.468 4.596 4.120 0.014 0.000 0.272 9 V C 0.559 176.682 176.094 0.048 0.000 1.019 9 V CA 0.145 62.470 62.300 0.041 0.000 0.814 9 V CB 0.264 32.099 31.823 0.020 0.000 1.040 9 V HN 1.043 nan 8.190 nan 0.000 0.440 10 G N 5.092 113.914 108.800 0.038 0.000 2.550 10 G HA2 -0.296 3.672 3.960 0.014 0.000 0.277 10 G HA3 -0.296 3.672 3.960 0.014 0.000 0.277 10 G C 0.291 175.218 174.900 0.045 0.000 1.190 10 G CA 0.707 45.827 45.100 0.034 0.000 0.971 10 G HN 0.635 nan 8.290 nan 0.000 0.559 11 D N 0.711 121.141 120.400 0.051 0.000 2.340 11 D HA 0.287 4.935 4.640 0.014 0.000 0.220 11 D C 1.051 177.399 176.300 0.080 0.000 1.039 11 D CA 0.236 54.270 54.000 0.058 0.000 0.866 11 D CB 0.149 40.980 40.800 0.051 0.000 0.913 11 D HN 0.475 nan 8.370 nan 0.000 0.523 12 I N 0.791 121.419 120.570 0.096 0.000 2.365 12 I HA 0.121 4.299 4.170 0.014 0.000 0.291 12 I C 0.200 176.379 176.117 0.103 0.000 1.004 12 I CA -0.267 61.102 61.300 0.115 0.000 1.311 12 I CB 1.515 39.599 38.000 0.141 0.000 1.401 12 I HN -0.226 nan 8.210 nan 0.000 0.491 13 T N 7.461 122.080 114.554 0.109 0.000 2.728 13 T HA 0.357 4.715 4.350 0.014 0.000 0.296 13 T C -0.390 174.398 174.700 0.146 0.000 0.940 13 T CA -0.283 61.885 62.100 0.113 0.000 1.013 13 T CB 0.644 69.572 68.868 0.101 0.000 0.912 13 T HN 0.195 nan 8.240 nan 0.000 0.484 14 L N 4.682 126.009 121.223 0.173 0.000 2.307 14 L HA 0.610 4.958 4.340 0.014 0.000 0.284 14 L C -0.479 176.573 176.870 0.304 0.000 1.023 14 L CA -0.141 54.844 54.840 0.241 0.000 0.810 14 L CB 0.751 42.955 42.059 0.241 0.000 1.231 14 L HN 0.461 nan 8.230 nan 0.000 0.423 15 K N 4.567 125.140 120.400 0.288 0.000 2.375 15 K HA 0.612 4.941 4.320 0.014 0.000 0.249 15 K C -1.715 174.946 176.600 0.103 0.000 0.942 15 K CA -0.946 55.473 56.287 0.220 0.000 0.806 15 K CB 2.466 35.074 32.500 0.180 0.000 1.227 15 K HN 0.487 nan 8.250 nan 0.000 0.430 16 L N 1.674 122.839 121.223 -0.097 0.000 2.322 16 L HA 0.736 5.084 4.340 0.014 0.000 0.281 16 L C -1.366 175.402 176.870 -0.170 0.000 1.014 16 L CA -0.052 54.550 54.840 -0.397 0.000 0.815 16 L CB 1.474 42.941 42.059 -0.987 0.000 1.247 16 L HN 0.793 nan 8.230 nan 0.000 0.421 17 A N 4.525 127.263 122.820 -0.137 0.000 2.498 17 A HA 0.679 5.007 4.320 0.014 0.000 0.298 17 A C -1.429 176.135 177.584 -0.034 0.000 1.075 17 A CA -0.616 51.406 52.037 -0.024 0.000 0.714 17 A CB 1.542 20.614 19.000 0.120 0.000 1.299 17 A HN 0.708 nan 8.150 nan 0.000 0.407 18 Q N 0.817 120.618 119.800 0.001 0.000 2.333 18 Q HA 0.579 4.927 4.340 0.014 0.000 0.265 18 Q C -0.059 175.964 176.000 0.038 0.000 0.989 18 Q CA 0.125 55.929 55.803 0.003 0.000 0.842 18 Q CB 1.408 30.133 28.738 -0.022 0.000 1.262 18 Q HN 1.606 nan 8.270 nan 0.000 0.451 19 G N 2.507 111.353 108.800 0.076 0.000 2.333 19 G HA2 0.004 3.972 3.960 0.014 0.000 0.288 19 G HA3 0.004 3.972 3.960 0.014 0.000 0.288 19 G C -1.923 173.119 174.900 0.238 0.000 1.286 19 G CA -0.744 44.423 45.100 0.111 0.000 0.865 19 G HN 0.567 nan 8.290 nan 0.000 0.506 20 D N 0.067 120.603 120.400 0.227 0.000 2.280 20 D HA 0.331 4.979 4.640 0.014 0.000 0.243 20 D C 1.492 177.863 176.300 0.119 0.000 1.129 20 D CA -0.622 53.518 54.000 0.233 0.000 0.848 20 D CB 1.406 42.333 40.800 0.210 0.000 1.107 20 D HN 0.380 nan 8.370 nan 0.000 0.471 21 I N 3.067 123.666 120.570 0.048 0.000 2.423 21 I HA -0.267 3.911 4.170 0.014 0.000 0.254 21 I C 1.774 177.907 176.117 0.026 0.000 1.151 21 I CA 1.446 62.764 61.300 0.030 0.000 1.421 21 I CB 0.138 38.109 38.000 -0.049 0.000 1.079 21 I HN 0.528 nan 8.210 nan 0.000 0.431 22 T N -2.417 112.129 114.554 -0.014 0.000 3.163 22 T HA -0.093 4.265 4.350 0.014 0.000 0.260 22 T C 1.317 176.008 174.700 -0.016 0.000 1.156 22 T CA 0.716 62.791 62.100 -0.041 0.000 1.072 22 T CB -0.147 68.675 68.868 -0.075 0.000 0.937 22 T HN 0.531 nan 8.240 nan 0.000 0.528 23 Q N -0.811 119.005 119.800 0.027 0.000 2.171 23 Q HA 0.282 4.630 4.340 0.014 0.000 0.218 23 Q C -0.719 175.284 176.000 0.004 0.000 0.822 23 Q CA -0.507 55.301 55.803 0.008 0.000 0.987 23 Q CB 0.484 29.232 28.738 0.016 0.000 1.144 23 Q HN 0.636 nan 8.270 nan 0.000 0.494 24 Y N 3.724 124.002 120.300 -0.037 0.000 2.359 24 Y HA 0.140 4.698 4.550 0.013 0.000 0.330 24 Y C -1.971 173.906 175.900 -0.040 0.000 1.143 24 Y CA -2.309 55.773 58.100 -0.030 0.000 1.318 24 Y CB 0.927 39.371 38.460 -0.026 0.000 1.234 24 Y HN -0.021 nan 8.280 nan 0.000 0.522 25 P HA 0.257 nan 4.420 nan 0.000 0.238 25 P C -1.443 175.780 177.300 -0.129 0.000 1.794 25 P CA 0.259 63.152 63.100 -0.344 0.000 1.088 25 P CB -0.130 31.344 31.700 -0.376 0.000 1.923 26 A N 2.251 125.103 122.820 0.054 0.000 2.498 26 A HA 0.425 4.753 4.320 0.014 0.000 0.298 26 A C 1.075 178.658 177.584 -0.002 0.000 1.075 26 A CA -0.727 51.374 52.037 0.108 0.000 0.714 26 A CB 1.641 20.774 19.000 0.221 0.000 1.299 26 A HN 0.190 nan 8.150 nan 0.000 0.407 27 K N 0.241 120.628 120.400 -0.021 0.000 2.155 27 K HA 0.215 4.543 4.320 0.014 0.000 0.203 27 K C 0.527 177.058 176.600 -0.115 0.000 1.052 27 K CA 1.566 57.817 56.287 -0.061 0.000 0.948 27 K CB -0.002 32.494 32.500 -0.007 0.000 0.728 27 K HN 0.869 nan 8.250 nan 0.000 0.448 28 A N 1.340 124.049 122.820 -0.185 0.000 2.414 28 A HA 0.566 4.894 4.320 0.014 0.000 0.306 28 A C -0.702 176.655 177.584 -0.378 0.000 1.054 28 A CA -1.016 50.777 52.037 -0.407 0.000 0.724 28 A CB 0.789 19.195 19.000 -0.991 0.000 1.267 28 A HN 0.359 nan 8.150 nan 0.000 0.418 29 I N -0.291 120.068 120.570 -0.352 0.000 2.603 29 I HA 0.827 5.005 4.170 0.014 0.000 0.300 29 I C -0.990 174.921 176.117 -0.344 0.000 1.017 29 I CA -1.108 60.016 61.300 -0.292 0.000 1.098 29 I CB 1.993 39.889 38.000 -0.172 0.000 1.279 29 I HN 0.238 nan 8.210 nan 0.000 0.437 30 V N 3.917 123.616 119.914 -0.359 0.000 2.472 30 V HA 0.347 4.475 4.120 0.014 0.000 0.290 30 V C -0.103 175.885 176.094 -0.177 0.000 1.037 30 V CA -0.421 61.701 62.300 -0.296 0.000 0.908 30 V CB 1.414 32.936 31.823 -0.500 0.000 0.985 30 V HN 0.831 nan 8.190 nan 0.000 0.454 31 N N 3.078 121.684 118.700 -0.156 0.000 2.430 31 N HA 0.520 5.269 4.740 0.014 0.000 0.292 31 N C -0.274 175.232 175.510 -0.006 0.000 1.051 31 N CA -0.406 52.582 53.050 -0.104 0.000 0.917 31 N CB 1.801 40.198 38.487 -0.150 0.000 1.164 31 N HN 0.815 nan 8.380 nan 0.000 0.484 32 A N 2.564 125.377 122.820 -0.012 0.000 2.807 32 A HA 0.648 4.976 4.320 0.014 0.000 0.307 32 A C 0.206 177.789 177.584 -0.002 0.000 1.532 32 A CA -0.457 51.572 