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 3n99_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.630 174.900 -0.449 0.000 0.946 -1 G CA 0.000 44.878 45.100 -0.370 0.000 0.502 0 H N -0.797 118.278 119.070 0.009 0.000 2.797 0 H HA 0.621 5.177 4.556 0.000 0.000 0.372 0 H C 0.267 175.625 175.328 0.051 0.000 1.168 0 H CA -0.895 55.162 56.048 0.016 0.000 1.163 0 H CB 1.878 31.652 29.762 0.019 0.000 1.778 0 H HN 0.391 nan 8.280 nan 0.000 0.551 1 M N 1.326 121.063 119.600 0.228 0.000 2.252 1 M HA 0.095 4.575 4.480 0.000 0.000 0.333 1 M C 0.379 176.781 176.300 0.170 0.000 1.111 1 M CA 0.514 55.933 55.300 0.199 0.000 1.140 1 M CB 0.480 33.226 32.600 0.244 0.000 1.538 1 M HN 0.361 nan 8.290 nan 0.000 0.448 2 R N 1.580 122.157 120.500 0.127 0.000 2.401 2 R HA 0.182 4.522 4.340 0.000 0.000 0.299 2 R C -0.145 176.198 176.300 0.071 0.000 1.064 2 R CA 0.288 56.438 56.100 0.084 0.000 1.000 2 R CB 0.458 30.786 30.300 0.047 0.000 0.973 2 R HN 0.775 nan 8.270 nan 0.000 0.438 3 T N -0.808 113.776 114.554 0.051 0.000 2.865 3 T HA 0.161 4.511 4.350 0.000 0.000 0.294 3 T C 0.432 175.137 174.700 0.009 0.000 1.119 3 T CA -1.100 61.007 62.100 0.013 0.000 1.007 3 T CB 1.373 70.229 68.868 -0.021 0.000 1.225 3 T HN 0.587 nan 8.240 nan 0.000 0.515 4 N N 0.515 119.207 118.700 -0.013 0.000 2.375 4 N HA -0.009 4.731 4.740 0.000 0.000 0.220 4 N C 1.107 176.626 175.510 0.015 0.000 1.170 4 N CA -0.330 52.721 53.050 0.001 0.000 0.833 4 N CB -0.180 38.301 38.487 -0.010 0.000 1.069 4 N HN 0.929 nan 8.380 nan 0.000 0.479 5 K N 0.040 120.452 120.400 0.020 0.000 2.209 5 K HA -0.128 4.192 4.320 0.000 0.000 0.204 5 K C 0.167 176.874 176.600 0.178 0.000 1.048 5 K CA 1.280 57.601 56.287 0.057 0.000 0.940 5 K CB 0.025 32.548 32.500 0.039 0.000 0.729 5 K HN -0.093 nan 8.250 nan 0.000 0.451 6 D N 1.033 121.513 120.400 0.133 0.000 2.317 6 D HA -0.042 4.598 4.640 0.000 0.000 0.211 6 D C 1.303 177.669 176.300 0.110 0.000 0.966 6 D CA 0.719 54.797 54.000 0.131 0.000 0.876 6 D CB 0.099 40.951 40.800 0.085 0.000 0.927 6 D HN 0.337 nan 8.370 nan 0.000 0.519 7 R N -0.078 120.476 120.500 0.090 0.000 2.317 7 R HA 0.216 4.556 4.340 0.000 0.000 0.208 7 R C 0.410 176.765 176.300 0.090 0.000 0.914 7 R CA -0.102 56.041 56.100 0.072 0.000 1.060 7 R CB 0.368 30.694 30.300 0.044 0.000 1.015 7 R HN 0.105 nan 8.270 nan 0.000 0.498 8 L N 1.133 122.444 121.223 0.148 0.000 2.395 8 L HA 0.217 4.557 4.340 0.000 0.000 0.269 8 L C 0.150 177.153 176.870 0.222 0.000 1.133 8 L CA -0.624 54.321 54.840 0.175 0.000 0.812 8 L CB 1.239 43.408 42.059 0.185 0.000 1.125 8 L HN -0.209 nan 8.230 nan 0.000 0.452 9 V N 3.082 123.101 119.914 0.174 0.000 2.465 9 V HA 0.327 4.447 4.120 0.000 0.000 0.279 9 V C 0.247 176.460 176.094 0.199 0.000 1.045 9 V CA -0.510 61.873 62.300 0.138 0.000 0.938 9 V CB 1.305 33.179 31.823 0.084 0.000 0.986 9 V HN 0.666 nan 8.190 nan 0.000 0.467 10 R N 4.621 125.186 120.500 0.108 0.000 2.343 10 R HA 0.737 5.077 4.340 0.000 0.000 0.320 10 R C -1.323 174.996 176.300 0.032 0.000 0.956 10 R CA -0.460 55.678 56.100 0.063 0.000 0.836 10 R CB 1.227 31.407 30.300 -0.200 0.000 1.151 10 R HN 0.789 nan 8.270 nan 0.000 0.450 11 I N 2.484 123.090 120.570 0.060 0.000 2.802 11 I HA 0.235 4.405 4.170 0.000 0.000 0.298 11 I C -0.584 175.557 176.117 0.040 0.000 1.176 11 I CA -0.650 60.675 61.300 0.041 0.000 1.025 11 I CB 2.491 40.520 38.000 0.048 0.000 1.243 11 I HN 0.785 nan 8.210 nan 0.000 0.424 12 S N 5.920 121.635 115.700 0.025 0.000 2.488 12 S HA 0.431 4.901 4.470 0.000 0.000 0.278 12 S C -0.636 173.982 174.600 0.030 0.000 1.259 12 S CA -0.528 57.687 58.200 0.024 0.000 1.061 12 S CB 0.743 63.951 63.200 0.014 0.000 0.910 12 S HN 0.357 nan 8.310 nan 0.000 0.491 13 V N 4.985 124.921 119.914 0.036 0.000 2.409 13 V HA 0.503 4.623 4.120 0.000 0.000 0.291 13 V C -0.070 176.044 176.094 0.032 0.000 1.020 13 V CA -0.738 61.584 62.300 0.036 0.000 0.848 13 V CB 1.610 33.460 31.823 0.046 0.000 0.990 13 V HN 0.863 nan 8.190 nan 0.000 0.430 14 V N 5.348 125.278 119.914 0.026 0.000 2.630 14 V HA 1.029 5.150 4.120 0.000 0.000 0.305 14 V C 0.376 176.483 176.094 0.022 0.000 1.046 14 V CA 0.644 62.957 62.300 0.022 0.000 0.934 14 V CB 1.566 33.398 31.823 0.016 0.000 1.003 14 V HN 1.002 nan 8.190 nan 0.000 0.451 15 G N 4.663 113.475 108.800 0.020 0.000 2.749 15 G HA2 0.690 4.650 3.960 0.000 0.000 0.300 15 G HA3 0.690 4.650 3.960 0.000 0.000 0.300 15 G C -1.402 173.501 174.900 0.005 0.000 1.352 15 G CA -0.250 44.859 45.100 0.014 0.000 0.789 15 G HN 0.952 nan 8.290 nan 0.000 0.509 16 E N -1.085 119.111 120.200 -0.007 0.000 2.393 16 E HA 0.559 4.909 4.350 0.000 0.000 0.273 16 E C -0.920 175.655 176.600 -0.041 0.000 0.918 16 E CA -1.011 55.378 56.400 -0.019 0.000 0.773 16 E CB 2.271 31.960 29.700 -0.019 0.000 1.275 16 E HN 0.403 nan 8.360 nan 0.000 0.451 17 I N 1.764 122.307 120.570 -0.046 0.000 2.668 17 I HA 0.078 4.248 4.170 0.000 0.000 0.285 17 I C 0.482 176.541 176.117 -0.095 0.000 1.168 17 I CA 0.137 61.394 61.300 -0.071 0.000 1.424 17 I CB 0.436 38.397 38.000 -0.066 0.000 1.377 17 I HN 0.611 nan 8.210 nan 0.000 0.560 18 A N 9.910 132.632 122.820 -0.163 0.000 2.340 18 A HA 0.563 4.884 4.320 0.000 0.000 0.268 18 A C -2.192 175.323 177.584 -0.115 0.000 1.100 18 A CA -1.303 50.625 52.037 -0.182 0.000 0.803 18 A CB -0.033 18.697 19.000 -0.451 0.000 1.043 18 A HN 0.475 nan 8.150 nan 0.000 0.488 19 P HA 0.318 nan 4.420 nan 0.000 0.274 19 P C -0.164 177.127 177.300 -0.015 0.000 1.246 19 P CA -0.103 62.980 63.100 -0.030 0.000 0.795 19 P CB 0.678 32.372 31.700 -0.010 0.000 1.006 20 A N 2.332 125.147 122.820 -0.008 0.000 2.540 20 A HA 0.133 4.453 4.320 0.000 0.000 0.239 20 A C 0.312 177.906 177.584 0.018 0.000 1.061 20 A CA 0.506 52.548 52.037 0.007 0.000 0.758 20 A CB -0.563 18.439 19.000 0.004 0.000 0.991 20 A HN 0.458 nan 8.150 nan 0.000 0.502 21 K N 1.172 121.589 120.400 0.029 0.000 2.375 21 K HA 0.768 5.088 4.320 0.000 0.000 0.249 21 K C -1.128 175.467 176.600 -0.008 0.000 0.942 21 K CA -0.311 55.984 56.287 0.014 0.000 0.806 21 K CB 2.158 34.675 32.500 0.028 0.000 1.227 21 K HN 0.783 nan 8.250 nan 0.000 0.430 22 M N 1.797 121.385 119.600 -0.019 0.000 2.296 22 M HA 0.268 4.748 4.480 0.000 0.000 0.268 22 M C 0.020 176.302 176.300 -0.029 0.000 1.048 22 M CA -0.446 54.838 55.300 -0.027 0.000 0.966 22 M CB 2.290 34.875 32.600 -0.025 0.000 1.912 22 M HN 0.465 nan 8.290 nan 0.000 0.484 23 R N 0.337 120.817 120.500 -0.032 0.000 2.276 23 R HA 0.221 4.561 4.340 0.000 0.000 0.196 23 R C 0.336 176.628 176.300 -0.013 0.000 0.961 23 R CA 0.307 56.392 56.100 -0.025 0.000 1.024 23 R CB 0.586 30.868 30.300 -0.031 0.000 0.940 23 R HN 0.585 nan 8.270 nan 0.000 0.480 24 S N -1.270 114.422 115.700 -0.014 0.000 2.547 24 S HA 0.291 4.761 4.470 0.000 0.000 0.270 24 S C -2.309 172.257 174.600 -0.057 0.000 1.150 24 S CA -1.450 56.745 58.200 -0.010 0.000 0.850 24 S CB 1.711 64.942 63.200 0.051 0.000 1.118 24 S HN -0.177 nan 8.310 nan 0.000 0.461 25 P HA 0.069 nan 4.420 nan 0.000 0.221 25 P C -0.354 176.795 177.300 -0.252 0.000 1.150 25 P CA 0.948 63.886 63.100 -0.271 0.000 0.800 25 P CB -0.155 31.257 31.700 -0.481 0.000 0.787 26 Y N 0.001 120.306 120.300 0.008 0.000 2.310 26 Y HA 0.337 4.887 4.550 0.000 0.000 0.326 26 Y C 1.027 176.933 175.900 0.010 0.000 1.151 26 Y CA -0.627 57.480 58.100 0.012 0.000 1.195 26 Y CB 0.825 39.292 38.460 0.012 0.000 1.210 26 Y HN -0.247 nan 8.280 nan 0.000 0.483 27 S N 1.981 117.801 115.700 0.201 0.000 2.451 27 S HA 0.540 5.010 4.470 0.000 0.000 0.301 27 S C -0.723 173.939 174.600 0.103 0.000 1.116 27 S CA -0.830 57.442 58.200 0.120 0.000 1.093 27 S CB 1.094 64.350 63.200 0.092 0.000 1.017 27 S HN 0.342 nan 8.310 nan 0.000 0.482 28 V N 3.904 123.860 119.914 0.071 0.000 2.383 28 V HA 0.390 4.510 4.120 0.000 0.000 0.275 28 V C 0.954 177.077 176.094 0.048 0.000 1.036 28 V CA -0.685 61.642 62.300 0.046 0.000 0.889 28 V CB 1.096 32.941 31.823 0.037 0.000 0.985 28 V HN 1.031 nan 8.190 nan 0.000 0.459 29 T N 0.816 115.394 114.554 0.041 0.000 2.816 29 T HA 0.141 4.491 4.350 0.000 0.000 0.282 29 T C 1.469 176.197 174.700 0.047 0.000 0.993 29 T CA 0.271 62.398 62.100 0.047 0.000 0.994 29 T CB 1.273 70.165 68.868 0.041 0.000 1.025 29 T HN 0.836 nan 8.240 nan 0.000 0.529 30 T N -1.626 112.960 114.554 0.053 0.000 2.962 30 T HA -0.019 4.331 4.350 0.000 0.000 0.270 30 T C 1.146 175.868 174.700 0.036 0.000 1.088 30 T CA 0.921 63.052 62.100 0.052 0.000 1.127 30 T CB -0.473 68.430 68.868 0.059 0.000 0.883 30 T HN 0.685 nan 8.240 nan 0.000 0.493 31 E N 1.057 121.275 120.200 0.029 0.000 2.489 31 E HA 0.390 4.740 4.350 0.000 0.000 0.193 31 E C 1.468 178.075 176.600 0.012 0.000 1.057 31 E CA 0.462 56.874 56.400 0.019 0.000 0.866 31 E CB -0.393 29.317 29.700 0.017 0.000 0.916 31 E HN 0.633 nan 8.360 nan 0.000 0.500 32 G N 1.145 109.953 108.800 0.012 0.000 2.147 32 G HA2 -0.291 3.670 3.960 0.000 0.000 0.244 32 G HA3 -0.291 3.670 3.960 0.000 0.000 0.244 32 G C 0.455 175.345 174.900 -0.017 0.000 1.005 32 G CA 0.622 45.722 45.100 -0.000 0.000 0.713 32 G HN 0.412 nan 8.290 nan 0.000 0.515 33 T N -2.743 111.804 114.554 -0.013 0.000 2.952 33 T HA 0.830 5.180 4.350 0.000 0.000 0.286 33 T C 0.258 174.935 174.700 -0.038 0.000 1.024 33 T CA -0.246 61.835 62.100 -0.032 0.000 1.029 33 T CB 2.551 71.410 68.868 -0.015 0.000 1.094 33 T HN 1.606 nan 8.240 nan 0.000 0.515 34 V N -0.551 119.314 119.914 -0.082 0.000 2.630 34 V HA 0.828 4.948 4.120 0.000 0.000 0.305 34 V C -0.487 175.635 176.094 0.046 0.000 1.046 34 V CA -1.244 61.011 62.300 -0.074 0.000 0.934 34 V CB 1.153 32.733 31.823 -0.405 0.000 1.003 34 V HN 1.020 nan 8.190 nan 0.000 0.451 35 R N 2.268 122.855 120.500 0.145 0.000 2.686 35 R HA 0.720 5.060 4.340 0.000 0.000 0.283 35 R C -1.589 174.841 176.300 0.215 0.000 0.978 35 R CA -0.845 55.354 56.100 