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 2ywp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.514 177.584 -0.117 0.000 1.274 2 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 3 V N 3.481 123.327 119.914 -0.114 0.000 2.540 3 V HA 0.192 4.359 4.120 0.078 0.000 0.297 3 V C -1.807 174.153 176.094 -0.223 0.000 1.024 3 V CA -0.149 62.063 62.300 -0.146 0.000 1.105 3 V CB 0.293 32.052 31.823 -0.107 0.000 0.938 3 V HN 0.759 nan 8.190 nan 0.000 0.482 4 P HA 0.312 nan 4.420 nan 0.000 0.271 4 P C -0.007 176.883 177.300 -0.683 0.000 1.218 4 P CA -0.166 62.487 63.100 -0.745 0.000 0.780 4 P CB 0.118 31.087 31.700 -1.219 0.000 0.901 5 F N -0.974 118.935 119.950 -0.069 0.000 2.871 5 F HA -0.231 4.343 4.527 0.078 0.000 0.326 5 F C 1.376 177.093 175.800 -0.137 0.000 0.675 5 F CA 0.782 58.728 58.000 -0.091 0.000 1.188 5 F CB -3.013 35.934 39.000 -0.089 0.000 1.567 5 F HN 0.162 nan 8.300 nan 0.000 0.325 6 V N -2.188 117.702 119.914 -0.041 0.000 2.913 6 V HA -0.080 4.087 4.120 0.078 0.000 0.260 6 V C 1.148 177.142 176.094 -0.166 0.000 1.098 6 V CA 1.948 64.173 62.300 -0.125 0.000 1.121 6 V CB -0.370 31.387 31.823 -0.110 0.000 0.714 6 V HN 0.517 nan 8.190 nan 0.000 0.487 7 E N 1.429 121.591 120.200 -0.063 0.000 2.663 7 E HA 0.264 4.661 4.350 0.078 0.000 0.240 7 E C -0.911 175.712 176.600 0.039 0.000 1.227 7 E CA -0.088 56.330 56.400 0.029 0.000 1.528 7 E CB 0.058 29.799 29.700 0.069 0.000 1.472 7 E HN 0.653 nan 8.360 nan 0.000 0.433 8 D N 1.102 121.414 120.400 -0.147 0.000 2.429 8 D HA 0.089 4.776 4.640 0.078 0.000 0.255 8 D C -0.958 175.247 176.300 -0.158 0.000 1.257 8 D CA -0.395 53.570 54.000 -0.058 0.000 0.890 8 D CB 0.240 41.018 40.800 -0.037 0.000 1.267 8 D HN 0.148 nan 8.370 nan 0.000 0.521 9 W N 1.577 122.883 121.300 0.010 0.000 2.338 9 W HA 0.278 4.986 4.660 0.080 0.000 0.307 9 W C 0.472 176.967 176.519 -0.039 0.000 1.167 9 W CA -0.532 56.801 57.345 -0.020 0.000 1.208 9 W CB 0.746 30.192 29.460 -0.023 0.000 1.228 9 W HN 0.009 nan 8.180 nan 0.000 0.499 10 D N 2.834 123.307 120.400 0.122 0.000 2.210 10 D HA 0.205 4.892 4.640 0.078 0.000 0.249 10 D C -0.370 175.970 176.300 0.066 0.000 1.078 10 D CA -0.554 53.483 54.000 0.062 0.000 0.875 10 D CB 1.665 42.472 40.800 0.011 0.000 1.175 10 D HN 0.073 nan 8.370 nan 0.000 0.440 11 L N 3.076 124.328 121.223 0.048 0.000 2.399 11 L HA 0.066 4.453 4.340 0.078 0.000 0.257 11 L C 1.494 178.378 176.870 0.023 0.000 1.236 11 L CA -0.084 54.777 54.840 0.035 0.000 1.144 11 L CB 0.050 42.135 42.059 0.043 0.000 1.379 11 L HN 0.235 nan 8.230 nan 0.000 0.414 12 V N 0.952 120.872 119.914 0.010 0.000 2.217 12 V HA -0.258 3.909 4.120 0.078 0.000 0.248 12 V C 1.213 177.313 176.094 0.011 0.000 1.050 12 V CA 1.718 64.019 62.300 0.002 0.000 1.007 12 V CB -0.405 31.407 31.823 -0.018 0.000 0.639 12 V HN 0.747 nan 8.190 nan 0.000 0.452 13 Q N -1.119 118.691 119.800 0.017 0.000 2.297 13 Q HA 0.425 4.812 4.340 0.078 0.000 0.269 13 Q C -0.177 175.846 176.000 0.037 0.000 1.051 13 Q CA -0.261 55.560 55.803 0.031 0.000 0.869 13 Q CB 1.514 30.278 28.738 0.044 0.000 1.346 13 Q HN 0.308 nan 8.270 nan 0.000 0.457 14 T N 1.534 116.109 114.554 0.035 0.000 3.471 14 T HA 0.265 4.662 4.350 0.078 0.000 0.355 14 T C 1.093 175.813 174.700 0.034 0.000 1.775 14 T CA -0.141 61.978 62.100 0.032 0.000 1.305 14 T CB -0.696 68.187 68.868 0.025 0.000 1.171 14 T HN 0.545 nan 8.240 nan 0.000 0.776 15 L N 2.261 123.512 121.223 0.047 0.000 1.997 15 L HA -0.000 4.387 4.340 0.078 0.000 0.227 15 L C 1.793 178.672 176.870 0.015 0.000 1.087 15 L CA 1.678 56.546 54.840 0.046 0.000 0.797 15 L CB -0.803 41.294 42.059 0.064 0.000 0.902 15 L HN 0.598 nan 8.230 nan 0.000 0.441 16 G N -1.048 107.753 108.800 0.003 0.000 2.788 16 G HA2 0.615 4.622 3.960 0.078 0.000 0.293 16 G HA3 0.615 4.622 3.960 0.078 0.000 0.293 16 G C -0.933 173.968 174.900 0.001 0.000 1.305 16 G CA -0.177 44.916 45.100 -0.012 0.000 1.005 16 G HN 0.403 nan 8.290 nan 0.000 0.496 17 E N -0.732 119.471 120.200 0.004 0.000 2.931 17 E HA 0.374 4.771 4.350 0.078 0.000 0.327 17 E C 0.075 176.688 176.600 0.023 0.000 1.078 17 E CA -0.653 55.756 56.400 0.016 0.000 0.974 17 E CB 0.082 29.788 29.700 0.010 0.000 1.338 17 E HN 0.783 nan 8.360 nan 0.000 0.395 18 G N 0.558 109.390 108.800 0.053 0.000 3.135 18 G HA2 0.577 4.584 3.960 0.078 0.000 0.159 18 G HA3 0.577 4.584 3.960 0.078 0.000 0.159 18 G C 0.945 175.881 174.900 0.060 0.000 1.244 18 G CA -0.186 44.950 45.100 0.060 0.000 0.965 18 G HN 0.284 nan 8.290 nan 0.000 0.599 19 A N -1.176 121.663 122.820 0.031 0.000 1.948 19 A HA -0.001 4.366 4.320 0.078 0.000 0.220 19 A C 1.927 179.455 177.584 -0.093 0.000 1.177 19 A CA 1.714 53.710 52.037 -0.068 0.000 0.636 19 A CB -0.842 18.062 19.000 -0.161 0.000 0.815 19 A HN 0.558 nan 8.150 nan 0.000 0.449 20 Y N -0.749 119.530 120.300 -0.034 0.000 2.285 20 Y HA 0.179 4.773 4.550 0.073 0.000 0.227 20 Y C 2.224 178.106 175.900 -0.030 0.000 1.003 20 Y CA 1.435 59.517 58.100 -0.030 0.000 1.003 20 Y CB -0.769 37.674 38.460 -0.029 0.000 0.994 20 Y HN 0.381 nan 8.280 nan 0.000 0.500 21 G N -1.753 107.156 108.800 0.181 0.000 3.495 21 G HA2 0.300 4.307 3.960 0.078 0.000 0.178 21 G HA3 0.300 4.307 3.960 0.078 0.000 0.178 21 G C -1.275 173.654 174.900 0.049 0.000 1.262 21 G CA -0.253 44.890 45.100 0.072 0.000 1.096 21 G HN 0.164 nan 8.290 nan 0.000 0.727 22 E N 0.086 120.300 120.200 0.024 0.000 2.263 22 E HA 0.520 4.918 4.350 0.078 0.000 0.268 22 E C -1.765 174.840 176.600 0.008 0.000 0.884 22 E CA -0.465 55.944 56.400 0.015 0.000 0.766 22 E CB 2.573 32.279 29.700 0.010 0.000 1.196 22 E HN 0.158 nan 8.360 nan 0.000 0.416 23 V N 4.691 124.609 119.914 0.005 0.000 2.357 23 V HA 0.302 4.469 4.120 0.078 0.000 0.284 23 V C -0.173 175.932 176.094 0.018 0.000 1.018 23 V CA -0.808 61.493 62.300 0.002 0.000 0.841 23 V CB 1.281 33.096 31.823 -0.015 0.000 0.991 23 V HN 0.593 nan 8.190 nan 0.000 0.437 24 Q N 3.114 122.925 119.800 0.018 0.000 2.266 24 Q HA 0.503 4.890 4.340 0.078 0.000 0.261 24 Q C -0.596 175.421 176.000 0.028 0.000 0.985 24 Q CA -0.989 54.830 55.803 0.026 0.000 0.873 24 Q CB 2.789 31.542 28.738 0.027 0.000 1.306 24 Q HN 0.651 nan 8.270 nan 0.000 0.447 25 L N 1.487 122.736 121.223 0.042 0.000 2.312 25 L HA 0.476 4.863 4.340 0.078 0.000 0.287 25 L C -0.779 176.080 176.870 -0.018 0.000 1.091 25 L CA -0.218 54.640 54.840 0.030 0.000 0.846 25 L CB 0.041 42.118 42.059 0.029 0.000 1.219 25 L HN 0.594 nan 8.230 nan 0.000 0.439 26 A N 5.188 127.995 122.820 -0.022 0.000 2.301 26 A HA 0.692 5.059 4.320 0.078 0.000 0.298 26 A C -0.564 177.107 177.584 0.145 0.000 1.185 26 A CA -0.484 51.579 52.037 0.042 0.000 0.830 26 A CB 0.732 19.719 19.000 -0.021 0.000 1.112 26 A HN 0.561 nan 8.150 nan 0.000 0.508 27 V N 3.191 123.197 119.914 0.153 0.000 2.495 27 V HA 0.226 4.393 4.120 0.078 0.000 0.298 27 V C 0.242 176.376 176.094 0.066 0.000 1.031 27 V CA -0.889 61.481 62.300 0.117 0.000 0.871 27 V CB 1.699 33.514 31.823 -0.014 0.000 0.988 27 V HN 1.004 nan 8.190 nan 0.000 0.432 28 N N 2.934 121.541 118.700 -0.155 0.000 2.513 28 N HA 0.113 4.900 4.740 0.078 0.000 0.268 28 N C 1.180 