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 1dte_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.710 176.600 0.184 0.000 1.382 1 E CA 0.000 56.481 56.400 0.134 0.000 0.976 1 E CB 0.000 29.779 29.700 0.131 0.000 0.812 2 V N -0.323 119.717 119.914 0.209 0.000 2.960 2 V HA 0.819 4.938 4.120 -0.001 0.000 0.315 2 V C 0.601 176.770 176.094 0.126 0.000 1.087 2 V CA -0.246 62.178 62.300 0.206 0.000 0.982 2 V CB 1.790 33.788 31.823 0.291 0.000 1.039 2 V HN 0.153 nan 8.190 nan 0.000 0.437 3 S N 1.713 117.462 115.700 0.081 0.000 2.587 3 S HA 0.086 4.555 4.470 -0.001 0.000 0.260 3 S C 0.948 175.566 174.600 0.030 0.000 1.353 3 S CA 0.948 59.169 58.200 0.036 0.000 0.995 3 S CB 0.878 64.089 63.200 0.019 0.000 0.912 3 S HN 1.096 nan 8.310 nan 0.000 0.568 4 Q N 0.619 120.420 119.800 0.000 0.000 2.119 4 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 4 Q C 1.556 177.573 176.000 0.028 0.000 0.972 4 Q CA 2.334 58.134 55.803 -0.005 0.000 0.847 4 Q CB -0.726 27.984 28.738 -0.046 0.000 0.903 4 Q HN 0.955 nan 8.270 nan 0.000 0.433 5 D N -1.178 119.210 120.400 -0.020 0.000 2.144 5 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 5 D C 1.633 177.847 176.300 -0.144 0.000 0.978 5 D CA 0.889 54.853 54.000 -0.060 0.000 0.833 5 D CB -0.100 40.669 40.800 -0.052 0.000 0.961 5 D HN 0.312 nan 8.370 nan 0.000 0.470 6 L N -0.205 120.897 121.223 -0.202 0.000 2.027 6 L HA -0.003 4.336 4.340 -0.001 0.000 0.206 6 L C 1.963 178.419 176.870 -0.689 0.000 1.074 6 L CA 1.575 56.107 54.840 -0.513 0.000 0.745 6 L CB -1.199 40.586 42.059 -0.458 0.000 0.898 6 L HN 0.217 nan 8.230 nan 0.000 0.433 7 F N 0.465 120.178 119.950 -0.395 0.000 2.069 7 F HA -0.283 4.243 4.527 -0.001 0.000 0.298 7 F C 2.219 177.884 175.800 -0.226 0.000 1.113 7 F CA 2.019 59.919 58.000 -0.166 0.000 1.214 7 F CB -0.381 38.631 39.000 0.019 0.000 0.978 7 F HN 0.226 nan 8.300 nan 0.000 0.474 8 N N 0.623 119.331 118.700 0.013 0.000 2.166 8 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 8 N C 1.712 176.993 175.510 -0.382 0.000 1.019 8 N CA 1.659 54.617 53.050 -0.153 0.000 0.856 8 N CB -0.557 37.893 38.487 -0.062 0.000 0.993 8 N HN 0.572 nan 8.380 nan 0.000 0.426 9 Q N -0.591 118.980 119.800 -0.382 0.000 2.167 9 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 9 Q C 1.433 177.183 176.000 -0.416 0.000 0.970 9 Q CA 0.832 56.369 55.803 -0.444 0.000 0.855 9 Q CB -0.141 28.498 28.738 -0.166 0.000 0.911 9 Q HN 0.263 nan 8.270 nan 0.000 0.438 10 F N 1.394 121.093 119.950 -0.418 0.000 2.102 10 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 10 F C 2.155 177.481 175.800 -0.790 0.000 1.105 10 F CA 0.817 58.605 58.000 -0.353 0.000 1.239 10 F CB -1.066 37.823 39.000 -0.186 0.000 0.991 10 F HN 0.233 nan 8.300 nan 0.000 0.474 11 N N 0.683 118.683 118.700 -1.167 0.000 2.084 11 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 11 N C 2.075 177.142 175.510 -0.740 0.000 1.030 11 N CA 1.018 53.329 53.050 -1.233 0.000 0.849 11 N CB -0.299 37.527 38.487 -1.102 0.000 1.012 11 N HN 0.186 nan 8.380 nan 0.000 0.423 12 L N 0.730 121.534 121.223 -0.699 0.000 2.012 12 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 12 L C 1.820 178.286 176.870 -0.674 0.000 1.073 12 L CA 1.733 56.136 54.840 -0.730 0.000 0.748 12 L CB -0.938 40.546 42.059 -0.958 0.000 0.891 12 L HN 0.115 nan 8.230 nan 0.000 0.431 13 F N -0.565 119.218 119.950 -0.278 0.000 2.325 13 F HA 0.048 4.574 4.527 -0.001 0.000 0.299 13 F C 2.430 178.078 175.800 -0.253 0.000 1.090 13 F CA 0.703 58.604 58.000 -0.164 0.000 1.392 13 F CB -1.453 37.305 39.000 -0.403 0.000 1.053 13 F HN 0.156 nan 8.300 nan 0.000 0.521 14 A N -0.125 122.391 122.820 -0.506 0.000 1.902 14 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 14 A C 2.187 179.465 177.584 -0.510 0.000 1.181 14 A CA 1.630 53.073 52.037 -0.990 0.000 0.623 14 A CB -0.757 17.748 19.000 -0.825 0.000 0.818 14 A HN 0.421 nan 8.150 nan 0.000 0.443 15 Q N -2.088 117.474 119.800 -0.397 0.000 2.172 15 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 15 Q C 1.852 177.725 176.000 -0.213 0.000 0.964 15 Q CA 1.372 56.984 55.803 -0.318 0.000 0.855 15 Q CB -0.234 28.282 28.738 -0.369 0.000 0.918 15 Q HN 0.797 nan 8.270 nan 0.000 0.444 16 Y N 0.328 120.544 120.300 -0.141 0.000 2.181 16 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 16 Y C 2.644 178.551 175.900 0.011 0.000 1.146 16 Y CA 1.417 59.527 58.100 0.016 0.000 1.164 16 Y CB -0.184 38.334 38.460 0.097 0.000 0.982 16 Y HN 0.029 nan 8.280 nan 0.000 0.515 17 S N -0.361 115.395 115.700 0.093 0.000 2.356 17 S HA -0.242 4.227 4.470 -0.001 0.000 0.223 17 S C 2.345 176.997 174.600 0.087 0.000 1.032 17 S CA 1.030 59.258 58.200 0.047 0.000 1.005 17 S CB -0.749 62.459 63.200 0.013 0.000 0.867 17 S HN 0.528 nan 8.310 nan 0.000 0.449 18 A N 1.652 124.468 122.820 -0.007 0.000 1.908 18 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 18 A C 2.301 179.975 177.584 0.151 0.000 1.181 18 A CA 1.812 53.869 52.037 0.033 0.000 0.627 18 A CB -1.111 17.807 19.000 -0.137 0.000 0.818 18 A HN 0.548 nan 8.150 nan 0.000 0.445 19 A N -0.594 122.302 122.820 0.126 0.000 2.178 19 A HA 0.253 4.572 4.320 -0.001 0.000 0.218 19 A C 2.163 179.977 177.584 0.383 0.000 1.157 19 A CA 1.575 53.737 52.037 0.208 0.000 0.689 19 A CB -0.698 18.395 19.000 0.155 0.000 0.787 19 A HN 1.068 nan 8.150 nan 0.000 0.465 20 A N -1.972 121.006 122.820 0.263 0.000 2.167 20 A HA 0.153 4.473 4.320 -0.001 0.000 0.214 20 A C 1.716 179.283 177.584 -0.030 0.000 1.151 20 A CA 0.803 52.880 52.037 0.067 0.000 0.735 20 A CB -0.518 18.327 19.000 -0.259 0.000 0.802 20 A HN 0.597 nan 8.150 nan 0.000 0.467 21 Y N -0.772 119.573 120.300 0.075 0.000 2.476 21 Y HA 0.040 4.589 4.550 -0.002 0.000 0.283 21 Y C 1.241 177.173 175.900 0.052 0.000 1.109 21 Y CA -0.420 57.714 58.100 0.056 0.000 1.246 21 Y CB -0.312 38.179 38.460 0.052 0.000 1.068 21 Y HN 0.209 nan 8.280 nan 0.000 0.552 22 c N 1.789 120.508 118.600 0.198 0.000 2.638 22 c HA 0.132 4.701 4.570 -0.001 0.000 0.410 22 c C 2.274 176.415 174.090 0.086 0.000 1.404 22 c CA -0.040 56.361 56.329 0.120 0.000 1.651 22 c CB -0.168 42.394 42.510 0.087 0.000 2.495 22 c HN 0.784 nan 8.230 nan 0.000 0.606 23 G N 2.620 111.458 108.800 0.064 0.000 2.476 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 23 G C 1.656 176.554 174.900 -0.003 0.000 1.164 23 G CA 0.894 46.012 45.100 0.030 0.000 0.768 23 G HN 0.829 nan 8.290 nan 0.000 0.560 24 K N 0.348 120.747 120.400 -0.001 0.000 2.160 24 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 24 K C 1.828 178.387 176.600 -0.067 0.000 1.047 24 K CA 1.273 57.541 56.287 -0.032 0.000 0.930 24 K CB -0.104 32.391 32.500 -0.009 0.000 0.720 24 K HN 0.196 nan 8.250 nan 0.000 0.450 25 N N 0.976 119.681 118.700 0.009 0.000 2.571 25 N HA -0.069 4.670 4.740 -0.001 0.000 0.189 25 N C 0.075 175.535 175.510 -0.083 0.000 1.154 25 N CA 0.820 53.913 53.050 0.073 0.000 0.907 25 N CB -0.050 38.580 38.487 0.238 0.000 0.977 25 N HN 0.416 nan 8.380 nan 0.000 0.449 26 N N 0.019 118.640 118.700 -0.133 0.000 2.205 26 N HA -0.001 4.739 4.740 -0.001 0.000 0.201 26 N C -0.434 174.929 175.510 -0.245 0.000 1.128 26 N CA 0.079 53.007 53.050 -0.203 0.000 0.867 26 N CB 0.524 38.910 38.487 -0.169 0.000 0.996 26 N HN 0.150 nan 8.380 nan 0.000 0.503 27 D N -0.023 120.223 120.400 -0.257 0.000 2.760 27 D HA 0.174 4.813 4.640 -0.001 0.000 0.314 27 D C -0.460 175.676 176.300 -0.273 0.000 1.464 27 D CA -0.602 53.264 54.000 -0.223 0.000 0.797 27 D CB -0.438 40.288 40.800 -0.124 0.000 1.149 27 D HN 0.063 nan 8.370 nan 0.000 0.455 28 A N 1.573 124.102 122.820 -0.485 0.000 2.363 28 A HA 0.601 4.920 4.320 -0.001 0.000 0.270 28 A C -2.234 175.104 177.584 -0.410 0.000 1.121 28 A CA -1.042 50.681 52.037 -0.524 0.000 0.800 28 A CB 0.205 18.617 19.000 -0.981 0.000 1.052 28 A HN 0.157 nan 8.150 nan 0.000 0.493 29 P HA 0.281 nan 4.420 nan 0.000 0.271 29 P C -0.163 177.123 177.300 -0.023 0.000 1.218 29 P CA -0.060 62.990 63.100 -0.083 0.000 0.780 29 P CB 0.664 32.342 31.700 -0.036 0.000 0.901 30 A N 1.868 124.715 122.820 0.046 0.000 2.515 30 A HA 0.430 4.749 4.320 -0.001 0.000 0.263 30 A C 1.395 179.048 177.584 0.115 0.000 1.096 30 A CA 0.892 53.001 52.037 0.120 0.000 0.769 30 A CB -1.494 17.588 19.000 0.136 0.000 1.040 30 A HN 0.867 nan 8.150 nan 0.000 0.505 31 G N 2.066 110.957 108.800 0.151 0.000 2.421 31 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.188 31 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.188 31 G C 0.515 175.480 174.900 0.108 0.000 1.001 31 G CA 0.140 45.307 45.100 0.113 0.000 0.693 31 G HN 0.984 nan 8.290 nan 0.000 0.479 32 T N 2.068 116.714 114.554 0.153 0.000 2.856 32 T HA 0.327 4.676 4.350 -0.001 0.000 0.306 32 T C 0.460 175.241 174.700 0.135 0.000 1.062 32 T CA 0.015 62.204 62.100 0.149 0.000 1.083 32 T CB 0.456 69.415 68.868 0.151 0.000 0.984 32 T HN 0.321 nan 8.240 nan 0.000 0.542 33 N N 1.930 120.663 118.700 0.056 0.000 2.442 33 N HA 0.164 4.903 4.740 -0.001 0.000 0.265 33 N C -0.159 175.302 175.510 -0.082 0.000 1.138 33 N CA -0.226 52.800 53.050 -0.041 0.000 0.956 33 N CB 0.649 39.114 38.487 -0.036 0.000 1.067 33 N HN 0.469 nan 8.380 nan 0.000 0.474 34 I N 2.238 122.607 120.570 -0.336 0.000 2.618 34 I HA -0.022 4.148 4.170 -0.001 0.000 0.284 34 I C 0.919 176.885 176.117 -0.251 0.000 1.146 34 I CA 0.435 61.431 61.300 -0.508 0.000 1.425 34 I CB 0.220 37.725 38.000 -0.825 0.000 1.383 34 I HN 0.518 nan 8.210 nan 0.000 0.562 35 T N 2.366 116.834 114.554 -0.143 0.000 2.883 35 T HA 0.684 5.033 4.350 -0.001 0.000 0.301 35 T C -0.952 173.703 174.700 -0.076 0.000 1.158 35 T CA -0.804 61.233 62.100 -0.104 0.000 1.007 35 T CB 1.721 70.553 68.868 -0.059 0.000 1.186 35 T HN 0.579 nan 8.240 nan 0.000 0.499 36 c N 1.840 120.397 118.600 -0.072 0.000 2.686 36 c HA 0.820 5.389 4.570 -0.001 0.000 0.318 36 c C 0.828 174.895 174.090 -0.038 0.000 1.160 36 c CA -0.785 55.516 56.329 -0.047 0.000 1.396 36 c CB 1.116 43.591 42.510 -0.059 0.000 1.924 36 c HN 1.251 nan 8.230 nan 0.000 0.471 37 T N -0.590 113.952 114.554 -0.019 0.000 2.813 37 T HA 0.482 4.832 4.350 -0.001 0.000 0.297 37 T C 1.130 175.818 174.700 -0.020 0.000 1.036 37 T CA 0.992 63.083 62.100 -0.016 0.000 1.044 37 T CB 0.751 69.617 68.868 -0.003 0.000 0.993 37 T HN 2.460 nan 8.240 nan 0.000 0.535 38 G N 2.066 110.856 108.800 -0.017 0.000 2.273 38 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.280 38 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.280 38 G C 0.424 175.308 174.900 -0.027 0.000 1.047 38 G CA 0.702 45.792 45.100 -0.015 0.000 0.869 38 G HN 1.658 nan 8.290 nan 0.000 0.502 39 N N -2.167 116.510 118.700 -0.039 0.000 2.716 39 N HA -0.195 4.544 4.740 -0.001 0.000 0.250 39 N C 1.538 177.002 175.510 -0.077 0.000 1.033 39 N CA 2.043 55.060 53.050 -0.056 0.000 0.727 39 N CB -1.091 37.371 38.487 -0.042 0.000 0.950 39 N HN 1.540 nan 8.380 nan 0.000 0.541 40 A N -0.786 121.986 122.820 -0.080 0.000 2.067 40 A HA 0.132 4.451 4.320 -0.001 0.000 0.217 40 A C 1.366 178.865 177.584 -0.143 0.000 1.156 40 A CA 1.165 53.141 52.037 -0.101 0.000 0.683 40 A CB -0.103 18.855 19.000 -0.069 0.000 0.808 40 A HN 1.148 nan 8.150 nan 0.000 0.455 41 c N -4.402 114.105 118.600 -0.156 0.000 3.319 41 c HA 0.497 5.066 4.570 -0.001 0.000 0.200 41 c C -1.810 172.147 174.090 -0.221 0.000 1.332 41 c CA -1.536 54.662 56.329 -0.218 0.000 1.170 41 c CB 0.032 42.396 42.510 -0.244 0.000 1.855 41 c HN 0.190 nan 8.230 nan 0.000 0.593 42 P HA -0.165 nan 4.420 nan 0.000 0.215 42 P C 1.711 178.895 177.300 -0.194 0.000 1.157 42 P CA 2.078 65.081 63.100 -0.163 0.000 0.874 42 P CB 0.237 31.860 31.700 -0.129 0.000 0.790 43 E N -0.390 119.669 120.200 -0.234 0.000 2.110 43 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 43 E C 2.197 178.615 176.600 -0.303 0.000 0.988 43 E CA 0.868 57.116 56.400 -0.255 0.000 0.804 43 E CB -1.237 28.282 29.700 -0.301 0.000 0.745 43 E HN 0.117 nan 8.360 nan 0.000 0.458 44 V N 2.004 121.674 119.914 -0.407 0.000 2.295 44 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 44 V C 2.255 178.158 176.094 -0.318 0.000 1.049 44 V CA 1.969 63.965 62.300 -0.507 0.000 1.024 44 V CB -0.471 30.947 31.823 -0.674 0.000 0.648 44 V HN 0.262 nan 8.190 nan 0.000 0.447 45 E N -0.390 119.658 120.200 -0.254 0.000 2.077 45 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 45 E C 2.340 178.851 176.600 -0.148 0.000 0.989 45 E CA 0.895 57.186 56.400 -0.182 0.000 0.800 45 E CB -0.196 29.415 29.700 -0.149 0.000 0.746 45 E HN 0.366 nan 8.360 nan 0.000 0.452 46 K N 0.814 121.124 120.400 -0.151 0.000 2.097 46 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 46 K C 1.943 178.476 176.600 -0.112 0.000 1.049 46 K CA 1.060 57.274 56.287 -0.120 0.000 0.933 46 K CB -0.096 32.331 32.500 -0.123 0.000 0.717 46 K HN 0.059 nan 8.250 nan 0.000 0.442 47 A N 1.536 124.275 122.820 -0.134 0.000 2.209 47 A HA -0.136 4.183 4.320 -0.001 0.000 0.212 47 A C 0.083 177.616 177.584 -0.086 0.000 1.158 47 A CA 1.228 53.202 52.037 -0.106 0.000 0.742 47 A CB -0.492 18.445 19.000 -0.104 0.000 0.790 47 A HN 0.628 nan 8.150 nan 0.000 0.472 48 D N -2.621 117.726 120.400 -0.089 0.000 3.241 48 D HA 0.037 4.677 4.640 -0.001 0.000 0.248 48 D C -0.362 175.899 176.300 -0.065 0.000 1.093 48 D CA 0.690 54.650 54.000 -0.067 0.000 0.940 48 D CB -1.365 39.411 40.800 -0.041 0.000 0.980 48 D HN 0.793 nan 8.370 nan 0.000 0.421 49 A N 2.351 125.109 122.820 -0.103 0.000 2.318 49 A HA 0.777 5.096 4.320 -0.001 0.000 0.317 49 A C 0.563 178.043 177.584 -0.172 0.000 1.159 49 A CA 0.082 52.060 52.037 -0.099 0.000 0.799 49 A CB 1.442 20.402 19.000 -0.066 0.000 1.194 49 A HN 0.746 nan 8.150 nan 0.000 0.479 50 T N -0.773 113.712 114.554 -0.115 0.000 2.952 50 T HA 0.758 5.107 4.350 -0.001 0.000 0.286 50 T C -0.442 174.191 174.700 -0.113 0.000 1.024 50 T CA -0.518 61.523 62.100 -0.099 0.000 1.029 50 T CB 0.738 69.614 68.868 0.013 0.000 1.094 50 T HN 0.242 nan 8.240 nan 0.000 0.515 51 F N 0.779 120.718 119.950 -0.019 0.000 2.394 51 F HA 0.447 4.973 4.527 -0.002 0.000 0.340 51 F C 1.219 177.070 175.800 0.085 0.000 1.105 51 F CA -0.994 57.012 58.000 0.010 0.000 1.124 51 F CB 0.978 39.956 39.000 -0.037 0.000 1.145 51 F HN 0.402 nan 8.300 nan 0.000 0.505 52 L N 2.198 123.624 121.223 0.340 0.000 2.253 52 L HA 0.068 4.407 4.340 -0.001 0.000 0.205 52 L C -0.752 176.343 176.870 0.374 0.000 1.078 52 L CA 0.417 55.429 54.840 0.286 0.000 0.805 52 L CB 0.121 42.322 42.059 0.238 0.000 0.963 52 L HN 0.551 nan 8.230 nan 0.000 0.459 53 Y N -0.409 120.051 120.300 0.266 0.000 2.299 53 Y HA 0.363 4.912 4.550 -0.002 0.000 0.318 53 Y C -0.998 175.108 175.900 0.343 0.000 1.205 53 Y CA -1.240 57.002 58.100 0.236 0.000 1.106 53 Y CB 1.390 39.968 38.460 0.197 0.000 1.246 53 Y HN -0.263 nan 8.280 nan 0.000 0.415 54 S N 7.180 122.739 115.700 -0.235 0.000 2.442 54 S HA 0.819 5.288 4.470 -0.001 0.000 0.297 54 S C -1.157 173.155 174.600 -0.480 0.000 1.131 54 S CA -0.360 57.635 58.200 -0.342 0.000 1.092 54 S CB -0.107 62.734 63.200 -0.599 0.000 0.998 54 S HN 0.530 nan 8.310 nan 0.000 0.478 55 F N 1.581 121.253 119.950 -0.464 0.000 2.588 55 F HA 0.780 5.306 4.527 -0.002 0.000 0.310 55 F C -0.544 175.169 175.800 -0.145 0.000 1.082 55 F CA -0.950 56.829 58.000 -0.368 0.000 0.929 55 F CB 1.285 40.039 39.000 -0.410 0.000 1.254 55 F HN 0.373 nan 8.300 nan 0.000 0.455 56 E N 1.020 121.244 120.200 0.039 0.000 2.266 56 E HA 0.186 4.535 4.350 -0.001 0.000 0.268 56 E C -1.169 175.499 176.600 0.114 0.000 0.879 56 E CA -0.796 55.619 56.400 0.025 0.000 0.762 56 E CB 1.489 31.182 29.700 -0.013 0.000 1.199 56 E HN 0.843 nan 8.360 nan 0.000 0.422 57 D N 1.607 122.072 120.400 0.109 0.000 2.697 57 D HA -0.152 4.487 4.640 -0.001 0.000 0.235 57 D C -1.056 175.320 176.300 0.128 0.000 1.167 57 D CA 0.693 54.757 54.000 0.107 0.000 0.656 57 D CB -0.415 40.428 40.800 0.073 0.000 1.025 57 D HN 0.199 nan 8.370 nan 0.000 0.419 58 S N -0.997 114.815 115.700 0.187 0.000 2.616 58 S HA 0.639 5.108 4.470 -0.001 0.000 0.277 58 S C 1.174 175.832 174.600 0.096 0.000 1.234 58 S CA 0.029 58.316 58.200 0.145 0.000 1.028 58 S CB 1.723 65.015 63.200 0.153 0.000 0.988 58 S HN 0.710 nan 8.310 nan 0.000 0.522 59 G N 1.810 110.636 108.800 0.043 0.000 2.660 59 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.321 59 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.321 59 G C -0.199 174.719 174.900 0.030 0.000 1.246 59 G CA 0.328 45.436 45.100 0.014 0.000 1.000 59 G HN 0.876 nan 8.290 nan 0.000 0.550 60 V N 1.338 121.273 119.914 0.034 0.000 2.667 60 V HA 0.634 4.753 4.120 -0.001 0.000 0.308 60 V C 1.436 177.572 176.094 0.069 0.000 1.048 60 V CA 1.033 63.359 62.300 0.044 0.000 0.928 60 V CB 0.873 32.715 31.823 0.031 0.000 1.004 60 V HN 2.682 nan 8.190 nan 0.000 0.444 61 G N 2.994 111.837 108.800 0.072 0.000 2.225 61 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.267 61 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.267 61 G C 0.105 175.058 174.900 0.089 0.000 1.024 61 G CA 0.503 45.655 45.100 0.087 0.000 0.784 61 G HN 1.028 nan 8.290 nan 0.000 0.507 62 D N -2.265 118.187 120.400 0.088 0.000 2.990 62 D HA -0.144 4.495 4.640 -0.001 0.000 0.245 62 D C 0.668 177.045 176.300 0.127 0.000 1.120 62 D CA 1.141 55.198 54.000 0.095 0.000 0.838 62 D CB -1.169 39.675 40.800 0.074 0.000 1.000 62 D HN 0.871 nan 8.370 nan 0.000 0.420 63 V N 1.692 121.715 119.914 0.183 0.000 2.439 63 V HA 0.372 4.492 4.120 -0.001 0.000 0.271 63 V C 1.041 177.376 176.094 0.403 0.000 1.040 63 V CA 0.316 62.803 62.300 0.312 0.000 1.002 63 V CB 1.421 33.450 31.823 0.345 0.000 1.000 63 V HN 0.351 nan 8.190 nan 0.000 0.477 64 T N 3.553 118.262 114.554 0.257 0.000 2.876 64 T HA 0.864 5.214 4.350 -0.001 0.000 0.289 64 T C 0.406 174.858 174.700 -0.413 0.000 1.014 64 T CA 0.141 62.190 62.100 -0.085 0.000 0.986 64 T CB 1.993 70.808 68.868 -0.087 0.000 1.021 64 T HN 1.133 nan 8.240 nan 0.000 0.458 65 G N 1.624 109.779 108.800 -1.075 0.000 2.491 65 G HA2 0.482 4.441 3.960 -0.001 0.000 0.183 65 G HA3 0.482 4.441 3.960 -0.001 0.000 0.183 65 G C -2.052 172.222 174.900 -1.043 0.000 1.221 65 G CA -0.315 44.207 45.100 -0.963 0.000 0.996 65 G HN 1.037 nan 8.290 nan 0.000 0.474 66 F N -2.222 117.366 119.950 -0.604 0.000 2.858 66 F HA 0.820 5.347 4.527 -0.001 0.000 0.319 66 F C -1.811 174.062 175.800 0.122 0.000 1.166 66 F CA -1.323 56.607 58.000 -0.117 0.000 0.899 66 F CB 1.581 40.718 39.000 0.228 0.000 1.332 66 F HN 0.780 nan 8.300 nan 0.000 0.461 67 L N 2.228 123.792 121.223 0.568 0.000 2.372 67 L HA 0.928 5.267 4.340 -0.001 0.000 0.274 67 L C -0.853 176.289 176.870 0.454 0.000 0.988 67 L CA -0.717 54.365 54.840 0.404 0.000 0.833 67 L CB 0.896 43.195 42.059 0.399 0.000 1.236 67 L HN 1.097 nan 8.230 nan 0.000 0.410 68 A N 4.383 127.415 122.820 0.354 0.000 2.354 68 A HA 0.807 5.126 4.320 -0.001 0.000 0.321 68 A C -1.569 176.084 177.584 0.116 0.000 1.125 68 A CA -0.617 51.537 52.037 0.196 0.000 0.799 68 A CB 1.434 20.533 19.000 0.166 0.000 