0.164 0.000 0.897 35 R CB 2.673 33.037 30.300 0.107 0.000 1.192 35 R HN 0.662 nan 8.270 nan 0.000 0.457 36 V N 5.455 125.472 119.914 0.171 0.000 2.320 36 V HA 0.391 4.511 4.120 0.000 0.000 0.265 36 V C 0.098 176.229 176.094 0.061 0.000 1.048 36 V CA -0.215 62.134 62.300 0.083 0.000 0.865 36 V CB 0.078 31.912 31.823 0.018 0.000 1.043 36 V HN 0.585 nan 8.190 nan 0.000 0.474 37 I N 2.846 123.450 120.570 0.056 0.000 2.913 37 I HA 0.710 4.880 4.170 0.000 0.000 0.302 37 I C -2.904 173.239 176.117 0.043 0.000 1.246 37 I CA -2.784 58.550 61.300 0.057 0.000 1.010 37 I CB 2.336 40.382 38.000 0.076 0.000 1.259 37 I HN 0.258 nan 8.210 nan 0.000 0.434 38 P HA 0.246 nan 4.420 nan 0.000 0.268 38 P C -0.288 177.031 177.300 0.032 0.000 1.208 38 P CA -0.150 62.968 63.100 0.030 0.000 0.777 38 P CB 1.060 32.777 31.700 0.028 0.000 0.875 39 V N 0.866 120.794 119.914 0.023 0.000 6.943 39 V HA 0.370 4.490 4.120 0.000 0.000 0.278 39 V C 0.383 176.492 176.094 0.026 0.000 1.688 39 V CA -0.466 61.852 62.300 0.031 0.000 0.601 39 V CB -0.488 31.345 31.823 0.017 0.000 1.621 39 V HN 0.367 nan 8.190 nan 0.000 0.359 40 L N -0.221 121.019 121.223 0.027 0.000 2.492 40 L HA 1.066 5.406 4.340 0.000 0.000 0.263 40 L C 0.457 177.381 176.870 0.091 0.000 1.062 40 L CA 0.161 55.039 54.840 0.063 0.000 0.817 40 L CB -0.050 42.048 42.059 0.066 0.000 1.441 40 L HN 1.223 nan 8.230 nan 0.000 0.493 41 G N -2.053 106.847 108.800 0.168 0.000 2.725 41 G HA2 0.423 4.383 3.960 0.000 0.000 0.220 41 G HA3 0.423 4.383 3.960 0.000 0.000 0.220 41 G C 0.220 175.103 174.900 -0.029 0.000 1.357 41 G CA -0.234 44.922 45.100 0.093 0.000 0.866 41 G HN 2.680 nan 8.290 nan 0.000 0.548 42 G N -1.894 106.855 108.800 -0.085 0.000 2.828 42 G HA2 0.210 4.170 3.960 0.000 0.000 0.463 42 G HA3 0.210 4.170 3.960 0.000 0.000 0.463 42 G C -0.127 174.680 174.900 -0.156 0.000 1.394 42 G CA 0.117 45.154 45.100 -0.105 0.000 0.862 42 G HN 1.765 nan 8.290 nan 0.000 0.540 43 I N 1.110 121.542 120.570 -0.232 0.000 2.301 43 I HA 0.346 4.516 4.170 0.000 0.000 0.292 43 I C 0.744 176.525 176.117 -0.560 0.000 1.046 43 I CA -0.152 60.911 61.300 -0.396 0.000 1.282 43 I CB 1.383 39.071 38.000 -0.520 0.000 1.409 43 I HN 0.428 nan 8.210 nan 0.000 0.484 44 T N 6.224 120.547 114.554 -0.386 0.000 2.738 44 T HA 0.206 4.556 4.350 0.000 0.000 0.298 44 T C 0.710 175.233 174.700 -0.296 0.000 0.962 44 T CA -0.105 61.815 62.100 -0.300 0.000 0.972 44 T CB 0.352 69.102 68.868 -0.196 0.000 0.928 44 T HN 0.327 nan 8.240 nan 0.000 0.474 45 Y N 2.127 122.394 120.300 -0.055 0.000 2.395 45 Y HA 0.027 4.578 4.550 0.000 0.000 0.293 45 Y C 2.137 178.018 175.900 -0.031 0.000 1.123 45 Y CA 0.355 58.435 58.100 -0.033 0.000 1.227 45 Y CB 0.175 38.623 38.460 -0.020 0.000 1.012 45 Y HN 0.593 nan 8.280 nan 0.000 0.552 46 N N -0.899 117.833 118.700 0.053 0.000 2.299 46 N HA 0.139 4.880 4.740 0.000 0.000 0.246 46 N C -1.143 174.285 175.510 -0.136 0.000 1.254 46 N CA 0.188 53.255 53.050 0.029 0.000 0.879 46 N CB 0.128 38.673 38.487 0.096 0.000 1.214 46 N HN -0.029 nan 8.380 nan 0.000 0.510 47 V N 1.186 120.955 119.914 -0.242 0.000 2.577 47 V HA 0.496 4.616 4.120 0.000 0.000 0.303 47 V C -0.472 175.543 176.094 -0.130 0.000 1.042 47 V CA -0.754 61.323 62.300 -0.371 0.000 0.872 47 V CB 1.871 33.248 31.823 -0.743 0.000 0.998 47 V HN 0.406 nan 8.190 nan 0.000 0.423 48 K N 2.619 123.013 120.400 -0.010 0.000 2.495 48 K HA 0.782 5.102 4.320 0.000 0.000 0.268 48 K C -1.069 175.577 176.600 0.076 0.000 1.008 48 K CA -0.924 55.404 56.287 0.070 0.000 0.882 48 K CB 2.325 34.911 32.500 0.143 0.000 1.443 48 K HN 0.306 nan 8.250 nan 0.000 0.447 49 V N 1.247 121.210 119.914 0.082 0.000 2.694 49 V HA 0.289 4.409 4.120 0.000 0.000 0.306 49 V C 1.057 177.153 176.094 0.004 0.000 1.054 49 V CA 2.478 64.791 62.300 0.021 0.000 1.161 49 V CB -0.053 31.755 31.823 -0.026 0.000 0.916 49 V HN 1.120 nan 8.190 nan 0.000 0.490 50 G N 4.518 113.323 108.800 0.008 0.000 2.279 50 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 50 G C 0.024 174.961 174.900 0.061 0.000 1.015 50 G CA 0.152 45.258 45.100 0.010 0.000 0.621 50 G HN 0.738 nan 8.290 nan 0.000 0.506 51 D N 0.761 121.230 120.400 0.115 0.000 2.377 51 D HA 0.508 5.148 4.640 0.000 0.000 0.245 51 D C 0.762 177.185 176.300 0.206 0.000 1.196 51 D CA 0.512 54.633 54.000 0.201 0.000 0.962 51 D CB 1.222 42.235 40.800 0.355 0.000 1.127 51 D HN 0.217 nan 8.370 nan 0.000 0.471 52 S N -0.484 115.354 115.700 0.230 0.000 2.562 52 S HA 0.236 4.706 4.470 0.000 0.000 0.281 52 S C 1.005 175.783 174.600 0.298 0.000 1.333 52 S CA -0.186 58.133 58.200 0.200 0.000 1.052 52 S CB 0.778 64.041 63.200 0.105 0.000 0.884 52 S HN 0.423 nan 8.310 nan 0.000 0.506 53 A N 4.319 127.238 122.820 0.165 0.000 2.168 53 A HA 0.210 4.530 4.320 0.000 0.000 0.215 53 A C 0.137 177.646 177.584 -0.125 0.000 1.152 53 A CA 0.702 52.742 52.037 0.006 0.000 0.716 53 A CB -0.278 18.608 19.000 -0.190 0.000 0.794 53 A HN 0.814 nan 8.150 nan 0.000 0.465 54 Y N -2.408 117.960 120.300 0.114 0.000 2.602 54 Y HA 0.507 5.058 4.550 0.000 0.000 0.330 54 Y C 1.496 177.335 175.900 -0.103 0.000 1.114 54 Y CA -0.179 57.945 58.100 0.040 0.000 1.182 54 Y CB 1.196 39.650 38.460 -0.010 0.000 1.305 54 Y HN 0.232 nan 8.280 nan 0.000 0.502 55 G N -0.666 108.183 108.800 0.082 0.000 2.159 55 G HA2 -0.282 3.678 3.960 0.000 0.000 0.256 55 G HA3 -0.282 3.678 3.960 0.000 0.000 0.256 55 G C -0.668 174.084 174.900 -0.246 0.000 0.977 55 G CA -0.310 44.710 45.100 -0.134 0.000 0.652 55 G HN 0.529 nan 8.290 nan 0.000 0.531 56 W N 0.003 121.333 121.300 0.051 0.000 2.438 56 W HA 0.688 5.348 4.660 0.000 0.000 0.324 56 W C 0.549 177.089 176.519 0.035 0.000 1.119 56 W CA -0.514 56.853 57.345 0.037 0.000 1.221 56 W CB 1.499 30.973 29.460 0.024 0.000 1.253 56 W HN 0.443 nan 8.180 nan 0.000 0.555 57 A N 3.065 126.060 122.820 0.290 0.000 2.990 57 A HA 0.617 4.937 4.320 0.000 0.000 0.282 57 A C 0.251 177.936 177.584 0.168 0.000 1.688 57 A CA 0.327 52.473 52.037 0.181 0.000 1.391 57 A CB -0.956 18.127 19.000 0.138 0.000 1.112 57 A HN 0.759 nan 8.150 nan 0.000 0.588 58 G N -0.046 108.849 108.800 0.158 0.000 2.601 58 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 58 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 58 G C -2.071 172.881 174.900 0.088 0.000 1.456 58 G CA -0.476 44.690 45.100 0.111 0.000 0.804 58 G HN 0.409 nan 8.290 nan 0.000 0.499 59 D N -1.811 118.630 120.400 0.068 0.000 2.787 59 D HA 0.528 5.168 4.640 0.000 0.000 0.246 59 D C 0.188 176.542 176.300 0.090 0.000 1.150 59 D CA -0.418 53.618 54.000 0.059 0.000 0.864 59 D CB 0.846 41.706 40.800 0.100 0.000 1.481 59 D HN 0.685 nan 8.370 nan 0.000 0.509 60 H N 0.656 119.688 119.070 -0.063 0.000 2.741 60 H HA -0.147 4.409 4.556 0.000 0.000 0.305 60 H C -0.358 174.875 175.328 -0.159 0.000 1.169 60 H CA 0.606 56.528 56.048 -0.210 0.000 1.144 60 H CB -1.393 28.223 29.762 -0.242 0.000 1.397 60 H HN 0.098 nan 8.280 nan 0.000 0.409 61 V N 0.765 120.676 119.914 -0.006 0.000 2.585 61 V HA -0.003 4.117 4.120 0.000 0.000 0.296 61 V C 1.018 177.093 176.094 -0.031 0.000 1.035 61 V CA 0.408 62.681 62.300 -0.045 0.000 1.084 61 V CB 1.083 32.825 31.823 -0.136 0.000 0.953 61 V HN 0.346 nan 8.190 nan 0.000 0.483 62 E N 6.999 127.190 120.200 -0.015 0.000 2.109 62 E HA 0.311 4.661 4.350 0.000 0.000 0.278 62 E C -2.393 174.188 176.600 -0.031 0.000 0.954 62 E CA -1.838 54.578 56.400 0.026 0.000 0.779 62 E CB 1.381 31.138 29.700 0.095 0.000 1.093 62 E HN 0.523 nan 8.360 nan 0.000 0.401 63 P HA -0.005 nan 4.420 nan 0.000 0.269 63 P C 0.740 178.029 177.300 -0.019 0.000 1.209 63 P CA 0.465 63.535 63.100 -0.050 0.000 0.776 63 P CB 0.899 32.596 31.700 -0.006 0.000 0.876 64 G N 1.664 110.443 108.800 -0.035 0.000 2.550 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.277 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.277 64 G C -0.763 174.109 174.900 -0.047 0.000 1.190 64 G CA 0.055 45.144 45.100 -0.018 0.000 0.971 64 G HN 0.579 nan 8.290 nan 0.000 0.559 65 V N 1.249 121.171 119.914 0.014 0.000 2.370 65 V HA 0.578 4.698 4.120 0.000 0.000 0.283 65 V C 0.448 176.539 176.094 -0.005 0.000 1.023 65 V CA 0.055 62.364 62.300 0.015 0.000 0.857 65 V CB 1.356 33.284 31.823 0.175 0.000 0.985 65 V HN 0.831 nan 8.190 nan 0.000 0.443 66 S N 4.063 119.720 115.700 -0.071 0.000 2.513 66 S HA 0.543 5.014 4.470 0.000 0.000 0.276 66 S C -0.195 174.282 174.600 -0.205 0.000 1.254 66 S CA -0.446 57.671 58.200 -0.138 0.000 1.053 66 S CB 1.400 64.463 63.200 -0.229 0.000 0.958 66 S HN 0.479 nan 8.310 nan 0.000 0.491 67 V N 5.458 125.276 119.914 -0.159 0.000 2.409 67 V HA 0.496 4.616 4.120 0.000 0.000 0.291 67 V C 0.059 176.090 176.094 -0.104 0.000 1.020 67 V CA -0.661 61.577 62.300 -0.103 0.000 0.848 67 V CB 1.191 33.010 31.823 -0.006 0.000 0.990 67 V HN 0.961 nan 8.190 nan 0.000 0.430 68 M N 3.885 123.425 119.600 -0.100 0.000 2.762 68 M HA 0.977 5.458 4.480 0.000 0.000 0.306 68 M C -0.028 176.286 176.300 0.023 0.000 1.223 68 M CA -0.587 54.717 55.300 0.007 0.000 0.896 68 M CB 1.941 34.553 32.600 0.019 0.000 1.684 68 M HN 0.536 nan 8.290 nan 0.000 0.491 69 A N 1.142 123.990 122.820 0.046 0.000 2.386 69 A HA 0.346 4.666 4.320 0.000 0.000 0.248 69 A C 0.814 178.409 177.584 0.018 0.000 1.082 69 A CA -0.493 51.562 52.037 0.030 0.000 0.789 69 A CB 0.241 19.259 19.000 0.031 0.000 1.025 69 A HN 1.021 nan 8.150 nan 0.000 0.490 70 R N 0.130 120.637 120.500 0.012 0.000 2.152 70 R HA -0.076 4.264 4.340 0.000 0.000 0.232 70 R C 0.447 176.752 176.300 0.008 0.000 1.117 70 R CA 1.730 57.834 56.100 0.007 0.000 0.981 70 R CB -0.250 30.054 30.300 0.006 0.000 0.870 70 R HN 0.849 nan 8.270 nan 0.000 0.451 71 R N -1.886 118.621 120.500 0.011 0.000 2.741 71 R HA 0.208 4.548 4.340 0.000 0.000 0.276 71 R C -0.314 175.992 176.300 0.010 0.000 1.028 71 R CA -0.899 55.207 