176.468 175.510 -0.369 0.000 1.180 28 N CA 0.098 52.740 53.050 -0.681 0.000 0.948 28 N CB 0.769 38.530 38.487 -1.209 0.000 1.083 28 N HN 0.633 nan 8.380 nan 0.000 0.455 29 R N 2.437 122.731 120.500 -0.343 0.000 2.073 29 R HA -0.102 4.285 4.340 0.078 0.000 0.234 29 R C 0.958 177.164 176.300 -0.156 0.000 1.134 29 R CA 1.668 57.650 56.100 -0.196 0.000 0.952 29 R CB -0.155 30.052 30.300 -0.156 0.000 0.850 29 R HN 0.529 nan 8.270 nan 0.000 0.433 30 V N -0.111 119.698 119.914 -0.174 0.000 2.326 30 V HA -0.149 4.018 4.120 0.078 0.000 0.238 30 V C 2.506 178.524 176.094 -0.127 0.000 1.038 30 V CA 2.011 64.249 62.300 -0.104 0.000 1.032 30 V CB -0.458 31.319 31.823 -0.078 0.000 0.675 30 V HN 0.619 nan 8.190 nan 0.000 0.467 31 T N -2.667 111.772 114.554 -0.191 0.000 2.857 31 T HA -0.115 4.282 4.350 0.078 0.000 0.266 31 T C 1.076 175.696 174.700 -0.132 0.000 1.048 31 T CA 1.340 63.348 62.100 -0.154 0.000 1.139 31 T CB -0.135 68.626 68.868 -0.179 0.000 0.874 31 T HN 0.605 nan 8.240 nan 0.000 0.455 32 E N 0.024 120.116 120.200 -0.180 0.000 4.217 32 E HA -0.165 4.232 4.350 0.078 0.000 0.365 32 E C 0.008 176.568 176.600 -0.068 0.000 0.647 32 E CA 0.641 56.970 56.400 -0.118 0.000 1.399 32 E CB -1.624 28.032 29.700 -0.073 0.000 1.766 32 E HN 0.856 nan 8.360 nan 0.000 0.394 33 E N 1.045 121.207 120.200 -0.064 0.000 2.558 33 E HA 0.203 4.600 4.350 0.078 0.000 0.255 33 E C -0.124 176.596 176.600 0.200 0.000 0.968 33 E CA 0.590 57.038 56.400 0.079 0.000 0.939 33 E CB 0.472 30.264 29.700 0.153 0.000 0.921 33 E HN 0.284 nan 8.360 nan 0.000 0.477 34 A N 3.815 126.693 122.820 0.097 0.000 2.302 34 A HA 0.567 4.934 4.320 0.078 0.000 0.285 34 A C -0.423 177.204 177.584 0.073 0.000 1.105 34 A CA -0.259 51.773 52.037 -0.008 0.000 0.816 34 A CB 1.043 19.839 19.000 -0.340 0.000 1.067 34 A HN 0.630 nan 8.150 nan 0.000 0.489 35 V N -2.276 117.655 119.914 0.027 0.000 3.178 35 V HA 0.870 5.037 4.120 0.078 0.000 0.302 35 V C -0.210 175.931 176.094 0.078 0.000 1.262 35 V CA -0.487 61.860 62.300 0.077 0.000 1.030 35 V CB 1.139 32.831 31.823 -0.219 0.000 1.074 35 V HN 1.882 nan 8.190 nan 0.000 0.438 36 A N 1.984 124.903 122.820 0.166 0.000 2.309 36 A HA 0.861 5.228 4.320 0.078 0.000 0.298 36 A C -0.471 177.090 177.584 -0.038 0.000 1.165 36 A CA -0.611 51.495 52.037 0.116 0.000 0.821 36 A CB 1.197 20.285 19.000 0.146 0.000 1.102 36 A HN 1.603 nan 8.150 nan 0.000 0.500 37 V N 3.293 123.162 119.914 -0.076 0.000 2.443 37 V HA 0.316 4.483 4.120 0.078 0.000 0.293 37 V C 0.059 176.130 176.094 -0.038 0.000 1.021 37 V CA -0.666 61.544 62.300 -0.150 0.000 0.848 37 V CB 1.458 33.125 31.823 -0.260 0.000 0.998 37 V HN 0.933 nan 8.190 nan 0.000 0.424 38 K N 5.518 125.916 120.400 -0.003 0.000 2.248 38 K HA 0.475 4.842 4.320 0.078 0.000 0.281 38 K C -0.679 175.931 176.600 0.017 0.000 1.054 38 K CA -0.600 55.694 56.287 0.011 0.000 0.903 38 K CB 0.708 33.220 32.500 0.020 0.000 1.077 38 K HN 0.528 nan 8.250 nan 0.000 0.474 39 I N 6.067 126.625 120.570 -0.020 0.000 2.316 39 I HA 0.116 4.334 4.170 0.078 0.000 0.286 39 I C 0.045 176.117 176.117 -0.075 0.000 1.107 39 I CA -0.628 60.605 61.300 -0.111 0.000 1.219 39 I CB 0.461 38.382 38.000 -0.132 0.000 1.455 39 I HN 0.347 nan 8.210 nan 0.000 0.498 40 V N 5.731 125.616 119.914 -0.048 0.000 2.649 40 V HA 0.211 4.378 4.120 0.078 0.000 0.292 40 V C -0.215 175.853 176.094 -0.044 0.000 1.055 40 V CA -0.066 62.233 62.300 -0.002 0.000 1.023 40 V CB 1.884 33.733 31.823 0.044 0.000 0.992 40 V HN 0.713 nan 8.190 nan 0.000 0.480 41 D N 5.990 126.375 120.400 -0.025 0.000 2.472 41 D HA 0.323 5.010 4.640 0.078 0.000 0.234 41 D C -0.027 176.260 176.300 -0.021 0.000 1.088 41 D CA -0.243 53.736 54.000 -0.034 0.000 0.882 41 D CB 0.638 41.419 40.800 -0.032 0.000 1.037 41 D HN 0.504 nan 8.370 nan 0.000 0.520 42 M N 4.620 124.209 119.600 -0.018 0.000 2.618 42 M HA 0.135 4.663 4.480 0.078 0.000 0.322 42 M C 0.515 176.808 176.300 -0.010 0.000 1.471 42 M CA -0.011 55.282 55.300 -0.011 0.000 1.450 42 M CB -0.040 32.558 32.600 -0.004 0.000 1.444 42 M HN 0.252 nan 8.290 nan 0.000 0.471 43 K N 2.991 123.383 120.400 -0.014 0.000 2.450 43 K HA 0.670 5.037 4.320 0.078 0.000 0.248 43 K C 0.649 177.243 176.600 -0.011 0.000 1.056 43 K CA -0.929 55.351 56.287 -0.011 0.000 0.974 43 K CB 1.055 33.547 32.500 -0.014 0.000 1.334 43 K HN 0.643 nan 8.250 nan 0.000 0.516 44 R N -0.697 119.797 120.500 -0.009 0.000 3.773 44 R HA -0.359 4.028 4.340 0.078 0.000 0.455 44 R C 0.207 176.503 176.300 -0.008 0.000 0.245 44 R CA 1.699 57.793 56.100 -0.009 0.000 1.424 44 R CB -2.102 28.191 30.300 -0.012 0.000 0.912 44 R HN 1.068 nan 8.270 nan 0.000 0.591 45 A N 0.278 123.092 122.820 -0.010 0.000 2.716 45 A HA 0.438 4.805 4.320 0.078 0.000 0.206 45 A C 0.050 177.627 177.584 -0.012 0.000 1.811 45 A CA 0.170 52.202 52.037 -0.009 0.000 1.537 45 A CB 0.864 19.860 19.000 -0.007 0.000 0.975 45 A HN 1.153 nan 8.150 nan 0.000 0.698 46 V N -0.604 119.301 119.914 -0.015 0.000 5.715 46 V HA 0.229 4.396 4.120 0.078 0.000 0.855 46 V C -0.954 175.126 176.094 -0.023 0.000 2.404 46 V CA 0.562 62.851 62.300 -0.018 0.000 4.347 46 V CB 0.049 31.861 31.823 -0.018 0.000 0.437 46 V HN 0.571 nan 8.190 nan 0.000 0.642 47 D N -0.954 119.432 120.400 -0.023 0.000 3.576 47 D HA 0.197 4.884 4.640 0.078 0.000 0.159 47 D C 1.465 177.748 176.300 -0.028 0.000 1.244 47 D CA 0.769 54.752 54.000 -0.030 0.000 1.449 47 D CB 1.316 42.097 40.800 -0.031 0.000 1.315 47 D HN 0.243 nan 8.370 nan 0.000 0.294 48 C N 1.519 120.804 119.300 -0.026 0.000 2.410 48 C HA 0.006 4.514 4.460 0.078 0.000 0.281 48 C C -0.916 174.066 174.990 -0.014 0.000 1.318 48 C CA 0.815 59.822 59.018 -0.019 0.000 1.776 48 C CB -1.357 26.375 27.740 -0.014 0.000 1.942 48 C HN 0.327 nan 8.230 nan 0.000 0.508 49 P HA -0.121 nan 4.420 nan 0.000 0.221 49 P C 0.808 178.099 177.300 -0.016 0.000 1.141 49 P CA 1.759 64.852 63.100 -0.011 0.000 0.794 49 P CB -0.022 31.673 31.700 -0.009 0.000 0.764 50 E N -2.474 117.714 120.200 -0.020 0.000 2.367 50 E HA 0.074 4.471 4.350 0.078 0.000 0.204 50 E C 1.464 178.049 176.600 -0.025 0.000 0.840 50 E CA 0.148 56.533 56.400 -0.025 0.000 1.051 50 E CB -0.920 28.765 29.700 -0.026 0.000 1.051 50 E HN 0.254 nan 8.360 nan 0.000 0.509 51 N N 0.869 119.556 118.700 -0.021 0.000 2.137 51 N HA -0.190 4.597 4.740 0.078 0.000 0.190 51 N C 1.414 176.924 175.510 0.000 0.000 1.017 51 N CA 1.128 54.169 53.050 -0.015 0.000 0.859 51 N CB -0.019 38.455 38.487 -0.021 0.000 1.002 51 N HN 0.046 nan 8.380 nan 0.000 0.428 52 I N 1.017 121.585 120.570 -0.003 0.000 2.852 52 I HA -0.035 4.183 4.170 0.078 0.000 0.264 52 I C 1.626 177.718 176.117 -0.040 0.000 1.179 52 I CA 0.871 62.170 61.300 -0.001 0.000 1.480 52 I CB 0.024 38.028 38.000 0.007 0.000 1.111 52 I HN -0.122 nan 8.210 nan 0.000 0.441 53 K N 0.679 121.049 120.400 -0.050 0.000 2.097 53 K HA -0.189 4.178 4.320 0.078 0.000 0.206 53 K C 2.080 178.632 176.600 -0.081 0.000 1.049 53 K CA 1.212 57.454 56.287 -0.076 0.000 0.933 53 K CB -0.372 32.093 32.500 -0.057 0.000 0.717 53 K HN 0.342 nan 8.250 nan 0.000 0.442 54 K N 1.281 121.646 120.400 -0.058 0.000 2.062 