52.037 -0.013 0.000 1.215 32 A CB -0.939 18.030 19.000 -0.052 0.000 1.127 32 A HN 0.786 nan 8.150 nan 0.000 0.543 33 A N 2.917 125.786 122.820 0.081 0.000 2.248 33 A HA 0.699 5.028 4.320 0.014 0.000 0.316 33 A C 0.317 177.963 177.584 0.104 0.000 1.101 33 A CA -0.538 51.586 52.037 0.146 0.000 0.875 33 A CB 0.371 19.537 19.000 0.276 0.000 1.207 33 A HN 0.926 nan 8.150 nan 0.000 0.504 34 N N -0.944 117.832 118.700 0.125 0.000 2.476 34 N HA 0.276 5.025 4.740 0.014 0.000 0.276 34 N C 0.447 176.023 175.510 0.110 0.000 1.204 34 N CA -0.292 52.866 53.050 0.181 0.000 0.974 34 N CB 0.596 39.198 38.487 0.191 0.000 1.204 34 N HN 0.663 nan 8.380 nan 0.000 0.543 35 K N -0.249 120.205 120.400 0.091 0.000 2.360 35 K HA -0.101 4.227 4.320 0.014 0.000 0.201 35 K C 0.656 177.275 176.600 0.032 0.000 1.046 35 K CA 1.077 57.386 56.287 0.036 0.000 0.945 35 K CB -0.127 32.385 32.500 0.020 0.000 0.750 35 K HN 0.485 nan 8.250 nan 0.000 0.464 36 R N 0.732 121.242 120.500 0.018 0.000 2.334 36 R HA 0.283 4.631 4.340 0.014 0.000 0.216 36 R C 0.262 176.504 176.300 -0.097 0.000 0.905 36 R CA -0.002 56.088 56.100 -0.017 0.000 1.064 36 R CB -0.035 30.256 30.300 -0.015 0.000 1.046 36 R HN 0.088 nan 8.270 nan 0.000 0.508 37 L N 1.630 122.788 121.223 -0.108 0.000 3.717 37 L HA -0.251 4.097 4.340 0.014 0.000 0.414 37 L C -0.916 175.614 176.870 -0.567 0.000 1.228 37 L CA 0.765 55.445 54.840 -0.267 0.000 0.918 37 L CB -1.686 40.190 42.059 -0.306 0.000 1.865 37 L HN 0.365 nan 8.230 nan 0.000 0.922 38 E N 0.567 120.589 120.200 -0.297 0.000 2.001 38 E HA 0.189 4.548 4.350 0.014 0.000 0.279 38 E C 0.191 176.709 176.600 -0.136 0.000 1.045 38 E CA -0.548 55.707 56.400 -0.241 0.000 0.833 38 E CB 0.420 30.071 29.700 -0.082 0.000 1.077 38 E HN 0.172 nan 8.360 nan 0.000 0.397 39 H N 2.800 121.912 119.070 0.071 0.000 3.045 39 H HA 0.069 4.632 4.556 0.011 0.000 0.254 39 H C 1.228 176.653 175.328 0.162 0.000 1.747 39 H CA -0.292 55.822 56.048 0.112 0.000 1.444 39 H CB 0.168 30.012 29.762 0.137 0.000 1.778 39 H HN 0.709 nan 8.280 nan 0.000 0.544 40 G N 1.001 109.929 108.800 0.213 0.000 2.453 40 G HA2 0.179 4.147 3.960 0.014 0.000 0.215 40 G HA3 0.179 4.147 3.960 0.014 0.000 0.215 40 G C 0.809 175.794 174.900 0.142 0.000 1.147 40 G CA 0.561 45.764 45.100 0.171 0.000 0.802 40 G HN 0.717 nan 8.290 nan 0.000 0.535 41 G N -2.527 106.353 108.800 0.134 0.000 2.650 41 G HA2 0.585 4.553 3.960 0.014 0.000 0.310 41 G HA3 0.585 4.553 3.960 0.014 0.000 0.310 41 G C 0.440 175.383 174.900 0.072 0.000 1.270 41 G CA 0.307 45.441 45.100 0.056 0.000 0.810 41 G HN 1.299 nan 8.290 nan 0.000 0.493 42 G N -1.453 107.352 108.800 0.008 0.000 2.581 42 G HA2 -0.066 3.903 3.960 0.014 0.000 0.291 42 G HA3 -0.066 3.903 3.960 0.014 0.000 0.291 42 G C 1.363 176.237 174.900 -0.043 0.000 1.277 42 G CA 1.232 46.312 45.100 -0.033 0.000 0.959 42 G HN 1.838 nan 8.290 nan 0.000 0.554 43 V N 0.984 120.837 119.914 -0.102 0.000 2.626 43 V HA 0.122 4.250 4.120 0.014 0.000 0.252 43 V C 3.214 179.259 176.094 -0.082 0.000 1.067 43 V CA 3.070 65.290 62.300 -0.135 0.000 1.081 43 V CB -1.025 30.708 31.823 -0.150 0.000 0.686 43 V HN 1.716 nan 8.190 nan 0.000 0.468 44 A N -0.784 122.018 122.820 -0.029 0.000 1.883 44 A HA -0.283 4.046 4.320 0.014 0.000 0.217 44 A C 2.138 179.726 177.584 0.006 0.000 1.186 44 A CA 2.254 54.278 52.037 -0.021 0.000 0.624 44 A CB -0.992 18.081 19.000 0.123 0.000 0.822 44 A HN 0.757 nan 8.150 nan 0.000 0.444 45 Y N 0.557 120.852 120.300 -0.009 0.000 2.181 45 Y HA -0.081 4.476 4.550 0.012 0.000 0.288 45 Y C 2.648 178.520 175.900 -0.045 0.000 1.146 45 Y CA 1.303 59.409 58.100 0.010 0.000 1.164 45 Y CB -0.463 38.004 38.460 0.011 0.000 0.982 45 Y HN 0.319 nan 8.280 nan 0.000 0.515 46 A N 0.482 123.306 122.820 0.007 0.000 1.883 46 A HA -0.203 4.125 4.320 0.014 0.000 0.217 46 A C 2.293 179.755 177.584 -0.203 0.000 1.186 46 A CA 2.144 54.129 52.037 -0.087 0.000 0.624 46 A CB -1.134 17.808 19.000 -0.097 0.000 0.822 46 A HN 0.587 nan 8.150 nan 0.000 0.444 47 I N -0.517 119.927 120.570 -0.210 0.000 2.202 47 I HA -0.243 3.935 4.170 0.014 0.000 0.242 47 I C 2.991 178.869 176.117 -0.399 0.000 1.091 47 I CA 0.973 62.111 61.300 -0.270 0.000 1.368 47 I CB -0.349 37.508 38.000 -0.238 0.000 1.058 47 I HN 0.364 nan 8.210 nan 0.000 0.410 48 A N 0.799 123.411 122.820 -0.346 0.000 1.902 48 A HA -0.277 4.051 4.320 0.014 0.000 0.217 48 A C 2.389 179.748 177.584 -0.374 0.000 1.181 48 A CA 2.064 53.913 52.037 -0.313 0.000 0.623 48 A CB -0.548 18.467 19.000 0.024 0.000 0.818 48 A HN 0.383 nan 8.150 nan 0.000 0.443 49 K N -0.368 119.765 120.400 -0.444 0.000 2.057 49 K HA -0.021 4.307 4.320 0.014 0.000 0.206 49 K C 2.092 178.535 176.600 -0.262 0.000 1.050 49 K CA 1.177 57.236 56.287 -0.380 0.000 0.935 49 K CB -0.325 31.879 32.500 -0.493 0.000 0.715 49 K HN 0.335 nan 8.250 nan 0.000 0.439 50 A N 0.637 123.298 122.820 -0.264 0.000 1.930 50 A HA -0.127 4.201 4.320 0.014 0.000 0.217 50 A C 2.327 179.771 177.584 -0.235 0.000 1.175 50 A CA 1.480 53.395 52.037 -0.203 0.000 0.627 50 A CB -0.782 18.111 19.000 -0.179 0.000 0.815 50 A HN 0.549 nan 8.150 nan 0.000 0.443 51 C N -1.734 117.341 119.300 -0.374 0.000 2.500 51 C HA 0.301 4.769 4.460 0.014 0.000 0.279 51 C C 2.982 177.818 174.990 -0.257 0.000 1.288 51 C CA 0.914 59.682 59.018 -0.417 0.000 1.710 51 C CB -0.756 26.429 27.740 -0.925 0.000 2.052 51 C HN 0.689 nan 8.230 nan 0.000 0.488 52 A N -1.253 121.428 122.820 -0.231 0.000 2.382 52 A HA 0.494 4.822 4.320 0.014 0.000 0.228 52 A C 1.714 179.272 177.584 -0.043 0.000 1.217 52 A CA 1.213 53.220 52.037 -0.049 0.000 0.923 52 A CB -0.369 18.688 19.000 0.096 0.000 0.979 52 A HN 1.120 nan 8.150 nan 0.000 0.515 53 G N -0.874 107.875 108.800 -0.086 0.000 2.179 53 G HA2 -0.226 3.742 3.960 0.014 0.000 0.260 53 G HA3 -0.226 3.742 3.960 0.014 0.000 0.260 53 G C -0.164 174.709 174.900 -0.046 0.000 0.977 53 G CA 0.442 45.506 45.100 -0.059 0.000 0.641 53 G HN 0.828 nan 8.290 nan 0.000 0.533 54 D N -0.929 119.441 120.400 -0.049 0.000 2.688 54 D HA 0.524 5.173 4.640 0.014 0.000 0.210 54 D C 1.123 177.406 176.300 -0.028 0.000 1.333 54 D CA 0.372 54.358 54.000 -0.023 0.000 0.920 54 D CB 0.987 41.799 40.800 0.021 0.000 1.554 54 D HN 0.475 nan 8.370 nan 0.000 0.579 55 A N 2.957 125.716 122.820 -0.102 0.000 1.940 55 A HA -0.019 4.310 4.320 0.014 0.000 0.219 55 A C 1.956 179.605 177.584 0.109 0.000 1.176 55 A CA 