56.100 0.009 0.000 0.865 71 R CB 0.656 30.959 30.300 0.006 0.000 1.268 71 R HN -0.302 nan 8.270 nan 0.000 0.475 72 K N 0.434 120.838 120.400 0.007 0.000 2.097 72 K HA -0.161 4.159 4.320 0.000 0.000 0.206 72 K C 0.690 177.294 176.600 0.007 0.000 1.049 72 K CA 2.226 58.517 56.287 0.006 0.000 0.933 72 K CB 0.058 32.559 32.500 0.002 0.000 0.717 72 K HN 0.543 nan 8.250 nan 0.000 0.442 73 E N 0.748 120.952 120.200 0.006 0.000 2.265 73 E HA -0.150 4.200 4.350 0.000 0.000 0.196 73 E C 1.003 177.609 176.600 0.010 0.000 0.996 73 E CA 1.119 57.523 56.400 0.007 0.000 0.832 73 E CB 0.039 29.743 29.700 0.006 0.000 0.756 73 E HN 0.405 nan 8.360 nan 0.000 0.491 74 E N -0.013 120.194 120.200 0.012 0.000 2.479 74 E HA 0.011 4.361 4.350 0.000 0.000 0.193 74 E C 1.141 177.753 176.600 0.020 0.000 1.049 74 E CA -0.065 56.344 56.400 0.016 0.000 0.870 74 E CB 0.217 29.926 29.700 0.016 0.000 0.944 74 E HN 0.345 nan 8.360 nan 0.000 0.492 75 E N 0.683 120.894 120.200 0.018 0.000 2.046 75 E HA -0.128 4.222 4.350 0.000 0.000 0.190 75 E C 1.950 178.563 176.600 0.022 0.000 0.982 75 E CA 0.691 57.104 56.400 0.022 0.000 0.800 75 E CB 0.068 29.776 29.700 0.014 0.000 0.756 75 E HN 0.255 nan 8.360 nan 0.000 0.449 76 I N 1.800 122.380 120.570 0.017 0.000 2.151 76 I HA -0.229 3.941 4.170 0.000 0.000 0.243 76 I C -0.611 175.519 176.117 0.022 0.000 1.080 76 I CA 1.220 62.531 61.300 0.017 0.000 1.339 76 I CB -1.334 36.674 38.000 0.013 0.000 1.039 76 I HN 0.143 nan 8.210 nan 0.000 0.409 77 P HA -0.157 nan 4.420 nan 0.000 0.217 77 P C 1.929 179.249 177.300 0.033 0.000 1.151 77 P CA 1.180 64.296 63.100 0.027 0.000 0.828 77 P CB -0.092 31.623 31.700 0.025 0.000 0.788 78 L N -0.809 120.435 121.223 0.034 0.000 2.012 78 L HA -0.137 4.203 4.340 0.000 0.000 0.210 78 L C 2.308 179.207 176.870 0.048 0.000 1.073 78 L CA 2.253 57.118 54.840 0.042 0.000 0.748 78 L CB -1.234 40.852 42.059 0.044 0.000 0.891 78 L HN -0.168 nan 8.230 nan 0.000 0.431 79 M N -1.598 118.029 119.600 0.044 0.000 2.349 79 M HA -0.031 4.449 4.480 0.000 0.000 0.266 79 M C 2.057 178.382 176.300 0.042 0.000 1.076 79 M CA 1.401 56.730 55.300 0.049 0.000 1.126 79 M CB -1.294 31.331 32.600 0.042 0.000 1.392 79 M HN 0.284 nan 8.290 nan 0.000 0.440 80 T N 0.721 115.294 114.554 0.033 0.000 2.894 80 T HA 0.125 4.475 4.350 0.000 0.000 0.258 80 T C 1.971 176.687 174.700 0.026 0.000 1.043 80 T CA 0.764 62.879 62.100 0.026 0.000 1.141 80 T CB 0.046 68.926 68.868 0.021 0.000 0.873 80 T HN 0.271 nan 8.240 nan 0.000 0.449 81 L N 0.777 122.020 121.223 0.034 0.000 2.375 81 L HA 0.192 4.532 4.340 0.000 0.000 0.215 81 L C 0.824 177.724 176.870 0.050 0.000 1.108 81 L CA 0.103 54.968 54.840 0.040 0.000 0.830 81 L CB -0.141 41.947 42.059 0.048 0.000 0.959 81 L HN 0.039 nan 8.230 nan 0.000 0.457 82 S N -0.138 115.594 115.700 0.053 0.000 2.510 82 S HA 0.178 4.648 4.470 0.000 0.000 0.279 82 S C -0.164 174.468 174.600 0.053 0.000 1.284 82 S CA -0.416 57.822 58.200 0.062 0.000 1.059 82 S CB 0.519 63.758 63.200 0.064 0.000 0.901 82 S HN 0.190 nan 8.310 nan 0.000 0.491 83 C N 3.794 123.130 119.300 0.059 0.000 2.561 83 C HA 0.501 4.961 4.460 0.000 0.000 0.319 83 C C 0.578 175.601 174.990 0.055 0.000 1.198 83 C CA -1.070 57.969 59.018 0.034 0.000 1.665 83 C CB 0.413 28.148 27.740 -0.008 0.000 2.258 83 C HN 0.786 nan 8.230 nan 0.000 0.493 84 I N 2.837 123.431 120.570 0.041 0.000 2.668 84 I HA 0.303 4.473 4.170 0.000 0.000 0.285 84 I C 1.417 177.567 176.117 0.054 0.000 1.168 84 I CA 1.935 63.266 61.300 0.051 0.000 1.424 84 I CB 0.089 38.111 38.000 0.037 0.000 1.377 84 I HN 1.102 nan 8.210 nan 0.000 0.560 85 G N 4.292 113.144 108.800 0.086 0.000 2.213 85 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 85 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 85 G C 0.247 175.298 174.900 0.252 0.000 0.991 85 G CA -0.239 44.916 45.100 0.092 0.000 0.629 85 G HN 0.676 nan 8.290 nan 0.000 0.517 86 N N 1.096 119.934 118.700 0.229 0.000 2.441 86 N HA 0.347 5.087 4.740 0.000 0.000 0.251 86 N C 0.193 175.871 175.510 0.280 0.000 1.242 86 N CA 0.159 53.366 53.050 0.262 0.000 0.898 86 N CB 0.514 39.115 38.487 0.191 0.000 1.100 86 N HN 0.523 nan 8.380 nan 0.000 0.443 87 E N 1.295 121.628 120.200 0.221 0.000 2.373 87 E HA 0.179 4.529 4.350 0.000 0.000 0.267 87 E C -1.230 175.359 176.600 -0.018 0.000 1.032 87 E CA -0.423 56.005 56.400 0.047 0.000 0.889 87 E CB 0.676 30.401 29.700 0.041 0.000 0.984 87 E HN 0.140 nan 8.360 nan 0.000 0.425 88 V N 5.737 125.577 119.914 -0.124 0.000 2.656 88 V HA 0.445 4.565 4.120 0.000 0.000 0.307 88 V C -0.435 175.656 176.094 -0.004 0.000 1.051 88 V CA -0.735 61.530 62.300 -0.059 0.000 0.893 88 V CB 1.616 33.373 31.823 -0.111 0.000 0.999 88 V HN 0.574 nan 8.190 nan 0.000 0.426 89 I N 3.632 124.235 120.570 0.055 0.000 2.498 89 I HA 0.463 4.633 4.170 0.000 0.000 0.290 89 I C -0.308 175.859 176.117 0.083 0.000 1.032 89 I CA -0.857 60.486 61.300 0.071 0.000 1.073 89 I CB 2.209 40.221 38.000 0.020 0.000 1.251 89 I HN 0.291 nan 8.210 nan 0.000 0.426 90 V N 6.565 126.517 119.914 0.063 0.000 2.508 90 V HA 0.154 4.274 4.120 0.000 0.000 0.281 90 V C 0.865 176.944 176.094 -0.024 0.000 1.041 90 V CA -0.011 62.279 62.300 -0.018 0.000 1.016 90 V CB 1.056 32.788 31.823 -0.151 0.000 0.984 90 V HN 0.712 nan 8.190 nan 0.000 0.478 91 M N 3.207 122.795 119.600 -0.021 0.000 2.313 91 M HA 0.220 4.700 4.480 0.000 0.000 0.273 91 M C 0.514 176.798 176.300 -0.025 0.000 1.049 91 M CA 0.268 55.558 55.300 -0.018 0.000 1.004 91 M CB 0.320 32.916 32.600 -0.007 0.000 1.461 91 M HN 0.831 nan 8.290 nan 0.000 0.514 92 S N -1.367 114.312 115.700 -0.036 0.000 2.671 92 S HA 0.881 5.351 4.470 0.000 0.000 0.277 92 S C 0.203 174.773 174.600 -0.051 0.000 1.165 92 S CA -0.053 58.125 58.200 -0.037 0.000 0.822 92 S CB 1.907 65.090 63.200 -0.029 0.000 1.150 92 S HN 0.558 nan 8.310 nan 0.000 0.479 93 G N 0.945 109.719 108.800 -0.044 0.000 2.741 93 G HA2 -0.149 3.811 3.960 0.000 0.000 0.222 93 G HA3 -0.149 3.811 3.960 0.000 0.000 0.222 93 G C -0.204 174.663 174.900 -0.055 0.000 1.364 93 G CA 0.262 45.333 45.100 -0.049 0.000 0.866 93 G HN 0.775 nan 8.290 nan 0.000 0.555 94 D N 0.210 120.576 120.400 -0.056 0.000 2.310 94 D HA 0.132 4.772 4.640 0.000 0.000 0.212 94 D C 2.302 178.560 176.300 -0.070 0.000 0.965 94 D CA 1.528 55.495 54.000 -0.055 0.000 0.879 94 D CB -0.215 40.557 40.800 -0.047 0.000 0.921 94 D HN 0.907 nan 8.370 nan 0.000 0.510 95 A N 0.386 123.146 122.820 -0.100 0.000 2.345 95 A HA 0.024 4.344 4.320 0.000 0.000 0.225 95 A C 1.005 178.519 177.584 -0.116 0.000 1.243 95 A CA -0.336 51.622 52.037 -0.132 0.000 0.875 95 A CB -0.212 18.655 19.000 -0.223 0.000 0.929 95 A HN -0.026 nan 8.150 nan 0.000 0.502 96 K N 0.209 120.559 120.400 -0.084 0.000 2.543 96 K HA 0.168 4.488 4.320 0.000 0.000 0.279 96 K C 1.266 177.836 176.600 -0.050 0.000 1.001 96 K CA 1.260 57.509 56.287 -0.062 0.000 1.088 96 K CB -0.176 32.297 32.500 -0.045 0.000 0.863 96 K HN 0.802 nan 8.250 nan 0.000 0.488 97 G N 2.142 110.919 108.800 -0.039 0.000 2.234 97 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 97 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 97 G C -0.003 174.886 174.900 -0.018 0.000 0.997 97 G CA 0.186 45.271 45.100 -0.024 0.000 0.623 97 G HN 0.651 nan 8.290 nan 0.000 0.514 98 S N 0.862 116.540 115.700 -0.037 0.000 2.568 98 S HA 0.554 5.024 4.470 0.000 0.000 0.282 98 S C 0.601 175.252 174.600 0.085 0.000 1.338 98 S CA 0.120 58.313 58.200 -0.012 0.000 1.045 98 S CB 0.927 64.063 63.200 -0.107 0.000 0.873 98 S HN 0.547 nan 8.310 nan 0.000 0.516 99 R N 0.573 121.137 120.500 0.106 0.000 2.637 99 R HA 0.694 5.034 4.340 0.000 0.000 0.291 99 R C 0.367 176.637 176.300 -0.051 0.000 0.963 99 R CA -0.507 55.610 56.100 0.028 0.000 0.901 99 R CB 1.996 32.234 30.300 -0.104 0.000 1.160 99 R HN 0.741 nan 8.270 nan 0.000 0.457 100 G N 1.176 109.753 108.800 -0.371 0.000 3.021 100 G HA2 0.679 4.639 3.960 0.000 0.000 0.290 100 G HA3 0.679 4.639 3.960 0.000 0.000 0.290 100 G C -1.668 172.691 174.900 -0.902 0.000 1.291 100 G CA -0.405 44.237 45.100 -0.764 0.000 0.834 100 G HN 0.287 nan 8.290 nan 0.000 0.564 101 F N -0.681 119.140 119.950 -0.214 0.000 2.578 101 F HA 0.497 5.024 4.527 0.000 0.000 0.311 101 F C 0.173 175.915 175.800 -0.096 0.000 1.094 101 F CA -0.862 57.087 58.000 -0.085 0.000 0.923 101 F CB 2.343 41.336 39.000 -0.012 0.000 1.230 101 F HN 0.231 nan 8.300 nan 0.000 0.450 102 V N 1.884 121.896 119.914 0.163 0.000 2.479 102 V HA 0.115 4.235 4.120 0.000 0.000 0.281 102 V C 0.945 177.103 176.094 0.106 0.000 1.031 102 V CA 0.681 63.038 62.300 0.095 0.000 1.038 102 V CB 0.789 32.667 31.823 0.093 0.000 0.981 102 V HN 1.021 nan 8.190 nan 0.000 0.478 103 T N 1.014 115.616 114.554 0.081 0.000 3.037 103 T HA 0.485 4.835 4.350 0.000 0.000 0.251 103 T C 0.704 175.439 174.700 0.057 0.000 1.079 103 T CA 0.475 62.614 62.100 0.064 0.000 1.067 103 T CB 0.505 69.410 68.868 0.062 0.000 0.948 103 T HN 1.128 nan 8.240 nan 0.000 0.496 104 G N 0.697 109.540 108.800 0.071 0.000 2.320 104 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 104 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 104 G C -2.317 172.647 174.900 0.107 0.000 1.306 104 G CA -0.789 44.358 45.100 0.080 0.000 0.836 104 G HN 0.586 nan 8.290 nan 0.000 0.517 105 K N -0.843 119.638 120.400 0.135 0.000 2.562 105 K HA 0.627 4.947 4.320 0.000 0.000 0.267 105 K C -1.898 174.856 176.600 0.255 0.000 0.938 105 K CA -1.049 55.342 56.287 0.173 0.000 0.840 105 K CB 2.313 34.891 32.500 0.130 0.000 1.390 105 K HN 0.752 nan 8.250 nan 0.000 0.428 106 H N 0.769 119.920 119.070 0.135 0.000 2.823 106 H HA 0.343 4.900 4.556 0.000 0.000 0.332 106 H C -0.506 174.858 175.328 0.061 0.000 0.980 106 H CA -0.822 55.308 56.048 0.137 0.000 1.286 106 H CB 1.624 31.468 29.762 0.136 0.000 1.541 106 H HN 0.912 nan 8.280 nan 