1.293 68 A HN 0.695 nan 8.150 nan 0.000 0.452 69 L N 1.392 122.659 121.223 0.074 0.000 2.298 69 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 69 L C -1.106 175.800 176.870 0.059 0.000 1.013 69 L CA -0.076 54.806 54.840 0.070 0.000 0.824 69 L CB 1.391 43.474 42.059 0.041 0.000 1.221 69 L HN 0.659 nan 8.230 nan 0.000 0.418 70 D N 3.313 123.747 120.400 0.057 0.000 2.464 70 D HA 0.244 4.883 4.640 -0.001 0.000 0.243 70 D C 0.221 176.445 176.300 -0.128 0.000 1.104 70 D CA -0.210 53.793 54.000 0.005 0.000 0.883 70 D CB 0.723 41.566 40.800 0.072 0.000 1.050 70 D HN 0.488 nan 8.370 nan 0.000 0.524 71 N N 1.622 120.297 118.700 -0.042 0.000 2.270 71 N HA -0.091 4.648 4.740 -0.001 0.000 0.181 71 N C 1.262 176.711 175.510 -0.101 0.000 1.016 71 N CA 0.868 53.903 53.050 -0.025 0.000 0.870 71 N CB 0.208 38.744 38.487 0.082 0.000 0.979 71 N HN 0.415 nan 8.380 nan 0.000 0.431 72 T N 1.498 115.999 114.554 -0.087 0.000 2.777 72 T HA -0.002 4.347 4.350 -0.001 0.000 0.266 72 T C 1.345 175.972 174.700 -0.121 0.000 1.040 72 T CA 0.912 62.962 62.100 -0.083 0.000 1.141 72 T CB -0.029 68.795 68.868 -0.073 0.000 0.868 72 T HN 0.260 nan 8.240 nan 0.000 0.444 73 N N 0.730 119.340 118.700 -0.149 0.000 2.299 73 N HA 0.108 4.847 4.740 -0.001 0.000 0.187 73 N C -0.170 175.179 175.510 -0.269 0.000 1.099 73 N CA 0.151 53.109 53.050 -0.153 0.000 0.867 73 N CB 0.191 38.624 38.487 -0.090 0.000 0.974 73 N HN 0.414 nan 8.380 nan 0.000 0.477 74 K N 0.485 120.554 120.400 -0.553 0.000 3.372 74 K HA -0.135 4.184 4.320 -0.001 0.000 0.272 74 K C -1.049 175.091 176.600 -0.766 0.000 1.037 74 K CA 0.436 56.018 56.287 -1.175 0.000 0.777 74 K CB -1.690 30.444 32.500 -0.610 0.000 1.347 74 K HN 0.221 nan 8.250 nan 0.000 0.460 75 L N 0.269 121.186 121.223 -0.512 0.000 2.354 75 L HA 0.656 4.995 4.340 -0.001 0.000 0.264 75 L C -0.012 176.905 176.870 0.079 0.000 1.008 75 L CA -1.221 53.562 54.840 -0.095 0.000 0.819 75 L CB 1.863 43.911 42.059 -0.018 0.000 1.339 75 L HN 0.034 nan 8.230 nan 0.000 0.420 76 I N 2.497 123.136 120.570 0.116 0.000 2.437 76 I HA 0.311 4.481 4.170 -0.001 0.000 0.279 76 I C -0.736 175.424 176.117 0.073 0.000 1.028 76 I CA -0.441 60.935 61.300 0.127 0.000 1.142 76 I CB 1.773 39.858 38.000 0.143 0.000 1.266 76 I HN 0.188 nan 8.210 nan 0.000 0.461 77 V N 6.782 126.696 119.914 0.001 0.000 2.370 77 V HA 0.390 4.509 4.120 -0.001 0.000 0.283 77 V C -0.323 175.746 176.094 -0.041 0.000 1.023 77 V CA -0.691 61.542 62.300 -0.111 0.000 0.857 77 V CB 1.779 33.300 31.823 -0.503 0.000 0.985 77 V HN 0.400 nan 8.190 nan 0.000 0.443 78 L N 4.911 126.115 121.223 -0.032 0.000 2.298 78 L HA 0.764 5.103 4.340 -0.001 0.000 0.284 78 L C -0.110 176.528 176.870 -0.386 0.000 1.013 78 L CA 0.397 55.120 54.840 -0.196 0.000 0.824 78 L CB 1.666 43.539 42.059 -0.311 0.000 1.221 78 L HN 0.663 nan 8.230 nan 0.000 0.418 79 S N 4.971 120.265 115.700 -0.677 0.000 2.561 79 S HA 0.719 5.188 4.470 -0.001 0.000 0.303 79 S C -1.064 173.019 174.600 -0.862 0.000 1.110 79 S CA -0.433 57.339 58.200 -0.713 0.000 1.034 79 S CB 0.366 63.053 63.200 -0.855 0.000 1.010 79 S HN 0.376 nan 8.310 nan 0.000 0.482 80 F N 3.380 123.212 119.950 -0.197 0.000 2.422 80 F HA 0.558 5.085 4.527 -0.001 0.000 0.333 80 F C 0.890 176.545 175.800 -0.242 0.000 1.095 80 F CA -0.879 57.025 58.000 -0.161 0.000 1.038 80 F CB 1.047 40.007 39.000 -0.066 0.000 1.156 80 F HN 0.445 nan 8.300 nan 0.000 0.483 81 R N 1.338 121.754 120.500 -0.139 0.000 2.459 81 R HA 0.523 4.862 4.340 -0.001 0.000 0.281 81 R C 0.337 176.433 176.300 -0.339 0.000 1.050 81 R CA -0.180 55.645 56.100 -0.459 0.000 1.055 81 R CB 0.956 30.981 30.300 -0.459 0.000 1.045 81 R HN 0.878 nan 8.270 nan 0.000 0.495 82 G N 0.920 109.417 108.800 -0.504 0.000 2.494 82 G HA2 0.065 4.024 3.960 -0.001 0.000 0.270 82 G HA3 0.065 4.024 3.960 -0.001 0.000 0.270 82 G C -0.756 174.081 174.900 -0.106 0.000 1.423 82 G CA -0.593 44.435 45.100 -0.120 0.000 1.055 82 G HN 0.601 nan 8.290 nan 0.000 0.536 83 S N -0.404 115.201 115.700 -0.159 0.000 2.537 83 S HA 0.283 4.752 4.470 -0.001 0.000 0.286 83 S C 0.924 175.492 174.600 -0.053 0.000 1.299 83 S CA -0.082 57.862 58.200 -0.426 0.000 1.067 83 S CB 1.443 63.798 63.200 -1.408 0.000 0.864 83 S HN 0.594 nan 8.310 nan 0.000 0.494 84 R N 0.881 121.364 120.500 -0.029 0.000 3.353 84 R HA 0.053 4.392 4.340 -0.001 0.000 0.123 84 R C 0.624 177.070 176.300 0.243 0.000 0.773 84 R CA 0.458 56.686 56.100 0.213 0.000 1.642 84 R CB -0.425 29.991 30.300 0.193 0.000 1.666 84 R HN 0.702 nan 8.270 nan 0.000 0.485 85 S N 0.148 115.940 115.700 0.153 0.000 2.624 85 S HA 0.175 4.644 4.470 -0.001 0.000 0.263 85 S C 1.600 176.373 174.600 0.289 0.000 1.287 85 S CA -0.483 57.830 58.200 0.189 0.000 0.990 85 S CB 0.908 64.179 63.200 0.118 0.000 0.950 85 S HN 0.147 nan 8.310 nan 0.000 0.561 86 I N 1.462 122.178 120.570 0.243 0.000 2.127 86 I HA -0.192 3.978 4.170 -0.001 0.000 0.241 86 I C 2.618 178.871 176.117 0.227 0.000 1.075 86 I CA 1.876 63.322 61.300 0.243 0.000 1.334 86 I CB -0.602 37.492 38.000 0.156 0.000 1.040 86 I HN 0.772 nan 8.210 nan 0.000 0.405 87 E N 0.504 120.797 120.200 0.156 0.000 2.049 87 E HA -0.255 4.095 4.350 -0.001 0.000 0.198 87 E C 1.885 178.559 176.600 0.123 0.000 1.007 87 E CA 1.982 58.458 56.400 0.126 0.000 0.809 87 E CB -0.442 29.315 29.700 0.095 0.000 0.749 87 E HN 0.517 nan 8.360 nan 0.000 0.450 88 N N -0.503 118.245 118.700 0.079 0.000 2.011 88 N HA -0.223 4.516 4.740 -0.001 0.000 0.199 88 N C 1.679 177.167 175.510 -0.036 0.000 1.047 88 N CA 1.484 54.517 53.050 -0.029 0.000 0.863 88 N CB -0.361 38.027 38.487 -0.165 0.000 1.056 88 N HN 0.221 nan 8.380 nan 0.000 0.427 89 W N 1.392 122.767 121.300 0.126 0.000 2.325 89 W HA -0.091 4.567 4.660 -0.003 0.000 0.299 89 W C 2.170 178.766 176.519 0.128 0.000 1.215 89 W CA 0.360 57.779 57.345 0.124 0.000 1.244 89 W CB -0.192 29.330 29.460 0.103 0.000 1.140 89 W HN 0.132 nan 8.180 nan 0.000 0.523 90 I N -0.359 120.422 120.570 0.351 0.000 2.333 90 I HA -0.131 4.038 4.170 -0.001 0.000 0.246 90 I C 2.609 178.844 176.117 0.196 0.000 1.106 90 I CA 1.433 62.874 61.300 0.235 0.000 1.411 90 I CB -0.874 37.238 38.000 0.187 0.000 1.082 90 I HN 0.024 nan 8.210 nan 0.000 0.420 91 G N 0.682 109.590 108.800 0.181 0.000 2.462 91 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 91 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 91 G C 1.347 176.415 174.900 0.280 0.000 1.121 91 G CA 0.549 45.759 45.100 0.183 0.000 0.758 91 G HN 0.358 nan 8.290 nan 0.000 0.559 92 N N 0.194 119.083 118.700 0.315 0.000 2.309 92 N HA -0.021 4.718 4.740 -0.001 0.000 0.182 92 N C 1.746 177.525 175.510 0.449 0.000 1.018 92 N CA 0.368 53.652 53.050 0.389 0.000 0.876 92 N CB -0.053 38.632 38.487 0.331 0.000 0.972 92 N HN 0.175 nan 8.380 nan 0.000 0.434 93 L N 0.878 122.299 121.223 0.330 0.000 2.492 93 L HA 0.063 4.403 4.340 -0.001 0.000 0.223 93 L C 0.689 177.539 176.870 -0.034 0.000 1.132 93 L CA 0.426 55.436 54.840 0.283 0.000 0.850 93 L CB -0.819 41.363 42.059 0.205 0.000 0.966 93 L HN 0.120 nan 8.230 nan 0.000 0.454 94 N N 0.303 118.942 118.700 -0.103 0.000 3.124 94 N HA -0.045 4.694 4.740 -0.001 0.000 0.284 94 N C 0.715 175.875 175.510 -0.582 0.000 1.209 94 N CA -0.289 52.553 53.050 -0.346 0.000 1.149 94 N CB 0.104 38.448 38.487 -0.238 0.000 1.434 94 N HN 0.126 nan 8.380 nan 0.000 0.529 95 F N 0.202 120.000 119.950 -0.253 0.000 2.692 95 F HA 0.265 4.791 4.527 -0.002 0.000 0.303 95 F C 0.418 176.219 175.800 0.000 0.000 1.114 95 F CA -1.290 56.590 58.000 -0.199 0.000 1.361 95 F CB -0.555 38.535 39.000 0.148 0.000 1.063 95 F HN 0.058 nan 8.300 nan 0.000 0.550 96 D N 1.831 122.211 120.400 -0.034 0.000 2.372 96 D HA 0.054 4.693 4.640 -0.001 0.000 0.243 96 D C -0.140 176.171 176.300 0.019 0.000 1.121 96 D CA -0.284 53.744 54.000 0.047 0.000 0.898 96 D CB 1.787 42.545 40.800 -0.070 0.000 1.202 96 D HN 0.272 nan 8.370 nan 0.000 0.428 97 L N 1.701 122.939 121.223 0.024 0.000 2.363 97 L HA 0.113 4.452 4.340 -0.001 0.000 0.286 97 L C 0.931 177.758 176.870 -0.071 0.000 1.106 97 L CA -0.292 54.511 54.840 -0.062 0.000 0.859 97 L CB 0.223 42.208 42.059 -0.123 0.000 1.223 97 L HN 0.114 nan 8.230 nan 0.000 0.446 98 K N 3.682 124.036 120.400 -0.076 0.000 2.098 98 K HA 0.235 4.554 4.320 -0.001 0.000 0.261 98 K C 0.058 176.600 176.600 -0.097 0.000 0.987 98 K CA -0.485 55.755 56.287 -0.079 0.000 0.916 98 K CB 1.492 33.949 32.500 -0.071 0.000 1.039 98 K HN 0.557 nan 8.250 nan 0.000 0.455 99 E N 1.839 121.984 120.200 -0.092 0.000 2.331 99 E HA 0.261 4.610 4.350 -0.001 0.000 0.272 99 E C -0.033 176.490 176.600 -0.128 0.000 1.036 99 E CA -0.408 55.925 56.400 -0.110 0.000 0.864 99 E CB 0.413 30.058 29.700 -0.091 0.000 1.035 99 E HN 0.516 nan 8.360 nan 0.000 0.408 100 I N 0.078 120.541 120.570 -0.178 0.000 2.931 100 I HA 0.268 4.437 4.170 -0.001 0.000 0.322 100 I C -0.017 175.969 176.117 -0.220 0.000 1.446 100 I CA -0.841 60.337 61.300 -0.203 0.000 0.825 100 I CB 0.342 38.165 38.000 -0.296 0.000 2.195 100 I HN 0.250 nan 8.210 nan 0.000 0.608 101 N N 2.665 121.269 118.700 -0.160 0.000 2.244 101 N HA -0.183 4.556 4.740 -0.001 0.000 0.183 101 N C 1.298 176.722 175.510 -0.143 0.000 1.016 101 N CA 1.792 54.750 53.050 -0.153 0.000 0.866 101 N CB -0.089 38.333 38.487 -0.109 0.000 0.980 101 N HN 0.674 nan 8.380 nan 0.000 0.430 102 D N 1.142 121.478 120.400 -0.107 0.000 2.172 102 D HA -0.194 4.445 4.640 -0.001 0.000 0.196 102 D C 1.884 178.133 176.300 -0.084 0.000 0.999 102 D CA 0.991 