2.153 54.147 52.037 -0.071 0.000 0.631 55 A CB -0.582 18.266 19.000 -0.253 0.000 0.814 55 A HN 0.633 nan 8.150 nan 0.000 0.446 56 G N -0.248 108.611 108.800 0.098 0.000 2.418 56 G HA2 -0.201 3.768 3.960 0.014 0.000 0.217 56 G HA3 -0.201 3.768 3.960 0.014 0.000 0.217 56 G C 1.580 176.532 174.900 0.086 0.000 1.158 56 G CA 0.993 46.148 45.100 0.092 0.000 0.771 56 G HN 0.510 nan 8.290 nan 0.000 0.545 57 L N -1.280 119.999 121.223 0.093 0.000 2.017 57 L HA -0.047 4.302 4.340 0.014 0.000 0.208 57 L C 2.584 179.542 176.870 0.147 0.000 1.073 57 L CA 1.479 56.377 54.840 0.096 0.000 0.745 57 L CB -0.260 41.854 42.059 0.091 0.000 0.894 57 L HN 0.265 nan 8.230 nan 0.000 0.432 58 Y N 0.601 120.931 120.300 0.050 0.000 2.274 58 Y HA -0.236 4.318 4.550 0.007 0.000 0.290 58 Y C 2.575 178.566 175.900 0.151 0.000 1.145 58 Y CA 1.971 60.132 58.100 0.101 0.000 1.203 58 Y CB -0.538 37.982 38.460 0.100 0.000 0.984 58 Y HN 0.197 nan 8.280 nan 0.000 0.533 59 T N -0.036 114.626 114.554 0.180 0.000 2.720 59 T HA -0.168 4.190 4.350 0.014 0.000 0.268 59 T C 1.670 176.292 174.700 -0.130 0.000 1.037 59 T CA 1.620 63.674 62.100 -0.077 0.000 1.144 59 T CB -0.094 68.719 68.868 -0.091 0.000 0.864 59 T HN 0.270 nan 8.240 nan 0.000 0.444 60 E N 0.843 121.008 120.200 -0.059 0.000 2.072 60 E HA 0.015 4.373 4.350 0.014 0.000 0.191 60 E C 2.252 178.796 176.600 -0.093 0.000 0.985 60 E CA 0.664 57.026 56.400 -0.064 0.000 0.801 60 E CB -0.449 29.236 29.700 -0.024 0.000 0.750 60 E HN 0.515 nan 8.360 nan 0.000 0.452 61 I N 0.970 121.472 120.570 -0.112 0.000 2.208 61 I HA -0.270 3.909 4.170 0.014 0.000 0.245 61 I C 2.254 178.241 176.117 -0.216 0.000 1.097 61 I CA 1.004 62.213 61.300 -0.152 0.000 1.363 61 I CB -0.192 37.694 38.000 -0.190 0.000 1.051 61 I HN -0.024 nan 8.210 nan 0.000 0.413 62 S N 0.434 115.946 115.700 -0.313 0.000 2.368 62 S HA -0.162 4.316 4.470 0.014 0.000 0.225 62 S C 1.940 176.407 174.600 -0.222 0.000 1.030 62 S CA 1.178 59.183 58.200 -0.326 0.000 0.999 62 S CB -0.154 62.814 63.200 -0.386 0.000 0.844 62 S HN 0.374 nan 8.310 nan 0.000 0.459 63 K N 1.123 121.411 120.400 -0.187 0.000 2.097 63 K HA -0.027 4.301 4.320 0.014 0.000 0.205 63 K C 2.137 178.688 176.600 -0.081 0.000 1.050 63 K CA 0.954 57.165 56.287 -0.128 0.000 0.938 63 K CB -0.108 32.327 32.500 -0.109 0.000 0.718 63 K HN 0.272 nan 8.250 nan 0.000 0.442 64 K N 0.534 120.888 120.400 -0.077 0.000 2.057 64 K HA -0.097 4.231 4.320 0.014 0.000 0.207 64 K C 2.240 178.816 176.600 -0.039 0.000 1.049 64 K CA 1.202 57.459 56.287 -0.049 0.000 0.931 64 K CB -0.137 32.337 32.500 -0.043 0.000 0.714 64 K HN 0.101 nan 8.250 nan 0.000 0.440 65 A N 1.633 124.423 122.820 -0.050 0.000 1.877 65 A HA -0.206 4.123 4.320 0.014 0.000 0.216 65 A C 2.155 179.747 177.584 0.013 0.000 1.186 65 A CA 1.662 53.686 52.037 -0.022 0.000 0.620 65 A CB -0.501 18.486 19.000 -0.021 0.000 0.822 65 A HN 0.333 nan 8.150 nan 0.000 0.443 66 M N -1.221 118.386 119.600 0.010 0.000 2.117 66 M HA -0.183 4.306 4.480 0.014 0.000 0.262 66 M C 2.235 178.588 176.300 0.089 0.000 1.065 66 M CA 2.223 57.574 55.300 0.086 0.000 1.114 66 M CB -0.085 32.507 32.600 -0.013 0.000 1.361 66 M HN 0.339 nan 8.290 nan 0.000 0.408 67 R N 1.002 121.512 120.500 0.015 0.000 2.091 67 R HA -0.207 4.142 4.340 0.014 0.000 0.238 67 R C 1.925 178.224 176.300 -0.002 0.000 1.136 67 R CA 2.459 58.561 56.100 0.004 0.000 0.959 67 R CB -0.642 29.650 30.300 -0.012 0.000 0.856 67 R HN 0.761 nan 8.270 nan 0.000 0.437 68 E N -0.813 119.377 120.200 -0.017 0.000 2.230 68 E HA -0.142 4.216 4.350 0.014 0.000 0.192 68 E C 1.732 178.275 176.600 -0.095 0.000 0.987 68 E CA 0.678 57.051 56.400 -0.045 0.000 0.841 68 E CB -0.124 29.550 29.700 -0.042 0.000 0.783 68 E HN 0.450 nan 8.360 nan 0.000 0.481 69 Q N -0.761 118.974 119.800 -0.107 0.000 2.269 69 Q HA 0.066 4.414 4.340 0.014 0.000 0.201 69 Q C 0.685 176.301 176.000 -0.641 0.000 0.946 69 Q CA 0.922 56.533 55.803 -0.321 0.000 0.877 69 Q CB 0.222 28.795 28.738 -0.275 0.000 0.963 69 Q HN 0.335 nan 8.270 nan 0.000 0.472 70 F N -2.104 117.787 119.950 -0.098 0.000 2.784 70 F HA 0.310 4.845 4.527 0.012 0.000 0.323 70 F C 1.195 176.922 175.800 -0.121 0.000 1.085 70 F CA 0.300 58.228 58.000 -0.121 0.000 1.196 70 F CB 1.333 40.233 39.000 -0.166 0.000 1.053 70 F HN 0.026 nan 8.300 nan 0.000 0.578 71 G N 1.879 110.692 108.800 0.023 0.000 2.147 71 G HA2 -0.279 3.689 3.960 0.014 0.000 0.244 71 G HA3 -0.279 3.689 3.960 0.014 0.000 0.244 71 G C 0.150 175.044 174.900 -0.011 0.000 1.005 71 G CA 0.431 45.527 45.100 -0.006 0.000 0.713 71 G HN 0.534 nan 8.290 nan 0.000 0.515 72 R N -2.436 118.049 120.500 -0.025 0.000 2.762 72 R HA 0.641 4.989 4.340 0.014 0.000 0.271 72 R C -1.054 175.203 176.300 -0.072 0.000 1.038 72 R CA -0.781 55.276 56.100 -0.072 0.000 0.906 72 R CB 0.300 30.472 30.300 -0.214 0.000 1.259 72 R HN -0.118 nan 8.270 nan 0.000 0.457 73 D N -0.102 120.293 120.400 -0.009 0.000 2.427 73 D HA 0.198 4.846 4.640 0.014 0.000 0.224 73 D C -0.824 175.530 176.300 0.091 0.000 1.157 73 D CA 0.532 54.553 54.000 0.035 0.000 0.828 73 D CB -0.021 40.821 40.800 0.069 0.000 0.974 73 D HN 0.423 nan 8.370 nan 0.000 0.498 74 Y N -1.079 119.172 120.300 -0.082 0.000 2.656 74 Y HA 0.532 5.090 4.550 0.013 0.000 0.334 74 Y C -1.372 174.408 175.900 -0.200 0.000 1.179 74 Y CA -1.724 56.302 58.100 -0.123 0.000 1.050 74 Y CB 0.609 39.008 38.460 -0.102 0.000 1.308 74 Y HN -0.187 nan 8.280 nan 0.000 0.456 75 I N -0.352 120.107 120.570 -0.186 0.000 2.846 75 I HA 0.675 4.854 4.170 0.014 0.000 0.307 75 I C -1.091 174.926 176.117 -0.167 0.000 1.053 75 I CA -1.008 60.053 61.300 -0.398 0.000 1.050 75 I CB 2.210 39.910 38.000 -0.501 0.000 1.239 75 I HN 0.515 nan 8.210 nan 0.000 0.439 76 D N 1.450 121.717 120.400 -0.221 0.000 2.277 76 D HA 0.281 4.930 4.640 0.014 0.000 0.250 76 D C -0.329 175.849 176.300 -0.203 0.000 1.032 76 D CA -0.271 53.622 54.000 -0.178 0.000 0.947 76 D CB 0.834 41.600 40.800 -0.057 0.000 1.159 76 D HN 0.484 nan 8.370 nan 0.000 0.460 77 H N 0.188 119.266 119.070 0.012 0.000 3.070 77 H HA 0.211 4.775 4.556 0.014 0.000 0.313 77 H C 1.471 176.809 175.328 0.017 0.000 0.997 77 H CA 1.283 57.341 56.048 0.017 0.000 1.438 77 H CB 0.590 30.370 29.762 0.030 0.000 1.455 77 H HN 0.784 nan 8.280 nan 0.000 0.575 78 G N 3.222 112.094 108.800 0.121 0.000 2.254 78 G HA2 -0.229 3.739 3.960 0.014 0.000 0.225 78 G HA3 -0.229 3.739 3.960 0.014 