0.000 0.521 107 G N 1.920 110.811 108.800 0.152 0.000 2.606 107 G HA2 0.418 4.378 3.960 0.000 0.000 0.252 107 G HA3 0.418 4.378 3.960 0.000 0.000 0.252 107 G C 0.708 175.479 174.900 -0.216 0.000 1.206 107 G CA 0.433 45.522 45.100 -0.019 0.000 0.861 107 G HN 1.038 nan 8.290 nan 0.000 0.561 108 G N -0.771 107.927 108.800 -0.169 0.000 4.492 108 G HA2 -0.220 3.740 3.960 0.000 0.000 0.265 108 G HA3 -0.220 3.740 3.960 0.000 0.000 0.265 108 G C 1.597 176.344 174.900 -0.254 0.000 1.702 108 G CA 1.360 46.342 45.100 -0.197 0.000 1.266 108 G HN 1.939 nan 8.290 nan 0.000 0.643 109 V N -1.091 118.567 119.914 -0.426 0.000 2.759 109 V HA 0.153 4.273 4.120 0.000 0.000 0.256 109 V C 1.041 176.905 176.094 -0.384 0.000 1.080 109 V CA 1.914 63.938 62.300 -0.462 0.000 1.101 109 V CB -0.998 30.362 31.823 -0.771 0.000 0.698 109 V HN 1.380 nan 8.190 nan 0.000 0.477 110 N N 0.952 119.459 118.700 -0.322 0.000 2.688 110 N HA -0.173 4.567 4.740 0.000 0.000 0.261 110 N C -0.364 175.197 175.510 0.085 0.000 1.116 110 N CA 1.070 54.065 53.050 -0.091 0.000 0.689 110 N CB -2.066 36.402 38.487 -0.032 0.000 0.882 110 N HN 0.912 nan 8.380 nan 0.000 0.554 111 H N -1.230 117.832 119.070 -0.012 0.000 2.492 111 H HA 0.585 5.141 4.556 0.000 0.000 0.345 111 H C -0.056 175.314 175.328 0.069 0.000 1.136 111 H CA -1.095 54.970 56.048 0.029 0.000 1.202 111 H CB 1.698 31.484 29.762 0.040 0.000 1.524 111 H HN -0.065 nan 8.280 nan 0.000 0.506 112 V N 4.837 124.855 119.914 0.172 0.000 2.427 112 V HA 0.214 4.334 4.120 0.000 0.000 0.286 112 V C -0.068 176.083 176.094 0.094 0.000 1.034 112 V CA -0.633 61.739 62.300 0.120 0.000 0.893 112 V CB 1.360 33.233 31.823 0.083 0.000 0.982 112 V HN 0.470 nan 8.190 nan 0.000 0.452 113 L N 5.292 126.572 121.223 0.095 0.000 2.317 113 L HA 0.781 5.121 4.340 0.000 0.000 0.281 113 L C -0.779 176.114 176.870 0.039 0.000 1.024 113 L CA -0.741 54.142 54.840 0.072 0.000 0.810 113 L CB 1.823 43.939 42.059 0.095 0.000 1.240 113 L HN 0.336 nan 8.230 nan 0.000 0.427 114 V N 0.715 120.632 119.914 0.005 0.000 2.760 114 V HA 0.273 4.393 4.120 0.000 0.000 0.309 114 V C -1.040 174.980 176.094 -0.123 0.000 1.077 114 V CA -0.716 61.528 62.300 -0.094 0.000 0.910 114 V CB 2.029 33.729 31.823 -0.205 0.000 1.008 114 V HN 0.718 nan 8.190 nan 0.000 0.424 115 H N 3.743 122.670 119.070 -0.238 0.000 2.519 115 H HA 0.705 5.261 4.556 0.000 0.000 0.316 115 H C -1.383 173.715 175.328 -0.383 0.000 1.065 115 H CA -0.285 55.666 56.048 -0.161 0.000 1.264 115 H CB 0.736 30.496 29.762 -0.003 0.000 1.413 115 H HN 0.441 nan 8.280 nan 0.000 0.465 116 F N 1.710 121.379 119.950 -0.469 0.000 2.523 116 F HA 0.286 4.814 4.527 0.000 0.000 0.329 116 F C 0.663 176.112 175.800 -0.585 0.000 1.061 116 F CA -1.083 56.691 58.000 -0.378 0.000 0.967 116 F CB 1.167 40.042 39.000 -0.207 0.000 1.218 116 F HN 0.533 nan 8.300 nan 0.000 0.480 117 E N 0.776 120.948 120.200 -0.045 0.000 2.467 117 E HA -0.100 4.250 4.350 0.000 0.000 0.264 117 E C 0.930 177.533 176.600 0.004 0.000 1.020 117 E CA 0.227 56.634 56.400 0.011 0.000 0.945 117 E CB 0.513 30.262 29.700 0.082 0.000 0.942 117 E HN 0.712 nan 8.360 nan 0.000 0.449 118 E N 2.249 122.467 120.200 0.030 0.000 2.097 118 E HA -0.278 4.072 4.350 0.000 0.000 0.196 118 E C 1.511 178.133 176.600 0.037 0.000 1.000 118 E CA 1.526 57.951 56.400 0.042 0.000 0.804 118 E CB 0.174 29.913 29.700 0.065 0.000 0.740 118 E HN 0.509 nan 8.360 nan 0.000 0.454 119 E N 0.113 120.330 120.200 0.029 0.000 2.204 119 E HA -0.135 4.215 4.350 0.000 0.000 0.194 119 E C 2.199 178.795 176.600 -0.006 0.000 0.989 119 E CA 0.782 57.191 56.400 0.016 0.000 0.824 119 E CB -0.387 29.322 29.700 0.015 0.000 0.756 119 E HN 0.228 nan 8.360 nan 0.000 0.477 120 V N 1.893 121.793 119.914 -0.023 0.000 2.515 120 V HA -0.195 3.925 4.120 0.000 0.000 0.250 120 V C 2.521 178.555 176.094 -0.100 0.000 1.058 120 V CA 1.102 63.346 62.300 -0.093 0.000 1.064 120 V CB -0.522 31.210 31.823 -0.152 0.000 0.675 120 V HN 0.209 nan 8.190 nan 0.000 0.461 121 L N 0.400 121.607 121.223 -0.028 0.000 2.046 121 L HA -0.085 4.255 4.340 0.000 0.000 0.208 121 L C 2.614 179.555 176.870 0.119 0.000 1.077 121 L CA 1.855 56.707 54.840 0.019 0.000 0.747 121 L CB -1.218 40.895 42.059 0.090 0.000 0.896 121 L HN 0.481 nan 8.230 nan 0.000 0.432 122 G N -0.040 108.825 108.800 0.107 0.000 2.498 122 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 122 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 122 G C 1.629 176.544 174.900 0.025 0.000 1.119 122 G CA 0.336 45.480 45.100 0.073 0.000 0.766 122 G HN 0.374 nan 8.290 nan 0.000 0.552 123 K N -0.506 119.887 120.400 -0.012 0.000 2.356 123 K HA 0.254 4.575 4.320 0.000 0.000 0.195 123 K C 0.680 177.245 176.600 -0.058 0.000 1.037 123 K CA -0.261 56.001 56.287 -0.042 0.000 1.014 123 K CB 0.198 32.657 32.500 -0.068 0.000 0.815 123 K HN 0.238 nan 8.250 nan 0.000 0.507 124 L N 1.354 122.534 121.223 -0.071 0.000 2.452 124 L HA 0.163 4.503 4.340 0.000 0.000 0.267 124 L C -0.108 176.739 176.870 -0.039 0.000 1.188 124 L CA -0.321 54.459 54.840 -0.100 0.000 0.821 124 L CB 0.364 42.325 42.059 -0.162 0.000 1.102 124 L HN 0.067 nan 8.230 nan 0.000 0.470 125 M N 1.549 121.117 119.600 -0.053 0.000 2.446 125 M HA 0.392 4.872 4.480 0.000 0.000 0.294 125 M C -1.010 175.265 176.300 -0.042 0.000 1.158 125 M CA -0.512 54.770 55.300 -0.029 0.000 0.899 125 M CB 1.879 34.464 32.600 -0.026 0.000 1.687 125 M HN 0.115 nan 8.290 nan 0.000 0.455 126 V N 5.041 124.936 119.914 -0.032 0.000 2.694 126 V HA 0.393 4.513 4.120 0.000 0.000 0.306 126 V C 1.316 177.389 176.094 -0.034 0.000 1.054 126 V CA 1.854 64.130 62.300 -0.039 0.000 1.161 126 V CB 0.134 31.939 31.823 -0.030 0.000 0.916 126 V HN 1.193 nan 8.190 nan 0.000 0.490 127 G N 3.713 112.490 108.800 -0.038 0.000 2.234 127 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 127 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 127 G C -0.047 174.835 174.900 -0.031 0.000 0.997 127 G CA 0.003 45.085 45.100 -0.030 0.000 0.623 127 G HN 0.679 nan 8.290 nan 0.000 0.514 128 D N 1.882 122.258 120.400 -0.040 0.000 2.455 128 D HA 0.402 5.042 4.640 0.000 0.000 0.241 128 D C 0.857 177.136 176.300 -0.034 0.000 1.138 128 D CA 0.392 54.366 54.000 -0.044 0.000 0.877 128 D CB 0.676 41.436 40.800 -0.067 0.000 1.187 128 D HN 0.420 nan 8.370 nan 0.000 0.451 129 K N 1.928 122.312 120.400 -0.026 0.000 2.326 129 K HA 0.310 4.630 4.320 0.000 0.000 0.275 129 K C -0.126 176.472 176.600 -0.004 0.000 1.018 129 K CA -0.246 56.033 56.287 -0.013 0.000 0.962 129 K CB 1.026 33.520 32.500 -0.011 0.000 0.953 129 K HN 0.290 nan 8.250 nan 0.000 0.475 130 I N 3.528 124.105 120.570 0.012 0.000 2.582 130 I HA 0.279 4.449 4.170 0.000 0.000 0.292 130 I C -0.997 175.141 176.117 0.035 0.000 1.066 130 I CA -0.910 60.413 61.300 0.038 0.000 1.053 130 I CB 1.537 39.572 38.000 0.059 0.000 1.241 130 I HN 0.460 nan 8.210 nan 0.000 0.421 131 L N 7.525 128.773 121.223 0.041 0.000 2.325 131 L HA 0.626 4.966 4.340 0.000 0.000 0.281 131 L C -1.051 175.841 176.870 0.037 0.000 1.004 131 L CA -0.051 54.808 54.840 0.031 0.000 0.823 131 L CB 1.289 43.361 42.059 0.021 0.000 1.236 131 L HN 0.405 nan 8.230 nan 0.000 0.415 132 I N 5.080 125.673 120.570 0.038 0.000 2.330 132 I HA 0.314 4.484 4.170 0.000 0.000 0.289 132 I C 0.044 176.192 176.117 0.052 0.000 1.001 132 I CA -0.516 60.811 61.300 0.046 0.000 1.193 132 I CB 1.141 39.173 38.000 0.053 0.000 1.345 132 I HN 0.497 nan 8.210 nan 0.000 0.461 133 K N 6.261 126.693 120.400 0.054 0.000 2.083 133 K HA 0.379 4.699 4.320 0.000 0.000 0.246 133 K C 0.097 176.768 176.600 0.119 0.000 1.160 133 K CA -0.294 56.028 56.287 0.058 0.000 1.060 133 K CB 0.376 32.891 32.500 0.025 0.000 1.417 133 K HN 0.681 nan 8.250 nan 0.000 0.329 134 A N 2.700 125.591 122.820 0.118 0.000 2.450 134 A HA 0.268 4.588 4.320 0.000 0.000 0.255 134 A C -1.094 176.648 177.584 0.262 0.000 1.096 134 A CA -0.051 52.080 52.037 0.157 0.000 0.778 134 A CB 0.003 19.067 19.000 0.106 0.000 1.031 134 A HN 0.761 nan 8.150 nan 0.000 0.494 135 W N 1.714 123.024 121.300 0.017 0.000 4.000 135 W HA 0.499 5.159 4.660 0.000 0.000 0.302 135 W C 0.225 176.744 176.519 0.001 0.000 1.206 135 W CA 0.011 57.362 57.345 0.010 0.000 1.286 135 W CB 0.853 30.324 29.460 0.018 0.000 1.234 135 W HN 1.481 nan 8.180 nan 0.000 0.477 136 G N 2.952 111.595 108.800 -0.262 0.000 3.511 136 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 136 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 136 G C -0.129 174.630 174.900 -0.235 0.000 1.001 136 G CA -0.638 44.230 45.100 -0.388 0.000 0.877 136 G HN 0.262 nan 8.290 nan 0.000 0.450 137 Q N 0.696 120.427 119.800 -0.115 0.000 2.314 137 Q HA 0.484 4.824 4.340 0.000 0.000 0.258 137 Q C 1.209 177.166 176.000 -0.072 0.000 0.954 137 Q CA 1.021 56.774 55.803 -0.084 0.000 0.890 137 Q CB 1.129 29.846 28.738 -0.035 0.000 1.210 137 Q HN 1.427 nan 8.270 nan 0.000 0.410 138 G N 1.384 110.136 108.800 -0.080 0.000 2.194 138 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 138 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 138 G C -0.118 174.723 174.900 -0.099 0.000 0.987 138 G CA 0.011 45.072 45.100 -0.065 0.000 0.635 138 G HN 0.476 nan 8.290 nan 0.000 0.520 139 L N 1.323 122.448 121.223 -0.164 0.000 2.525 139 L HA 0.581 4.921 4.340 0.000 0.000 0.278 139 L C 0.348 177.112 176.870 -0.178 0.000 1.218 139 L CA 0.678 55.392 54.840 -0.211 0.000 0.878 139 L CB 0.376 42.233 42.059 -0.337 0.000 1.127 139 L HN 0.259 nan 8.230 nan 0.000 0.492 140 K N 5.451 125.767 120.400 -0.140 0.000 2.422 140 K HA 0.490 4.810 4.320 0.000 0.000 0.251 140 K C -1.367 175.190 176.600 -0.072 0.000 0.933 140 K CA -0.720 55.509 56.287 -0.097 0.000 0.798 140 K CB 1.756 34.224 32.500 -0.054 0.000 1.238 140 K HN 0.487 nan 8.250 nan 0.000 0.428 141 L N 4.966 126.170 121.223 -0.033 0.000 2.312 