54 K HA -0.143 4.224 4.320 0.078 0.000 0.205 54 K C 2.066 178.631 176.600 -0.060 0.000 1.051 54 K CA 1.296 57.549 56.287 -0.057 0.000 0.941 54 K CB 0.075 32.553 32.500 -0.037 0.000 0.719 54 K HN 0.141 nan 8.250 nan 0.000 0.440 55 E N 0.637 120.816 120.200 -0.034 0.000 2.110 55 E HA -0.180 4.217 4.350 0.078 0.000 0.193 55 E C 1.842 178.372 176.600 -0.116 0.000 0.988 55 E CA 1.236 57.627 56.400 -0.016 0.000 0.804 55 E CB -0.019 29.706 29.700 0.043 0.000 0.745 55 E HN 0.359 nan 8.360 nan 0.000 0.458 56 I N 0.168 120.647 120.570 -0.151 0.000 2.500 56 I HA -0.210 4.007 4.170 0.078 0.000 0.252 56 I C 2.429 178.358 176.117 -0.314 0.000 1.142 56 I CA 0.199 61.334 61.300 -0.275 0.000 1.451 56 I CB -0.106 37.746 38.000 -0.246 0.000 1.093 56 I HN 0.392 nan 8.210 nan 0.000 0.430 57 C N 0.829 120.009 119.300 -0.199 0.000 2.450 57 C HA -0.049 4.458 4.460 0.078 0.000 0.279 57 C C 2.654 177.538 174.990 -0.176 0.000 1.335 57 C CA 0.599 59.523 59.018 -0.156 0.000 1.749 57 C CB -0.658 27.020 27.740 -0.103 0.000 1.963 57 C HN 0.375 nan 8.230 nan 0.000 0.501 58 I N 0.563 121.016 120.570 -0.196 0.000 2.333 58 I HA -0.125 4.092 4.170 0.078 0.000 0.246 58 I C 2.321 178.237 176.117 -0.334 0.000 1.106 58 I CA 1.052 62.223 61.300 -0.216 0.000 1.411 58 I CB -0.698 37.193 38.000 -0.181 0.000 1.082 58 I HN 0.382 nan 8.210 nan 0.000 0.420 59 N N 1.482 119.909 118.700 -0.456 0.000 2.192 59 N HA -0.191 4.596 4.740 0.078 0.000 0.188 59 N C 1.206 176.402 175.510 -0.525 0.000 1.013 59 N CA 1.212 53.900 53.050 -0.604 0.000 0.863 59 N CB -0.070 37.868 38.487 -0.916 0.000 0.990 59 N HN 0.395 nan 8.380 nan 0.000 0.430 60 K N -0.019 120.110 120.400 -0.453 0.000 2.591 60 K HA 0.093 4.460 4.320 0.078 0.000 0.197 60 K C 1.146 177.722 176.600 -0.041 0.000 1.026 60 K CA 0.223 56.424 56.287 -0.143 0.000 1.127 60 K CB 0.242 32.702 32.500 -0.066 0.000 0.871 60 K HN 0.259 nan 8.250 nan 0.000 0.507 61 M N -0.341 119.211 119.600 -0.080 0.000 2.504 61 M HA 0.132 4.659 4.480 0.078 0.000 0.222 61 M C 0.061 176.379 176.300 0.031 0.000 1.566 61 M CA -0.037 55.247 55.300 -0.027 0.000 1.099 61 M CB 0.380 32.940 32.600 -0.066 0.000 1.428 61 M HN -0.043 nan 8.290 nan 0.000 0.556 62 L N 2.660 123.873 121.223 -0.018 0.000 2.578 62 L HA -0.031 4.356 4.340 0.078 0.000 0.279 62 L C -0.150 176.829 176.870 0.182 0.000 1.227 62 L CA 0.366 55.280 54.840 0.122 0.000 0.900 62 L CB -0.513 41.493 42.059 -0.088 0.000 1.144 62 L HN 0.336 nan 8.230 nan 0.000 0.496 63 N N 1.859 120.728 118.700 0.282 0.000 2.785 63 N HA 0.189 4.976 4.740 0.078 0.000 0.224 63 N C -1.261 174.076 175.510 -0.289 0.000 1.448 63 N CA -0.323 52.752 53.050 0.042 0.000 0.748 63 N CB 0.356 38.898 38.487 0.093 0.000 1.385 63 N HN 0.594 nan 8.380 nan 0.000 0.538 64 H N 0.930 119.717 119.070 -0.471 0.000 2.894 64 H HA 0.201 4.805 4.556 0.079 0.000 0.367 64 H C 0.117 175.311 175.328 -0.224 0.000 1.144 64 H CA -0.377 55.322 56.048 -0.582 0.000 1.180 64 H CB 1.819 30.945 29.762 -1.059 0.000 1.758 64 H HN 0.439 nan 8.280 nan 0.000 0.541 65 E N 2.947 122.850 120.200 -0.496 0.000 2.526 65 E HA -0.094 4.304 4.350 0.078 0.000 0.198 65 E C -0.482 176.115 176.600 -0.006 0.000 1.091 65 E CA 0.549 56.827 56.400 -0.202 0.000 0.880 65 E CB -0.329 29.237 29.700 -0.223 0.000 0.873 65 E HN 0.554 nan 8.360 nan 0.000 0.527 66 N N -0.240 118.607 118.700 0.245 0.000 2.238 66 N HA 0.155 4.942 4.740 0.078 0.000 0.235 66 N C -1.227 174.413 175.510 0.217 0.000 1.209 66 N CA -0.187 53.029 53.050 0.276 0.000 0.879 66 N CB 1.449 40.153 38.487 0.361 0.000 1.136 66 N HN -0.102 nan 8.380 nan 0.000 0.517 67 V N 1.021 121.057 119.914 0.204 0.000 2.789 67 V HA 0.314 4.481 4.120 0.078 0.000 0.311 67 V C 0.248 176.443 176.094 0.168 0.000 1.073 67 V CA -0.992 61.445 62.300 0.229 0.000 0.921 67 V CB 2.279 34.275 31.823 0.288 0.000 1.009 67 V HN -0.242 nan 8.190 nan 0.000 0.426 68 V N 4.166 124.198 119.914 0.196 0.000 2.434 68 V HA 0.027 4.194 4.120 0.078 0.000 0.281 68 V C 0.846 176.991 176.094 0.085 0.000 1.005 68 V CA 0.036 62.410 62.300 0.124 0.000 1.089 68 V CB -0.194 31.709 31.823 0.133 0.000 0.978 68 V HN 0.784 nan 8.190 nan 0.000 0.474 69 K N 4.516 124.909 120.400 -0.012 0.000 2.489 69 K HA 0.141 4.508 4.320 0.078 0.000 0.278 69 K C -0.354 176.093 176.600 -0.256 0.000 1.000 69 K CA 0.141 56.364 56.287 -0.107 0.000 1.012 69 K CB 0.464 32.875 32.500 -0.148 0.000 0.903 69 K HN 0.594 nan 8.250 nan 0.000 0.485 70 F N 3.344 123.111 119.950 -0.305 0.000 2.415 70 F HA 0.184 4.758 4.527 0.078 0.000 0.348 70 F C -0.078 175.564 175.800 -0.264 0.000 1.119 70 F CA -0.477 57.361 58.000 -0.269 0.000 1.069 70 F CB 0.540 39.490 39.000 -0.083 0.000 1.124 70 F HN 0.505 nan 8.300 nan 0.000 0.472 71 Y N 3.942 123.886 120.300 -0.594 0.000 2.226 71 Y HA 0.564 5.162 4.550 0.079 0.000 0.281 71 Y C 1.394 176.740 175.900 -0.924 0.000 1.107 71 Y CA 0.208 57.995 58.100 -0.520 0.000 1.109 71 Y CB -0.688 37.619 38.460 -0.256 0.000 1.047 71 Y HN 0.608 nan 8.280 nan 0.000 0.494 72 G N -1.782 106.479 108.800 -0.898 0.000 2.561 72 G HA2 0.517 4.524 3.960 0.078 0.000 0.310 72 G HA3 0.517 4.524 3.960 0.078 0.000 0.310 72 G C -1.982 172.776 174.900 -0.236 0.000 1.292 72 G CA -0.423 44.234 45.100 -0.738 0.000 0.811 72 G HN 0.480 nan 8.290 nan 0.000 0.482 73 H N -1.588 117.440 119.070 -0.070 0.000 3.008 73 H HA 0.877 5.480 4.556 0.079 0.000 0.354 73 H C -1.083 174.299 175.328 0.090 0.000 1.252 73 H CA -1.132 55.030 56.048 0.190 0.000 1.117 73 H CB 1.851 31.814 29.762 0.334 0.000 1.857 73 H HN 0.486 nan 8.280 nan 0.000 0.547 74 R N 1.996 122.703 120.500 0.346 0.000 2.518 74 R HA 0.207 4.594 4.340 0.078 0.000 0.296 74 R C -0.831 175.708 176.300 0.398 0.000 1.080 74 R CA -0.933 55.312 56.100 0.242 0.000 0.922 74 R CB 1.816 32.208 30.300 0.154 0.000 1.184 74 R HN 0.915 nan 8.270 nan 0.000 0.445 75 R N 2.451 123.140 120.500 0.315 0.000 2.419 75 R HA 0.213 4.600 4.340 0.078 0.000 0.305 75 R C -0.806 175.618 176.300 0.205 0.000 1.242 75 R CA -0.050 56.203 56.100 0.255 0.000 1.105 75 R CB 0.229 30.654 30.300 0.209 0.000 1.116 75 R HN 0.430 nan 8.270 nan 0.000 0.523 76 E N 2.623 122.973 120.200 0.249 0.000 2.070 76 E HA 0.258 4.655 4.350 0.078 0.000 0.261 76 E C 0.547 177.234 176.600 0.145 0.000 0.926 76 E CA -0.127 56.401 56.400 0.214 0.000 0.760 76 E CB 1.170 31.070 29.700 0.334 0.000 1.133 76 E HN 0.846 nan 8.360 nan 0.000 0.420 77 G N 4.796 113.658 108.800 0.102 0.000 2.686 77 G HA2 -0.464 3.543 3.960 0.078 0.000 0.329 77 G HA3 -0.464 3.543 3.960 0.078 0.000 0.329 77 G C 0.767 175.701 174.900 0.056 0.000 1.187 77 G CA 0.909 46.051 45.100 0.071 0.000 0.965 77 G HN 0.622 nan 8.290 nan 0.000 0.549 78 N N 0.201 118.925 118.700 0.040 0.000 2.368 78 N HA 0.288 5.075 4.740 0.078 0.000 0.178 78 N C 0.572 176.076 175.510 -0.010 0.000 1.076 78 N CA -0.106 52.953 53.050 0.016 0.000 0.889 78 N CB 0.684 39.175 38.487 0.007 0.000 1.040 78 N HN 0.438 nan 8.380 nan 0.000 0.463 79 I N 1.837 122.394 120.570 -0.021 0.000 2.396 79 I HA 0.080 4.297 4.170 0.078 0.000 0.289 79 I C -0.181 175.848 176.117 -0.148 0.000 1.056 79 I CA -0.159 61.046 61.300 -0.158 0.000 1.365 79 I CB 1.019 