0.000 0.225 78 G C 0.245 175.174 174.900 0.048 0.000 1.003 78 G CA -0.067 45.086 45.100 0.088 0.000 0.622 78 G HN 0.570 nan 8.290 nan 0.000 0.507 79 E N 0.133 120.320 120.200 -0.022 0.000 2.354 79 E HA 0.513 4.871 4.350 0.014 0.000 0.269 79 E C -0.432 176.128 176.600 -0.068 0.000 1.036 79 E CA -0.219 56.133 56.400 -0.080 0.000 0.876 79 E CB 2.127 31.579 29.700 -0.414 0.000 1.009 79 E HN 0.153 nan 8.360 nan 0.000 0.416 80 V N 3.406 123.351 119.914 0.052 0.000 2.483 80 V HA 0.203 4.331 4.120 0.014 0.000 0.297 80 V C -0.361 175.824 176.094 0.153 0.000 1.027 80 V CA -0.835 61.492 62.300 0.043 0.000 0.855 80 V CB 1.834 33.617 31.823 -0.066 0.000 0.995 80 V HN 0.388 nan 8.190 nan 0.000 0.424 81 V N 5.668 125.682 119.914 0.167 0.000 2.439 81 V HA 0.444 4.573 4.120 0.014 0.000 0.282 81 V C -0.041 176.191 176.094 0.231 0.000 1.039 81 V CA -0.471 61.975 62.300 0.243 0.000 0.913 81 V CB 1.901 33.833 31.823 0.182 0.000 0.983 81 V HN 0.618 nan 8.190 nan 0.000 0.460 82 V N 4.809 124.797 119.914 0.125 0.000 2.398 82 V HA 0.643 4.771 4.120 0.014 0.000 0.286 82 V C 0.301 176.528 176.094 0.222 0.000 1.026 82 V CA -0.295 62.094 62.300 0.150 0.000 0.868 82 V CB 1.794 33.577 31.823 -0.066 0.000 0.982 82 V HN 1.056 nan 8.190 nan 0.000 0.443 83 T N 3.428 118.182 114.554 0.334 0.000 2.907 83 T HA 0.646 5.004 4.350 0.014 0.000 0.292 83 T C -3.042 171.882 174.700 0.373 0.000 1.043 83 T CA -2.332 59.939 62.100 0.286 0.000 1.003 83 T CB 2.354 71.353 68.868 0.218 0.000 1.084 83 T HN 0.438 nan 8.240 nan 0.000 0.483 84 P HA 0.278 nan 4.420 nan 0.000 0.271 84 P C 0.439 177.901 177.300 0.271 0.000 1.216 84 P CA -0.392 62.869 63.100 0.269 0.000 0.776 84 P CB 0.746 32.554 31.700 0.181 0.000 0.881 85 A N 3.184 126.075 122.820 0.119 0.000 2.206 85 A HA -0.012 4.316 4.320 0.014 0.000 0.211 85 A C 1.471 179.040 177.584 -0.025 0.000 1.158 85 A CA 0.631 52.683 52.037 0.026 0.000 0.761 85 A CB -1.047 17.913 19.000 -0.066 0.000 0.801 85 A HN 0.622 nan 8.150 nan 0.000 0.473 86 M N -1.685 117.931 119.600 0.027 0.000 7.319 86 M HA -0.401 4.088 4.480 0.014 0.000 0.297 86 M C 1.169 177.446 176.300 -0.038 0.000 0.480 86 M CA 1.977 57.284 55.300 0.012 0.000 1.311 86 M CB -1.253 31.382 32.600 0.058 0.000 0.421 86 M HN 0.426 nan 8.290 nan 0.000 0.590 87 N N 0.822 119.486 118.700 -0.060 0.000 2.348 87 N HA -0.024 4.724 4.740 0.014 0.000 0.185 87 N C 1.397 176.860 175.510 -0.078 0.000 1.019 87 N CA 1.414 54.425 53.050 -0.066 0.000 0.880 87 N CB -0.429 38.013 38.487 -0.076 0.000 0.965 87 N HN 0.469 nan 8.380 nan 0.000 0.437 88 L N 0.461 121.625 121.223 -0.098 0.000 2.554 88 L HA 0.039 4.387 4.340 0.014 0.000 0.226 88 L C 1.660 178.475 176.870 -0.091 0.000 1.137 88 L CA 0.349 55.130 54.840 -0.098 0.000 0.863 88 L CB -0.171 41.817 42.059 -0.119 0.000 0.985 88 L HN 0.101 nan 8.230 nan 0.000 0.451 89 E N 0.832 120.980 120.200 -0.086 0.000 2.153 89 E HA -0.258 4.101 4.350 0.014 0.000 0.194 89 E C 1.904 178.458 176.600 -0.076 0.000 0.988 89 E CA 1.447 57.792 56.400 -0.092 0.000 0.811 89 E CB 0.013 29.663 29.700 -0.083 0.000 0.746 89 E HN 0.615 nan 8.360 nan 0.000 0.466 90 E N 1.314 121.476 120.200 -0.063 0.000 2.265 90 E HA -0.221 4.137 4.350 0.014 0.000 0.196 90 E C 1.617 178.182 176.600 -0.057 0.000 0.996 90 E CA 0.960 57.328 56.400 -0.054 0.000 0.832 90 E CB -0.281 29.392 29.700 -0.045 0.000 0.756 90 E HN 0.247 nan 8.360 nan 0.000 0.491 91 R N -0.016 120.445 120.500 -0.065 0.000 2.466 91 R HA 0.334 4.682 4.340 0.014 0.000 0.279 91 R C 1.031 177.286 176.300 -0.075 0.000 0.976 91 R CA 0.307 56.367 56.100 -0.067 0.000 1.081 91 R CB 0.336 30.596 30.300 -0.067 0.000 1.215 91 R HN 0.201 nan 8.270 nan 0.000 0.546 92 G N 1.299 110.052 108.800 -0.079 0.000 2.195 92 G HA2 -0.261 3.707 3.960 0.014 0.000 0.246 92 G HA3 -0.261 3.707 3.960 0.014 0.000 0.246 92 G C 0.105 174.944 174.900 -0.102 0.000 0.984 92 G CA 0.048 45.098 45.100 -0.084 0.000 0.633 92 G HN 0.325 nan 8.290 nan 0.000 0.525 93 I N 0.859 121.365 120.570 -0.107 0.000 2.337 93 I HA 0.324 4.502 4.170 0.014 0.000 0.291 93 I C 1.282 177.291 176.117 -0.179 0.000 1.046 93 I CA -0.369 60.856 61.300 -0.126 0.000 1.324 93 I CB 1.504 39.441 38.000 -0.105 0.000 1.409 93 I HN 0.032 nan 8.210 nan 0.000 0.494 94 K N 6.141 126.374 120.400 -0.278 0.000 2.242 94 K HA 0.159 4.487 4.320 0.014 0.000 0.200 94 K C -0.616 175.643 176.600 -0.568 0.000 1.050 94 K CA 1.203 57.188 56.287 -0.505 0.000 0.981 94 K CB 0.257 32.273 32.500 -0.805 0.000 0.795 94 K HN 0.488 nan 8.250 nan 0.000 0.477 95 Y N -1.225 119.038 120.300 -0.062 0.000 2.553 95 Y HA 0.500 5.058 4.550 0.013 0.000 0.347 95 Y C -0.888 174.945 175.900 -0.113 0.000 1.019 95 Y CA -1.527 56.562 58.100 -0.018 0.000 1.032 95 Y CB 2.158 40.639 38.460 0.035 0.000 1.284 95 Y HN -0.476 nan 8.280 nan 0.000 0.466 96 V N 3.142 123.179 119.914 0.205 0.000 2.459 96 V HA 0.359 4.488 4.120 0.014 0.000 0.295 96 V C -1.017 175.169 176.094 0.152 0.000 1.029 96 V CA -0.766 61.536 62.300 0.003 0.000 0.874 96 V CB 1.178 32.980 31.823 -0.035 0.000 0.985 96 V HN 0.460 nan 8.190 nan 0.000 0.438 97 F N 3.980 123.800 119.950 -0.216 0.000 2.332 97 F HA 0.483 5.017 4.527 0.012 0.000 0.368 97 F C 0.671 176.334 175.800 -0.230 0.000 1.110 97 F CA -1.118 56.787 58.000 -0.158 0.000 1.087 97 F CB 0.474 39.388 39.000 -0.143 0.000 1.235 97 F HN 0.488 nan 8.300 nan 0.000 0.470 98 H N 1.705 120.882 119.070 0.178 0.000 2.580 98 H HA 0.309 4.874 4.556 0.013 0.000 0.322 98 H C 0.269 175.639 175.328 0.070 0.000 1.082 98 H CA 0.168 56.282 56.048 0.110 0.000 1.383 98 H CB 1.857 31.691 29.762 0.120 0.000 1.450 98 H HN 0.423 nan 8.280 nan 0.000 0.505 99 T N 2.010 116.655 114.554 0.151 0.000 2.906 99 T HA 0.381 4.739 4.350 0.014 0.000 0.295 99 T C -1.168 173.594 174.700 0.103 0.000 1.075 99 T CA -0.708 61.453 62.100 0.103 0.000 1.005 99 T CB 1.749 70.676 68.868 0.098 0.000 1.136 99 T HN 0.325 nan 8.240 nan 0.000 0.498 100 V N 3.028 123.005 119.914 0.106 0.000 2.443 100 V HA 0.844 4.972 4.120 0.014 0.000 0.293 100 V C 0.359 176.641 176.094 0.313 0.000 1.021 100 V CA 0.025 62.427 62.300 0.169 0.000 0.848 100 V CB 0.965 32.845 31.823 0.094 0.000 0.998 100 V HN 1.054 nan 8.190 nan 0.000 0.424 101 G N 7.022 115.992 108.800 0.283 0.000 2.502 101 G HA2 0.678 4.646 3.960 0.014 0.000 0.305 101 G HA3 0.678 4.646 3.960 0.014 0.000 0.305 101 G C -2.774 172.322 174.900 0.325 0.000 1.190 101 G CA -1.362 43.879 45.100 