54.947 54.000 -0.073 0.000 0.856 102 D CB -0.487 40.289 40.800 -0.039 0.000 0.934 102 D HN 0.364 nan 8.370 nan 0.000 0.453 103 I N 0.285 120.771 120.570 -0.140 0.000 2.364 103 I HA -0.021 4.148 4.170 -0.001 0.000 0.241 103 I C 0.915 176.793 176.117 -0.398 0.000 1.082 103 I CA 0.646 61.844 61.300 -0.171 0.000 1.401 103 I CB 0.126 38.029 38.000 -0.163 0.000 1.126 103 I HN 0.186 nan 8.210 nan 0.000 0.429 104 C N -1.216 117.800 119.300 -0.472 0.000 2.811 104 C HA 0.518 4.977 4.460 -0.001 0.000 0.352 104 C C 0.168 174.947 174.990 -0.351 0.000 1.098 104 C CA -1.309 57.331 59.018 -0.631 0.000 1.295 104 C CB 0.547 27.503 27.740 -1.307 0.000 1.758 104 C HN 0.260 nan 8.230 nan 0.000 0.488 105 S N 1.609 117.155 115.700 -0.256 0.000 2.544 105 S HA 0.426 4.895 4.470 -0.001 0.000 0.290 105 S C 1.574 176.100 174.600 -0.122 0.000 1.276 105 S CA 1.943 60.054 58.200 -0.149 0.000 1.075 105 S CB -0.305 62.837 63.200 -0.095 0.000 0.849 105 S HN 2.830 nan 8.310 nan 0.000 0.494 106 G N 3.327 112.064 108.800 -0.105 0.000 2.205 106 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.261 106 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.261 106 G C 0.406 175.255 174.900 -0.084 0.000 0.980 106 G CA 0.189 45.243 45.100 -0.078 0.000 0.632 106 G HN 0.956 nan 8.290 nan 0.000 0.533 107 C N -0.110 119.114 119.300 -0.127 0.000 2.382 107 C HA 0.915 5.374 4.460 -0.001 0.000 0.363 107 C C 0.713 175.587 174.990 -0.193 0.000 1.213 107 C CA -0.660 58.285 59.018 -0.122 0.000 2.363 107 C CB 1.265 28.907 27.740 -0.164 0.000 2.397 107 C HN 0.640 nan 8.230 nan 0.000 0.573 108 R N -0.411 119.990 120.500 -0.165 0.000 2.698 108 R HA 0.657 4.996 4.340 -0.001 0.000 0.275 108 R C -0.480 175.731 176.300 -0.149 0.000 1.001 108 R CA 0.086 56.086 56.100 -0.166 0.000 0.896 108 R CB 2.071 32.300 30.300 -0.119 0.000 1.218 108 R HN 1.070 nan 8.270 nan 0.000 0.462 109 G N 0.149 108.874 108.800 -0.126 0.000 2.672 109 G HA2 0.190 4.150 3.960 -0.001 0.000 0.292 109 G HA3 0.190 4.150 3.960 -0.001 0.000 0.292 109 G C -1.447 173.505 174.900 0.087 0.000 1.375 109 G CA -0.519 44.603 45.100 0.036 0.000 0.890 109 G HN 0.621 nan 8.290 nan 0.000 0.476 110 H N 0.795 119.936 119.070 0.119 0.000 3.214 110 H HA -0.085 4.471 4.556 -0.000 0.000 0.291 110 H C 0.977 176.270 175.328 -0.057 0.000 0.926 110 H CA 0.869 56.936 56.048 0.031 0.000 1.409 110 H CB 0.957 30.477 29.762 -0.402 0.000 1.406 110 H HN 0.618 nan 8.280 nan 0.000 0.561 111 D N 3.849 124.095 120.400 -0.257 0.000 2.104 111 D HA -0.120 4.520 4.640 -0.001 0.000 0.194 111 D C 2.185 178.399 176.300 -0.143 0.000 0.994 111 D CA 1.733 55.618 54.000 -0.191 0.000 0.830 111 D CB -0.426 40.245 40.800 -0.214 0.000 0.959 111 D HN 0.843 nan 8.370 nan 0.000 0.452 112 G N -1.120 107.540 108.800 -0.234 0.000 2.408 112 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 112 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 112 G C 1.258 176.338 174.900 0.301 0.000 1.150 112 G CA 0.642 45.778 45.100 0.060 0.000 0.776 112 G HN 0.257 nan 8.290 nan 0.000 0.542 113 F N 0.512 120.722 119.950 0.434 0.000 2.473 113 F HA 0.212 4.739 4.527 0.001 0.000 0.294 113 F C 2.772 178.698 175.800 0.210 0.000 1.103 113 F CA 0.636 58.781 58.000 0.240 0.000 1.442 113 F CB -1.139 37.959 39.000 0.164 0.000 1.097 113 F HN -0.028 nan 8.300 nan 0.000 0.547 114 T N -0.661 114.101 114.554 0.346 0.000 2.777 114 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 114 T C 2.368 177.190 174.700 0.203 0.000 1.040 114 T CA 1.690 63.936 62.100 0.243 0.000 1.141 114 T CB -0.266 68.682 68.868 0.133 0.000 0.868 114 T HN 0.165 nan 8.240 nan 0.000 0.444 115 S N 0.935 116.723 115.700 0.146 0.000 2.343 115 S HA -0.096 4.373 4.470 -0.001 0.000 0.219 115 S C 2.474 177.133 174.600 0.099 0.000 1.033 115 S CA 1.444 59.700 58.200 0.093 0.000 1.014 115 S CB -0.439 62.795 63.200 0.057 0.000 0.915 115 S HN 0.468 nan 8.310 nan 0.000 0.435 116 S N 0.922 116.713 115.700 0.151 0.000 2.359 116 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 116 S C 1.412 176.070 174.600 0.096 0.000 1.039 116 S CA 1.372 59.647 58.200 0.124 0.000 1.042 116 S CB -0.635 62.661 63.200 0.160 0.000 0.915 116 S HN 0.743 nan 8.310 nan 0.000 0.439 117 W N 2.530 123.834 121.300 0.007 0.000 2.315 117 W HA -0.254 4.405 4.660 -0.002 0.000 0.323 117 W C 2.260 178.783 176.519 0.007 0.000 1.233 117 W CA 1.724 59.055 57.345 -0.023 0.000 1.267 117 W CB -0.461 28.986 29.460 -0.022 0.000 1.160 117 W HN 0.180 nan 8.180 nan 0.000 0.474 118 R N 0.746 121.093 120.500 -0.256 0.000 2.133 118 R HA -0.191 4.148 4.340 -0.001 0.000 0.247 118 R C 2.737 178.860 176.300 -0.295 0.000 1.151 118 R CA 2.137 58.063 56.100 -0.290 0.000 0.971 118 R CB -1.081 29.178 30.300 -0.067 0.000 0.866 118 R HN 0.068 nan 8.270 nan 0.000 0.447 119 S N -0.991 114.590 115.700 -0.197 0.000 2.399 119 S HA -0.073 4.396 4.470 -0.001 0.000 0.231 119 S C 1.340 175.810 174.600 -0.218 0.000 1.022 119 S CA 1.278 59.389 58.200 -0.149 0.000 0.983 119 S CB 0.093 63.254 63.200 -0.064 0.000 0.803 119 S HN 0.311 nan 8.310 nan 0.000 0.480 120 V N -1.586 118.115 119.914 -0.355 0.000 3.380 120 V HA 0.614 4.734 4.120 -0.001 0.000 0.307 120 V C 1.679 177.407 176.094 -0.610 0.000 1.434 120 V CA 0.273 62.351 62.300 -0.369 0.000 1.075 120 V CB -0.468 31.220 31.823 -0.226 0.000 0.954 120 V HN 0.297 nan 8.190 nan 0.000 0.444 121 A N 1.624 123.928 122.820 -0.859 0.000 1.842 121 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 121 A C 1.909 179.258 177.584 -0.393 0.000 1.206 121 A CA 2.545 53.998 52.037 -0.972 0.000 0.630 121 A CB -0.930 17.597 19.000 -0.789 0.000 0.839 121 A HN 0.502 nan 8.150 nan 0.000 0.447 122 D N -0.658 119.593 120.400 -0.248 0.000 2.160 122 D HA -0.146 4.493 4.640 -0.001 0.000 0.189 122 D C 2.071 178.297 176.300 -0.124 0.000 1.003 122 D CA 2.162 56.084 54.000 -0.129 0.000 0.846 122 D CB -1.032 39.699 40.800 -0.115 0.000 0.949 122 D HN 0.439 nan 8.370 nan 0.000 0.446 123 T N 0.876 115.331 114.554 -0.165 0.000 2.720 123 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 123 T C 2.170 176.764 174.700 -0.178 0.000 1.037 123 T CA 0.626 62.621 62.100 -0.175 0.000 1.144 123 T CB -0.285 68.465 68.868 -0.197 0.000 0.864 123 T HN 0.120 nan 8.240 nan 0.000 0.444 124 L N 0.240 121.362 121.223 -0.167 0.000 2.156 124 L HA 0.035 4.374 4.340 -0.001 0.000 0.208 124 L C 2.848 179.743 176.870 0.042 0.000 1.095 124 L CA 0.975 55.765 54.840 -0.083 0.000 0.770 124 L CB -0.417 41.616 42.059 -0.042 0.000 0.914 124 L HN 0.162 nan 8.230 nan 0.000 0.439 125 R N -0.338 120.215 120.500 0.089 0.000 2.075 125 R HA -0.172 4.167 4.340 -0.001 0.000 0.232 125 R C 2.389 178.755 176.300 0.110 0.000 1.126 125 R CA 1.137 57.350 56.100 0.189 0.000 0.963 125 R CB 0.001 30.429 30.300 0.212 0.000 0.858 125 R HN 0.289 nan 8.270 nan 0.000 0.435 126 Q N 0.988 120.804 119.800 0.027 0.000 2.014 126 Q HA -0.212 4.127 4.340 -0.001 0.000 0.207 126 Q C 1.974 177.964 176.000 -0.016 0.000 0.993 126 Q CA 1.936 57.735 55.803 -0.006 0.000 0.850 126 Q CB -0.167 28.536 28.738 -0.060 0.000 0.916 126 Q HN 0.312 nan 8.270 nan 0.000 0.417 127 K N -0.445 119.925 120.400 -0.049 0.000 2.097 127 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 127 K C 2.163 178.774 176.600 0.018 0.000 1.049 127 K CA 0.977 57.233 56.287 -0.050 0.000 0.933 127 K CB -0.037 32.384 32.500 -0.132 0.000 0.717 127 K HN -0.014 nan 8.250 nan 0.000 0.442 128 V N 1.639 121.588 119.914 0.058 0.000 2.295 128 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 128 V C 1.905 177.987 176.094 -0.019 0.000 1.049 128 V CA 1.820 64.174 62.300 0.090 0.000 1.024 128 V CB -0.329 31.635 31.823 0.234 0.000 0.648 128 V HN 0.346 nan 8.190 nan 0.000 0.447 129 E N -0.087 120.103 120.200 -0.017 0.000 2.110 129 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 129 E C 1.878 178.445 176.600 -0.054 0.000 0.988 129 E CA 1.394 57.750 56.400 -0.074 0.000 0.804 129 E CB -0.203 29.510 29.700 0.021 0.000 0.745 129 E HN 0.647 nan 8.360 nan 0.000 0.458 130 D N 0.731 121.115 120.400 -0.026 0.000 2.178 130 D HA -0.109 4.530 4.640 -0.001 0.000 0.202 130 D C 1.861 178.148 176.300 -0.021 0.000 0.974 130 D CA 1.074 55.059 54.000 -0.026 0.000 0.841 130 D CB -0.212 40.575 40.800 -0.022 0.000 0.953 130 D HN 0.154 nan 8.370 nan 0.000 0.478 131 A N 0.901 123.726 122.820 0.010 0.000 1.873 131 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 131 A C 2.543 180.146 177.584 0.032 0.000 1.186 131 A CA 0.976 53.057 52.037 0.074 0.000 0.616 131 A CB -0.825 18.235 19.000 0.101 0.000 0.823 131 A HN 0.120 nan 8.150 nan 0.000 0.442 132 V N 1.316 121.195 119.914 -0.058 0.000 2.282 132 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 132 V C 2.852 178.894 176.094 -0.087 0.000 1.057 132 V CA 2.468 64.693 62.300 -0.125 0.000 1.032 132 V CB -0.863 30.741 31.823 -0.365 0.000 0.645 132 V HN 0.762 nan 8.190 nan 0.000 0.447 133 R N 0.527 120.977 120.500 -0.084 0.000 2.080 133 R HA -0.239 4.100 4.340 -0.001 0.000 0.236 133 R C 2.140 178.368 176.300 -0.119 0.000 1.137 133 R CA 2.502 58.557 56.100 -0.075 0.000 0.943 133 R CB -0.651 29.613 30.300 -0.059 0.000 0.846 133 R HN 0.638 nan 8.270 nan 0.000 0.431 134 E N -0.476 119.622 120.200 -0.170 0.000 2.150 134 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 134 E C -0.057 176.170 176.600 -0.621 0.000 0.985 134 E CA 0.797 56.980 56.400 -0.362 0.000 0.814 134 E CB 0.163 29.625 29.700 -0.397 0.000 0.752 134 E HN 0.500 nan 8.360 nan 0.000 0.466 135 H N -0.810 118.128 119.070 -0.221 0.000 2.380 135 H HA 0.143 4.698 4.556 -0.001 0.000 0.231 135 H C -2.028 173.182 175.328 -0.196 0.000 1.415 135 H CA -1.494 54.341 56.048 -0.355 0.000 1.433 135 H CB 1.076 30.321 29.762 -0.861 0.000 1.544 135 H HN 0.202 nan 8.280 nan 0.000 0.503 136 P HA -0.145 nan 4.420 nan 0.000 0.222 136 P C 0.944 178.297 177.300 0.089 0.000 1.147 136 P CA 1.063 64.178 63.100 0.026 0.000 0.790 136 P CB 0.358 32.063 31.700 0.009 0.000 0.780 137 D N -2.314 118.164 120.400 0.129 0.000 2.349 137 D HA -0.097 4.543 4.640 -0.001 0.000 0.224 137 D C 0.166 176.670 176.300 0.339 0.000 1.029 137 D CA 0.049 54.169 54.000 0.200 0.000 0.879 137 D CB -0.623 40.297 40.800 0.201 0.000 0.906 137 D HN 0.110 nan 8.370 nan 0.000 0.528 138 Y N 1.336 121.679 120.300 0.072 0.000 2.310 138 Y HA 0.329 4.878 4.550 -0.002 0.000 0.326 138 Y C 1.034 176.962 175.900 0.046 0.000 1.151 138 Y CA -1.825 56.304 58.100 0.048 0.000 1.195 138 Y CB 0.734 39.208 38.460 0.023 0.000 1.210 138 Y HN -0.212 nan 8.280 nan 0.000 0.483 139 R N 2.517 123.107 120.500 0.151 0.000 2.267 139 R HA 0.373 4.712 4.340 -0.001 0.000 0.319 139 R C -1.304 175.049 176.300 0.087 0.000 1.067 139 R CA -0.308 55.854 56.100 0.102 0.000 0.936 139 R CB 0.260 30.602 30.300 0.072 0.000 1.006 139 R HN 0.483 nan 8.270 nan 0.000 0.452 140 V N 5.892 125.857 119.914 0.085 0.000 2.488 140 V HA 0.198 4.317 4.120 -0.001 0.000 0.277 140 V C 0.010 176.092 176.094 -0.021 0.000 1.046 140 V CA -0.278 62.063 62.300 0.068 0.000 0.986 140 V CB 1.339 33.230 31.823 0.114 0.000 0.989 140 V HN 0.463 nan 8.190 nan 0.000 0.475 141 V N 5.582 125.487 119.914 -0.014 0.000 2.638 141 V HA 0.568 4.688 4.120 -0.001 0.000 0.306 141 V C -0.871 175.326 176.094 0.171 0.000 1.052 141 V CA -0.603 61.646 62.300 -0.084 0.000 0.885 141 V CB 1.900 33.494 31.823 -0.382 0.000 0.999 141 V HN 0.605 nan 8.190 nan 0.000 0.424 142 F N 1.891 121.824 119.950 -0.030 0.000 2.495 142 F HA 0.873 5.399 4.527 -0.001 0.000 0.327 142 F C 0.435 176.274 175.800 0.064 0.000 1.103 142 F CA -0.998 57.011 58.000 0.015 0.000 0.949 142 F CB 2.034 41.080 39.000 0.075 0.000 1.142 142 F HN 0.517 nan 8.300 nan 0.000 0.457 143 T N 0.199 114.917 114.554 0.273 0.000 2.762 143 T HA 0.838 5.188 4.350 -0.001 0.000 0.301 143 T C -0.921 173.933 174.700 0.256 0.000 1.299 143 T CA -0.282 61.980 62.100 0.270 0.000 1.005 143 T CB 1.967 70.974 68.868 0.231 0.000 1.377 143 T HN 1.114 nan 8.240 nan 0.000 0.504 144 G N 0.707 109.679 108.800 0.287 0.000 2.340 144 G HA2 0.372 4.331 3.960 -0.001 0.000 0.298 144 G HA3 0.372 4.331 3.960 -0.001 0.000 0.298 144 G C -1.977 173.098 174.900 0.291 0.000 1.498 144 G CA -0.731 44.507 45.100 0.230 0.000 0.847 144 G HN 0.950 nan 8.290 nan 0.000 0.594 145 H N 0.632 119.777 119.070 0.125 0.000 2.479 145 H HA 0.650 5.206 4.556 -0.001 0.000 0.335 145 H C 1.082 176.465 175.328 0.092 0.000 1.142 145 H CA 0.608 56.715 56.048 0.097 0.000 1.234 145 H CB 1.806 31.633 29.762 0.108 0.000 1.503 145 H HN 1.056 nan 8.280 nan 0.000 0.510 146 S N 1.783 117.249 115.700 -0.391 0.000 4.139 146 S HA -0.355 4.114 4.470 -0.001 0.000 0.603 146 S C 1.521 176.002 174.600 -0.198 0.000 1.897 146 S CA 1.796 59.861 58.200 -0.224 0.000 4.241 146 S CB -1.377 61.686 63.200 -0.228 0.000 0.221 146 S HN 0.717 nan 8.310 nan 0.000 0.488 147 L N 2.525 123.608 121.223 -0.234 0.000 2.217 147 L HA 0.319 4.658 4.340 -0.001 0.000 0.211 147 L C 2.254 178.923 176.870 -0.335 0.000 1.107 147 L CA 2.704 57.317 54.840 -0.379 0.000 0.783 147 L CB -1.176 40.697 42.059 -0.310 0.000 0.919 147 L HN 0.620 nan 8.230 nan 0.000 0.442 148 G N -0.695 108.007 108.800 -0.162 0.000 2.443 148 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.219 148 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.219 148 G C 1.414 176.311 174.900 -0.005 0.000 1.131 148 G CA 0.446 45.532 45.100 -0.023 0.000 0.775 148 G HN 0.587 nan 8.290 nan 0.000 0.547 149 G N 0.560 109.324 108.800 -0.059 0.000 2.494 149 G HA2 0.227 4.186 3.960 -0.001 0.000 0.216 149 G HA3 0.227 4.186 3.960 -0.001 0.000 0.216 149 G C 1.887 176.707 174.900 -0.133 0.000 1.140 149 G CA 1.232 46.316 45.100 -0.028 0.000 0.801 149 G HN 0.528 nan 8.290 nan 0.000 0.536 150 A N 0.819 123.463 122.820 -0.293 0.000 1.872 150 A HA 0.179 4.498 4.320 -0.001 0.000 0.214 150 A C 2.372 179.745 177.584 -0.353 0.000 1.187 150 A CA 0.905 52.698 52.037 -0.406 0.000 0.614 150 A CB -0.431 17.990 19.000 -0.964 0.000 0.826 150 A HN 0.306 nan 8.150 nan 0.000 0.442 151 L N -0.487 120.470 121.223 -0.444 0.000 1.990 151 L HA -0.289 4.050 4.340 -0.001 0.000 0.213 151 L C 3.149 179.673 176.870 -0.575 0.000 1.072 151 L CA 1.415 55.899 54.840 -0.593 0.000 0.755 151 L CB -0.722 40.778 42.059 -0.933 0.000 0.889 151 L HN 0.451 nan 8.230 nan 0.000 0.432 152 A N -0.472 122.191 122.820 -0.260 0.000 1.927 152 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 152 A C 2.331 179.906 177.584 -0.015 0.000 1.185 152 A CA 2.684 54.759 52.037 0.064 0.000 0.639 152 A CB -1.035 18.109 19.000 0.240 0.000 0.820 152 A HN 0.483 nan 8.150 nan 0.000 0.451 153 T N -0.818 113.688 114.554 -0.080 0.000 2.857 153 T HA -0.041 4.308 4.350 -0.001 0.000 0.266 153 T C 1.851 176.518 174.700 -0.054 0.000 1.048 153 T CA 1.305 63.362 62.100 -0.072 0.000 1.139 153 T CB -0.308 68.504 68.868 -0.093 0.000 0.874 153 T HN 0.161 nan 8.240 nan 0.000 0.455 154 V N 1.684 121.563 119.914 -0.058 0.000 2.358 154 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 154 V C 2.870 178.762 176.094 -0.338 0.000 1.047 154 V CA 1.653 63.958 62.300 0.008 0.000 1.035 154 V CB -1.071 30.811 31.823 0.099 0.000 0.658 154 V HN 0.517 nan 8.190 nan 0.000 0.452 155 A N 0.411 122.808 122.820 -0.705 0.000 1.929 155 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 155 A C 2.411 179.846 177.584 -0.248 0.000 1.176 155 A CA 1.646 52.884 52.037 -1.332 0.000 0.628 155 A CB -1.140 16.624 19.000 -2.059 0.000 0.816 155 A HN 0.501 nan 8.150 nan 0.000 0.444 156 G N -0.138 108.684 108.800 0.038 0.000 2.446 156 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.217 156 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.217 156 G C 1.762 176.656 174.900 -0.010 0.000 1.168 156 G CA 1.577 46.669 45.100 -0.013 0.000 0.771 156 G HN 0.809 nan 8.290 nan 0.000 0.551 157 A N 0.538 123.388 122.820 0.050 0.000 1.933 157 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 157 A C 2.116 179.841 177.584 0.234 0.000 1.175 157 A CA 2.248 54.409 52.037 0.206 0.000 0.628 157 A CB -0.473 18.793 19.000 0.444 0.000 0.814 157 A HN 0.352 nan 8.150 nan 0.000 0.444 158 D N -0.037 120.460 120.400 0.162 0.000 2.097 158 D HA -0.058 4.582 4.640 -0.001 0.000 0.197 158 D C 1.627 178.050 176.300 0.205 0.000 0.984 158 D CA 1.080 55.203 54.000 0.206 0.000 0.826 158 D CB -0.148 40.842 40.800 0.316 0.000 0.973 158 D HN 0.414 nan 8.370 nan 0.000 0.460 159 L N -0.165 121.179 121.223 0.202 0.000 2.592 159 L HA 0.226 4.566 4.340 -0.001 0.000 0.227 159 L C 0.728 177.604 176.870 0.011 0.000 1.127 159 L CA -0.194 54.768 54.840 0.204 0.000 0.884 159 L CB 0.070 42.370 42.059 0.401 0.000 1.065 159 L HN -0.193 nan 8.230 nan 0.000 0.457 160 R N 0.105 120.585 120.500 -0.034 0.000 2.679 160 R HA 0.393 4.732 4.340 -0.001 0.000 0.269 160 R C 1.199 177.429 176.300 -0.117 0.000 1.076 160 R CA 0.800 56.809 56.100 -0.153 0.000 1.160 160 R CB 0.324 30.540 30.300 -0.140 0.000 1.054 160 R HN 0.177 nan 8.270 nan 0.000 0.507 161 G N 0.812 109.500 108.800 -0.187 0.000 2.157 161 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.248 161 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.248 161 G C 0.002 174.842 174.900 -0.101 0.000 0.979 161 G CA 0.365 45.403 45.100 -0.104 0.000 0.650 161 G HN 0.778 nan 8.290 nan 0.000 0.529 162 N N 0.202 118.782 118.700 -0.201 0.000 2.235 162 N HA 0.427 5.167 4.740 -0.001 0.000 0.209 162 N C 1.514 176.975 175.510 -0.082 0.000 1.122 162 N CA 0.398 53.386 53.050 -0.102 0.000 0.845 162 N CB 0.592 39.075 38.487 -0.006 0.000 1.004 162 N HN 1.183 nan 8.380 nan 0.000 0.499 163 G N 0.685 109.387 108.800 -0.164 0.000 2.184 163 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.206 163 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.206 163 G C -0.426 174.528 174.900 0.090 0.000 0.995 163 G CA 0.040 45.140 45.100 0.000 0.000 0.651 163 G HN 0.463 nan 8.290 nan 0.000 0.511 164 Y N -0.852 119.460 120.300 0.019 0.000 2.609 164 Y HA 0.771 5.320 4.550 -0.002 0.000 0.336 164 Y C -0.844 175.047 175.900 -0.015 0.000 1.129 164 Y CA -2.034 56.074 58.100 0.013 0.000 1.040 164 Y CB 0.521 38.999 38.460 0.030 0.000 1.310 164 Y HN -0.060 nan 8.280 nan 0.000 0.460 165 D N 1.784 122.240 120.400 0.094 0.000 2.312 165 D HA 0.521 5.160 4.640 -0.001 0.000 0.248 165 D C -0.652 175.636 176.300 -0.019 0.000 1.086 165 D CA 0.071 54.053 54.000 -0.030 0.000 0.948 165 D CB 1.626 42.417 40.800 -0.016 0.000 1.162 165 D HN 0.623 nan 8.370 nan 0.000 0.446 166 I N 1.737 122.213 120.570 -0.156 0.000 2.468 166 I HA 0.130 4.300 4.170 -0.001 0.000 0.285 166 I C -0.558 175.394 176.117 -0.275 0.000 1.039 166 I CA -0.772 60.359 61.300 -0.282 0.000 1.074 166 I CB 1.819 39.510 38.000 -0.514 0.000 1.228 166 I HN 0.010 nan 8.210 nan 0.000 0.436 167 D N 5.149 125.431 120.400 -0.197 0.000 2.253 167 D HA 0.526 5.165 4.640 -0.001 0.000 0.249 167 D C -0.586 175.616 176.300 -0.164 0.000 1.049 167 D CA -0.085 53.826 54.000 -0.148 0.000 0.929 167 D CB 2.694 43.510 40.800 0.027 0.000 1.176 167 D HN 0.030 nan 8.370 nan 0.000 0.437 168 V N 2.137 121.919 