38.864 38.000 -0.258 0.000 1.407 79 I HN 0.000 nan 8.210 nan 0.000 0.509 80 Q N 6.772 126.469 119.800 -0.173 0.000 2.333 80 Q HA 0.372 4.759 4.340 0.078 0.000 0.265 80 Q C -1.778 174.199 176.000 -0.038 0.000 0.989 80 Q CA -0.438 55.373 55.803 0.012 0.000 0.842 80 Q CB 1.048 29.819 28.738 0.055 0.000 1.262 80 Q HN 0.371 nan 8.270 nan 0.000 0.451 81 Y N 3.862 124.286 120.300 0.207 0.000 2.331 81 Y HA 0.488 5.086 4.550 0.079 0.000 0.338 81 Y C -0.791 175.313 175.900 0.341 0.000 0.976 81 Y CA -0.964 57.260 58.100 0.206 0.000 1.137 81 Y CB 0.867 39.454 38.460 0.212 0.000 1.172 81 Y HN 0.461 nan 8.280 nan 0.000 0.478 82 L N 4.138 125.584 121.223 0.372 0.000 2.295 82 L HA 0.427 4.814 4.340 0.078 0.000 0.285 82 L C -0.909 176.148 176.870 0.312 0.000 1.035 82 L CA -0.343 54.765 54.840 0.448 0.000 0.806 82 L CB 0.362 42.633 42.059 0.353 0.000 1.214 82 L HN 0.404 nan 8.230 nan 0.000 0.426 83 F N 4.655 124.639 119.950 0.058 0.000 2.303 83 F HA 0.517 5.091 4.527 0.079 0.000 0.368 83 F C 0.024 175.825 175.800 0.001 0.000 1.105 83 F CA -0.408 57.581 58.000 -0.018 0.000 1.153 83 F CB 0.218 39.129 39.000 -0.149 0.000 1.362 83 F HN 0.198 nan 8.300 nan 0.000 0.511 84 L N 0.966 122.279 121.223 0.149 0.000 2.286 84 L HA 0.465 4.852 4.340 0.078 0.000 0.265 84 L C 0.405 177.296 176.870 0.034 0.000 1.012 84 L CA -1.230 53.605 54.840 -0.009 0.000 0.818 84 L CB 1.414 43.531 42.059 0.096 0.000 1.337 84 L HN 0.366 nan 8.230 nan 0.000 0.438 85 E N 0.121 120.260 120.200 -0.102 0.000 2.436 85 E HA -0.070 4.327 4.350 0.078 0.000 0.262 85 E C -1.641 175.087 176.600 0.213 0.000 1.063 85 E CA 0.006 56.473 56.400 0.111 0.000 0.944 85 E CB 0.605 30.321 29.700 0.027 0.000 0.950 85 E HN 0.371 nan 8.360 nan 0.000 0.444 86 Y N 3.113 123.505 120.300 0.153 0.000 2.330 86 Y HA 0.327 4.925 4.550 0.080 0.000 0.336 86 Y C -1.018 174.930 175.900 0.078 0.000 1.036 86 Y CA -1.021 57.139 58.100 0.099 0.000 1.125 86 Y CB 0.946 39.468 38.460 0.102 0.000 1.194 86 Y HN 0.423 nan 8.280 nan 0.000 0.469 87 C N 5.550 124.417 119.300 -0.721 0.000 2.492 87 C HA 0.182 4.689 4.460 0.078 0.000 0.284 87 C C 1.320 175.883 174.990 -0.711 0.000 1.082 87 C CA -0.161 58.550 59.018 -0.512 0.000 1.555 87 C CB -1.048 26.546 27.740 -0.244 0.000 1.798 87 C HN 0.986 nan 8.230 nan 0.000 0.413 88 S N 0.809 116.118 115.700 -0.652 0.000 2.547 88 S HA -0.069 4.448 4.470 0.078 0.000 0.235 88 S C 1.768 176.310 174.600 -0.097 0.000 0.980 88 S CA 1.175 59.224 58.200 -0.252 0.000 0.941 88 S CB -0.160 63.152 63.200 0.186 0.000 0.763 88 S HN 0.871 nan 8.310 nan 0.000 0.532 89 G N 1.114 109.850 108.800 -0.107 0.000 2.484 89 G HA2 0.405 4.412 3.960 0.078 0.000 0.218 89 G HA3 0.405 4.412 3.960 0.078 0.000 0.218 89 G C 0.968 175.837 174.900 -0.053 0.000 1.130 89 G CA 0.227 45.303 45.100 -0.040 0.000 0.784 89 G HN 1.203 nan 8.290 nan 0.000 0.543 90 G N -0.343 108.397 108.800 -0.100 0.000 2.527 90 G HA2 -0.176 3.831 3.960 0.078 0.000 0.227 90 G HA3 -0.176 3.831 3.960 0.078 0.000 0.227 90 G C -0.491 174.366 174.900 -0.072 0.000 1.291 90 G CA -0.156 44.900 45.100 -0.073 0.000 0.904 90 G HN 0.496 nan 8.290 nan 0.000 0.577 91 E N -0.174 120.005 120.200 -0.036 0.000 2.231 91 E HA 0.484 4.881 4.350 0.078 0.000 0.277 91 E C 1.298 177.872 176.600 -0.043 0.000 0.999 91 E CA -0.559 55.824 56.400 -0.028 0.000 0.827 91 E CB 1.995 31.712 29.700 0.028 0.000 1.101 91 E HN 0.559 nan 8.360 nan 0.000 0.393 92 L N 3.750 124.904 121.223 -0.115 0.000 2.079 92 L HA -0.176 4.211 4.340 0.078 0.000 0.210 92 L C 1.808 178.604 176.870 -0.123 0.000 1.081 92 L CA 1.686 56.378 54.840 -0.246 0.000 0.752 92 L CB -0.453 41.413 42.059 -0.322 0.000 0.896 92 L HN 0.720 nan 8.230 nan 0.000 0.433 93 F N 0.759 120.616 119.950 -0.155 0.000 2.115 93 F HA -0.276 4.290 4.527 0.065 0.000 0.300 93 F C 1.763 177.512 175.800 -0.085 0.000 1.092 93 F CA 2.030 59.969 58.000 -0.103 0.000 1.245 93 F CB -0.425 38.523 39.000 -0.086 0.000 0.995 93 F HN 0.214 nan 8.300 nan 0.000 0.481 94 D N 0.330 120.789 120.400 0.098 0.000 2.346 94 D HA 0.010 4.697 4.640 0.078 0.000 0.248 94 D C 1.115 177.373 176.300 -0.071 0.000 1.173 94 D CA 0.347 54.360 54.000 0.022 0.000 0.878 94 D CB -0.092 40.763 40.800 0.092 0.000 0.919 94 D HN 0.345 nan 8.370 nan 0.000 0.513 95 R N -0.125 120.296 120.500 -0.132 0.000 2.566 95 R HA 0.293 4.680 4.340 0.078 0.000 0.388 95 R C 0.156 176.386 176.300 -0.118 0.000 0.989 95 R CA -0.213 55.828 56.100 -0.098 0.000 1.164 95 R CB 1.203 31.448 30.300 -0.091 0.000 1.459 95 R HN 0.135 nan 8.270 nan 0.000 0.553 96 I N 1.955 122.401 120.570 -0.206 0.000 2.330 96 I HA 0.174 4.391 4.170 0.078 0.000 0.289 96 I C 0.230 176.224 176.117 -0.205 0.000 1.001 96 I CA -0.968 60.208 61.300 -0.207 0.000 1.193 96 I CB 1.692 39.521 38.000 -0.286 0.000 1.345 96 I HN -0.241 nan 8.210 nan 0.000 0.461 97 E N 9.424 129.543 120.200 -0.135 0.000 2.328 97 E HA 0.172 4.570 4.350 0.078 0.000 0.265 97 E C -2.361 174.158 176.600 -0.135 0.000 1.057 97 E CA -1.922 54.408 56.400 -0.116 0.000 0.916 97 E CB 0.496 30.150 29.700 -0.077 0.000 0.993 97 E HN 0.191 nan 8.360 nan 0.000 0.446 98 P HA -0.069 nan 4.420 nan 0.000 0.257 98 P C -0.324 176.909 177.300 -0.113 0.000 1.162 98 P CA 0.927 63.947 63.100 -0.134 0.000 0.762 98 P CB 0.259 31.898 31.700 -0.102 0.000 0.753 99 D N 2.512 122.835 120.400 -0.128 0.000 2.978 99 D HA -0.191 4.497 4.640 0.078 0.000 0.205 99 D C 0.462 176.693 176.300 -0.114 0.000 1.093 99 D CA 1.165 55.092 54.000 -0.121 0.000 1.006 99 D CB -0.872 39.870 40.800 -0.095 0.000 1.116 99 D HN 0.147 nan 8.370 nan 0.000 0.419 100 I N -1.776 118.728 120.570 -0.110 0.000 3.739 100 I HA 0.501 4.718 4.170 0.078 0.000 0.272 100 I C 2.219 178.279 176.117 -0.096 0.000 1.167 100 I CA 1.661 62.906 61.300 -0.092 0.000 1.386 100 I CB -0.410 37.547 38.000 -0.071 0.000 1.490 100 I HN 0.396 nan 8.210 nan 0.000 0.452 101 G N 2.590 111.329 108.800 -0.102 0.000 2.659 101 G HA2 -0.095 3.913 3.960 0.078 0.000 0.214 101 G HA3 -0.095 3.913 3.960 0.078 0.000 0.214 101 G C -0.257 174.610 174.900 -0.055 0.000 1.191 101 G CA 0.108 45.153 45.100 -0.092 0.000 1.141 101 G HN 0.397 nan 8.290 nan 0.000 0.581 102 M N -1.893 117.694 119.600 -0.022 0.000 2.833 102 M HA 0.666 5.193 4.480 0.078 0.000 0.270 102 M C -3.238 173.074 176.300 0.020 0.000 1.209 102 M CA -1.651 53.657 55.300 0.013 0.000 0.826 102 M CB 1.202 33.840 32.600 0.064 0.000 1.657 102 M HN 0.369 nan 8.290 nan 0.000 0.492 103 P HA 0.072 nan 4.420 nan 0.000 0.264 103 P C -0.015 177.307 177.300 0.037 0.000 1.183 103 P CA 0.278 63.391 63.100 0.020 0.000 0.763 103 P CB 0.520 32.226 31.700 0.010 0.000 0.807 104 E N 4.248 124.477 120.200 0.048 0.000 2.171 104 E HA -0.206 4.191 4.350 0.078 0.000 0.197 104 E C -0.846 175.816 176.600 0.103 0.000 0.997 104 E CA 1.505 57.966 56.400 0.102 0.000 0.810 104 E CB -0.876 28.902 29.700 0.130 0.000 0.738 104 E HN 0.437 nan 8.360 nan 0.000 0.467 105 P HA -0.117 nan 4.420 nan 0.000 0.216 105 P C 0.563 177.800 177.300 -0.104 0.000 1.153 105 P CA 1.342 64.414 63.100 -0.047 0.000 0.848 105 P CB 0.031 31.698 31.700 -0.055 0.000 0.787 106 D N -0.568 119.778 120.400 -0.091 0.000 