0.234 0.000 0.933 101 G HN 0.639 nan 8.290 nan 0.000 0.503 102 P HA 0.277 nan 4.420 nan 0.000 0.276 102 P C -0.474 176.793 177.300 -0.056 0.000 1.244 102 P CA -0.315 62.740 63.100 -0.075 0.000 0.801 102 P CB 1.559 33.118 31.700 -0.235 0.000 1.006 103 I N 1.987 122.399 120.570 -0.265 0.000 2.281 103 I HA 0.096 4.274 4.170 0.014 0.000 0.293 103 I C 1.363 177.413 176.117 -0.112 0.000 1.085 103 I CA -0.373 60.693 61.300 -0.390 0.000 1.257 103 I CB 0.119 37.779 38.000 -0.567 0.000 1.430 103 I HN 0.343 nan 8.210 nan 0.000 0.489 104 C N 1.927 121.238 119.300 0.018 0.000 2.492 104 C HA -0.046 4.422 4.460 0.014 0.000 0.279 104 C C 1.685 176.714 174.990 0.065 0.000 1.335 104 C CA 0.108 59.173 59.018 0.079 0.000 1.734 104 C CB -0.735 27.123 27.740 0.196 0.000 2.027 104 C HN 0.933 nan 8.230 nan 0.000 0.496 105 S N -0.335 115.403 115.700 0.063 0.000 3.682 105 S HA -0.086 4.392 4.470 0.014 0.000 0.354 105 S C 1.059 175.697 174.600 0.063 0.000 1.034 105 S CA 1.123 59.355 58.200 0.053 0.000 1.084 105 S CB -1.744 61.469 63.200 0.022 0.000 0.903 105 S HN 1.532 nan 8.310 nan 0.000 0.470 106 G N -0.807 108.043 108.800 0.083 0.000 2.159 106 G HA2 -0.314 3.655 3.960 0.014 0.000 0.256 106 G HA3 -0.314 3.655 3.960 0.014 0.000 0.256 106 G C -0.076 174.882 174.900 0.097 0.000 0.977 106 G CA 0.645 45.792 45.100 0.078 0.000 0.652 106 G HN 0.616 nan 8.290 nan 0.000 0.531 107 M N -1.042 118.633 119.600 0.126 0.000 2.724 107 M HA 0.717 5.205 4.480 0.014 0.000 0.310 107 M C -0.423 176.051 176.300 0.291 0.000 1.217 107 M CA -0.885 54.506 55.300 0.152 0.000 0.894 107 M CB 2.328 34.980 32.600 0.087 0.000 1.719 107 M HN 0.248 nan 8.290 nan 0.000 0.479 108 W N 1.128 122.432 121.300 0.007 0.000 3.274 108 W HA 0.611 5.278 4.660 0.013 0.000 0.327 108 W C -1.600 174.920 176.519 0.002 0.000 1.172 108 W CA -0.523 56.827 57.345 0.009 0.000 1.217 108 W CB 2.069 31.538 29.460 0.016 0.000 1.376 108 W HN 0.831 nan 8.180 nan 0.000 0.507 109 S N 2.379 117.718 115.700 -0.601 0.000 2.643 109 S HA 0.291 4.770 4.470 0.014 0.000 0.270 109 S C 0.121 174.326 174.600 -0.658 0.000 1.166 109 S CA -0.640 57.286 58.200 -0.456 0.000 0.815 109 S CB 2.236 65.288 63.200 -0.246 0.000 1.139 109 S HN 0.475 nan 8.310 nan 0.000 0.472 110 E N 1.023 120.995 120.200 -0.381 0.000 2.150 110 E HA -0.102 4.256 4.350 0.014 0.000 0.193 110 E C 1.650 178.065 176.600 -0.308 0.000 0.985 110 E CA 1.435 57.640 56.400 -0.325 0.000 0.814 110 E CB -0.286 29.305 29.700 -0.182 0.000 0.752 110 E HN 0.849 nan 8.360 nan 0.000 0.466 111 E N 0.550 120.593 120.200 -0.262 0.000 2.072 111 E HA -0.122 4.236 4.350 0.014 0.000 0.191 111 E C 2.185 178.629 176.600 -0.260 0.000 0.985 111 E CA 0.577 56.854 56.400 -0.204 0.000 0.801 111 E CB -0.007 29.605 29.700 -0.147 0.000 0.750 111 E HN 0.158 nan 8.360 nan 0.000 0.452 112 L N 0.826 121.829 121.223 -0.366 0.000 2.056 112 L HA -0.160 4.188 4.340 0.014 0.000 0.207 112 L C 2.798 179.392 176.870 -0.460 0.000 1.078 112 L CA 1.417 56.028 54.840 -0.382 0.000 0.749 112 L CB -0.431 41.402 42.059 -0.378 0.000 0.901 112 L HN 0.128 nan 8.230 nan 0.000 0.433 113 K N 0.529 120.461 120.400 -0.780 0.000 2.063 113 K HA -0.272 4.056 4.320 0.014 0.000 0.208 113 K C 2.058 178.610 176.600 -0.081 0.000 1.048 113 K CA 1.855 57.848 56.287 -0.489 0.000 0.928 113 K CB -0.032 32.182 32.500 -0.476 0.000 0.713 113 K HN 0.279 nan 8.250 nan 0.000 0.442 114 E N 0.557 120.681 120.200 -0.127 0.000 2.072 114 E HA -0.190 4.168 4.350 0.014 0.000 0.191 114 E C 1.695 178.328 176.600 0.055 0.000 0.985 114 E CA 1.261 57.659 56.400 -0.004 0.000 0.801 114 E CB 0.176 29.848 29.700 -0.047 0.000 0.750 114 E HN 0.272 nan 8.360 nan 0.000 0.452 115 K N 0.139 120.493 120.400 -0.077 0.000 2.057 115 K HA -0.155 4.173 4.320 0.014 0.000 0.207 115 K C 2.200 178.743 176.600 -0.095 0.000 1.049 115 K CA 1.021 57.200 56.287 -0.182 0.000 0.931 115 K CB -0.146 32.022 32.500 -0.554 0.000 0.714 115 K HN 0.129 nan 8.250 nan 0.000 0.440 116 L N 0.265 121.484 121.223 -0.008 0.000 2.109 116 L HA -0.143 4.205 4.340 0.014 0.000 0.207 116 L C 2.154 179.148 176.870 0.207 0.000 1.086 116 L CA 1.480 56.370 54.840 0.083 0.000 0.760 116 L CB -0.569 41.647 42.059 0.261 0.000 0.910 116 L HN 0.143 nan 8.230 nan 0.000 0.437 117 Y N 0.599 121.001 120.300 0.169 0.000 2.128 117 Y HA -0.296 4.262 4.550 0.014 0.000 0.284 117 Y C 2.416 178.426 175.900 0.183 0.000 1.154 117 Y CA 2.215 60.444 58.100 0.215 0.000 1.149 117 Y CB -0.162 38.378 38.460 0.133 0.000 0.976 117 Y HN 0.171 nan 8.280 nan 0.000 0.505 118 K N -0.188 120.318 120.400 0.176 0.000 2.097 118 K HA -0.140 4.188 4.320 0.014 0.000 0.206 118 K C 2.302 178.939 176.600 0.062 0.000 1.049 118 K CA 1.108 57.450 56.287 0.091 0.000 0.933 118 K CB -0.403 32.191 32.500 0.157 0.000 0.717 118 K HN 0.401 nan 8.250 nan 0.000 0.442 119 A N 0.456 123.309 122.820 0.056 0.000 2.019 119 A HA -0.123 4.205 4.320 0.014 0.000 0.219 119 A C 1.713 179.307 177.584 0.018 0.000 1.164 119 A CA 1.241 53.286 52.037 0.014 0.000 0.644 119 A CB -0.414 18.548 19.000 -0.063 0.000 0.805 119 A HN 0.167 nan 8.150 nan 0.000 0.449 120 F N -1.566 118.440 119.950 0.094 0.000 2.317 120 F HA 0.121 4.656 4.527 0.014 0.000 0.293 120 F C 1.868 177.664 175.800 -0.006 0.000 1.085 120 F CA 0.671 58.718 58.000 0.078 0.000 1.390 120 F CB -0.350 38.600 39.000 -0.083 0.000 1.077 120 F HN 0.234 nan 8.300 nan 0.000 0.517 121 L N 0.092 121.316 121.223 0.002 0.000 2.156 121 L HA 0.140 4.488 4.340 0.014 0.000 0.208 121 L C 2.377 179.287 176.870 0.066 0.000 1.095 121 L CA 1.812 56.607 54.840 -0.075 0.000 0.770 121 L CB -1.376 40.511 42.059 -0.286 0.000 0.914 121 L HN 0.114 nan 8.230 nan 0.000 0.439 122 G N 0.070 108.925 108.800 0.091 0.000 2.491 122 G HA2 -0.235 3.733 3.960 0.014 0.000 0.218 122 G HA3 -0.235 3.733 3.960 0.014 0.000 0.218 122 G C -0.633 174.336 174.900 0.115 0.000 1.180 122 G CA 1.003 46.162 45.100 0.098 0.000 0.774 122 G HN 0.365 nan 8.290 nan 0.000 0.562 123 P HA 0.012 nan 4.420 nan 0.000 0.218 123 P C 2.061 179.510 177.300 0.249 0.000 1.149 123 P CA 0.562 63.806 63.100 0.240 0.000 0.817 123 P CB -0.072 31.790 31.700 0.270 0.000 0.785 124 L N -0.411 120.935 121.223 0.205 0.000 2.046 124 L HA -0.182 4.166 4.340 0.014 0.000 0.208 124 L C 2.292 179.122 176.870 -0.067 0.000 1.077 124 L CA 1.624 56.387 54.840 -0.130 0.000 0.747 124 L CB -0.895 40.825 42.059 -0.565 0.000 0.896 124 L HN 0.044 nan 8.230 nan 