119.914 -0.219 0.000 2.735 168 V HA 0.472 4.592 4.120 -0.001 0.000 0.310 168 V C -0.862 175.159 176.094 -0.123 0.000 1.061 168 V CA -0.744 61.504 62.300 -0.087 0.000 0.913 168 V CB 1.634 33.400 31.823 -0.096 0.000 1.005 168 V HN 0.347 nan 8.190 nan 0.000 0.428 169 F N 2.414 122.369 119.950 0.009 0.000 2.553 169 F HA 0.605 5.131 4.527 -0.002 0.000 0.335 169 F C 0.357 176.102 175.800 -0.092 0.000 1.148 169 F CA -0.383 57.610 58.000 -0.012 0.000 0.963 169 F CB 2.215 41.289 39.000 0.124 0.000 1.217 169 F HN 0.483 nan 8.300 nan 0.000 0.441 170 S N 1.922 117.538 115.700 -0.139 0.000 2.532 170 S HA 0.771 5.241 4.470 -0.001 0.000 0.301 170 S C -1.534 172.818 174.600 -0.413 0.000 1.083 170 S CA -0.781 57.349 58.200 -0.116 0.000 1.025 170 S CB 1.544 64.700 63.200 -0.073 0.000 1.056 170 S HN 0.393 nan 8.310 nan 0.000 0.494 171 Y N 0.311 120.557 120.300 -0.089 0.000 2.326 171 Y HA 0.594 5.143 4.550 -0.002 0.000 0.329 171 Y C 1.055 176.697 175.900 -0.430 0.000 0.973 171 Y CA -0.263 57.608 58.100 -0.382 0.000 1.162 171 Y CB 1.603 39.718 38.460 -0.576 0.000 1.147 171 Y HN 1.226 nan 8.280 nan 0.000 0.456 172 G N 1.878 110.572 108.800 -0.176 0.000 2.273 172 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.280 172 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.280 172 G C 0.099 175.108 174.900 0.182 0.000 1.047 172 G CA 0.156 45.414 45.100 0.264 0.000 0.869 172 G HN 0.970 nan 8.290 nan 0.000 0.502 173 A N 0.508 123.366 122.820 0.063 0.000 2.327 173 A HA 0.830 5.149 4.320 -0.001 0.000 0.283 173 A C -1.050 176.582 177.584 0.081 0.000 1.127 173 A CA -1.192 50.854 52.037 0.015 0.000 0.810 173 A CB 0.922 19.895 19.000 -0.045 0.000 1.066 173 A HN 0.260 nan 8.150 nan 0.000 0.492 174 P HA 0.115 nan 4.420 nan 0.000 0.271 174 P C -0.376 176.991 177.300 0.112 0.000 1.233 174 P CA -0.126 63.000 63.100 0.044 0.000 0.789 174 P CB 0.474 32.173 31.700 -0.000 0.000 0.951 175 R N 0.232 120.722 120.500 -0.016 0.000 2.641 175 R HA 0.227 4.566 4.340 -0.001 0.000 0.269 175 R C 0.878 177.338 176.300 0.267 0.000 1.074 175 R CA -0.405 55.626 56.100 -0.115 0.000 1.133 175 R CB 0.319 30.447 30.300 -0.287 0.000 1.029 175 R HN 0.260 nan 8.270 nan 0.000 0.488 176 V N 0.741 120.846 119.914 0.317 0.000 3.604 176 V HA 0.267 4.386 4.120 -0.001 0.000 0.277 176 V C 0.564 176.991 176.094 0.555 0.000 1.399 176 V CA 1.295 63.899 62.300 0.508 0.000 1.034 176 V CB 1.010 33.005 31.823 0.287 0.000 0.824 176 V HN 1.039 nan 8.190 nan 0.000 0.439 177 G N 0.356 109.367 108.800 0.352 0.000 2.635 177 G HA2 0.227 4.186 3.960 -0.001 0.000 0.194 177 G HA3 0.227 4.186 3.960 -0.001 0.000 0.194 177 G C -1.144 173.685 174.900 -0.118 0.000 1.198 177 G CA 0.078 45.252 45.100 0.124 0.000 0.972 177 G HN 0.292 nan 8.290 nan 0.000 0.520 178 N N -0.483 118.212 118.700 -0.009 0.000 2.643 178 N HA 0.332 5.071 4.740 -0.001 0.000 0.305 178 N C 1.157 176.697 175.510 0.050 0.000 1.283 178 N CA -0.450 52.573 53.050 -0.046 0.000 0.946 178 N CB 1.075 39.523 38.487 -0.066 0.000 1.149 178 N HN 0.653 nan 8.380 nan 0.000 0.600 179 R N -0.759 119.761 120.500 0.034 0.000 2.092 179 R HA 0.030 4.370 4.340 -0.001 0.000 0.231 179 R C 1.697 178.042 176.300 0.076 0.000 1.119 179 R CA 1.623 57.752 56.100 0.048 0.000 0.970 179 R CB -0.771 29.549 30.300 0.033 0.000 0.864 179 R HN 0.650 nan 8.270 nan 0.000 0.440 180 A N 0.169 123.037 122.820 0.080 0.000 1.930 180 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 180 A C 1.972 179.682 177.584 0.209 0.000 1.175 180 A CA 1.112 53.212 52.037 0.104 0.000 0.627 180 A CB -0.722 18.311 19.000 0.055 0.000 0.815 180 A HN 0.518 nan 8.150 nan 0.000 0.443 181 F N 0.935 120.903 119.950 0.030 0.000 2.206 181 F HA 0.117 4.643 4.527 -0.002 0.000 0.298 181 F C 2.452 178.330 175.800 0.130 0.000 1.090 181 F CA 0.411 58.461 58.000 0.083 0.000 1.323 181 F CB -0.754 38.270 39.000 0.041 0.000 1.028 181 F HN 0.244 nan 8.300 nan 0.000 0.492 182 A N -0.183 122.690 122.820 0.089 0.000 1.933 182 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 182 A C 2.177 179.768 177.584 0.012 0.000 1.175 182 A CA 1.832 53.860 52.037 -0.015 0.000 0.628 182 A CB -0.861 18.149 19.000 0.018 0.000 0.814 182 A HN 0.465 nan 8.150 nan 0.000 0.444 183 E N -1.299 118.946 120.200 0.075 0.000 2.047 183 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 183 E C 1.672 178.338 176.600 0.111 0.000 0.987 183 E CA 1.233 57.680 56.400 0.078 0.000 0.799 183 E CB -0.295 29.465 29.700 0.099 0.000 0.752 183 E HN 0.538 nan 8.360 nan 0.000 0.449 184 F N 0.990 120.961 119.950 0.035 0.000 2.065 184 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 184 F C 1.814 177.605 175.800 -0.015 0.000 1.112 184 F CA 1.491 59.520 58.000 0.048 0.000 1.212 184 F CB -0.404 38.697 39.000 0.167 0.000 0.975 184 F HN 0.033 nan 8.300 nan 0.000 0.476 185 L N -0.785 120.413 121.223 -0.042 0.000 2.131 185 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 185 L C 2.210 178.950 176.870 -0.217 0.000 1.092 185 L CA 1.725 56.437 54.840 -0.213 0.000 0.759 185 L CB -1.002 40.901 42.059 -0.260 0.000 0.903 185 L HN 0.156 nan 8.230 nan 0.000 0.435 186 T N -1.017 113.449 114.554 -0.147 0.000 2.904 186 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 186 T C 1.651 176.254 174.700 -0.162 0.000 1.059 186 T CA 1.521 63.538 62.100 -0.139 0.000 1.137 186 T CB 0.028 68.844 68.868 -0.085 0.000 0.879 186 T HN 0.370 nan 8.240 nan 0.000 0.467 187 V N -1.199 118.604 119.914 -0.184 0.000 3.661 187 V HA 0.319 4.438 4.120 -0.001 0.000 0.271 187 V C 0.817 176.757 176.094 -0.257 0.000 1.315 187 V CA -0.445 61.750 62.300 -0.175 0.000 1.072 187 V CB -0.637 31.121 31.823 -0.108 0.000 0.830 187 V HN 0.284 nan 8.190 nan 0.000 0.443 188 Q N 2.720 122.261 119.800 -0.431 0.000 2.310 188 Q HA 0.113 4.452 4.340 -0.001 0.000 0.315 188 Q C 0.529 176.344 176.000 -0.308 0.000 1.081 188 Q CA 0.990 56.478 55.803 -0.525 0.000 0.981 188 Q CB 0.585 28.853 28.738 -0.784 0.000 1.184 188 Q HN 0.819 nan 8.270 nan 0.000 0.389 189 T N 0.210 114.628 114.554 -0.227 0.000 2.881 189 T HA 0.624 4.973 4.350 -0.001 0.000 0.278 189 T C 0.670 175.278 174.700 -0.154 0.000 0.982 189 T CA -0.019 61.986 62.100 -0.158 0.000 0.989 189 T CB 1.519 70.323 68.868 -0.106 0.000 1.058 189 T HN 1.081 nan 8.240 nan 0.000 0.529 190 G N -0.667 108.055 108.800 -0.130 0.000 2.255 190 G HA2 0.421 4.380 3.960 -0.001 0.000 0.239 190 G HA3 0.421 4.380 3.960 -0.001 0.000 0.239 190 G C 0.514 175.322 174.900 -0.153 0.000 1.083 190 G CA -0.095 44.927 45.100 -0.129 0.000 0.826 190 G HN 2.350 nan 8.290 nan 0.000 0.493 191 G N -2.043 106.668 108.800 -0.150 0.000 2.316 191 G HA2 0.551 4.510 3.960 -0.001 0.000 0.468 191 G HA3 0.551 4.510 3.960 -0.001 0.000 0.468 191 G C -0.620 174.142 174.900 -0.230 0.000 1.523 191 G CA 0.173 45.167 45.100 -0.177 0.000 0.972 191 G HN 1.259 nan 8.290 nan 0.000 0.667 192 T N 0.876 115.255 114.554 -0.291 0.000 2.855 192 T HA 0.602 4.951 4.350 -0.001 0.000 0.281 192 T C -0.144 174.197 174.700 -0.597 0.000 1.007 192 T CA -0.441 61.379 62.100 -0.467 0.000 1.009 192 T CB 1.648 70.166 68.868 -0.584 0.000 0.983 192 T HN 1.251 nan 8.240 nan 0.000 0.455 193 L N 3.360 124.259 121.223 -0.540 0.000 2.276 193 L HA 0.535 4.874 4.340 -0.001 0.000 0.286 193 L C -1.611 174.924 176.870 -0.558 0.000 1.061 193 L CA -0.464 54.097 54.840 -0.465 0.000 0.807 193 L CB 0.054 41.938 42.059 -0.290 0.000 1.177 193 L HN 0.568 nan 8.230 nan 0.000 0.429 194 Y N 4.729 124.812 120.300 -0.362 0.000 2.587 194 Y HA 0.456 5.005 4.550 -0.001 0.000 0.328 194 Y C 0.236 175.987 175.900 -0.248 0.000 0.980 194 Y CA -0.449 57.486 58.100 -0.275 0.000 1.272 194 Y CB 0.716 38.843 38.460 -0.555 0.000 1.094 194 Y HN 0.583 nan 8.280 nan 0.000 0.503 195 R N 4.521 125.036 120.500 0.025 0.000 2.391 195 R HA 0.455 4.794 4.340 -0.001 0.000 0.310 195 R C -1.109 175.171 176.300 -0.034 0.000 1.174 195 R CA -0.292 55.764 56.100 -0.072 0.000 1.118 195 R CB -0.227 30.013 30.300 -0.101 0.000 1.134 195 R HN 0.648 nan 8.270 nan 0.000 0.524 196 I N 3.484 123.939 120.570 -0.193 0.000 2.395 196 I HA 0.186 4.355 4.170 -0.001 0.000 0.289 196 I C 0.496 176.717 176.117 0.174 0.000 1.023 196 I CA -0.074 61.187 61.300 -0.065 0.000 1.350 196 I CB 1.756 39.563 38.000 -0.323 0.000 1.409 196 I HN 0.538 nan 8.210 nan 0.000 0.507 197 T N 1.499 116.263 114.554 0.350 0.000 2.908 197 T HA 0.377 4.726 4.350 -0.001 0.000 0.290 197 T C -0.767 174.252 174.700 0.531 0.000 1.034 197 T CA -0.758 61.641 62.100 0.499 0.000 1.010 197 T CB 1.678 70.767 68.868 0.367 0.000 1.068 197 T HN 0.585 nan 8.240 nan 0.000 0.481 198 H N 2.433 121.703 119.070 0.333 0.000 2.638 198 H HA 0.323 4.878 4.556 -0.002 0.000 0.317 198 H C 1.202 176.614 175.328 0.140 0.000 1.006 198 H CA 0.327 56.364 56.048 -0.018 0.000 1.222 198 H CB 0.846 30.311 29.762 -0.494 0.000 1.419 198 H HN 1.213 nan 8.280 nan 0.000 0.489 199 T N 2.946 117.307 114.554 -0.322 0.000 12.544 199 T HA -0.413 3.936 4.350 -0.001 0.000 0.384 199 T C 1.043 175.923 174.700 0.301 0.000 1.479 199 T CA 1.926 63.966 62.100 -0.100 0.000 2.168 199 T CB -1.139 67.478 68.868 -0.419 0.000 2.571 199 T HN 0.765 nan 8.240 nan 0.000 0.480 200 N N 2.101 120.872 118.700 0.118 0.000 2.273 200 N HA 0.233 4.972 4.740 -0.001 0.000 0.231 200 N C -0.345 175.245 175.510 0.134 0.000 1.134 200 N CA 0.313 53.447 53.050 0.139 0.000 0.856 200 N CB -0.206 38.336 38.487 0.092 0.000 1.068 200 N HN 0.818 nan 8.380 nan 0.000 0.510 201 D N 1.204 121.714 120.400 0.182 0.000 2.648 201 D HA -0.125 4.514 