2.144 106 D HA -0.106 4.581 4.640 0.078 0.000 0.199 106 D C 1.976 178.198 176.300 -0.130 0.000 0.984 106 D CA 1.403 55.280 54.000 -0.206 0.000 0.834 106 D CB -0.773 39.978 40.800 -0.081 0.000 0.955 106 D HN 0.067 nan 8.370 nan 0.000 0.465 107 A N 0.978 123.854 122.820 0.093 0.000 1.877 107 A HA -0.259 4.108 4.320 0.078 0.000 0.216 107 A C 2.173 179.881 177.584 0.207 0.000 1.186 107 A CA 1.905 54.084 52.037 0.236 0.000 0.620 107 A CB -0.808 18.317 19.000 0.207 0.000 0.822 107 A HN 0.252 nan 8.150 nan 0.000 0.443 108 Q N -0.428 119.419 119.800 0.079 0.000 2.077 108 Q HA -0.278 4.109 4.340 0.078 0.000 0.206 108 Q C 2.328 178.026 176.000 -0.504 0.000 0.989 108 Q CA 2.138 57.773 55.803 -0.280 0.000 0.853 108 Q CB -0.197 28.196 28.738 -0.576 0.000 0.907 108 Q HN 0.679 nan 8.270 nan 0.000 0.418 109 R N -0.675 119.592 120.500 -0.389 0.000 2.088 109 R HA -0.188 4.199 4.340 0.078 0.000 0.232 109 R C 2.123 178.326 176.300 -0.162 0.000 1.136 109 R CA 2.112 58.008 56.100 -0.341 0.000 0.926 109 R CB -0.522 29.525 30.300 -0.422 0.000 0.837 109 R HN 0.264 nan 8.270 nan 0.000 0.429 110 F N 0.201 120.153 119.950 0.004 0.000 2.115 110 F HA -0.236 4.341 4.527 0.083 0.000 0.300 110 F C 2.226 178.090 175.800 0.106 0.000 1.092 110 F CA 1.359 59.392 58.000 0.055 0.000 1.245 110 F CB -1.042 37.998 39.000 0.067 0.000 0.995 110 F HN 0.115 nan 8.300 nan 0.000 0.481 111 F N -0.010 120.039 119.950 0.165 0.000 2.216 111 F HA -0.169 4.403 4.527 0.075 0.000 0.300 111 F C 2.541 178.460 175.800 0.199 0.000 1.085 111 F CA 1.569 59.671 58.000 0.171 0.000 1.326 111 F CB -0.739 38.398 39.000 0.228 0.000 1.027 111 F HN 0.094 nan 8.300 nan 0.000 0.497 112 H N -0.921 118.168 119.070 0.032 0.000 2.299 112 H HA -0.152 4.451 4.556 0.079 0.000 0.302 112 H C 2.191 177.510 175.328 -0.014 0.000 1.078 112 H CA 1.364 57.376 56.048 -0.059 0.000 1.323 112 H CB -0.148 29.531 29.762 -0.138 0.000 1.381 112 H HN 0.307 nan 8.280 nan 0.000 0.498 113 Q N 0.183 120.079 119.800 0.160 0.000 2.170 113 Q HA -0.138 4.250 4.340 0.078 0.000 0.203 113 Q C 2.213 178.252 176.000 0.064 0.000 0.976 113 Q CA 0.921 56.800 55.803 0.127 0.000 0.858 113 Q CB 0.032 28.863 28.738 0.155 0.000 0.907 113 Q HN 0.295 nan 8.270 nan 0.000 0.433 114 L N -0.279 120.956 121.223 0.020 0.000 2.109 114 L HA -0.108 4.279 4.340 0.078 0.000 0.207 114 L C 1.909 178.696 176.870 -0.138 0.000 1.086 114 L CA 1.597 56.404 54.840 -0.055 0.000 0.760 114 L CB -0.251 41.777 42.059 -0.051 0.000 0.910 114 L HN 0.205 nan 8.230 nan 0.000 0.437 115 M N -0.442 119.038 119.600 -0.201 0.000 2.175 115 M HA -0.063 4.464 4.480 0.078 0.000 0.264 115 M C 2.395 178.641 176.300 -0.090 0.000 1.063 115 M CA 1.552 56.741 55.300 -0.185 0.000 1.119 115 M CB -1.675 30.848 32.600 -0.129 0.000 1.377 115 M HN 0.419 nan 8.290 nan 0.000 0.415 116 A N 0.404 123.208 122.820 -0.027 0.000 1.849 116 A HA -0.107 4.260 4.320 0.078 0.000 0.217 116 A C 2.422 179.876 177.584 -0.217 0.000 1.202 116 A CA 2.387 54.409 52.037 -0.025 0.000 0.629 116 A CB -1.625 17.441 19.000 0.111 0.000 0.834 116 A HN 0.488 nan 8.150 nan 0.000 0.447 117 G N -0.896 107.785 108.800 -0.198 0.000 2.446 117 G HA2 -0.139 3.868 3.960 0.078 0.000 0.217 117 G HA3 -0.139 3.868 3.960 0.078 0.000 0.217 117 G C 1.528 176.383 174.900 -0.076 0.000 1.168 117 G CA 1.341 46.317 45.100 -0.207 0.000 0.771 117 G HN 0.363 nan 8.290 nan 0.000 0.551 118 V N 0.458 120.301 119.914 -0.117 0.000 2.407 118 V HA -0.177 3.990 4.120 0.078 0.000 0.248 118 V C 3.050 178.980 176.094 -0.274 0.000 1.055 118 V CA 1.471 63.639 62.300 -0.221 0.000 1.049 118 V CB -0.326 31.306 31.823 -0.318 0.000 0.662 118 V HN 0.252 nan 8.190 nan 0.000 0.455 119 V N -0.734 119.084 119.914 -0.159 0.000 2.287 119 V HA -0.316 3.851 4.120 0.078 0.000 0.248 119 V C 2.177 178.292 176.094 0.034 0.000 1.053 119 V CA 2.618 64.888 62.300 -0.050 0.000 1.027 119 V CB -0.811 31.007 31.823 -0.009 0.000 0.646 119 V HN 0.675 nan 8.190 nan 0.000 0.447 120 Y N 0.499 120.721 120.300 -0.129 0.000 2.049 120 Y HA -0.245 4.351 4.550 0.077 0.000 0.277 120 Y C 2.302 178.225 175.900 0.039 0.000 1.143 120 Y CA 1.684 59.732 58.100 -0.087 0.000 1.115 120 Y CB -0.581 37.685 38.460 -0.323 0.000 0.975 120 Y HN 0.079 nan 8.280 nan 0.000 0.487 121 L N -0.538 120.634 121.223 -0.084 0.000 1.976 121 L HA -0.384 4.003 4.340 0.078 0.000 0.223 121 L C 2.558 179.501 176.870 0.121 0.000 1.081 121 L CA 2.154 56.985 54.840 -0.015 0.000 0.784 121 L CB -1.213 41.010 42.059 0.272 0.000 0.896 121 L HN 0.364 nan 8.230 nan 0.000 0.438 122 H N -0.284 118.852 119.070 0.109 0.000 2.289 122 H HA -0.148 4.454 4.556 0.077 0.000 0.296 122 H C 2.129 177.531 175.328 0.123 0.000 1.091 122 H CA 1.239 57.450 56.048 0.273 0.000 1.274 122 H CB -1.070 28.819 29.762 0.212 0.000 1.364 122 H HN 0.381 nan 8.280 nan 0.000 0.490 123 G N 1.420 110.303 108.800 0.139 0.000 2.719 123 G HA2 -0.289 3.718 3.960 0.078 0.000 0.219 123 G HA3 -0.289 3.718 3.960 0.078 0.000 0.219 123 G C 1.250 176.105 174.900 -0.075 0.000 1.234 123 G CA 1.547 46.659 45.100 0.020 0.000 0.788 123 G HN 0.612 nan 8.290 nan 0.000 0.619 124 I N -0.981 119.465 120.570 -0.206 0.000 3.309 124 I HA 0.466 4.683 4.170 0.078 0.000 0.287 124 I C 1.344 177.322 176.117 -0.232 0.000 1.221 124 I CA 0.155 61.321 61.300 -0.222 0.000 1.575 124 I CB -0.918 36.907 38.000 -0.292 0.000 1.254 124 I HN 0.290 nan 8.210 nan 0.000 0.600 125 G N 2.857 111.469 108.800 -0.312 0.000 2.402 125 G HA2 -0.284 3.723 3.960 0.078 0.000 0.300 125 G HA3 -0.284 3.723 3.960 0.078 0.000 0.300 125 G C 0.064 174.479 174.900 -0.808 0.000 0.987 125 G CA 0.563 45.161 45.100 -0.836 0.000 0.881 125 G HN 0.675 nan 8.290 nan 0.000 0.512 126 I N -0.023 120.483 120.570 -0.107 0.000 2.433 126 I HA 0.418 4.635 4.170 0.078 0.000 0.292 126 I C 0.261 176.711 176.117 0.555 0.000 1.001 126 I CA -0.599 60.817 61.300 0.193 0.000 1.119 126 I CB 2.263 40.322 38.000 0.100 0.000 1.289 126 I HN 0.087 nan 8.210 nan 0.000 0.438 127 T N 3.553 118.423 114.554 0.527 0.000 2.779 127 T HA 0.230 4.627 4.350 0.078 0.000 0.280 127 T C 0.767 175.681 174.700 0.358 0.000 0.987 127 T CA -0.220 62.120 62.100 0.401 0.000 0.966 127 T CB 0.684 69.653 68.868 0.168 0.000 0.933 127 T HN 0.659 nan 8.240 nan 0.000 0.442 128 H N 4.696 123.929 119.070 0.272 0.000 2.353 128 H HA 0.071 4.671 4.556 0.073 0.000 0.300 128 H C 1.657 177.044 175.328 0.098 0.000 1.090 128 H CA 2.196 58.340 56.048 0.161 0.000 1.327 128 H CB 0.117 29.903 29.762 0.039 0.000 1.383 128 H HN 0.779 nan 8.280 nan 0.000 0.508 129 R N -1.192 119.433 120.500 0.209 0.000 3.977 129 R HA -0.215 4.172 4.340 0.078 0.000 0.428 129 R C -0.444 175.925 176.300 0.115 0.000 1.079 129 R CA 1.177 57.353 56.100 0.128 0.000 1.269 129 R CB -1.924 28.420 30.300 0.074 0.000 1.856 129 R HN 0.495 nan 8.270 nan 0.000 0.551 130 D N 0.030 120.573 120.400 0.239 0.000 3.118 130 D HA 0.249 4.937 4.640 0.078 0.000 0.352 130 D C -0.419 176.023 176.300 0.237 0.000 1.498 130 D CA -0.306 53.801 54.000 0.178 0.000 0.759 130 D CB 0.327 41.142 40.800 0.026 0.000 1.251 130 D HN 0.156 nan 8.370 nan 0.000 0.504 131 I N 2.326 123.012 120.570 0.194 0.000 2.587 