141 L HA 0.207 4.547 4.340 0.000 0.000 0.287 141 L C 1.118 178.016 176.870 0.047 0.000 1.091 141 L CA -0.261 54.611 54.840 0.053 0.000 0.846 141 L CB 0.141 42.287 42.059 0.144 0.000 1.219 141 L HN 0.595 nan 8.230 nan 0.000 0.439 142 L N 1.855 123.090 121.223 0.020 0.000 2.201 142 L HA -0.125 4.215 4.340 0.000 0.000 0.212 142 L C 1.394 178.229 176.870 -0.060 0.000 1.105 142 L CA 0.949 55.782 54.840 -0.013 0.000 0.775 142 L CB -0.148 41.906 42.059 -0.008 0.000 0.913 142 L HN 0.676 nan 8.230 nan 0.000 0.440 143 D N -1.601 118.727 120.400 -0.119 0.000 2.340 143 D HA -0.001 4.639 4.640 0.000 0.000 0.220 143 D C 0.479 176.400 176.300 -0.632 0.000 1.039 143 D CA 0.710 54.501 54.000 -0.349 0.000 0.866 143 D CB 0.191 40.741 40.800 -0.416 0.000 0.913 143 D HN 0.417 nan 8.370 nan 0.000 0.523 144 H N 0.158 119.231 119.070 0.005 0.000 2.379 144 H HA 0.151 4.707 4.556 0.000 0.000 0.229 144 H C -1.684 173.639 175.328 -0.009 0.000 1.423 144 H CA -1.209 54.840 56.048 0.001 0.000 1.375 144 H CB 1.406 31.171 29.762 0.006 0.000 1.592 144 H HN -0.003 nan 8.280 nan 0.000 0.507 145 P HA -0.133 nan 4.420 nan 0.000 0.221 145 P C 0.694 178.012 177.300 0.030 0.000 1.145 145 P CA 1.067 64.182 63.100 0.025 0.000 0.795 145 P CB 0.563 32.267 31.700 0.006 0.000 0.775 146 D N -0.638 119.788 120.400 0.043 0.000 2.339 146 D HA 0.079 4.719 4.640 0.000 0.000 0.217 146 D C 0.174 176.483 176.300 0.015 0.000 1.050 146 D CA 0.220 54.236 54.000 0.027 0.000 0.856 146 D CB 0.592 41.408 40.800 0.027 0.000 0.922 146 D HN 0.068 nan 8.370 nan 0.000 0.518 147 V N 2.492 122.423 119.914 0.029 0.000 2.347 147 V HA 0.155 4.275 4.120 0.000 0.000 0.280 147 V C 0.271 176.346 176.094 -0.032 0.000 1.021 147 V CA -0.753 61.544 62.300 -0.005 0.000 0.847 147 V CB 1.677 33.498 31.823 -0.003 0.000 0.990 147 V HN -0.181 nan 8.190 nan 0.000 0.444 148 K N 4.250 124.609 120.400 -0.069 0.000 2.172 148 K HA 0.646 4.966 4.320 0.000 0.000 0.276 148 K C -0.327 176.203 176.600 -0.117 0.000 1.013 148 K CA -0.370 55.853 56.287 -0.106 0.000 0.913 148 K CB 2.108 34.514 32.500 -0.156 0.000 1.055 148 K HN 0.577 nan 8.250 nan 0.000 0.461 149 V N -0.179 119.640 119.914 -0.159 0.000 2.919 149 V HA 0.815 4.935 4.120 0.000 0.000 0.316 149 V C -0.278 175.693 176.094 -0.205 0.000 1.077 149 V CA -1.063 61.110 62.300 -0.212 0.000 0.977 149 V CB 1.688 33.272 31.823 -0.398 0.000 1.039 149 V HN 0.941 nan 8.190 nan 0.000 0.441 150 M N 0.810 120.297 119.600 -0.189 0.000 2.956 150 M HA 0.570 5.050 4.480 0.000 0.000 0.272 150 M C -0.467 175.766 176.300 -0.112 0.000 1.132 150 M CA -0.572 54.640 55.300 -0.146 0.000 0.805 150 M CB 1.715 34.250 32.600 -0.109 0.000 1.639 150 M HN 0.642 nan 8.290 nan 0.000 0.520 151 N N -0.249 118.400 118.700 -0.085 0.000 2.778 151 N HA -0.160 4.580 4.740 0.000 0.000 0.249 151 N C -0.925 174.558 175.510 -0.045 0.000 1.069 151 N CA 1.599 54.623 53.050 -0.044 0.000 0.831 151 N CB -1.210 37.269 38.487 -0.013 0.000 1.142 151 N HN 0.783 nan 8.380 nan 0.000 0.573 152 I N 0.416 120.927 120.570 -0.098 0.000 2.533 152 I HA 0.161 4.331 4.170 0.000 0.000 0.290 152 I C -0.343 175.675 176.117 -0.167 0.000 1.056 152 I CA -0.724 60.525 61.300 -0.085 0.000 1.057 152 I CB 1.503 39.484 38.000 -0.031 0.000 1.240 152 I HN -0.077 nan 8.210 nan 0.000 0.423 153 D N 8.717 129.050 120.400 -0.112 0.000 2.487 153 D HA 0.026 4.666 4.640 0.000 0.000 0.243 153 D C -1.858 174.276 176.300 -0.278 0.000 1.154 153 D CA -0.911 52.981 54.000 -0.181 0.000 0.876 153 D CB 1.794 42.606 40.800 0.020 0.000 1.161 153 D HN 0.309 nan 8.370 nan 0.000 0.478 154 P HA -0.099 nan 4.420 nan 0.000 0.218 154 P C 0.622 177.825 177.300 -0.162 0.000 1.149 154 P CA 0.766 63.600 63.100 -0.443 0.000 0.817 154 P CB 0.348 31.598 31.700 -0.750 0.000 0.785 155 D N -1.046 119.307 120.400 -0.079 0.000 2.144 155 D HA -0.105 4.536 4.640 0.000 0.000 0.200 155 D C 1.799 178.062 176.300 -0.061 0.000 0.978 155 D CA 0.824 54.838 54.000 0.023 0.000 0.833 155 D CB -0.778 40.127 40.800 0.176 0.000 0.961 155 D HN 0.055 nan 8.370 nan 0.000 0.470 156 L N 0.034 121.224 121.223 -0.055 0.000 2.093 156 L HA -0.049 4.291 4.340 0.000 0.000 0.208 156 L C 1.975 178.762 176.870 -0.138 0.000 1.085 156 L CA 1.215 55.988 54.840 -0.112 0.000 0.755 156 L CB -0.747 41.267 42.059 -0.075 0.000 0.904 156 L HN -0.086 nan 8.230 nan 0.000 0.435 157 F N 0.984 120.799 119.950 -0.225 0.000 2.126 157 F HA -0.224 4.303 4.527 0.000 0.000 0.299 157 F C 2.275 177.917 175.800 -0.263 0.000 1.096 157 F CA 1.993 59.860 58.000 -0.222 0.000 1.255 157 F CB -0.258 38.618 39.000 -0.208 0.000 0.997 157 F HN 0.257 nan 8.300 nan 0.000 0.479 158 E N -0.293 119.725 120.200 -0.303 0.000 2.409 158 E HA -0.168 4.182 4.350 0.000 0.000 0.198 158 E C 1.409 177.703 176.600 -0.511 0.000 1.024 158 E CA 0.814 56.865 56.400 -0.582 0.000 0.861 158 E CB -0.098 29.135 29.700 -0.778 0.000 0.788 158 E HN 0.469 nan 8.360 nan 0.000 0.521 159 K N 0.117 120.239 120.400 -0.463 0.000 2.372 159 K HA 0.167 4.487 4.320 0.000 0.000 0.200 159 K C 1.119 177.256 176.600 -0.772 0.000 1.022 159 K CA -0.099 55.871 56.287 -0.528 0.000 1.125 159 K CB 0.551 32.709 32.500 -0.570 0.000 0.855 159 K HN 0.074 nan 8.250 nan 0.000 0.524 160 L N 0.090 120.944 121.223 -0.615 0.000 2.599 160 L HA 0.096 4.436 4.340 0.000 0.000 0.230 160 L C 1.069 177.767 176.870 -0.286 0.000 1.141 160 L CA 0.413 54.949 54.840 -0.506 0.000 0.877 160 L CB -0.217 41.619 42.059 -0.372 0.000 1.009 160 L HN 0.439 nan 8.230 nan 0.000 0.447 161 G N 0.860 109.510 108.800 -0.250 0.000 2.148 161 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 161 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 161 G C 0.289 175.116 174.900 -0.122 0.000 0.981 161 G CA -0.224 44.800 45.100 -0.127 0.000 0.670 161 G HN 0.306 nan 8.290 nan 0.000 0.528 162 I N 0.775 121.225 120.570 -0.200 0.000 2.618 162 I HA 0.208 4.378 4.170 0.000 0.000 0.284 162 I C 0.746 176.805 176.117 -0.095 0.000 1.146 162 I CA 0.635 61.831 61.300 -0.173 0.000 1.425 162 I CB 0.748 38.550 38.000 -0.330 0.000 1.383 162 I HN 0.187 nan 8.210 nan 0.000 0.562 163 Q N 5.872 125.659 119.800 -0.022 0.000 2.321 163 Q HA 0.295 4.635 4.340 0.000 0.000 0.270 163 Q C -0.795 175.248 176.000 0.071 0.000 1.032 163 Q CA -0.686 55.121 55.803 0.008 0.000 0.784 163 Q CB 2.602 31.326 28.738 -0.023 0.000 1.264 163 Q HN 0.514 nan 8.270 nan 0.000 0.448 164 E N 3.231 123.466 120.200 0.058 0.000 2.229 164 E HA 0.217 4.567 4.350 0.000 0.000 0.283 164 E C -1.171 175.492 176.600 0.105 0.000 1.030 164 E CA -0.147 56.306 56.400 0.088 0.000 0.836 164 E CB 0.768 30.536 29.700 0.113 0.000 1.068 164 E HN 0.334 nan 8.360 nan 0.000 0.401 165 K N 4.363 124.855 120.400 0.153 0.000 2.588 165 K HA 0.157 4.477 4.320 0.000 0.000 0.250 165 K C -1.006 175.674 176.600 0.132 0.000 0.972 165 K CA -0.577 55.780 56.287 0.117 0.000 0.821 165 K CB 0.717 33.255 32.500 0.062 0.000 1.249 165 K HN 0.608 nan 8.250 nan 0.000 0.442 166 N N 2.802 121.556 118.700 0.089 0.000 2.727 166 N HA -0.208 4.532 4.740 0.000 0.000 0.249 166 N C 0.472 176.032 175.510 0.083 0.000 1.048 166 N CA 1.632 54.727 53.050 0.075 0.000 0.714 166 N CB -1.197 37.330 38.487 0.067 0.000 0.959 166 N HN 1.134 nan 8.380 nan 0.000 0.544 167 G N -1.420 107.448 108.800 0.113 0.000 2.184 167 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 167 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 167 G C 0.041 175.022 174.900 0.136 0.000 0.975 167 G CA 1.053 46.246 45.100 0.155 0.000 0.642 167 G HN 0.548 nan 8.290 nan 0.000 0.536 168 K N -0.347 120.091 120.400 0.063 0.000 2.259 168 K HA 0.706 5.026 4.320 0.000 0.000 0.249 168 K C -0.167 176.367 176.600 -0.111 0.000 0.942 168 K CA -0.963 55.288 56.287 -0.061 0.000 0.816 168 K CB 1.853 34.278 32.500 -0.125 0.000 1.155 168 K HN 0.147 nan 8.250 nan 0.000 0.428 169 I N 3.367 123.808 120.570 -0.215 0.000 2.328 169 I HA 0.166 4.336 4.170 0.000 0.000 0.287 169 I C -0.016 175.991 176.117 -0.183 0.000 1.012 169 I CA -0.603 60.592 61.300 -0.174 0.000 1.195 169 I CB 0.507 38.374 38.000 -0.221 0.000 1.350 169 I HN 0.359 nan 8.210 nan 0.000 0.464 170 H N 5.895 124.924 119.070 -0.068 0.000 2.580 170 H HA 0.432 4.988 4.556 0.000 0.000 0.322 170 H C -0.665 174.623 175.328 -0.066 0.000 1.082 170 H CA -0.467 55.548 56.048 -0.055 0.000 1.383 170 H CB 2.083 31.819 29.762 -0.043 0.000 1.450 170 H HN 0.237 nan 8.280 nan 0.000 0.505 171 V N 5.942 125.875 119.914 0.033 0.000 2.482 171 V HA 0.183 4.303 4.120 0.000 0.000 0.295 171 V C -2.312 173.783 176.094 0.000 0.000 1.026 171 V CA -1.933 60.361 62.300 -0.011 0.000 0.856 171 V CB 1.853 33.658 31.823 -0.030 0.000 1.001 171 V HN 0.639 nan 8.190 nan 0.000 0.424 172 P HA 0.314 nan 4.420 nan 0.000 0.271 172 P C -0.661 176.638 177.300 -0.001 0.000 1.226 172 P CA 0.100 63.201 63.100 0.002 0.000 0.765 172 P CB 1.138 32.840 31.700 0.003 0.000 0.835 173 V N 1.239 121.153 119.914 -0.001 0.000 3.078 173 V HA 0.456 4.576 4.120 0.000 0.000 0.311 173 V C 0.906 176.996 176.094 -0.007 0.000 1.138 173 V CA -0.693 61.603 62.300 -0.005 0.000 1.007 173 V CB 1.759 33.575 31.823 -0.012 0.000 1.045 173 V HN 0.286 nan 8.190 nan 0.000 0.432 174 V N -1.166 118.743 119.914 -0.009 0.000 3.354 174 V HA 0.812 4.932 4.120 0.000 0.000 0.258 174 V C 0.736 176.821 176.094 -0.015 0.000 1.159 174 V CA 0.961 63.255 62.300 -0.010 0.000 1.125 174 V CB -0.329 31.490 31.823 -0.007 0.000 0.774 174 V HN 2.064 nan 8.190 nan 0.000 0.464 175 A N -0.236 122.571 122.820 -0.021 0.000 2.605 175 A HA 0.726 5.046 4.320 0.000 0.000 0.294 175 A C -1.057 176.504 177.584 -0.037 0.000 1.062 175 A CA -0.901 51.119 52.037 -0.029 0.000 0.682 175 A CB 1.367 20.349 19.000 -0.030 0.000 1.278 175 A HN 0.257 nan 8.150 nan 0.000 0.410 176 K N 1.389 121.763 120.400 -0.042 0.000 2.367 176 K HA 0.601 4.921 4.320 0.000 0.000 0.263 176 K C -1.324 175.232 176.600 -0.074 0.000 1.000 176 K CA -0.089 56.167 56.287 -0.051 0.000 0.891 176 K CB 1.632 34.109 32.500 -0.039 0.000 1.117 176 K HN 0.568 nan 8.250 nan 0.000 0.443 177 I N 5.267 125.776 120.570 -0.102 0.000 2.336 177 I HA 0.268 4.438 4.170 0.000 0.000 0.292 177 I C -2.165 173.837 176.117 -0.191 0.000 0.991 177 I CA -2.530 58.680 61.300 -0.149 0.000 1.227 177 I CB 1.416 39.316 38.000 -0.166 0.000 1.366 177 I HN 0.312 nan 8.210 nan 0.000 0.466 178 P HA 0.117 nan 4.420 nan 0.000 0.274 178 P C 0.377 177.467 177.300 -0.350 0.000 1.231 178 P CA -0.300 62.631 63.100 -0.282 0.000 0.790 178 P CB 0.976 32.421 31.700 -0.426 0.000 0.951 179 A N 2.735 125.441 122.820 -0.191 0.000 1.927 179 A HA -0.261 4.059 4.320 0.000 0.000 0.220 179 A C 1.920 179.448 177.584 -0.094 0.000 1.185 179 A CA 1.999 53.925 52.037 -0.184 0.000 0.639 179 A CB -1.915 17.270 19.000 0.309 0.000 0.820 179 A HN 0.812 nan 8.150 nan 0.000 0.451 180 H N -2.281 116.791 119.070 0.004 0.000 2.521 180 H HA 0.046 4.602 4.556 0.000 0.000 0.286 180 H C 1.283 176.603 175.328 -0.013 0.000 1.034 180 H CA 1.203 57.253 56.048 0.004 0.000 1.278 180 H CB -0.439 29.318 29.762 -0.008 0.000 1.386 180 H HN 0.372 nan 8.280 nan 0.000 0.567 181 M N 0.815 120.228 119.600 -0.312 0.000 2.618 181 M HA 0.135 4.615 4.480 0.000 0.000 0.240 181 M C 0.189 176.412 176.300 -0.128 0.000 1.123 181 M CA 0.260 55.457 55.300 -0.171 0.000 1.060 181 M CB -0.180 32.282 32.600 -0.229 0.000 1.535 181 M HN 0.173 nan 8.290 nan 0.000 0.507 182 M N -0.417 119.109 119.600 -0.124 0.000 2.233 182 M HA 0.463 4.943 4.480 0.000 0.000 0.355 182 M C 0.995 177.325 176.300 0.051 0.000 1.191 182 M CA -0.098 55.144 55.300 -0.097 0.000 1.101 182 M CB 0.843 33.373 32.600 -0.116 0.000 1.592 182 M HN 0.145 nan 8.290 nan 0.000 0.461 183 G N 0.727 109.548 108.800 0.035 0.000 3.054 183 G HA2 0.166 4.126 3.960 0.000 0.000 0.201 183 G HA3 0.166 4.126 3.960 0.000 0.000 0.201 183 G C -0.500 174.453 174.900 0.088 0.000 1.694 183 G CA -0.245 44.890 45.100 0.058 0.000 0.742 183 G HN 0.602 nan 8.290 nan 0.000 0.790 184 S N 0.463 116.141 115.700 -0.037 0.000 2.673 184 S HA 0.385 4.855 4.470 0.000 0.000 0.308 184 S C 1.322 176.004 174.600 0.136 0.000 1.246 184 S CA 1.661 59.827 58.200 -0.057 0.000 1.077 184 S CB -0.209 62.760 63.200 -0.385 0.000 0.814 184 S HN 2.093 nan 8.310 nan 0.000 0.503 185 G N 4.374 113.257 108.800 0.137 0.000 2.278 185 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 185 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 185 G C 0.233 175.174 174.900 0.068 0.000 1.000 185 G CA -0.217 44.976 45.100 0.154 0.000 0.635 185 G HN 0.759 nan 8.290 nan 0.000 0.495 186 I N 1.943 122.594 120.570 0.135 0.000 2.919 186 I HA 0.264 4.434 4.170 0.000 0.000 0.303 186 I C 1.819 177.926 176.117 -0.016 0.000 1.221 186 I CA 2.197 63.516 61.300 0.031 0.000 1.444 186 I CB 0.355 38.432 38.000 0.128 0.000 1.331 186 I HN 1.224 nan 8.210 nan 0.000 0.572 187 G N 4.031 112.789 108.800 -0.071 0.000 2.176 187 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 187 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 187 G C 0.448 175.323 174.900 -0.041 0.000 0.979 187 G CA -0.058 45.015 45.100 -0.046 0.000 0.641 187 G HN 1.073 nan 8.290 nan 0.000 0.530 188 A N 0.338 123.125 122.820 -0.054 0.000 2.520 188 A HA 0.639 4.959 4.320 0.000 0.000 0.235 188 A C 1.765 179.327 177.584 -0.037 0.000 1.065 188 A CA 1.519 53.535 52.037 -0.035 0.000 0.764 188 A CB 0.393 19.375 19.000 -0.030 0.000 1.002 188 A HN 1.420 nan 8.150 nan 0.000 0.502 189 S N 0.511 116.201 115.700 -0.017 0.000 2.383 189 S HA -0.058 4.413 4.470 0.000 0.000 0.229 189 S C 0.957 175.558 174.600 0.001 0.000 1.030 189 S CA 1.719 59.915 58.200 -0.006 0.000 1.002 189 S CB -0.241 62.959 63.200 -0.000 0.000 0.829 189 S HN 1.335 nan 8.310 nan 0.000 0.467 190 S N -0.663 115.033 115.700 -0.008 0.000 2.614 190 S HA 0.438 4.909 4.470 0.000 0.000 0.275 190 S C 0.635 175.216 174.600 -0.032 0.000 1.161 190 S CA -0.072 58.125 58.200 -0.006 0.000 0.969 190 S CB 1.635 64.842 63.200 0.012 0.000 1.059 190 S HN 0.402 nan 8.310 nan 0.000 0.482 191 S N 3.622 119.287 115.700 -0.058 0.000 2.507 191 S HA -0.000 4.470 4.470 0.000 0.000 0.235 191 S C 1.694 176.274 174.600 -0.033 0.000 0.988 191 S CA 0.708 58.867 58.200 -0.068 0.000 0.944 191 S CB -0.368 62.773 63.200 -0.099 0.000 0.762 191 S HN 0.986 nan 8.310 nan 0.000 0.526 192 A N 1.516 124.320 122.820 -0.027 0.000 2.206 192 A HA 0.215 4.535 4.320 0.000 0.000 0.211 192 A C 2.010 179.598 177.584 0.007 0.000 1.158 192 A CA 0.892 52.920 52.037 -0.015 0.000 0.761 192 A CB -0.404 18.586 19.000 -0.017 0.000 0.801 192 A HN 0.794 nan 8.150 nan 0.000 0.473 193 S N -2.802 112.906 115.700 0.013 0.000 2.819 193 S HA 0.399 4.869 4.470 0.000 0.000 0.249 193 S C 0.151 174.777 174.600 0.043 0.000 1.030 193 S CA 0.358 58.575 58.200 0.027 0.000 1.052 193 S CB 0.045 63.256 63.200 0.020 0.000 1.017 193 S HN 0.318 nan 8.310 nan 0.000 0.576 194 T N 2.063 116.649 114.554 0.054 0.000 2.802 194 T HA 0.446 4.796 4.350 0.000 0.000 0.311 194 T C -2.326 172.452 174.700 0.131 0.000 1.405 194 T CA -0.553 61.603 62.100 0.093 0.000 1.016 194 T CB 1.638 70.551 68.868 0.075 0.000 1.352 194 T HN 0.359 nan 8.240 nan 0.000 0.498 195 D N 0.845 121.368 120.400 0.205 0.000 2.437 195 D HA 0.505 5.145 4.640 0.000 0.000 0.259 195 D C -0.503 176.003 176.300 0.343 0.000 1.118 195 D CA -0.392 53.756 54.000 0.248 0.000 1.017 195 D CB 0.879 41.813 40.800 0.225 0.000 1.120 195 D HN 0.794 nan 8.370 nan 0.000 0.541 196 Y N -2.915 117.433 120.300 0.080 0.000 2.625 196 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 196 Y C -1.617 174.304 175.900 0.035 0.000 1.123 196 Y CA -1.384 56.766 58.100 0.082 0.000 1.046 196 Y CB 1.465 39.971 38.460 0.077 0.000 1.299 196 Y HN 0.028 nan 8.280 nan 0.000 0.464 197 D N 2.344 122.743 120.400 -0.002 0.000 2.198 197 D HA 0.370 5.010 4.640 0.000 0.000 0.245 197 D C -0.476 175.702 176.300 -0.203 0.000 1.079 197 D CA -0.076 53.870 54.000 -0.089 0.000 0.854 197 D CB 1.867 42.686 40.800 0.031 0.000 1.148 197 D HN 0.544 nan 8.370 nan 0.000 0.456 198 I N 2.574 123.021 120.570 -0.206 0.000 2.379 198 I HA 0.073 4.243 4.170 0.000 0.000 0.290 198 I C 1.090 177.166 176.117 -0.069 0.000 1.063 198 I CA -0.197 61.006 61.300 -0.160 0.000 1.351 198 I CB 0.403 38.322 38.000 -0.135 0.000 1.410 198 I HN 0.273 nan 8.210 nan 0.000 0.505 199 M N 5.453 125.029 119.600 -0.040 0.000 3.242 199 M HA 0.551 5.031 4.480 0.000 0.000 0.250 199 M C 0.004 176.332 176.300 0.047 0.000 1.239 199 M CA -0.266 55.043 55.300 0.016 0.000 1.205 199 M CB 0.057 32.670 32.600 0.022 0.000 1.189 199 M HN 0.467 nan 8.290 nan 0.000 0.531 200 A N 0.474 123.335 122.820 0.069 0.000 2.289 200 A HA 0.587 4.908 4.320 0.000 0.000 0.298 200 A C 0.882 178.571 177.584 0.176 0.000 1.208 200 A CA -0.716 51.377 52.037 0.093 0.000 0.845 200 A CB 0.611 19.660 19.000 0.080 0.000 1.125 200 A HN 0.611 nan 8.150 nan 0.000 0.517 201 S N 2.116 117.890 115.700 0.123 0.000 2.428 201 S HA -0.009 4.461 4.470 0.000 0.000 0.230 201 S C 0.697 175.387 174.600 0.149 0.000 1.014 201 S CA 0.746 59.041 58.200 0.158 0.000 0.957 201 S CB -0.170 63.079 63.200 0.083 0.000 0.784 201 S HN 0.792 nan 8.310 nan 0.000 0.499 202 N N -0.100 118.558 118.700 -0.071 0.000 2.242 202 N HA 0.281 5.021 4.740 0.000 0.000 0.292 202 N C -2.616 172.580 175.510 -0.524 0.000 1.125 202 N CA -1.554 51.262 53.050 -0.390 0.000 0.783 202 N CB 1.963 40.327 38.487 -0.204 0.000 1.558 202 N HN -0.179 nan 8.380 nan 0.000 0.472 203 P HA -0.071 nan 4.420 nan 0.000 0.218 203 P C 0.606 177.771 177.300 -0.225 0.000 1.149 203 P CA 1.380 64.195 63.100 -0.474 0.000 0.817 203 P CB 0.586 32.026 31.700 -0.432 0.000 0.785 204 E N -0.123 119.955 120.200 -0.204 0.000 2.204 204 E HA -0.161 4.189 4.350 0.000 0.000 0.195 204 E C 1.631 178.180 176.600 -0.085 0.000 0.990 204 E CA 1.019 57.347 56.400 -0.120 0.000 0.821 204 E CB -0.763 28.873 29.700 -0.107 0.000 0.750 204 E HN 0.282 nan 8.360 nan 0.000 0.477 205 D N -0.045 120.302 120.400 -0.089 0.000 2.263 205 D HA -0.116 4.525 4.640 0.000 0.000 0.208 205 D C 1.175 177.454 176.300 -0.036 0.000 0.971 205 D CA 0.856 54.829 54.000 -0.044 0.000 0.867 205 D CB 0.088 40.871 40.800 -0.029 0.000 0.929 205 D HN 0.267 nan 8.370 nan 0.000 0.492 206 L N -0.733 120.456 121.223 -0.056 0.000 2.653 206 L HA 0.286 4.626 4.340 0.000 0.000 0.231 206 L C 1.313 178.155 176.870 -0.046 0.000 1.153 206 L CA 0.015 54.825 54.840 -0.050 0.000 0.933 206 L CB 0.081 42.111 42.059 -0.048 0.000 1.175 206 L HN -0.024 nan 8.230 nan 0.000 0.473 207 G N 1.191 109.963 108.800 -0.046 0.000 2.160 207 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 207 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 207 G C 0.126 175.001 174.900 -0.042 0.000 1.008 207 G CA 0.361 45.438 45.100 -0.039 0.000 0.724 207 G HN 0.337 nan 8.290 nan 0.000 0.514 208 V N -4.527 115.354 119.914 -0.055 0.000 3.040 208 V HA 0.944 5.064 4.120 0.000 0.000 0.312 208 V C 0.963 177.016 176.094 -0.070 0.000 1.115 208 V CA -0.112 62.157 62.300 -0.051 0.000 0.998 208 V CB 1.343 33.143 31.823 -0.039 0.000 1.042 208 V HN 1.260 nan 8.190 nan 0.000 0.433 209 A N 0.922 123.707 122.820 -0.058 0.000 2.072 209 A HA 0.310 4.630 4.320 0.000 0.000 0.216 209 A C 0.664 178.203 177.584 -0.076 0.000 1.156 209 A CA 1.666 53.663 52.037 -0.067 0.000 0.701 209 A CB -0.496 18.476 19.000 -0.047 0.000 0.816 209 A HN 1.086 nan 8.150 nan 0.000 0.458 210 D N -2.739 117.631 120.400 -0.050 0.000 2.623 210 D HA 0.515 5.155 4.640 0.000 0.000 0.241 210 D C -1.807 174.513 176.300 0.033 0.000 1.241 210 D CA -0.359 53.632 54.000 -0.014 0.000 0.788 210 D CB 1.390 42.194 40.800 0.006 0.000 1.413 210 D HN 0.017 nan 8.370 nan 0.000 0.429 211 L N 1.550 122.853 121.223 0.133 0.000 2.409 211 L HA 0.577 4.918 4.340 0.000 0.000 