0.000 0.432 125 E N -0.074 120.194 120.200 0.112 0.000 2.150 125 E HA -0.244 4.114 4.350 0.014 0.000 0.193 125 E C 2.014 178.690 176.600 0.126 0.000 0.985 125 E CA 0.814 57.351 56.400 0.229 0.000 0.814 125 E CB 0.042 29.855 29.700 0.189 0.000 0.752 125 E HN 0.192 nan 8.360 nan 0.000 0.466 126 K N 1.493 121.912 120.400 0.032 0.000 2.103 126 K HA -0.044 4.284 4.320 0.014 0.000 0.204 126 K C 1.863 178.466 176.600 0.005 0.000 1.052 126 K CA 1.282 57.496 56.287 -0.122 0.000 0.945 126 K CB -0.320 31.898 32.500 -0.470 0.000 0.722 126 K HN 0.068 nan 8.250 nan 0.000 0.443 127 A N 0.614 123.579 122.820 0.242 0.000 1.902 127 A HA -0.173 4.155 4.320 0.014 0.000 0.217 127 A C 2.148 179.861 177.584 0.216 0.000 1.181 127 A CA 1.987 54.230 52.037 0.343 0.000 0.623 127 A CB -0.737 18.432 19.000 0.281 0.000 0.818 127 A HN 0.488 nan 8.150 nan 0.000 0.443 128 E N 0.247 120.585 120.200 0.229 0.000 2.051 128 E HA -0.226 4.133 4.350 0.014 0.000 0.192 128 E C 1.970 178.662 176.600 0.153 0.000 0.991 128 E CA 1.789 58.342 56.400 0.256 0.000 0.799 128 E CB -0.353 29.585 29.700 0.397 0.000 0.748 128 E HN 0.701 nan 8.360 nan 0.000 0.449 129 E N -0.567 119.699 120.200 0.111 0.000 2.118 129 E HA -0.203 4.155 4.350 0.014 0.000 0.195 129 E C 1.748 178.370 176.600 0.037 0.000 0.992 129 E CA 1.451 57.882 56.400 0.051 0.000 0.804 129 E CB -0.108 29.596 29.700 0.006 0.000 0.741 129 E HN 0.369 nan 8.360 nan 0.000 0.458 130 M N -0.954 118.673 119.600 0.046 0.000 2.561 130 M HA 0.142 4.630 4.480 0.014 0.000 0.238 130 M C 1.108 177.464 176.300 0.094 0.000 1.131 130 M CA 0.687 56.013 55.300 0.043 0.000 1.046 130 M CB 0.921 33.526 32.600 0.009 0.000 1.532 130 M HN 0.318 nan 8.290 nan 0.000 0.497 131 G N 1.317 110.184 108.800 0.111 0.000 2.176 131 G HA2 -0.201 3.767 3.960 0.014 0.000 0.252 131 G HA3 -0.201 3.767 3.960 0.014 0.000 0.252 131 G C -0.059 174.925 174.900 0.139 0.000 1.024 131 G CA -0.237 44.933 45.100 0.117 0.000 0.755 131 G HN 0.324 nan 8.290 nan 0.000 0.507 132 V N 0.996 121.012 119.914 0.169 0.000 2.455 132 V HA 0.297 4.425 4.120 0.014 0.000 0.273 132 V C 1.557 177.734 176.094 0.137 0.000 1.045 132 V CA 0.719 63.123 62.300 0.174 0.000 0.976 132 V CB 1.347 33.299 31.823 0.214 0.000 0.993 132 V HN 0.702 nan 8.190 nan 0.000 0.475 133 E N 3.624 123.891 120.200 0.112 0.000 2.371 133 E HA 0.012 4.370 4.350 0.014 0.000 0.194 133 E C 0.540 177.198 176.600 0.096 0.000 1.012 133 E CA 0.495 56.957 56.400 0.104 0.000 0.860 133 E CB 0.335 30.087 29.700 0.087 0.000 0.811 133 E HN 0.643 nan 8.360 nan 0.000 0.502 134 S N 0.347 116.094 115.700 0.078 0.000 2.548 134 S HA 0.631 5.109 4.470 0.014 0.000 0.276 134 S C -0.775 173.848 174.600 0.038 0.000 1.129 134 S CA -0.975 57.274 58.200 0.082 0.000 0.931 134 S CB 1.874 65.128 63.200 0.090 0.000 1.068 134 S HN 0.309 nan 8.310 nan 0.000 0.480 135 I N 1.633 122.233 120.570 0.051 0.000 2.722 135 I HA 0.801 4.979 4.170 0.014 0.000 0.295 135 I C -1.282 174.839 176.117 0.008 0.000 1.161 135 I CA -0.856 60.415 61.300 -0.049 0.000 1.032 135 I CB 1.931 39.879 38.000 -0.087 0.000 1.244 135 I HN 1.058 nan 8.210 nan 0.000 0.421 136 A N 6.416 129.162 122.820 -0.123 0.000 2.365 136 A HA 0.845 5.173 4.320 0.014 0.000 0.318 136 A C -1.731 175.751 177.584 -0.170 0.000 1.091 136 A CA -0.360 51.604 52.037 -0.121 0.000 0.763 136 A CB 0.933 19.778 19.000 -0.259 0.000 1.248 136 A HN 0.603 nan 8.150 nan 0.000 0.442 137 F N 2.181 122.064 119.950 -0.111 0.000 2.561 137 F HA 0.666 5.202 4.527 0.015 0.000 0.321 137 F C -2.055 173.675 175.800 -0.117 0.000 1.065 137 F CA -1.805 56.172 58.000 -0.038 0.000 0.934 137 F CB 3.029 42.077 39.000 0.079 0.000 1.215 137 F HN 0.393 nan 8.300 nan 0.000 0.471 138 P HA 0.332 nan 4.420 nan 0.000 0.286 138 P C -1.399 175.984 177.300 0.139 0.000 1.292 138 P CA -0.770 62.364 63.100 0.057 0.000 0.842 138 P CB 1.386 33.092 31.700 0.009 0.000 1.207 139 A N 1.087 123.954 122.820 0.079 0.000 2.990 139 A HA 0.289 4.617 4.320 0.014 0.000 0.282 139 A C 0.417 178.097 177.584 0.159 0.000 1.688 139 A CA -0.356 51.767 52.037 0.144 0.000 1.391 139 A CB -1.519 17.522 19.000 0.068 0.000 1.112 139 A HN 0.305 nan 8.150 nan 0.000 0.588 140 V N 2.119 122.143 119.914 0.183 0.000 2.681 140 V HA -0.018 4.110 4.120 0.014 0.000 0.306 140 V C 1.448 177.571 176.094 0.049 0.000 1.077 140 V CA 1.580 63.878 62.300 -0.003 0.000 1.224 140 V CB 0.151 31.781 31.823 -0.321 0.000 0.879 140 V HN 1.173 nan 8.190 nan 0.000 0.494 141 S N 1.810 117.551 115.700 0.068 0.000 2.929 141 S HA -0.280 4.198 4.470 0.014 0.000 0.271 141 S C 1.354 176.051 174.600 0.161 0.000 1.295 141 S CA 1.218 59.527 58.200 0.181 0.000 1.277 141 S CB -1.277 62.062 63.200 0.230 0.000 1.557 141 S HN 1.371 nan 8.310 nan 0.000 0.666 142 A N 0.373 123.258 122.820 0.107 0.000 2.251 142 A HA 0.578 4.907 4.320 0.014 0.000 0.209 142 A C 1.507 179.132 177.584 0.069 0.000 1.187 142 A CA 1.206 53.296 52.037 0.088 0.000 0.823 142 A CB -0.374 18.670 19.000 0.073 0.000 0.846 142 A HN 0.769 nan 8.150 nan 0.000 0.486 143 G N 0.412 109.244 108.800 0.054 0.000 3.380 143 G HA2 0.267 4.235 3.960 0.014 0.000 0.188 143 G HA3 0.267 4.235 3.960 0.014 0.000 0.188 143 G C 1.204 176.142 174.900 0.063 0.000 1.892 143 G CA 0.290 45.411 45.100 0.036 0.000 0.912 143 G HN 0.610 nan 8.290 nan 0.000 0.609 144 I N -2.405 118.188 120.570 0.038 0.000 2.756 144 I HA 0.053 4.231 4.170 0.014 0.000 0.262 144 I C 1.766 178.044 176.117 0.268 0.000 1.225 144 I CA 0.995 62.359 61.300 0.107 0.000 1.472 144 I CB -0.210 37.837 38.000 0.079 0.000 1.094 144 I HN 0.111 nan 8.210 nan 0.000 0.454 145 Y N 2.713 123.043 120.300 0.051 0.000 2.583 145 Y HA 0.237 4.796 4.550 0.014 0.000 0.293 145 Y C 2.117 178.055 175.900 0.064 0.000 1.157 145 Y CA -0.019 58.116 58.100 0.058 0.000 1.315 145 Y CB -0.867 37.632 38.460 0.066 0.000 1.021 145 Y HN 0.470 nan 8.280 nan 0.000 0.536 146 G N -0.017 108.909 108.800 0.209 0.000 2.249 146 G HA2 -0.319 3.649 3.960 0.014 0.000 0.273 146 G HA3 -0.319 3.649 3.960 0.014 0.000 0.273 146 G C 0.238 175.216 174.900 0.130 0.000 1.036 146 G CA 0.271 45.454 45.100 0.137 0.000 0.824 146 G HN 0.432 nan 8.290 nan 0.000 0.504 147 C N 0.293 119.683 119.300 0.149 0.000 2.452 147 C HA 0.533 5.002 4.460 0.014 0.000 0.379 147 C C 1.057 176.074 174.990 0.045 0.000 1.275 147 C CA -0.549 58.554 59.018 0.142 0.000 2.056 147 C CB 0.197 28.054 27.740 0.195 0.000 2.506 147 C HN 0.656 nan 8.230 