131 I HA 0.092 4.309 4.170 0.078 0.000 0.284 131 I C 0.435 176.460 176.117 -0.154 0.000 1.134 131 I CA 0.842 62.105 61.300 -0.062 0.000 1.410 131 I CB 0.141 38.133 38.000 -0.014 0.000 1.392 131 I HN 0.100 nan 8.210 nan 0.000 0.545 132 K N 5.142 125.376 120.400 -0.276 0.000 2.625 132 K HA 0.390 4.757 4.320 0.078 0.000 0.284 132 K C -2.914 173.543 176.600 -0.238 0.000 0.984 132 K CA -1.510 54.468 56.287 -0.515 0.000 0.865 132 K CB 1.221 33.082 32.500 -1.064 0.000 1.468 132 K HN -0.080 nan 8.250 nan 0.000 0.407 133 P HA -0.264 nan 4.420 nan 0.000 0.217 133 P C 0.499 177.804 177.300 0.009 0.000 1.148 133 P CA 1.489 64.606 63.100 0.029 0.000 0.834 133 P CB 0.099 31.916 31.700 0.195 0.000 0.783 134 E N -1.098 119.051 120.200 -0.085 0.000 2.511 134 E HA -0.057 4.340 4.350 0.078 0.000 0.196 134 E C 0.656 177.163 176.600 -0.155 0.000 1.066 134 E CA 0.706 57.003 56.400 -0.171 0.000 0.871 134 E CB -1.076 28.416 29.700 -0.346 0.000 0.863 134 E HN 0.447 nan 8.360 nan 0.000 0.520 135 N N 0.078 118.687 118.700 -0.153 0.000 2.181 135 N HA 0.191 4.978 4.740 0.078 0.000 0.207 135 N C -0.347 175.057 175.510 -0.176 0.000 1.182 135 N CA -0.172 52.784 53.050 -0.157 0.000 0.893 135 N CB 0.680 39.084 38.487 -0.138 0.000 1.032 135 N HN -0.012 nan 8.380 nan 0.000 0.513 136 L N 2.346 123.478 121.223 -0.152 0.000 2.272 136 L HA 0.402 4.789 4.340 0.078 0.000 0.284 136 L C -0.504 176.291 176.870 -0.125 0.000 1.045 136 L CA -0.314 54.441 54.840 -0.141 0.000 0.842 136 L CB 0.705 42.683 42.059 -0.135 0.000 1.224 136 L HN -0.027 nan 8.230 nan 0.000 0.430 137 L N 3.786 124.948 121.223 -0.102 0.000 2.439 137 L HA 0.547 4.934 4.340 0.078 0.000 0.259 137 L C -0.187 176.639 176.870 -0.074 0.000 1.129 137 L CA -0.548 54.236 54.840 -0.094 0.000 0.803 137 L CB 1.264 43.271 42.059 -0.088 0.000 1.161 137 L HN 0.439 nan 8.230 nan 0.000 0.462 138 L N 0.360 121.538 121.223 -0.074 0.000 2.370 138 L HA 0.422 4.810 4.340 0.078 0.000 0.266 138 L C -0.821 176.026 176.870 -0.038 0.000 1.002 138 L CA -0.807 54.018 54.840 -0.025 0.000 0.818 138 L CB 2.048 44.097 42.059 -0.016 0.000 1.325 138 L HN 0.654 nan 8.230 nan 0.000 0.418 139 D N -0.181 120.222 120.400 0.004 0.000 2.538 139 D HA 0.155 4.843 4.640 0.078 0.000 0.262 139 D C 0.795 177.111 176.300 0.027 0.000 1.186 139 D CA -0.415 53.581 54.000 -0.006 0.000 1.090 139 D CB 0.223 41.038 40.800 0.025 0.000 1.187 139 D HN 0.484 nan 8.370 nan 0.000 0.614 140 E N 0.249 120.479 120.200 0.050 0.000 2.072 140 E HA -0.180 4.217 4.350 0.078 0.000 0.191 140 E C 1.741 178.374 176.600 0.055 0.000 0.985 140 E CA 0.927 57.364 56.400 0.062 0.000 0.801 140 E CB -0.460 29.287 29.700 0.077 0.000 0.750 140 E HN 0.400 nan 8.360 nan 0.000 0.452 141 R N 0.519 121.051 120.500 0.053 0.000 2.320 141 R HA 0.006 4.393 4.340 0.078 0.000 0.211 141 R C -0.270 176.064 176.300 0.057 0.000 0.931 141 R CA 0.393 56.521 56.100 0.046 0.000 1.071 141 R CB 0.106 30.428 30.300 0.036 0.000 1.025 141 R HN 0.014 nan 8.270 nan 0.000 0.495 142 D N -0.176 120.274 120.400 0.084 0.000 3.017 142 D HA -0.151 4.536 4.640 0.078 0.000 0.220 142 D C -1.246 175.178 176.300 0.206 0.000 1.141 142 D CA 0.868 54.957 54.000 0.149 0.000 0.848 142 D CB -1.405 39.479 40.800 0.139 0.000 1.102 142 D HN 0.277 nan 8.370 nan 0.000 0.427 143 N N 0.513 119.296 118.700 0.138 0.000 2.472 143 N HA 0.272 5.059 4.740 0.078 0.000 0.277 143 N C 0.108 175.713 175.510 0.158 0.000 1.081 143 N CA -0.581 52.554 53.050 0.142 0.000 0.973 143 N CB 0.943 39.480 38.487 0.083 0.000 1.105 143 N HN 0.115 nan 8.380 nan 0.000 0.470 144 L N 2.304 123.652 121.223 0.209 0.000 2.453 144 L HA 0.198 4.585 4.340 0.078 0.000 0.272 144 L C -0.530 176.391 176.870 0.086 0.000 1.182 144 L CA 0.612 55.540 54.840 0.146 0.000 0.858 144 L CB 0.028 42.211 42.059 0.207 0.000 1.120 144 L HN 0.560 nan 8.230 nan 0.000 0.474 145 K N 7.008 127.429 120.400 0.036 0.000 2.541 145 K HA 0.440 4.807 4.320 0.078 0.000 0.250 145 K C -0.738 175.862 176.600 0.000 0.000 0.950 145 K CA -0.610 55.703 56.287 0.043 0.000 0.805 145 K CB 2.184 34.706 32.500 0.037 0.000 1.166 145 K HN 0.539 nan 8.250 nan 0.000 0.430 146 I N 2.328 122.910 120.570 0.020 0.000 2.452 146 I HA 0.042 4.259 4.170 0.078 0.000 0.287 146 I C 0.934 177.007 176.117 -0.073 0.000 1.079 146 I CA 0.112 61.354 61.300 -0.097 0.000 1.387 146 I CB 0.671 38.623 38.000 -0.082 0.000 1.404 146 I HN 0.606 nan 8.210 nan 0.000 0.522 147 S N 4.168 119.749 115.700 -0.199 0.000 2.709 147 S HA 0.515 5.032 4.470 0.078 0.000 0.302 147 S C -0.564 173.905 174.600 -0.218 0.000 1.127 147 S CA -0.683 57.438 58.200 -0.132 0.000 0.905 147 S CB 2.057 65.220 63.200 -0.061 0.000 1.151 147 S HN 0.755 nan 8.310 nan 0.000 0.510 148 D N -0.232 120.079 120.400 -0.149 0.000 4.161 148 D HA -0.159 4.528 4.640 0.078 0.000 0.246 148 D C -1.074 175.044 176.300 -0.305 0.000 1.064 148 D CA 0.392 54.282 54.000 -0.183 0.000 1.187 148 D CB -1.445 39.215 40.800 -0.232 0.000 0.871 148 D HN 0.524 nan 8.370 nan 0.000 0.413 149 F N 0.893 120.824 119.950 -0.031 0.000 2.916 149 F HA 0.391 4.969 4.527 0.085 0.000 0.294 149 F C 2.131 177.889 175.800 -0.069 0.000 1.189 149 F CA 0.084 58.032 58.000 -0.086 0.000 1.369 149 F CB 0.666 39.655 39.000 -0.019 0.000 0.961 149 F HN 0.365 nan 8.300 nan 0.000 0.508 150 G N -0.329 108.516 108.800 0.076 0.000 2.509 150 G HA2 -0.105 3.902 3.960 0.078 0.000 0.218 150 G HA3 -0.105 3.902 3.960 0.078 0.000 0.218 150 G C 1.190 176.126 174.900 0.059 0.000 1.124 150 G CA 0.727 45.918 45.100 0.153 0.000 0.776 150 G HN 0.312 nan 8.290 nan 0.000 0.547 151 L N 0.153 121.362 121.223 -0.023 0.000 2.858 151 L HA 0.494 4.882 4.340 0.078 0.000 0.251 151 L C 1.381 178.242 176.870 -0.015 0.000 1.149 151 L CA -0.528 54.293 54.840 -0.031 0.000 0.955 151 L CB 0.368 42.394 42.059 -0.054 0.000 1.289 151 L HN 0.126 nan 8.230 nan 0.000 0.542 152 A N -0.488 122.337 122.820 0.008 0.000 2.462 152 A HA 0.542 4.909 4.320 0.078 0.000 0.243 152 A C 0.366 178.011 177.584 0.101 0.000 1.076 152 A CA 0.420 52.523 52.037 0.111 0.000 0.773 152 A CB 0.265 19.455 19.000 0.318 0.000 1.010 152 A HN 0.150 nan 8.150 nan 0.000 0.493 153 T N 0.038 114.666 114.554 0.124 0.000 2.864 153 T HA 0.518 4.915 4.350 0.078 0.000 0.299 153 T C -0.669 174.100 174.700 0.115 0.000 1.166 153 T CA 0.116 62.266 62.100 0.083 0.000 1.007 153 T CB 1.168 70.077 68.868 0.068 0.000 1.219 153 T HN 1.693 nan 8.240 nan 0.000 0.506 154 V N 3.275 123.213 119.914 0.040 0.000 2.509 154 V HA 0.659 4.826 4.120 0.078 0.000 0.284 154 V C 0.374 176.476 176.094 0.012 0.000 1.047 154 V CA -0.262 62.025 62.300 -0.023 0.000 0.952 154 V CB 0.457 32.243 31.823 -0.062 0.000 0.988 154 V HN 0.900 nan 8.190 nan 0.000 0.469 155 F N 1.887 121.841 119.950 0.007 0.000 2.706 155 F HA 0.575 5.150 4.527 0.080 0.000 0.308 155 F C 0.680 176.485 175.800 0.007 0.000 1.095 155 F CA -0.604 57.391 58.000 -0.008 0.000 1.244 155 F CB 0.148 39.134 39.000 -0.024 0.000 1.063 155 F HN 0.541 nan 8.300 nan 0.000 0.582 156 R N 0.652 120.807 120.500 -0.574 0.000 2.514 156 R HA 0.397 4.784 4.340 0.078 0.000 0.296 156 R C -2.491 173.718 176.300 -0.152 0.000 1.012 156 R CA -0.597 55.311 56.100 -0.319 0.000 0.897 156 R CB 1.605 31.642 30.300 -0.439 0.000 1.184 156 R HN 0.236 nan 8.270 nan 0.000 0.440 157 Y N 3.736 123.936 120.300 -0.168 0.000 2.396 157 Y HA 0.220 4.817 4.550 0.078 0.000 0.332 157 Y C -0.306 175.544 175.900 -0.084 0.000 1.034 157 Y CA -0.523 57.501 58.100 -0.126 0.000 1.057 157 Y CB 1.668 40.067 38.460 -0.102 0.000 1.220 157 Y HN 0.962 nan 8.280 nan 0.000 0.440 158 N N 3.980 122.445 118.700 -0.393 0.000 2.747 158 N HA -0.320 4.467 4.740 0.078 0.000 0.249 158 N C -0.312 175.134 175.510 -0.107 0.000 1.107 158 N CA 0.934 53.847 53.050 -0.229 0.000 0.707 158 N CB -0.867 37.564 38.487 -0.093 0.000 1.054 158 N HN 0.796 nan 8.380 nan 0.000 0.555 159 N N -1.018 117.615 118.700 -0.112 0.000 2.741 159 N HA -0.188 4.599 4.740 0.078 0.000 0.250 159 N C -1.440 174.060 175.510 -0.017 0.000 1.115 159 N CA 0.999 54.013 53.050 -0.060 0.000 0.724 159 N CB -0.120 38.338 38.487 -0.049 0.000 1.090 159 N HN 0.278 nan 8.380 nan 0.000 0.558 160 R N 0.942 121.440 120.500 -0.004 0.000 2.476 160 R HA 0.293 4.680 4.340 0.078 0.000 0.305 160 R C -0.183 176.140 176.300 0.038 0.000 0.965 160 R CA -0.613 55.501 56.100 0.023 0.000 0.867 160 R CB 1.234 31.550 30.300 0.027 0.000 1.176 160 R HN 0.425 nan 8.270 nan 0.000 0.447 161 E N 2.300 122.542 120.200 0.070 0.000 2.366 161 E HA 0.186 4.583 4.350 0.078 0.000 0.266 161 E C -0.691 175.951 176.600 0.071 0.000 1.051 161 E CA -0.383 56.092 56.400 0.124 0.000 0.884 161 E CB 1.055 30.872 29.700 0.194 0.000 1.006 161 E HN 0.301 nan 8.360 nan 0.000 0.417 162 R N 4.845 125.395 120.500 0.084 0.000 2.409 162 R HA 0.300 4.687 4.340 0.078 0.000 0.313 162 R C -0.668 175.606 176.300 -0.042 0.000 0.953 162 R CA -0.639 55.466 56.100 0.008 0.000 0.849 162 R CB 0.670 30.977 30.300 0.012 0.000 1.171 162 R HN 0.583 nan 8.270 nan 0.000 0.458 163 L N 4.736 125.869 121.223 -0.150 0.000 2.473 163 L HA 0.253 4.641 4.340 0.078 0.000 0.268 163 L C 0.076 176.782 176.870 -0.274 0.000 1.215 163 L CA -0.128 54.553 54.840 -0.264 0.000 0.823 163 L CB 0.253 42.119 42.059 -0.320 0.000 1.099 163 L HN 0.460 nan 8.230 nan 0.000 0.483 164 L N 1.424 122.381 121.223 -0.443 0.000 2.303 164 L HA 0.485 4.872 4.340 0.078 0.000 0.266 164 L C 0.275 176.514 176.870 -1.052 0.000 1.011 164 L CA -0.609 53.919 54.840 -0.520 0.000 0.818 164 L CB 1.657 43.572 42.059 -0.239 0.000 1.326 164 L HN 0.766 nan 8.230 nan 0.000 0.435 165 N N -0.645 117.681 118.700 -0.624 0.000 1.938 165 N HA -0.024 4.763 4.740 0.078 0.000 0.225 165 N C -0.217 175.250 175.510 -0.072 0.000 1.400 165 N CA -0.389 52.376 53.050 -0.475 0.000 0.772 165 N CB 0.721 39.031 38.487 -0.296 0.000 1.124 165 N HN 0.421 nan 8.380 nan 0.000 0.513 166 K N 2.074 122.466 120.400 -0.013 0.000 2.316 166 K HA 0.253 4.620 4.320 0.078 0.000 0.289 166 K C -0.473 176.218 176.600 0.152 0.000 1.070 166 K CA -0.240 56.079 56.287 0.054 0.000 0.928 166 K CB 0.574 33.086 32.500 0.020 0.000 1.039 166 K HN 0.092 nan 8.250 nan 0.000 0.480 167 M N 5.800 125.474 119.600 0.123 0.000 2.383 167 M HA 0.124 4.651 4.480 0.078 0.000 0.337 167 M C -0.289 176.042 176.300 0.052 0.000 1.422 167 M CA -0.610 54.752 55.300 0.103 0.000 1.333 167 M CB -0.256 32.380 32.600 0.061 0.000 1.488 167 M HN 0.601 nan 8.290 nan 0.000 0.454 168 C N 0.643 119.976 119.300 0.054 0.000 2.888 168 C HA 1.060 5.567 4.460 0.078 0.000 0.308 168 C C 0.307 175.314 174.990 0.030 0.000 1.213 168 C CA -0.023 59.012 59.018 0.028 0.000 1.461 168 C CB 1.080 28.833 27.740 0.021 0.000 1.934 168 C HN 1.097 nan 8.230 nan 0.000 0.474 169 G N 1.529 110.342 108.800 0.022 0.000 2.292 169 G HA2 0.424 4.431 3.960 0.078 0.000 0.194 169 G HA3 0.424 4.431 3.960 0.078 0.000 0.194 169 G C -0.921 174.006 174.900 0.045 0.000 1.329 169 G CA 0.079 45.201 45.100 0.037 0.000 1.100 169 G HN 1.131 nan 8.290 nan 0.000 0.470 170 T N 1.778 116.385 114.554 0.090 0.000 2.847 170 T HA 0.509 4.906 4.350 0.078 0.000 0.291 170 T C 1.770 176.585 174.700 0.192 0.000 0.998 170 T CA -0.246 61.934 62.100 0.133 0.000 0.967 170 T CB 1.389 70.342 68.868 0.142 0.000 0.954 170 T HN 0.580 nan 8.240 nan 0.000 0.441 171 L N 3.891 125.189 121.223 0.124 0.000 2.064 171 L HA -0.224 4.163 4.340 0.078 0.000 0.234 171 L C -0.622 176.338 176.870 0.151 0.000 1.103 171 L CA 2.184 57.086 54.840 0.103 0.000 0.824 171 L CB -1.367 40.734 42.059 0.071 0.000 0.919 171 L HN 0.482 nan 8.230 nan 0.000 0.447 172 P HA -0.184 nan 4.420 nan 0.000 0.218 172 P C 0.983 178.284 177.300 0.001 0.000 1.148 172 P CA 1.580 64.711 63.100 0.051 0.000 0.822 172 P CB -0.053 31.565 31.700 -0.137 0.000 0.784 173 Y N -1.968 118.424 120.300 0.154 0.000 2.517 173 Y HA 0.112 4.678 4.550 0.026 0.000 0.281 173 Y C 1.369 177.433 175.900 0.275 0.000 1.125 173 Y CA -0.172 58.049 58.100 0.201 0.000 1.283 173 Y CB -0.644 37.892 38.460 0.126 0.000 1.042 173 Y HN -0.233 nan 8.280 nan 0.000 0.547 174 V N 1.373 121.459 119.914 0.286 0.000 2.740 174 V HA 0.442 4.609 4.120 0.078 0.000 0.303 174 V C 0.514 176.521 176.094 -0.144 0.000 1.054 174 V CA -0.837 61.514 62.300 0.085 0.000 1.106 174 V CB 0.394 32.210 31.823 -0.011 0.000 0.957 174 V HN 0.254 nan 8.190 nan 0.000 0.486 175 A N 8.470 131.024 122.820 -0.442 0.000 2.366 175 A HA 0.492 4.859 4.320 0.078 0.000 0.249 175 A C -1.022 175.980 177.584 -0.970 0.000 1.084 175 A CA -0.559 50.740 52.037 -1.230 0.000 0.794 175 A CB -0.040 18.467 19.000 -0.822 0.000 1.034 175 A HN 0.798 nan 8.150 nan 0.000 0.491 176 P HA -0.218 nan 4.420 nan 0.000 0.217 176 P C 0.971 177.988 177.300 -0.472 0.000 1.150 176 P CA 1.671 64.336 63.100 -0.726 0.000 0.832 176 P CB 0.001 31.313 31.700 -0.647 0.000 0.787 177 E N 0.678 120.604 120.200 -0.458 0.000 2.268 177 E HA -0.148 4.250 4.350 0.078 0.000 0.195 177 E C 2.143 178.477 176.600 -0.443 0.000 0.995 177 E CA 0.582 56.788 56.400 -0.323 0.000 0.836 177 E CB -1.246 28.317 29.700 -0.229 0.000 0.763 177 E HN 0.311 nan 8.360 nan 0.000 0.491 178 L N 0.294 121.115 121.223 -0.671 0.000 2.376 178 L HA 0.038 4.426 4.340 0.078 0.000 0.219 178 L C 1.867 178.566 176.870 -0.284 0.000 1.133 178 L CA 0.543 54.920 54.840 -0.771 0.000 0.816 178 L CB 0.087 41.706 42.059 -0.733 0.000 0.933 178 L HN 0.069 nan 8.230 nan 0.000 0.449 179 L N -0.958 120.119 121.223 -0.243 0.000 2.664 179 L HA 0.126 4.513 4.340 0.078 0.000 0.233 179 L C 1.914 178.728 176.870 -0.093 0.000 1.113 179 L CA 0.114 54.869 54.840 -0.142 0.000 0.896 179 L CB 0.102 42.060 42.059 -0.169 0.000 1.163 179 L HN 0.134 nan 8.230 nan 0.000 0.497 180 K N -0.463 119.881 120.400 -0.092 0.000 2.464 180 K HA 0.190 4.557 4.320 0.078 0.000 0.206 180 K C 0.134 176.735 176.600 0.002 0.000 1.186 180 K CA -0.172 56.087 56.287 -0.047 0.000 0.990 180 K CB 0.952 33.413 32.500 -0.065 0.000 1.003 180 K HN -0.038 nan 8.250 nan 0.000 0.562 181 R N 0.841 121.366 120.500 0.042 0.000 2.599 181 R HA 0.266 4.653 4.340 0.078 0.000 0.295 181 R C 0.396 176.809 176.300 0.188 0.000 0.963 181 R CA -0.522 55.646 56.100 0.112 0.000 0.883 181 R CB 1.276 31.665 30.300 0.148 0.000 1.171 181 R HN 0.048 nan 8.270 nan 0.000 0.450 182 R N 0.948 121.505 120.500 0.095 0.000 2.081 182 R HA -0.031 