0.272 211 L C -1.129 175.826 176.870 0.141 0.000 0.980 211 L CA -0.324 54.601 54.840 0.141 0.000 0.826 211 L CB 1.583 43.775 42.059 0.220 0.000 1.268 211 L HN 0.335 nan 8.230 nan 0.000 0.407 212 K N 4.887 125.331 120.400 0.073 0.000 2.156 212 K HA 0.568 4.888 4.320 0.000 0.000 0.254 212 K C -0.951 175.667 176.600 0.030 0.000 0.950 212 K CA -0.780 55.545 56.287 0.062 0.000 0.849 212 K CB 1.565 34.091 32.500 0.042 0.000 1.100 212 K HN 0.537 nan 8.250 nan 0.000 0.434 213 L N 2.053 123.299 121.223 0.038 0.000 2.628 213 L HA -0.064 4.276 4.340 0.000 0.000 0.274 213 L C 1.313 178.184 176.870 0.002 0.000 1.209 213 L CA 0.938 55.785 54.840 0.011 0.000 0.930 213 L CB -0.352 41.724 42.059 0.029 0.000 1.183 213 L HN 1.132 nan 8.230 nan 0.000 0.492 214 G N 1.616 110.409 108.800 -0.011 0.000 2.194 214 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 214 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 214 G C 0.093 174.987 174.900 -0.011 0.000 0.987 214 G CA -0.291 44.801 45.100 -0.014 0.000 0.635 214 G HN 0.603 nan 8.290 nan 0.000 0.520 215 D N 0.425 120.819 120.400 -0.010 0.000 2.399 215 D HA 0.450 5.090 4.640 0.000 0.000 0.241 215 D C 0.906 177.203 176.300 -0.005 0.000 1.133 215 D CA 0.216 54.213 54.000 -0.006 0.000 0.890 215 D CB 0.777 41.575 40.800 -0.003 0.000 1.201 215 D HN 0.346 nan 8.370 nan 0.000 0.432 216 I N 2.005 122.576 120.570 0.003 0.000 2.331 216 I HA 0.218 4.388 4.170 0.000 0.000 0.292 216 I C 0.194 176.306 176.117 -0.008 0.000 0.998 216 I CA -0.690 60.612 61.300 0.003 0.000 1.267 216 I CB 1.161 39.170 38.000 0.014 0.000 1.386 216 I HN 0.056 nan 8.210 nan 0.000 0.476 217 V N 3.005 122.909 119.914 -0.017 0.000 3.001 217 V HA 0.950 5.070 4.120 0.000 0.000 0.314 217 V C -0.197 175.880 176.094 -0.029 0.000 1.099 217 V CA -0.785 61.497 62.300 -0.029 0.000 0.989 217 V CB 1.700 33.494 31.823 -0.048 0.000 1.040 217 V HN 0.746 nan 8.190 nan 0.000 0.434 218 A N 3.379 126.178 122.820 -0.036 0.000 2.312 218 A HA 0.896 5.217 4.320 0.000 0.000 0.326 218 A C -0.498 177.052 177.584 -0.058 0.000 1.172 218 A CA -0.740 51.276 52.037 -0.035 0.000 0.821 218 A CB 0.654 19.634 19.000 -0.033 0.000 1.166 218 A HN 0.915 nan 8.150 nan 0.000 0.493 219 I N 2.028 122.567 120.570 -0.050 0.000 2.355 219 I HA 0.189 4.359 4.170 0.000 0.000 0.288 219 I C -0.026 176.052 176.117 -0.065 0.000 0.999 219 I CA -0.180 61.065 61.300 -0.091 0.000 1.163 219 I CB 1.674 39.622 38.000 -0.086 0.000 1.316 219 I HN 0.707 nan 8.210 nan 0.000 0.454 220 Q N 5.335 125.082 119.800 -0.088 0.000 2.314 220 Q HA 0.109 4.450 4.340 0.000 0.000 0.258 220 Q C -0.345 175.642 176.000 -0.021 0.000 0.954 220 Q CA -0.123 55.651 55.803 -0.047 0.000 0.890 220 Q CB 0.610 29.324 28.738 -0.040 0.000 1.210 220 Q HN 0.533 nan 8.270 nan 0.000 0.410 221 D N 0.994 121.387 120.400 -0.011 0.000 2.945 221 D HA -0.194 4.446 4.640 0.000 0.000 0.225 221 D C -0.769 175.580 176.300 0.082 0.000 1.158 221 D CA 1.161 55.120 54.000 -0.068 0.000 0.805 221 D CB -1.292 39.445 40.800 -0.106 0.000 1.098 221 D HN 0.617 nan 8.370 nan 0.000 0.426 222 H N 0.111 119.155 119.070 -0.043 0.000 2.529 222 H HA 0.375 4.932 4.556 0.000 0.000 0.348 222 H C -0.490 174.830 175.328 -0.013 0.000 1.079 222 H CA -0.861 55.194 56.048 0.013 0.000 1.198 222 H CB 1.736 31.574 29.762 0.127 0.000 1.521 222 H HN -0.050 nan 8.280 nan 0.000 0.514 223 D N 1.999 122.408 120.400 0.015 0.000 2.193 223 D HA 0.098 4.738 4.640 0.000 0.000 0.244 223 D C -0.104 176.164 176.300 -0.053 0.000 1.064 223 D CA -0.445 53.540 54.000 -0.025 0.000 0.845 223 D CB 0.865 41.637 40.800 -0.046 0.000 1.148 223 D HN 0.431 nan 8.370 nan 0.000 0.464 224 N N 2.505 121.168 118.700 -0.061 0.000 2.416 224 N HA 0.058 4.798 4.740 0.000 0.000 0.267 224 N C 0.323 175.723 175.510 -0.182 0.000 1.294 224 N CA -0.058 52.929 53.050 -0.106 0.000 0.891 224 N CB 1.033 39.486 38.487 -0.056 0.000 1.238 224 N HN 0.276 nan 8.380 nan 0.000 0.508 225 S N -0.132 115.418 115.700 -0.249 0.000 2.383 225 S HA -0.020 4.450 4.470 0.000 0.000 0.227 225 S C 0.754 174.784 174.600 -0.950 0.000 1.026 225 S CA 1.255 59.116 58.200 -0.566 0.000 0.981 225 S CB 0.123 62.956 63.200 -0.611 0.000 0.818 225 S HN 0.417 nan 8.310 nan 0.000 0.472 226 Y N 0.430 120.699 120.300 -0.051 0.000 3.057 226 Y HA 0.498 5.048 4.550 0.000 0.000 0.148 226 Y C 1.673 177.535 175.900 -0.064 0.000 0.877 226 Y CA -0.550 57.520 58.100 -0.050 0.000 1.833 226 Y CB -0.883 37.551 38.460 -0.042 0.000 1.278 226 Y HN 0.184 nan 8.280 nan 0.000 0.357 227 G N 0.839 109.695 108.800 0.094 0.000 2.606 227 G HA2 0.401 4.361 3.960 0.000 0.000 0.252 227 G HA3 0.401 4.361 3.960 0.000 0.000 0.252 227 G C -0.885 173.954 174.900 -0.103 0.000 1.206 227 G CA -0.337 44.756 45.100 -0.012 0.000 0.861 227 G HN 0.052 nan 8.290 nan 0.000 0.561 228 V N 0.932 120.741 119.914 -0.175 0.000 2.530 228 V HA 0.499 4.619 4.120 0.000 0.000 0.282 228 V C 1.315 177.186 176.094 -0.373 0.000 1.048 228 V CA 1.160 63.247 62.300 -0.355 0.000 0.997 228 V CB 0.541 32.074 31.823 -0.483 0.000 0.987 228 V HN 1.756 nan 8.190 nan 0.000 0.477 229 G N 3.835 112.381 108.800 -0.424 0.000 2.182 229 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 229 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 229 G C 0.066 174.655 174.900 -0.518 0.000 1.042 229 G CA 0.259 45.089 45.100 -0.451 0.000 0.775 229 G HN 0.909 nan 8.290 nan 0.000 0.501 230 K N 0.347 120.555 120.400 -0.320 0.000 2.402 230 K HA 0.351 4.671 4.320 0.000 0.000 0.285 230 K C 0.437 176.898 176.600 -0.232 0.000 1.054 230 K CA -0.712 55.457 56.287 -0.197 0.000 1.001 230 K CB -0.134 32.312 32.500 -0.090 0.000 0.946 230 K HN 0.373 nan 8.250 nan 0.000 0.473 231 Y N 5.033 125.208 120.300 -0.209 0.000 2.544 231 Y HA 0.142 4.692 4.550 0.000 0.000 0.330 231 Y C -0.306 175.605 175.900 0.020 0.000 1.136 231 Y CA 0.337 58.430 58.100 -0.012 0.000 1.417 231 Y CB 0.468 38.970 38.460 0.069 0.000 1.229 231 Y HN 0.651 nan 8.280 nan 0.000 0.532 232 R N 5.823 125.914 120.500 -0.682 0.000 2.523 232 R HA 0.217 4.557 4.340 0.000 0.000 0.278 232 R C -1.551 174.400 176.300 -0.582 0.000 1.150 232 R CA -1.021 54.762 56.100 -0.529 0.000 0.987 232 R CB 0.999 31.178 30.300 -0.201 0.000 1.232 232 R HN 0.676 nan 8.270 nan 0.000 0.424 233 K N 2.186 122.284 120.400 -0.503 0.000 2.436 233 K HA 0.209 4.530 4.320 0.000 0.000 0.282 233 K C 0.828 177.343 176.600 -0.142 0.000 1.044 233 K CA 1.899 58.028 56.287 -0.263 0.000 1.028 233 K CB 0.447 32.915 32.500 -0.053 0.000 0.919 233 K HN 0.781 nan 8.250 nan 0.000 0.474 234 G N 2.108 110.843 108.800 -0.107 0.000 2.232 234 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 234 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 234 G C 0.193 175.053 174.900 -0.066 0.000 0.996 234 G CA -0.114 44.946 45.100 -0.066 0.000 0.626 234 G HN 0.930 nan 8.290 nan 0.000 0.509 235 A N -0.252 122.515 122.820 -0.089 0.000 2.351 235 A HA 0.753 5.073 4.320 0.000 0.000 0.257 235 A C 0.129 177.692 177.584 -0.036 0.000 1.087 235 A CA 0.549 52.550 52.037 -0.059 0.000 0.798 235 A CB 1.223 20.186 19.000 -0.062 0.000 1.033 235 A HN 1.241 nan 8.150 nan 0.000 0.488 236 V N 1.123 121.025 119.914 -0.021 0.000 2.760 236 V HA 0.572 4.692 4.120 0.000 0.000 0.309 236 V C -0.085 176.012 176.094 0.005 0.000 1.077 236 V CA -0.442 61.851 62.300 -0.012 0.000 0.910 236 V CB 2.150 33.956 31.823 -0.028 0.000 1.008 236 V HN 0.957 nan 8.190 nan 0.000 0.424 237 S N 4.493 120.208 115.700 0.025 0.000 2.566 237 S HA 0.759 5.229 4.470 0.000 0.000 0.298 237 S C -0.983 173.630 174.600 0.022 0.000 1.083 237 S CA -0.588 57.634 58.200 0.036 0.000 0.978 237 S CB 1.777 65.034 63.200 0.095 0.000 1.073 237 S HN 0.476 nan 8.310 nan 0.000 0.491 238 I N 1.859 122.443 120.570 0.023 0.000 2.509 238 I HA 0.706 4.876 4.170 0.000 0.000 0.293 238 I C 0.532 176.667 176.117 0.030 0.000 1.020 238 I CA -0.230 61.080 61.300 0.017 0.000 1.088 238 I CB 1.169 39.179 38.000 0.018 0.000 1.267 238 I HN 0.808 nan 8.210 nan 0.000 0.430 239 G N 4.451 113.263 108.800 0.019 0.000 2.708 239 G HA2 0.662 4.622 3.960 0.000 0.000 0.289 239 G HA3 0.662 4.622 3.960 0.000 0.000 0.289 239 G C -1.771 173.133 174.900 0.007 0.000 1.416 239 G CA -0.428 44.686 45.100 0.023 0.000 0.829 239 G HN 0.265 nan 8.290 nan 0.000 0.480 240 V N 0.380 120.299 119.914 0.008 0.000 2.495 240 V HA 0.423 4.543 4.120 0.000 0.000 0.298 240 V C 0.208 176.286 176.094 -0.026 0.000 1.031 240 V CA -0.753 61.546 62.300 -0.001 0.000 0.871 240 V CB 1.597 33.428 31.823 0.014 0.000 0.988 240 V HN 0.581 nan 8.190 nan 0.000 0.432 241 V N 5.792 125.679 119.914 -0.044 0.000 2.521 241 V HA 0.117 4.238 4.120 0.000 0.000 0.286 241 V C 0.985 177.034 176.094 -0.075 0.000 1.034 241 V CA 0.663 62.912 62.300 -0.085 0.000 1.045 241 V CB 1.216 32.991 31.823 -0.079 0.000 0.974 241 V HN 0.867 nan 8.190 nan 0.000 0.480 242 V N 1.520 121.362 119.914 -0.120 0.000 3.539 242 V HA 0.404 4.524 4.120 0.000 0.000 0.262 242 V C 0.315 176.399 176.094 -0.016 0.000 1.381 242 V CA 0.776 63.047 62.300 -0.048 0.000 1.060 242 V CB -0.317 31.510 31.823 0.008 0.000 0.842 242 V HN 1.024 nan 8.190 nan 0.000 0.445 243 H N -0.384 118.630 119.070 -0.092 0.000 2.990 243 H HA 0.824 5.380 4.556 0.000 0.000 0.343 243 H C -0.151 175.089 175.328 -0.146 0.000 1.270 243 H CA -0.216 55.759 56.048 -0.122 0.000 1.118 243 H CB 1.016 30.670 29.762 -0.180 0.000 1.861 243 H HN 0.237 nan 8.280 nan 0.000 0.544 244 S N 0.897 116.665 115.700 0.113 0.000 2.634 244 S HA 0.646 5.116 4.470 0.000 0.000 0.261 244 S C 0.639 175.203 174.600 -0.060 0.000 1.271 244 S CA -0.456 57.736 58.200 -0.013 0.000 0.985 244 S CB 0.412 63.621 63.200 0.015 0.000 0.968 244 S HN 1.097 nan 8.310 nan 0.000 0.568 245 A N -0.163 122.513 122.820 -0.239 0.000 2.429 245 A HA 0.489 4.809 4.320 0.000 0.000 0.242 245 A C 0.293 177.792 177.584 -0.141 0.000 1.088 245 A CA -0.396 