nan 0.000 0.560 148 D N 3.336 123.716 120.400 -0.032 0.000 2.487 148 D HA -0.007 4.641 4.640 0.014 0.000 0.243 148 D C 1.022 177.251 176.300 -0.118 0.000 1.154 148 D CA -0.038 53.905 54.000 -0.096 0.000 0.876 148 D CB 0.644 41.337 40.800 -0.179 0.000 1.161 148 D HN 0.519 nan 8.370 nan 0.000 0.478 149 L N 4.132 125.319 121.223 -0.060 0.000 2.013 149 L HA -0.173 4.175 4.340 0.014 0.000 0.212 149 L C 1.801 178.627 176.870 -0.073 0.000 1.073 149 L CA 1.876 56.693 54.840 -0.039 0.000 0.753 149 L CB -0.572 41.477 42.059 -0.016 0.000 0.890 149 L HN 0.640 nan 8.230 nan 0.000 0.432 150 E N -0.762 119.376 120.200 -0.104 0.000 2.058 150 E HA -0.237 4.121 4.350 0.014 0.000 0.194 150 E C 2.058 178.550 176.600 -0.181 0.000 0.997 150 E CA 1.304 57.635 56.400 -0.115 0.000 0.801 150 E CB -0.065 29.564 29.700 -0.119 0.000 0.746 150 E HN 0.397 nan 8.360 nan 0.000 0.450 151 K N 0.443 120.638 120.400 -0.341 0.000 2.097 151 K HA -0.092 4.236 4.320 0.014 0.000 0.206 151 K C 2.217 178.620 176.600 -0.329 0.000 1.049 151 K CA 0.651 56.581 56.287 -0.595 0.000 0.933 151 K CB -0.471 31.161 32.500 -1.447 0.000 0.717 151 K HN 0.075 nan 8.250 nan 0.000 0.442 152 V N 1.225 121.043 119.914 -0.161 0.000 2.295 152 V HA -0.195 3.934 4.120 0.014 0.000 0.246 152 V C 2.508 178.675 176.094 0.123 0.000 1.049 152 V CA 1.391 63.759 62.300 0.114 0.000 1.024 152 V CB -0.400 31.516 31.823 0.155 0.000 0.648 152 V HN -0.036 nan 8.190 nan 0.000 0.447 153 V N -0.190 119.738 119.914 0.024 0.000 2.358 153 V HA -0.248 3.881 4.120 0.014 0.000 0.246 153 V C 2.369 178.458 176.094 -0.008 0.000 1.047 153 V CA 1.948 64.260 62.300 0.018 0.000 1.035 153 V CB -0.706 31.146 31.823 0.048 0.000 0.658 153 V HN 0.610 nan 8.190 nan 0.000 0.452 154 E N 0.007 120.185 120.200 -0.037 0.000 2.110 154 E HA -0.181 4.177 4.350 0.014 0.000 0.193 154 E C 2.284 178.889 176.600 0.009 0.000 0.988 154 E CA 1.778 58.150 56.400 -0.047 0.000 0.804 154 E CB -0.242 29.431 29.700 -0.046 0.000 0.745 154 E HN 0.595 nan 8.360 nan 0.000 0.458 155 T N 0.859 115.477 114.554 0.107 0.000 2.812 155 T HA -0.136 4.222 4.350 0.014 0.000 0.264 155 T C 1.483 176.231 174.700 0.081 0.000 1.042 155 T CA 0.886 63.134 62.100 0.246 0.000 1.140 155 T CB -0.337 68.823 68.868 0.487 0.000 0.870 155 T HN 0.196 nan 8.240 nan 0.000 0.445 156 F N 2.074 121.767 119.950 -0.428 0.000 2.095 156 F HA -0.053 4.482 4.527 0.014 0.000 0.298 156 F C 1.845 177.311 175.800 -0.557 0.000 1.104 156 F CA 1.183 58.551 58.000 -1.053 0.000 1.232 156 F CB -0.581 37.595 39.000 -1.373 0.000 0.987 156 F HN 0.036 nan 8.300 nan 0.000 0.475 157 L N 0.141 121.080 121.223 -0.473 0.000 2.131 157 L HA -0.202 4.146 4.340 0.014 0.000 0.210 157 L C 2.532 179.196 176.870 -0.342 0.000 1.092 157 L CA 1.824 56.353 54.840 -0.518 0.000 0.759 157 L CB -0.827 40.994 42.059 -0.396 0.000 0.903 157 L HN 0.295 nan 8.230 nan 0.000 0.435 158 E N 0.362 120.468 120.200 -0.156 0.000 2.072 158 E HA -0.224 4.134 4.350 0.014 0.000 0.191 158 E C 2.252 178.909 176.600 0.095 0.000 0.985 158 E CA 1.106 57.514 56.400 0.013 0.000 0.801 158 E CB 0.029 29.806 29.700 0.129 0.000 0.750 158 E HN 0.450 nan 8.360 nan 0.000 0.452 159 A N 0.429 123.241 122.820 -0.013 0.000 1.902 159 A HA -0.140 4.189 4.320 0.014 0.000 0.217 159 A C 2.383 179.840 177.584 -0.211 0.000 1.181 159 A CA 1.451 53.377 52.037 -0.187 0.000 0.623 159 A CB -0.643 18.103 19.000 -0.424 0.000 0.818 159 A HN 0.226 nan 8.150 nan 0.000 0.443 160 V N 0.127 119.778 119.914 -0.438 0.000 2.407 160 V HA -0.259 3.869 4.120 0.014 0.000 0.248 160 V C 2.394 178.431 176.094 -0.096 0.000 1.055 160 V CA 2.313 64.404 62.300 -0.347 0.000 1.049 160 V CB -0.664 30.804 31.823 -0.591 0.000 0.662 160 V HN 0.546 nan 8.190 nan 0.000 0.455 161 K N 0.241 120.576 120.400 -0.108 0.000 2.148 161 K HA -0.115 4.213 4.320 0.014 0.000 0.204 161 K C 1.771 178.391 176.600 0.032 0.000 1.050 161 K CA 1.702 57.970 56.287 -0.031 0.000 0.942 161 K CB -0.252 32.219 32.500 -0.050 0.000 0.724 161 K HN 0.596 nan 8.250 nan 0.000 0.446 162 N N -0.114 118.633 118.700 0.079 0.000 2.415 162 N HA -0.033 4.715 4.740 0.014 0.000 0.176 162 N C 0.159 175.744 175.510 0.125 0.000 1.042 162 N CA -0.347 52.772 53.050 0.115 0.000 0.902 162 N CB 0.087 38.700 38.487 0.211 0.000 0.986 162 N HN 0.004 nan 8.380 nan 0.000 0.447 163 F N 2.937 122.882 119.950 -0.009 0.000 2.607 163 F HA 0.059 4.595 4.527 0.014 0.000 0.374 163 F C -0.125 175.680 175.800 0.008 0.000 1.104 163 F CA -0.138 57.860 58.000 -0.005 0.000 1.296 163 F CB 0.442 39.425 39.000 -0.028 0.000 1.085 163 F HN -0.256 nan 8.300 nan 0.000 0.584 164 K N 4.828 124.719 120.400 -0.847 0.000 2.413 164 K HA 0.732 5.060 4.320 0.014 0.000 0.257 164 K C -0.366 175.584 176.600 -1.083 0.000 0.946 164 K CA -0.771 55.084 56.287 -0.720 0.000 0.823 164 K CB 1.770 34.081 32.500 -0.315 0.000 1.109 164 K HN 0.907 nan 8.250 nan 0.000 0.427 165 G N 0.011 108.317 108.800 -0.823 0.000 2.523 165 G HA2 0.268 4.236 3.960 0.014 0.000 0.291 165 G HA3 0.268 4.236 3.960 0.014 0.000 0.291 165 G C -0.429 174.401 174.900 -0.117 0.000 1.450 165 G CA -0.556 44.281 45.100 -0.438 0.000 0.790 165 G HN 0.388 nan 8.290 nan 0.000 0.496 166 S N -0.688 115.015 115.700 0.006 0.000 2.575 166 S HA 0.293 4.771 4.470 0.014 0.000 0.230 166 S C 2.157 176.812 174.600 0.092 0.000 1.062 166 S CA 0.987 59.212 58.200 0.041 0.000 0.913 166 S CB 0.850 64.063 63.200 0.020 0.000 0.837 166 S HN 1.064 nan 8.310 nan 0.000 0.487 167 A N 1.482 124.378 122.820 0.127 0.000 1.935 167 A HA 0.275 4.603 4.320 0.014 0.000 0.214 167 A C 0.952 178.635 177.584 0.164 0.000 1.178 167 A CA 0.558 52.675 52.037 0.134 0.000 0.640 167 A CB -0.335 18.745 19.000 0.134 0.000 0.825 167 A HN 0.263 nan 8.150 nan 0.000 0.447 168 V N 1.675 121.733 119.914 0.240 0.000 2.470 168 V HA 0.121 4.249 4.120 0.014 0.000 0.276 168 V C 0.747 176.963 176.094 0.204 0.000 1.040 168 V CA 0.191 62.627 62.300 0.228 0.000 1.008 168 V CB 0.954 32.936 31.823 0.265 0.000 0.990 168 V HN 0.382 nan 8.190 nan 0.000 0.477 169 K N 2.835 123.324 120.400 0.149 0.000 2.435 169 K HA 0.320 4.648 4.320 0.014 0.000 0.199 169 K C 0.167 176.840 176.600 0.123 0.000 1.153 169 K CA 0.237 56.600 56.287 0.128 0.000 0.974 169 K CB 1.119 33.680 32.500 0.100 0.000 0.997 169 K HN 0.717 nan 8.250 nan 0.000 0.547 170 E N 0.925 121.201 120.200 0.127 0.000 2.263 170 E HA 0.421 4.780 4.350 0.014 0.000 0.268 170 E C -1.276 175.416 