4.640 -0.001 0.000 0.229 201 D C 1.219 177.617 176.300 0.164 0.000 1.119 201 D CA 0.082 54.225 54.000 0.239 0.000 0.850 201 D CB 0.624 41.663 40.800 0.398 0.000 1.169 201 D HN 0.252 nan 8.370 nan 0.000 0.489 202 I N 3.827 124.463 120.570 0.110 0.000 2.226 202 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 202 I C 1.945 178.062 176.117 -0.000 0.000 1.100 202 I CA 0.753 62.077 61.300 0.039 0.000 1.374 202 I CB 0.196 38.207 38.000 0.018 0.000 1.057 202 I HN 0.353 nan 8.210 nan 0.000 0.413 203 V N 2.126 122.002 119.914 -0.065 0.000 2.392 203 V HA -0.149 3.970 4.120 -0.001 0.000 0.249 203 V C -0.781 175.315 176.094 0.004 0.000 1.059 203 V CA 1.870 64.101 62.300 -0.116 0.000 1.051 203 V CB -2.040 29.516 31.823 -0.446 0.000 0.658 203 V HN 0.400 nan 8.190 nan 0.000 0.455 204 P HA -0.019 nan 4.420 nan 0.000 0.242 204 P C 1.262 178.686 177.300 0.206 0.000 1.197 204 P CA 0.914 64.132 63.100 0.197 0.000 0.765 204 P CB -0.094 31.723 31.700 0.195 0.000 0.936 205 R N -1.363 119.175 120.500 0.064 0.000 2.334 205 R HA 0.282 4.622 4.340 -0.001 0.000 0.212 205 R C 0.450 176.683 176.300 -0.112 0.000 0.897 205 R CA 0.094 56.190 56.100 -0.007 0.000 1.056 205 R CB 0.149 30.441 30.300 -0.014 0.000 1.046 205 R HN 0.195 nan 8.270 nan 0.000 0.513 206 L N 0.944 122.086 121.223 -0.135 0.000 2.333 206 L HA 0.531 4.870 4.340 -0.001 0.000 0.269 206 L C -2.342 174.352 176.870 -0.294 0.000 1.010 206 L CA -2.744 51.946 54.840 -0.250 0.000 0.818 206 L CB 1.824 43.770 42.059 -0.187 0.000 1.306 206 L HN -0.218 nan 8.230 nan 0.000 0.430 207 P HA 0.098 nan 4.420 nan 0.000 0.270 207 P C -2.547 174.412 177.300 -0.568 0.000 1.227 207 P CA -0.907 61.757 63.100 -0.728 0.000 0.788 207 P CB -0.367 30.696 31.700 -1.061 0.000 0.926 208 P HA 0.151 nan 4.420 nan 0.000 0.274 208 P C 0.703 177.951 177.300 -0.088 0.000 1.256 208 P CA -0.174 62.734 63.100 -0.320 0.000 0.795 208 P CB 0.697 32.189 31.700 -0.346 0.000 1.038 209 R N 0.642 121.134 120.500 -0.013 0.000 2.120 209 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 209 R C 1.716 178.093 176.300 0.128 0.000 1.123 209 R CA 1.253 57.394 56.100 0.068 0.000 0.975 209 R CB -0.763 29.558 30.300 0.035 0.000 0.866 209 R HN 0.539 nan 8.270 nan 0.000 0.446 210 E N 0.117 120.404 120.200 0.146 0.000 2.267 210 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 210 E C 1.357 178.162 176.600 0.342 0.000 0.998 210 E CA 0.807 57.336 56.400 0.216 0.000 0.830 210 E CB -0.293 29.557 29.700 0.250 0.000 0.751 210 E HN 0.270 nan 8.360 nan 0.000 0.491 211 F N 0.003 119.972 119.950 0.032 0.000 2.797 211 F HA 0.300 4.827 4.527 0.001 0.000 0.302 211 F C 1.791 177.708 175.800 0.195 0.000 1.130 211 F CA 0.348 58.402 58.000 0.091 0.000 1.387 211 F CB 0.076 39.092 39.000 0.027 0.000 1.107 211 F HN 0.150 nan 8.300 nan 0.000 0.577 212 G N -1.134 107.840 108.800 0.288 0.000 2.176 212 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.253 212 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.253 212 G C 0.174 175.157 174.900 0.140 0.000 0.979 212 G CA -0.343 44.855 45.100 0.164 0.000 0.641 212 G HN 0.279 nan 8.290 nan 0.000 0.530 213 Y N 1.092 121.439 120.300 0.079 0.000 2.300 213 Y HA 0.655 5.204 4.550 -0.003 0.000 0.328 213 Y C 0.998 176.890 175.900 -0.013 0.000 1.270 213 Y CA 0.420 58.543 58.100 0.039 0.000 1.352 213 Y CB 1.662 40.131 38.460 0.014 0.000 1.286 213 Y HN 0.133 nan 8.280 nan 0.000 0.536 214 S N 0.121 115.878 115.700 0.095 0.000 2.661 214 S HA 0.427 4.897 4.470 -0.001 0.000 0.285 214 S C -1.713 172.869 174.600 -0.031 0.000 1.138 214 S CA -0.798 57.420 58.200 0.030 0.000 0.855 214 S CB 1.128 64.353 63.200 0.040 0.000 1.136 214 S HN 0.501 nan 8.310 nan 0.000 0.484 215 H N 1.231 120.320 119.070 0.031 0.000 2.492 215 H HA 0.470 5.025 4.556 -0.001 0.000 0.345 215 H C 0.200 175.504 175.328 -0.039 0.000 1.136 215 H CA -0.407 55.639 56.048 -0.004 0.000 1.202 215 H CB 1.643 31.394 29.762 -0.018 0.000 1.524 215 H HN 0.727 nan 8.280 nan 0.000 0.506 216 S N 1.909 117.675 115.700 0.109 0.000 2.596 216 S HA 0.189 4.658 4.470 -0.001 0.000 0.260 216 S C 0.519 175.099 174.600 -0.034 0.000 1.336 216 S CA -0.653 57.541 58.200 -0.011 0.000 0.993 216 S CB 1.187 64.334 63.200 -0.088 0.000 0.923 216 S HN 0.478 nan 8.310 nan 0.000 0.567 217 S N 1.868 117.529 115.700 -0.065 0.000 2.500 217 S HA 0.712 5.181 4.470 -0.001 0.000 0.301 217 S C -2.526 172.011 174.600 -0.106 0.000 1.092 217 S CA -1.614 56.536 58.200 -0.083 0.000 1.030 217 S CB 1.347 64.507 63.200 -0.066 0.000 1.031 217 S HN 0.786 nan 8.310 nan 0.000 0.483 218 P HA 0.424 nan 4.420 nan 0.000 0.314 218 P C -1.439 175.756 177.300 -0.176 0.000 1.306 218 P CA -0.553 62.450 63.100 -0.161 0.000 0.782 218 P CB 1.230 32.806 31.700 -0.208 0.000 1.337 219 E N -0.111 119.962 120.200 -0.212 0.000 2.210 219 E HA 0.266 4.615 4.350 -0.001 0.000 0.266 219 E C -1.482 175.020 176.600 -0.163 0.000 0.883 219 E CA -0.701 55.613 56.400 -0.144 0.000 0.761 219 E CB 1.115 30.734 29.700 -0.135 0.000 1.156 219 E HN 0.334 nan 8.360 nan 0.000 0.412 220 Y N 3.480 123.826 120.300 0.078 0.000 2.595 220 Y HA 0.198 4.747 4.550 -0.002 0.000 0.336 220 Y C -0.535 175.497 175.900 0.220 0.000 0.996 220 Y CA -0.703 57.489 58.100 0.153 0.000 1.260 220 Y CB 0.453 38.966 38.460 0.087 0.000 1.108 220 Y HN 0.453 nan 8.280 nan 0.000 0.509 221 W N 6.578 127.954 121.300 0.128 0.000 2.342 221 W HA 0.509 5.168 4.660 -0.001 0.000 0.310 221 W C -0.904 175.683 176.519 0.113 0.000 1.128 221 W CA -1.747 55.654 57.345 0.094 0.000 1.322 221 W CB 0.214 29.696 29.460 0.036 0.000 1.251 221 W HN 0.356 nan 8.180 nan 0.000 0.439 222 I N 7.802 128.353 120.570 -0.032 0.000 2.416 222 I HA 0.033 4.202 4.170 -0.001 0.000 0.288 222 I C 1.048 176.846 176.117 -0.532 0.000 1.051 222 I CA 0.250 61.452 61.300 -0.163 0.000 1.375 222 I CB 0.944 38.897 38.000 -0.078 0.000 1.407 222 I HN 0.449 nan 8.210 nan 0.000 0.516 223 K N 3.262 123.343 120.400 -0.532 0.000 2.360 223 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 223 K C 0.681 177.054 176.600 -0.379 0.000 1.049 223 K CA -0.040 55.816 56.287 -0.718 0.000 1.049 223 K CB 0.345 32.436 32.500 -0.681 0.000 0.881 223 K HN 0.713 nan 8.250 nan 0.000 0.542 224 S N 0.486 116.072 115.700 -0.190 0.000 2.596 224 S HA 0.332 4.801 4.470 -0.001 0.000 0.260 224 S C 0.743 175.341 174.600 -0.003 0.000 1.336 224 S CA -0.650 57.511 58.200 -0.066 0.000 0.993 224 S CB 1.060 64.269 63.200 0.015 0.000 0.923 224 S HN 0.238 nan 8.310 nan 0.000 0.567 225 G N -0.350 108.457 108.800 0.012 0.000 2.642 225 G HA2 0.518 4.477 3.960 -0.001 0.000 0.291 225 G HA3 0.518 4.477 3.960 -0.001 0.000 0.291 225 G C -0.582 174.344 174.900 0.043 0.000 1.345 225 G CA -0.926 44.199 45.100 0.041 0.000 1.043 225 G HN 0.740 nan 8.290 nan 0.000 0.528 226 T N 1.550 116.085 114.554 -0.032 0.000 2.829 226 T HA 0.201 4.550 4.350 -0.001 0.000 0.293 226 T C 1.139 175.324 174.700 -0.859 0.000 0.970 226 T CA 0.520 62.399 62.100 -0.368 0.000 1.168 226 T CB -0.090 68.705 68.868 -0.122 0.000 0.911 226 T HN 0.621 nan 8.240 nan 0.000 0.535 227 L N 1.133 121.062 121.223 -2.156 0.000 4.937 227 L HA -0.160 4.179 4.340 -0.001 0.000 0.422 227 L C -0.016 176.245 176.870 -1.015 0.000 1.059 227 L CA 0.094 53.708 54.840 -2.044 0.000 1.111 227 L CB -2.078 39.419 42.059 -0.935 0.000 2.033 227 L HN 0.433 nan 8.230 nan 0.000 0.708 228 V N 1.002 120.598 119.914 -0.530 0.000 2.347 228 V HA 0.381 4.500 4.120 -0.001 0.000 0.280 228 V C -1.612 174.629 176.094 0.244 0.000 1.021 228 V CA -1.449 60.805 62.300 -0.076 0.000 0.847 228 V CB 1.217 33.014 31.823 -0.044 0.000 0.990 228 V HN -0.093 nan 8.190 nan 0.000 0.444 229 P HA 0.019 nan 4.420 nan 0.000 0.263 229 P C -0.198 177.256 177.300 0.256 0.000 1.175 229 P CA 0.315 63.618 63.100 0.339 0.000 0.761 229 P CB 0.456 32.295 31.700 0.231 0.000 0.794 230 V N 2.731 122.810 119.914 0.275 0.000 2.904 230 V HA 0.511 4.631 4.120 -0.001 0.000 0.305 230 V C 1.079 177.387 176.094 0.357 0.000 1.067 230 V CA -0.067 62.385 62.300 0.254 0.000 1.044 230 V CB 1.175 33.072 31.823 0.123 0.000 1.050 230 V HN 0.821 nan 8.190 nan 0.000 0.475 231 T N -0.429 114.271 114.554 0.244 0.000 2.887 231 T HA 0.435 4.784 4.350 -0.001 0.000 0.292 231 T C 0.880 175.604 174.700 0.041 0.000 1.087 231 T CA -0.622 61.469 62.100 -0.014 0.000 1.009 231 T CB 1.787 70.612 68.868 -0.073 0.000 1.203 231 T HN 0.710 nan 8.240 nan 0.000 0.518 232 R N 1.447 121.783 120.500 -0.273 0.000 2.127 232 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 232 R C 1.331 177.693 176.300 0.103 0.000 1.134 232 R CA 2.083 58.183 56.100 -0.000 0.000 0.975 232 R CB -1.003 29.229 30.300 -0.114 0.000 0.865 232 R HN 0.699 nan 8.270 nan 0.000 0.447 233 N N 0.673 119.396 118.700 0.038 0.000 2.459 233 N HA -0.069 4.670 4.740 -0.001 0.000 0.181 233 N C 0.681 176.229 175.510 0.064 0.000 1.046 233 N CA 0.907 53.988 53.050 0.052 0.000 0.904 233 N CB 0.064 38.562 38.487 0.018 0.000 0.964 233 N HN 0.287 nan 8.380 nan 0.000 0.444 234 D N 0.531 120.980 120.400 0.082 0.000 2.348 234 D HA 0.007 4.646 4.640 -0.001 0.000 0.216 234 D C 0.218 176.551 176.300 0.055 0.000 0.970 234 D CA 0.708 54.734 54.000 0.043 0.000 0.889 234 D CB 0.458 41.290 40.800 0.053 0.000 0.912 234 D HN 0.346 nan 8.370 nan 0.000 0.524 235 I N 1.433 122.103 120.570 0.166 0.000 2.354 235 I HA 0.186 4.356 4.170 -0.001 0.000 0.292 235 I C -0.280 175.986 176.117 0.248 0.000 0.989 235 I CA -0.630 60.812 61.300 0.236 0.000 1.188 235 I CB 2.309 40.562 38.000 0.421 0.000 1.342 235 I HN -0.396 nan 8.210 nan 0.000 0.457 236 V N 6.617 126.674 119.914 0.238 0.000 2.448 236 V HA 0.248 4.367 4.120 -0.001 0.000 0.295 236 V C 0.172 176.387 176.094 0.202 0.000 1.025 236 V CA -0.829 61.603 62.300 0.220 0.000 0.859 236 V CB 1.987 33.947 31.823 0.228 0.000 0.988 236 V HN 0.642 nan 8.190 nan 0.000 0.431 237 K N 6.044 126.505 120.400 0.101 0.000 2.310 237 K HA 0.342 4.661 4.320 -0.001 0.000 0.290 237 K C -0.848 175.700 176.600 -0.086 0.000 1.077 237 K CA -0.452 55.758 56.287 -0.127 0.000 0.922 237 K CB 0.380 32.755 32.500 -0.210 0.000 1.057 237 K HN 0.472 nan 8.250 nan 0.000 0.479 238 I N 3.978 124.492 120.570 -0.093 0.000 2.304 238 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 238 I C 0.067 176.117 176.117 -0.112 0.000 1.018 238 I CA -0.529 60.729 61.300 -0.072 0.000 1.260 238 I CB 1.109 39.063 38.000 -0.077 0.000 1.390 238 I HN 0.651 nan 8.210 nan 0.000 0.475 239 E N 3.818 123.967 120.200 -0.084 0.000 2.197 239 E HA 0.657 5.006 4.350 -0.001 0.000 0.281 239 E C -0.044 176.518 176.600 -0.062 0.000 0.995 239 E CA -0.114 56.239 56.400 -0.078 0.000 0.808 239 E CB 1.407 31.072 29.700 -0.058 0.000 1.093 239 E HN 0.858 nan 8.360 nan 0.000 0.394 240 G N 2.899 111.663 108.800 -0.059 0.000 2.697 240 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.684 240 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.684 240 G C -0.694 174.184 174.900 -0.036 0.000 1.274 240 G CA -0.978 44.097 45.100 -0.042 0.000 0.806 240 G HN 0.519 nan 8.290 nan 0.000 0.644 241 I N 2.223 122.782 120.570 -0.019 0.000 2.517 241 I HA 0.151 4.320 4.170 -0.001 0.000 0.285 241 I C 0.599 176.722 176.117 0.009 0.000 1.106 241 I CA 0.419 61.721 61.300 0.003 0.000 1.402 241 I CB 0.575 38.580 38.000 0.007 0.000 1.399 241 I HN 0.652 nan 8.210 nan 0.000 0.535 242 D N 3.446 123.865 120.400 0.031 0.000 3.012 242 D HA -0.178 4.461 4.640 -0.001 0.000 0.222 242 D C 0.460 176.755 176.300 -0.009 0.000 1.167 242 D CA 1.030 55.046 54.000 0.026 0.000 0.854 242 D CB -1.190 39.624 40.800 0.024 0.000 1.107 242 D HN 0.699 nan 8.370 nan 0.000 0.421 243 A N 0.279 123.079 122.820 -0.033 0.000 2.547 243 A HA 0.309 4.628 4.320 -0.001 0.000 0.233 243 A C 1.535 179.067 177.584 -0.086 0.000 1.067 243 A CA 1.126 53.125 52.037 -0.064 0.000 0.763 243 A CB 0.265 19.213 19.000 -0.087 0.000 1.007 243 A HN 0.400 nan 8.150 nan 0.000 0.506 244 T N -0.822 113.674 114.554 -0.096 0.000 3.176 244 T HA 0.365 4.714 4.350 -0.001 0.000 0.263 244 T C 0.962 175.550 174.700 -0.187 0.000 1.021 244 T CA 0.480 62.505 62.100 -0.125 0.000 0.905 244 T CB 0.185 69.004 68.868 -0.082 0.000 1.057 244 T HN 0.948 nan 8.240 nan 0.000 0.558 245 G N -0.112 108.551 108.800 -0.228 0.000 3.126 245 G HA2 0.562 4.521 3.960 -0.001 0.000 0.224 245 G HA3 0.562 4.521 3.960 -0.001 0.000 0.224 245 G C 0.621 175.154 174.900 -0.613 0.000 1.142 245 G CA 0.015 44.946 45.100 -0.282 0.000 0.759 245 G HN 0.642 nan 8.290 nan 0.000 0.550 246 G N 0.123 108.413 108.800 -0.850 0.000 3.414 246 G HA2 0.105 4.064 3.960 -0.001 0.000 0.189 246 G HA3 0.105 4.064 3.960 -0.001 0.000 0.189 246 G C 0.940 174.852 174.900 -1.646 0.000 1.329 246 G CA 0.295 44.410 45.100 -1.641 0.000 0.851 246 G HN 0.084 nan 8.290 nan 0.000 0.671 247 N N 0.468 118.573 118.700 -0.992 0.000 2.300 247 N HA -0.097 4.642 4.740 -0.001 0.000 0.179 247 N C 0.502 175.887 175.510 -0.208 0.000 1.016 247 N CA 0.304 53.129 53.050 -0.374 0.000 0.876 247 N CB -0.142 38.322 38.487 -0.039 0.000 0.979 247 N HN 0.265 nan 8.380 nan 0.000 0.432 248 N N 1.959 120.541 118.700 -0.196 0.000 2.670 248 N HA -0.004 4.735 4.740 -0.001 0.000 0.296 248 N C -1.133 174.306 175.510 -0.119 0.000 1.216 248 N CA 0.403 53.397 53.050 -0.093 0.000 1.123 248 N CB -0.272 38.192 38.487 -0.039 0.000 1.459 248 N HN 0.323 nan 8.380 nan 0.000 0.509 249 Q N 0.970 120.709 119.800 -0.100 0.000 2.433 249 Q HA 0.433 4.772 4.340 -0.001 0.000 0.279 249 Q C -2.159 173.815 176.000 -0.043 0.000 1.105 249 Q CA -1.972 53.782 55.803 -0.083 0.000 0.815 249 Q CB 2.155 30.835 28.738 -0.095 0.000 1.403 249 Q HN 0.347 nan 8.270 nan 0.000 0.435 250 P HA 0.036 nan 4.420 nan 0.000 0.226 250 P C -1.307 175.987 177.300 -0.010 0.000 1.758 250 P CA 0.101 63.190 63.100 -0.019 0.000 0.896 250 P CB -0.329 31.362 31.700 -0.015 0.000 1.784 251 N N -0.346 118.351 118.700 -0.005 0.000 2.619 251 N HA 0.285 5.024 4.740 -0.001 0.000 0.294 251 N C 0.014 175.528 175.510 0.007 0.000 1.279 251 N CA -1.372 51.681 53.050 0.005 0.000 0.867 251 N CB 0.442 38.939 38.487 0.016 0.000 1.329 251 N HN -0.173 nan 8.380 nan 0.000 0.557 252 I N 0.740 121.317 120.570 0.011 0.000 2.752 252 I HA 0.082 4.251 4.170 -0.001 0.000 0.287 252 I C -1.838 174.291 176.117 0.020 0.000 1.188 252 I CA -0.815 60.492 61.300 0.012 0.000 1.427 252 I CB 0.259 38.266 38.000 0.013 0.000 1.365 252 I HN 0.489 nan 8.210 nan 0.000 0.585 253 P HA 0.393 nan 4.420 nan 0.000 0.287 253 P C -1.502 175.825 177.300 0.044 0.000 1.296 253 P CA -0.476 62.644 63.100 0.034 0.000 0.811 253 P CB 1.116 32.829 31.700 0.022 0.000 1.211 254 D N -1.684 118.756 120.400 0.067 0.000 2.819 254 D HA 0.370 5.009 4.640 -0.001 0.000 0.232 254 D C 0.676 177.040 176.300 0.107 0.000 1.160 254 D CA -0.526 53.520 54.000 0.077 0.000 0.858 254 D CB 1.262 42.110 40.800 0.080 0.000 1.610 254 D HN 0.081 nan 8.370 nan 0.000 0.481 255 I N 3.304 123.937 120.570 0.104 0.000 2.296 255 I HA 0.078 4.248 4.170 -0.001 0.000 0.242 255 I C -1.024 175.214 176.117 0.202 0.000 1.087 255 I CA 0.066 61.450 61.300 0.140 0.000 1.393 255 I CB -0.666 37.394 38.000 0.100 0.000 1.093 255 I HN 0.442 nan 8.210 nan 0.000 0.421 256 P HA -0.230 nan 4.420 nan 0.000 0.216 256 P C 1.552 178.991 177.300 0.231 0.000 1.153 256 P CA 1.938 65.138 63.100 0.167 0.000 0.858 256 P CB -0.069 31.689 31.700 0.097 0.000 0.789 257 A N -0.430 122.539 122.820 0.248 0.000 1.929 257 A HA -0.343 3.976 4.320 -0.001 0.000 0.221 257 A C 2.230 180.077 177.584 0.438 0.000 1.211 257 A CA 2.519 54.785 52.037 0.383 0.000 0.657 257 A CB -2.055 17.136 19.000 0.318 0.000 0.827 257 A HN 0.241 nan 8.150 nan 0.000 0.462 258 H N -0.199 119.070 119.070 0.332 0.000 2.457 258 H HA -0.002 4.554 4.556 -0.001 0.000 0.297 258 H C 1.494 177.117 175.328 0.492 0.000 1.092 258 H CA 1.741 58.069 56.048 0.468 0.000 1.309 258 H CB -0.220 29.763 29.762 0.368 0.000 1.382 258 H HN 0.440 nan 8.280 nan 0.000 0.535 259 L N -1.113 120.291 121.223 0.303 0.000 2.591 259 L HA -0.003 4.336 4.340 -0.001 0.000 0.228 259 L C 0.449 177.390 176.870 0.117 0.000 1.133 259 L CA -0.093 54.837 54.840 0.149 0.000 0.880 259 L CB 0.001 42.150 42.059 0.150 0.000 1.033 259 L HN 0.358 nan 8.230 nan 0.000 0.450 260 W N 0.405 121.612 121.300 -0.156 0.000 2.363 260 W HA 0.281 4.940 4.660 -0.002 0.000 0.314 260 W C -1.671 174.430 176.519 -0.698 0.000 0.994 260 W CA -0.587 56.549 57.345 -0.348 0.000 1.449 260 W CB 1.059 30.317 29.460 -0.337 0.000 1.248 260 W HN -0.065 nan 8.180 nan 0.000 0.409 261 Y N 7.384 127.296 120.300 -0.646 0.000 2.863 261 Y HA 0.173 4.722 4.550 -0.002 0.000 0.348 261 Y C 0.215 175.832 175.900 -0.471 0.000 1.028 261 Y CA -0.408 57.413 58.100 -0.465 0.000 1.213 261 Y CB -0.231 38.153 38.460 -0.127 0.000 1.120 261 Y HN 0.434 nan 8.280 nan 0.000 0.598 262 F N -1.069 118.440 119.950 -0.736 0.000 2.504 262 F HA -0.293 4.233 4.527 -0.002 0.000 0.597 262 F C 1.065 176.281 175.800 -0.974 0.000 0.505 262 F CA 1.078 58.722 58.000 -0.593 0.000 1.106 262 F CB -1.445 37.334 39.000 -0.370 0.000 1.874 262 F HN 0.516 nan 8.300 nan 0.000 0.260 263 G N -0.821 107.252 108.800 -1.212 0.000 2.495 263 G HA2 0.543 4.502 3.960 -0.001 0.000 0.294 263 G HA3 0.543 4.502 3.960 -0.001 0.000 0.294 263 G C -1.776 172.534 174.900 -0.985 0.000 1.397 263 G CA -0.975 43.353 45.100 -1.287 0.000 0.790 263 G HN 0.055 nan 8.290 nan 0.000 0.486 264 L N 0.793 121.749 121.223 -0.445 0.000 2.513 264 L HA 0.473 4.812 4.340 -0.001 0.000 0.272 264 L C 0.347 177.074 176.870 -0.239 0.000 1.187 264 L CA -0.069 54.687 54.840 -0.139 0.000 0.895 264 L CB 0.540 42.608 42.059 0.016 0.000 1.147 264 L HN 0.467 nan 8.230 nan 0.000 0.483 265 I N 2.582 122.986 120.570 -0.277 0.000 2.534 265 I HA 0.542 4.711 4.170 -0.001 0.000 0.288 265 I C 0.619 176.417 176.117 -0.531 0.000 1.077 265 I CA 0.181 61.221 61.300 -0.432 0.000 1.051 265 I CB 1.540 39.182 38.000 -0.597 0.000 1.234 265 I HN 0.676 nan 8.210 nan 0.000 0.425 266 G N 3.382 111.769 108.800 -0.689 0.000 2.184 266 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.206 266 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.206 266 G C 0.505 175.095 174.900 -0.517 0.000 0.995 266 G CA 0.328 44.808 45.100 -1.034 0.000 0.651 266 G HN 0.720 nan 8.290 nan 0.000 0.511 267 T N -2.543 111.835 114.554 -0.292 0.000 3.054 267 T HA 0.434 4.783 4.350 -0.001 0.000 0.255 267 T C 1.150 175.816 174.700 -0.056 0.000 1.035 267 T CA 0.449 62.483 62.100 -0.111 0.000 0.941 267 T CB 0.335 69.174 68.868 -0.048 0.000 1.026 267 T HN 0.749 nan 8.240 nan 0.000 0.533 268 c N 3.479 122.050 118.600 -0.048 0.000 2.637 268 c HA 0.527 5.096 4.570 -0.001 0.000 0.418 268 c C 0.661 174.794 174.090 0.070 0.000 1.319 268 c CA -0.929 55.418 56.329 0.029 0.000 1.949 268 c CB -1.152 41.399 42.510 0.068 0.000 2.639 268 c HN 0.392 nan 8.230 nan 0.000 0.594 269 L N 0.000 121.255 121.223 0.054 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 269 L CA 0.000 54.876 54.840 0.060 0.000 0.813 269 L CB 0.000 42.084 42.059 0.042 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502