51.476 52.037 -0.275 0.000 0.784 245 A CB -0.826 17.919 19.000 -0.425 0.000 1.038 245 A HN 0.976 nan 8.150 nan 0.000 0.501 246 C N -0.769 118.457 119.300 -0.123 0.000 2.889 246 C HA 0.564 5.024 4.460 0.000 0.000 0.307 246 C C 1.634 176.617 174.990 -0.011 0.000 1.251 246 C CA 0.065 58.993 59.018 -0.149 0.000 1.593 246 C CB 1.435 28.969 27.740 -0.343 0.000 2.104 246 C HN 0.986 nan 8.230 nan 0.000 0.476 247 V N -0.773 119.151 119.914 0.016 0.000 3.471 247 V HA 0.169 4.289 4.120 0.000 0.000 0.258 247 V C 0.753 176.889 176.094 0.070 0.000 1.192 247 V CA 0.738 63.070 62.300 0.054 0.000 1.116 247 V CB -0.432 31.426 31.823 0.059 0.000 0.792 247 V HN 0.691 nan 8.190 nan 0.000 0.459 248 S N 1.112 116.860 115.700 0.081 0.000 2.672 248 S HA 0.778 5.248 4.470 0.000 0.000 0.276 248 S C 0.448 175.160 174.600 0.187 0.000 1.207 248 S CA 0.083 58.354 58.200 0.120 0.000 1.002 248 S CB 1.350 64.611 63.200 0.101 0.000 0.998 248 S HN 0.886 nan 8.310 nan 0.000 0.542 249 A N 0.586 123.509 122.820 0.171 0.000 2.488 249 A HA 0.506 4.826 4.320 0.000 0.000 0.249 249 A C 1.414 179.113 177.584 0.190 0.000 1.083 249 A CA 0.276 52.402 52.037 0.148 0.000 0.768 249 A CB -1.128 17.934 19.000 0.104 0.000 1.017 249 A HN 1.765 nan 8.150 nan 0.000 0.496 250 G N 1.430 110.296 108.800 0.110 0.000 2.179 250 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 250 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 250 G C 0.202 175.056 174.900 -0.077 0.000 0.977 250 G CA 0.580 45.690 45.100 0.016 0.000 0.641 250 G HN 1.046 nan 8.290 nan 0.000 0.533 251 H N -0.185 118.932 119.070 0.079 0.000 2.710 251 H HA 0.700 5.256 4.556 0.000 0.000 0.361 251 H C 0.582 175.909 175.328 -0.003 0.000 1.175 251 H CA 0.269 56.359 56.048 0.070 0.000 1.206 251 H CB 1.950 31.767 29.762 0.093 0.000 1.750 251 H HN 0.857 nan 8.280 nan 0.000 0.553 252 G N 0.611 109.465 108.800 0.089 0.000 2.340 252 G HA2 0.149 4.109 3.960 0.000 0.000 0.299 252 G HA3 0.149 4.109 3.960 0.000 0.000 0.299 252 G C -3.203 171.635 174.900 -0.102 0.000 1.291 252 G CA -1.039 44.047 45.100 -0.022 0.000 0.841 252 G HN 0.225 nan 8.290 nan 0.000 0.500 253 P HA 0.319 nan 4.420 nan 0.000 0.264 253 P C 0.590 177.575 177.300 -0.524 0.000 1.193 253 P CA 0.526 63.382 63.100 -0.406 0.000 0.763 253 P CB 0.769 32.273 31.700 -0.326 0.000 0.810 254 G N 2.307 110.464 108.800 -1.071 0.000 2.467 254 G HA2 0.446 4.406 3.960 0.000 0.000 0.257 254 G HA3 0.446 4.406 3.960 0.000 0.000 0.257 254 G C -0.878 173.819 174.900 -0.338 0.000 1.227 254 G CA -0.268 44.430 45.100 -0.671 0.000 0.835 254 G HN 0.356 nan 8.290 nan 0.000 0.556 255 V N 1.960 121.776 119.914 -0.164 0.000 2.540 255 V HA 0.346 4.466 4.120 0.000 0.000 0.302 255 V C -0.139 175.993 176.094 0.063 0.000 1.035 255 V CA -0.718 61.537 62.300 -0.076 0.000 0.873 255 V CB 1.824 33.565 31.823 -0.136 0.000 0.992 255 V HN 0.523 nan 8.190 nan 0.000 0.428 256 V N 5.552 125.501 119.914 0.060 0.000 2.394 256 V HA 0.340 4.460 4.120 0.000 0.000 0.282 256 V C 0.128 176.271 176.094 0.083 0.000 1.031 256 V CA -0.537 61.820 62.300 0.094 0.000 0.881 256 V CB 1.879 33.744 31.823 0.071 0.000 0.982 256 V HN 0.644 nan 8.190 nan 0.000 0.451 257 V N 6.921 126.899 119.914 0.105 0.000 2.572 257 V HA 0.157 4.278 4.120 0.000 0.000 0.291 257 V C 1.086 177.199 176.094 0.031 0.000 1.039 257 V CA 0.424 62.772 62.300 0.080 0.000 1.055 257 V CB 1.058 32.933 31.823 0.087 0.000 0.969 257 V HN 0.895 nan 8.190 nan 0.000 0.482 258 I N 1.546 122.132 120.570 0.027 0.000 4.181 258 I HA 0.485 4.656 4.170 0.000 0.000 0.331 258 I C 0.376 176.491 176.117 -0.003 0.000 1.312 258 I CA 0.403 61.709 61.300 0.010 0.000 1.146 258 I CB 0.503 38.531 38.000 0.046 0.000 1.074 258 I HN 0.577 nan 8.210 nan 0.000 0.402 259 M N 1.019 120.623 119.600 0.007 0.000 2.413 259 M HA 0.498 4.978 4.480 0.000 0.000 0.287 259 M C -1.645 174.646 176.300 -0.015 0.000 1.186 259 M CA -0.181 55.116 55.300 -0.005 0.000 0.927 259 M CB 2.563 35.189 32.600 0.044 0.000 1.715 259 M HN 0.025 nan 8.290 nan 0.000 0.478 260 T N 2.337 116.868 114.554 -0.039 0.000 2.982 260 T HA 0.900 5.251 4.350 0.000 0.000 0.321 260 T C -0.791 173.880 174.700 -0.048 0.000 1.229 260 T CA 0.451 62.528 62.100 -0.039 0.000 1.044 260 T CB 1.827 70.663 68.868 -0.053 0.000 1.184 260 T HN 1.148 nan 8.240 nan 0.000 0.477 261 G N 2.670 111.447 108.800 -0.038 0.000 2.392 261 G HA2 0.395 4.355 3.960 0.000 0.000 0.260 261 G HA3 0.395 4.355 3.960 0.000 0.000 0.260 261 G C -1.823 173.057 174.900 -0.033 0.000 1.226 261 G CA -0.462 44.616 45.100 -0.036 0.000 0.913 261 G HN 0.819 nan 8.290 nan 0.000 0.483 262 D N -0.485 119.897 120.400 -0.030 0.000 2.193 262 D HA 0.424 5.064 4.640 0.000 0.000 0.249 262 D C 1.649 177.926 176.300 -0.038 0.000 1.034 262 D CA 0.078 54.060 54.000 -0.031 0.000 0.902 262 D CB 1.545 42.332 40.800 -0.022 0.000 1.182 262 D HN 0.552 nan 8.370 nan 0.000 0.436 263 E N 0.953 121.129 120.200 -0.039 0.000 2.265 263 E HA -0.212 4.138 4.350 0.000 0.000 0.196 263 E C 1.354 177.925 176.600 -0.049 0.000 0.996 263 E CA 1.104 57.477 56.400 -0.045 0.000 0.832 263 E CB -0.190 29.488 29.700 -0.037 0.000 0.756 263 E HN 0.359 nan 8.360 nan 0.000 0.491 264 S N 0.399 116.077 115.700 -0.038 0.000 2.447 264 S HA -0.080 4.390 4.470 0.000 0.000 0.233 264 S C 1.721 176.294 174.600 -0.045 0.000 1.006 264 S CA 1.037 59.217 58.200 -0.034 0.000 0.957 264 S CB 0.061 63.250 63.200 -0.018 0.000 0.773 264 S HN 0.149 nan 8.310 nan 0.000 0.507 265 K N 0.109 120.478 120.400 -0.051 0.000 2.329 265 K HA 0.477 4.797 4.320 0.000 0.000 0.198 265 K C 0.016 176.546 176.600 -0.116 0.000 1.085 265 K CA 0.237 56.485 56.287 -0.064 0.000 0.961 265 K CB 0.389 32.870 32.500 -0.032 0.000 0.971 265 K HN 0.370 nan 8.250 nan 0.000 0.502 266 I N 2.324 122.833 120.570 -0.103 0.000 2.321 266 I HA 0.226 4.396 4.170 0.000 0.000 0.291 266 I C -0.759 175.280 176.117 -0.129 0.000 0.998 266 I CA -0.478 60.752 61.300 -0.117 0.000 1.227 266 I CB 1.172 39.126 38.000 -0.076 0.000 1.368 266 I HN -0.104 nan 8.210 nan 0.000 0.466 267 L N 8.617 129.729 121.223 -0.185 0.000 2.337 267 L HA 0.421 4.761 4.340 0.000 0.000 0.269 267 L C -2.451 174.359 176.870 -0.101 0.000 1.018 267 L CA -1.834 52.896 54.840 -0.183 0.000 0.876 267 L CB 1.018 42.858 42.059 -0.365 0.000 1.236 267 L HN 0.263 nan 8.230 nan 0.000 0.436 268 P HA 0.184 nan 4.420 nan 0.000 0.276 268 P C -0.815 176.484 177.300 -0.003 0.000 1.230 268 P CA -0.122 62.963 63.100 -0.025 0.000 0.776 268 P CB 0.870 32.554 31.700 -0.026 0.000 0.888 269 E N 1.027 121.236 120.200 0.015 0.000 2.185 269 E HA 0.166 4.516 4.350 0.000 0.000 0.261 269 E C -0.661 175.945 176.600 0.010 0.000 0.879 269 E CA -0.608 55.808 56.400 0.026 0.000 0.756 269 E CB 1.071 30.806 29.700 0.057 0.000 1.152 269 E HN 0.378 nan 8.360 nan 0.000 0.416 270 E N 3.433 123.635 120.200 0.004 0.000 2.257 270 E HA 0.234 4.585 4.350 0.000 0.000 0.278 270 E C -0.576 176.023 176.600 -0.002 0.000 1.049 270 E CA -0.499 55.899 56.400 -0.003 0.000 0.876 270 E CB 0.561 30.256 29.700 -0.007 0.000 1.035 270 E HN 0.303 nan 8.360 nan 0.000 0.419 271 V N 1.750 121.662 119.914 -0.003 0.000 3.155 271 V HA 0.380 4.500 4.120 0.000 0.000 0.313 271 V C 0.971 177.061 176.094 -0.006 0.000 1.162 271 V CA -0.519 61.779 62.300 -0.004 0.000 1.048 271 V CB 1.757 33.580 31.823 -0.001 0.000 1.092 271 V HN 0.787 nan 8.190 nan 0.000 0.447 272 E N 0.820 121.015 120.200 -0.008 0.000 2.112 272 E HA -0.010 4.340 4.350 0.000 0.000 0.190 272 E C 0.787 177.380 176.600 -0.012 0.000 0.979 272 E CA 0.528 56.922 56.400 -0.011 0.000 0.814 272 E CB 0.568 30.262 29.700 -0.012 0.000 0.762 272 E HN 0.692 nan 8.360 nan 0.000 0.460 273 R N -0.016 120.477 120.500 -0.011 0.000 2.574 273 R HA 0.566 4.906 4.340 0.000 0.000 0.288 273 R C -1.843 174.453 176.300 -0.007 0.000 1.004 273 R CA -0.124 55.967 56.100 -0.016 0.000 0.895 273 R CB 2.189 32.471 30.300 -0.029 0.000 1.191 273 R HN 0.096 nan 8.270 nan 0.000 0.444 274 A N 4.439 127.255 122.820 -0.007 0.000 2.741 274 A HA 0.326 4.646 4.320 0.000 0.000 0.298 274 A C -1.683 175.905 177.584 0.007 0.000 1.153 274 A CA -0.716 51.331 52.037 0.017 0.000 0.816 274 A CB 0.814 19.827 19.000 0.022 0.000 1.396 274 A HN 0.653 nan 8.150 nan 0.000 0.407 275 N N 2.522 121.208 118.700 -0.023 0.000 2.425 275 N HA 0.250 4.990 4.740 0.000 0.000 0.289 275 N C 0.804 176.250 175.510 -0.106 0.000 1.074 275 N CA -0.402 52.615 53.050 -0.055 0.000 0.905 275 N CB 1.747 40.183 38.487 -0.085 0.000 1.586 275 N HN 0.676 nan 8.380 nan 0.000 0.490 276 I N 1.103 121.664 120.570 -0.014 0.000 2.700 276 I HA -0.139 4.031 4.170 0.000 0.000 0.261 276 I C 1.694 177.732 176.117 -0.132 0.000 1.219 276 I CA 1.201 62.524 61.300 0.039 0.000 1.463 276 I CB -0.193 37.840 38.000 0.055 0.000 1.092 276 I HN 0.398 nan 8.210 nan 0.000 0.452 277 S N 1.020 116.609 115.700 -0.186 0.000 2.419 277 S HA -0.188 4.282 4.470 0.000 0.000 0.233 277 S C 1.463 175.880 174.600 -0.305 0.000 1.016 277 S CA 1.250 59.315 58.200 -0.226 0.000 0.974 277 S CB -0.641 62.452 63.200 -0.179 0.000 0.786 277 S HN 0.503 nan 8.310 nan 0.000 0.492 278 D N 0.845 120.957 120.400 -0.480 0.000 2.309 278 D HA -0.058 4.582 4.640 0.000 0.000 0.212 278 D C 0.507 176.424 176.300 -0.637 0.000 0.968 278 D CA 0.994 54.631 54.000 -0.605 0.000 0.882 278 D CB -0.260 40.058 40.800 -0.802 0.000 0.918 278 D HN 0.675 nan 8.370 nan 0.000 0.503 279 Y N -0.328 119.895 120.300 -0.129 0.000 2.531 279 Y HA 0.315 4.865 4.550 0.000 0.000 0.249 279 Y C 0.524 176.273 175.900 -0.251 0.000 1.168 279 Y CA -0.645 57.360 58.100 -0.158 0.000 1.226 279 Y CB 0.015 38.381 38.460 -0.156 0.000 1.177 279 Y HN -0.151 nan 8.280 nan 0.000 0.527 280 L N 0.000 121.110 121.223 -0.188 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 280 L CB 0.000 41.629 42.059 -0.716 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502