176.600 0.154 0.000 0.884 170 E CA -0.627 55.856 56.400 0.139 0.000 0.766 170 E CB 2.882 32.666 29.700 0.140 0.000 1.196 170 E HN -0.275 nan 8.360 nan 0.000 0.416 171 V N 1.491 121.508 119.914 0.172 0.000 2.709 171 V HA 0.845 4.974 4.120 0.014 0.000 0.308 171 V C -0.675 175.557 176.094 0.229 0.000 1.062 171 V CA -0.690 61.739 62.300 0.215 0.000 0.901 171 V CB 1.769 33.704 31.823 0.187 0.000 1.003 171 V HN 0.805 nan 8.190 nan 0.000 0.425 172 A N 3.861 126.792 122.820 0.185 0.000 2.435 172 A HA 0.932 5.260 4.320 0.014 0.000 0.304 172 A C -1.599 175.978 177.584 -0.012 0.000 1.064 172 A CA -0.604 51.438 52.037 0.009 0.000 0.727 172 A CB 1.792 20.524 19.000 -0.447 0.000 1.284 172 A HN 0.897 nan 8.150 nan 0.000 0.415 173 L N 2.384 123.532 121.223 -0.125 0.000 2.305 173 L HA 0.697 5.045 4.340 0.014 0.000 0.284 173 L C -1.144 175.561 176.870 -0.276 0.000 1.013 173 L CA -0.278 54.355 54.840 -0.346 0.000 0.819 173 L CB 1.630 43.327 42.059 -0.603 0.000 1.227 173 L HN 0.404 nan 8.230 nan 0.000 0.417 174 V N 6.562 126.341 119.914 -0.226 0.000 2.357 174 V HA 0.482 4.610 4.120 0.014 0.000 0.284 174 V C -0.038 176.014 176.094 -0.071 0.000 1.018 174 V CA -0.564 61.645 62.300 -0.152 0.000 0.841 174 V CB 1.318 33.059 31.823 -0.137 0.000 0.991 174 V HN 0.514 nan 8.190 nan 0.000 0.437 175 I N 4.325 124.869 120.570 -0.042 0.000 2.412 175 I HA 0.288 4.466 4.170 0.014 0.000 0.296 175 I C 0.587 176.766 176.117 0.103 0.000 0.987 175 I CA -0.347 60.959 61.300 0.010 0.000 1.180 175 I CB 1.510 39.488 38.000 -0.037 0.000 1.340 175 I HN 0.620 nan 8.210 nan 0.000 0.455 176 Y N 4.692 124.973 120.300 -0.032 0.000 2.153 176 Y HA -0.126 4.432 4.550 0.014 0.000 0.289 176 Y C 0.944 176.835 175.900 -0.016 0.000 1.119 176 Y CA 0.784 58.873 58.100 -0.019 0.000 1.116 176 Y CB 0.074 38.528 38.460 -0.011 0.000 1.004 176 Y HN 0.709 nan 8.280 nan 0.000 0.501 177 D N -1.189 119.220 120.400 0.016 0.000 2.253 177 D HA 0.175 4.823 4.640 0.014 0.000 0.249 177 D C 1.287 177.551 176.300 -0.060 0.000 1.049 177 D CA -0.583 53.359 54.000 -0.097 0.000 0.929 177 D CB 0.929 41.705 40.800 -0.040 0.000 1.176 177 D HN 0.075 nan 8.370 nan 0.000 0.437 178 R N 1.383 121.837 120.500 -0.076 0.000 2.083 178 R HA -0.238 4.110 4.340 0.014 0.000 0.237 178 R C 1.828 178.107 176.300 -0.035 0.000 1.137 178 R CA 1.697 57.764 56.100 -0.054 0.000 0.951 178 R CB -0.146 30.121 30.300 -0.054 0.000 0.851 178 R HN 0.638 nan 8.270 nan 0.000 0.434 179 K N -0.117 120.266 120.400 -0.029 0.000 2.009 179 K HA -0.124 4.205 4.320 0.014 0.000 0.210 179 K C 2.043 178.633 176.600 -0.017 0.000 1.049 179 K CA 2.116 58.392 56.287 -0.019 0.000 0.929 179 K CB -0.080 32.412 32.500 -0.014 0.000 0.714 179 K HN 0.131 nan 8.250 nan 0.000 0.440 180 S N 0.447 116.141 115.700 -0.011 0.000 2.382 180 S HA -0.143 4.335 4.470 0.014 0.000 0.228 180 S C 2.001 176.588 174.600 -0.022 0.000 1.027 180 S CA 1.148 59.343 58.200 -0.007 0.000 0.991 180 S CB -0.274 62.934 63.200 0.012 0.000 0.823 180 S HN 0.528 nan 8.310 nan 0.000 0.469 181 A N 1.567 124.369 122.820 -0.030 0.000 1.933 181 A HA -0.149 4.179 4.320 0.014 0.000 0.218 181 A C 2.001 179.551 177.584 -0.055 0.000 1.175 181 A CA 1.411 53.417 52.037 -0.052 0.000 0.628 181 A CB -0.486 18.483 19.000 -0.052 0.000 0.814 181 A HN 0.558 nan 8.150 nan 0.000 0.444 182 E N -0.422 119.756 120.200 -0.037 0.000 2.072 182 E HA -0.112 4.246 4.350 0.014 0.000 0.191 182 E C 1.976 178.560 176.600 -0.027 0.000 0.985 182 E CA 1.206 57.588 56.400 -0.029 0.000 0.801 182 E CB -0.261 29.427 29.700 -0.020 0.000 0.750 182 E HN 0.401 nan 8.360 nan 0.000 0.452 183 V N 1.483 121.382 119.914 -0.024 0.000 2.295 183 V HA -0.290 3.838 4.120 0.014 0.000 0.246 183 V C 2.358 178.442 176.094 -0.017 0.000 1.049 183 V CA 1.921 64.209 62.300 -0.021 0.000 1.024 183 V CB -0.741 31.070 31.823 -0.020 0.000 0.648 183 V HN 0.329 nan 8.190 nan 0.000 0.447 184 A N -0.201 122.605 122.820 -0.023 0.000 1.908 184 A HA -0.220 4.108 4.320 0.014 0.000 0.218 184 A C 2.171 179.754 177.584 -0.001 0.000 1.181 184 A CA 2.155 54.193 52.037 0.002 0.000 0.627 184 A CB -0.625 18.342 19.000 -0.056 0.000 0.818 184 A HN 0.464 nan 8.150 nan 0.000 0.445 185 L N -0.064 121.107 121.223 -0.086 0.000 2.042 185 L HA -0.165 4.183 4.340 0.014 0.000 0.210 185 L C 2.186 179.020 176.870 -0.060 0.000 1.076 185 L CA 2.278 57.048 54.840 -0.116 0.000 0.749 185 L CB -0.509 41.510 42.059 -0.066 0.000 0.893 185 L HN 0.351 nan 8.230 nan 0.000 0.432 186 K N -1.169 119.216 120.400 -0.026 0.000 2.097 186 K HA -0.111 4.217 4.320 0.014 0.000 0.206 186 K C 1.925 178.510 176.600 -0.025 0.000 1.049 186 K CA 1.502 57.778 56.287 -0.019 0.000 0.933 186 K CB -0.292 32.200 32.500 -0.013 0.000 0.717 186 K HN 0.287 nan 8.250 nan 0.000 0.442 187 V N 0.803 120.717 119.914 -0.001 0.000 2.358 187 V HA -0.215 3.913 4.120 0.014 0.000 0.246 187 V C 1.950 178.007 176.094 -0.061 0.000 1.047 187 V CA 1.642 63.933 62.300 -0.016 0.000 1.035 187 V CB -0.540 31.287 31.823 0.007 0.000 0.658 187 V HN 0.181 nan 8.190 nan 0.000 0.452 188 F N 0.648 120.417 119.950 -0.302 0.000 2.102 188 F HA -0.184 4.351 4.527 0.013 0.000 0.298 188 F C 2.556 177.997 175.800 -0.599 0.000 1.105 188 F CA 1.964 59.654 58.000 -0.516 0.000 1.239 188 F CB -0.200 38.291 39.000 -0.848 0.000 0.991 188 F HN 0.177 nan 8.300 nan 0.000 0.474 189 E N -0.008 119.996 120.200 -0.327 0.000 2.077 189 E HA -0.256 4.102 4.350 0.014 0.000 0.193 189 E C 2.120 178.700 176.600 -0.034 0.000 0.989 189 E CA 1.523 57.844 56.400 -0.132 0.000 0.800 189 E CB -0.256 29.450 29.700 0.010 0.000 0.746 189 E HN 0.502 nan 8.360 nan 0.000 0.452 190 R N 0.273 120.743 120.500 -0.050 0.000 2.193 190 R HA 0.114 4.462 4.340 0.014 0.000 0.213 190 R C 2.012 178.285 176.300 -0.046 0.000 1.055 190 R CA 1.138 57.220 56.100 -0.030 0.000 0.995 190 R CB 0.007 30.291 30.300 -0.027 0.000 0.893 190 R HN -0.115 nan 8.270 nan 0.000 0.459 191 S N 0.877 116.522 115.700 -0.092 0.000 2.395 191 S HA 0.167 4.645 4.470 0.014 0.000 0.225 191 S C 0.941 175.497 174.600 -0.074 0.000 1.027 191 S CA 0.395 58.531 58.200 -0.106 0.000 0.965 191 S CB -0.052 63.035 63.200 -0.189 0.000 0.812 191 S HN 0.155 nan 8.310 nan 0.000 0.482 192 L N 0.000 121.192 121.223 -0.052 0.000 2.949 192 L HA 0.000 4.348 4.340 0.014 0.000 0.249 192 L CA 0.000 54.861 54.840 0.035 0.000 0.813 192 L CB 0.000 42.138 42.059 0.132 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502