4.356 4.340 0.078 0.000 0.235 182 R C -0.219 176.049 176.300 -0.053 0.000 1.131 182 R CA 1.536 57.660 56.100 0.040 0.000 0.960 182 R CB 0.476 30.772 30.300 -0.007 0.000 0.856 182 R HN 0.555 nan 8.270 nan 0.000 0.436 183 E N -1.078 119.073 120.200 -0.081 0.000 2.288 183 E HA 0.339 4.736 4.350 0.078 0.000 0.268 183 E C -1.493 174.994 176.600 -0.190 0.000 0.885 183 E CA -0.722 55.479 56.400 -0.331 0.000 0.767 183 E CB 1.796 31.353 29.700 -0.238 0.000 1.220 183 E HN 0.014 nan 8.360 nan 0.000 0.427 184 F N -1.766 118.139 119.950 -0.076 0.000 2.693 184 F HA 0.381 4.959 4.527 0.085 0.000 0.309 184 F C -0.594 175.146 175.800 -0.100 0.000 1.129 184 F CA -1.180 56.786 58.000 -0.057 0.000 0.948 184 F CB 0.688 39.675 39.000 -0.022 0.000 1.315 184 F HN 0.296 nan 8.300 nan 0.000 0.447 185 H N 1.410 120.591 119.070 0.185 0.000 2.767 185 H HA 0.385 4.987 4.556 0.077 0.000 0.316 185 H C 0.816 176.173 175.328 0.048 0.000 1.059 185 H CA 0.574 56.662 56.048 0.066 0.000 1.461 185 H CB 1.907 31.688 29.762 0.031 0.000 1.475 185 H HN 0.961 nan 8.280 nan 0.000 0.531 186 A N 4.425 127.239 122.820 -0.010 0.000 1.883 186 A HA -0.206 4.161 4.320 0.078 0.000 0.217 186 A C 2.112 179.531 177.584 -0.274 0.000 1.186 186 A CA 1.608 53.548 52.037 -0.161 0.000 0.624 186 A CB -0.261 18.502 19.000 -0.395 0.000 0.822 186 A HN 0.821 nan 8.150 nan 0.000 0.444 187 E N -0.432 119.464 120.200 -0.506 0.000 2.038 187 E HA -0.179 4.218 4.350 0.078 0.000 0.195 187 E C -0.567 176.072 176.600 0.064 0.000 1.000 187 E CA 1.534 57.733 56.400 -0.335 0.000 0.803 187 E CB -1.196 28.291 29.700 -0.356 0.000 0.750 187 E HN 0.485 nan 8.360 nan 0.000 0.448 188 P HA -0.103 nan 4.420 nan 0.000 0.225 188 P C 1.213 178.616 177.300 0.172 0.000 1.148 188 P CA 0.861 64.043 63.100 0.137 0.000 0.779 188 P CB 0.081 31.846 31.700 0.109 0.000 0.780 189 V N -0.724 119.259 119.914 0.115 0.000 2.719 189 V HA -0.134 4.033 4.120 0.078 0.000 0.252 189 V C 1.781 177.994 176.094 0.199 0.000 1.065 189 V CA 1.753 64.108 62.300 0.091 0.000 1.086 189 V CB -1.050 30.775 31.823 0.003 0.000 0.700 189 V HN 0.057 nan 8.190 nan 0.000 0.467 190 D N 0.095 120.623 120.400 0.213 0.000 2.249 190 D HA -0.033 4.654 4.640 0.078 0.000 0.205 190 D C 2.054 178.492 176.300 0.230 0.000 0.962 190 D CA 0.708 54.854 54.000 0.243 0.000 0.860 190 D CB 0.216 41.209 40.800 0.322 0.000 0.955 190 D HN 0.290 nan 8.370 nan 0.000 0.505 191 V N 0.314 120.378 119.914 0.250 0.000 2.407 191 V HA -0.118 4.049 4.120 0.078 0.000 0.245 191 V C 2.153 178.416 176.094 0.281 0.000 1.041 191 V CA 0.827 63.263 62.300 0.228 0.000 1.040 191 V CB -0.478 31.472 31.823 0.212 0.000 0.671 191 V HN 0.398 nan 8.190 nan 0.000 0.455 192 W N 2.132 123.518 121.300 0.143 0.000 2.321 192 W HA -0.272 4.423 4.660 0.058 0.000 0.306 192 W C 2.639 179.254 176.519 0.160 0.000 1.217 192 W CA 2.702 60.137 57.345 0.150 0.000 1.257 192 W CB -0.502 29.033 29.460 0.125 0.000 1.145 192 W HN 0.508 nan 8.180 nan 0.000 0.509 193 S N -0.315 115.653 115.700 0.446 0.000 2.402 193 S HA -0.191 4.326 4.470 0.078 0.000 0.229 193 S C 2.017 176.769 174.600 0.253 0.000 1.021 193 S CA 1.370 59.796 58.200 0.376 0.000 0.974 193 S CB -1.233 62.174 63.200 0.345 0.000 0.800 193 S HN 0.249 nan 8.310 nan 0.000 0.484 194 C N 1.910 121.344 119.300 0.223 0.000 2.435 194 C HA 0.157 4.664 4.460 0.078 0.000 0.279 194 C C 2.968 178.131 174.990 0.288 0.000 1.321 194 C CA 0.454 59.622 59.018 0.249 0.000 1.752 194 C CB -1.785 26.087 27.740 0.220 0.000 1.959 194 C HN 0.792 nan 8.230 nan 0.000 0.500 195 G N 0.335 109.221 108.800 0.143 0.000 2.394 195 G HA2 -0.093 3.914 3.960 0.078 0.000 0.215 195 G HA3 -0.093 3.914 3.960 0.078 0.000 0.215 195 G C 1.371 176.170 174.900 -0.168 0.000 1.165 195 G CA 0.475 45.550 45.100 -0.042 0.000 0.784 195 G HN 0.359 nan 8.290 nan 0.000 0.535 196 I N 1.168 121.630 120.570 -0.181 0.000 2.454 196 I HA -0.078 4.139 4.170 0.078 0.000 0.254 196 I C 2.766 178.797 176.117 -0.143 0.000 1.156 196 I CA 0.602 61.747 61.300 -0.257 0.000 1.433 196 I CB -0.651 37.215 38.000 -0.223 0.000 1.082 196 I HN 0.028 nan 8.210 nan 0.000 0.432 197 V N 0.222 120.166 119.914 0.049 0.000 2.488 197 V HA -0.165 4.002 4.120 0.078 0.000 0.246 197 V C 2.461 178.561 176.094 0.009 0.000 1.046 197 V CA 0.824 63.184 62.300 0.100 0.000 1.053 197 V CB -0.216 31.715 31.823 0.179 0.000 0.679 197 V HN 0.335 nan 8.190 nan 0.000 0.458 198 L N 0.893 122.099 121.223 -0.028 0.000 2.083 198 L HA -0.188 4.199 4.340 0.078 0.000 0.209 198 L C 2.786 179.522 176.870 -0.223 0.000 1.083 198 L CA 2.602 57.345 54.840 -0.163 0.000 0.752 198 L CB -0.651 41.157 42.059 -0.417 0.000 0.899 198 L HN 0.657 nan 8.230 nan 0.000 0.433 199 T N -3.223 111.177 114.554 -0.257 0.000 2.904 199 T HA -0.059 4.338 4.350 0.078 0.000 0.267 199 T C 1.861 176.370 174.700 -0.318 0.000 1.059 199 T CA 0.895 62.803 62.100 -0.320 0.000 1.137 199 T CB -0.220 68.381 68.868 -0.444 0.000 0.879 199 T HN 0.336 nan 8.240 nan 0.000 0.467 200 A N 1.839 124.501 122.820 -0.263 0.000 1.873 200 A HA 0.188 4.555 4.320 0.078 0.000 0.215 200 A C 2.565 180.050 177.584 -0.166 0.000 1.186 200 A CA 1.539 53.444 52.037 -0.220 0.000 0.616 200 A CB -0.825 18.098 19.000 -0.129 0.000 0.823 200 A HN 0.526 nan 8.150 nan 0.000 0.442 201 M N -1.201 118.333 119.600 -0.110 0.000 2.279 201 M HA -0.085 4.442 4.480 0.078 0.000 0.264 201 M C 0.964 177.219 176.300 -0.075 0.000 1.062 201 M CA 1.015 56.278 55.300 -0.061 0.000 1.099 201 M CB -0.123 32.491 32.600 0.023 0.000 1.394 201 M HN 0.276 nan 8.290 nan 0.000 0.426 202 L N -1.664 119.479 121.223 -0.133 0.000 2.693 202 L HA 0.248 4.635 4.340 0.078 0.000 0.235 202 L C 1.438 178.212 176.870 -0.159 0.000 1.127 202 L CA 0.562 55.319 54.840 -0.138 0.000 0.914 202 L CB -0.176 41.769 42.059 -0.190 0.000 1.193 202 L HN 0.129 nan 8.230 nan 0.000 0.502 203 A N -2.270 120.434 122.820 -0.194 0.000 2.664 203 A HA 0.518 4.885 4.320 0.078 0.000 0.222 203 A C 1.491 178.950 177.584 -0.208 0.000 1.320 203 A CA 0.505 52.412 52.037 -0.216 0.000 1.029 203 A CB -0.003 18.811 19.000 -0.311 0.000 1.318 203 A HN 0.316 nan 8.150 nan 0.000 0.589 204 G N 0.605 109.287 108.800 -0.197 0.000 2.187 204 G HA2 -0.241 3.766 3.960 0.078 0.000 0.261 204 G HA3 -0.241 3.766 3.960 0.078 0.000 0.261 204 G C -0.070 174.703 174.900 -0.211 0.000 1.000 204 G CA 1.395 46.380 45.100 -0.192 0.000 0.718 204 G HN 1.457 nan 8.290 nan 0.000 0.519 205 E N -1.369 118.674 120.200 -0.261 0.000 2.430 205 E HA 0.716 5.113 4.350 0.078 0.000 0.279 205 E C -0.647 175.722 176.600 -0.386 0.000 1.003 205 E CA -1.417 54.815 56.400 -0.280 0.000 0.801 205 E CB 0.928 30.468 29.700 -0.267 0.000 1.313 205 E HN 0.194 nan 8.360 nan 0.000 0.459 206 L N 2.492 123.485 121.223 -0.383 0.000 2.275 206 L HA 0.363 4.750 4.340 0.078 0.000 0.288 206 L C -1.355 175.122 176.870 -0.654 0.000 1.046 206 L CA -1.938 52.586 54.840 -0.528 0.000 0.805 206 L CB 1.179 42.979 42.059 -0.432 0.000 1.193 206 L HN 0.645 nan 8.230 nan 0.000 0.426 207 P HA -0.160 nan 4.420 nan 0.000 0.217 207 P C -0.663 176.286 177.300 -0.585 0.000 1.151 207 P CA 1.647 64.046 63.100 -1.169 0.000 0.849 207 P CB 0.039 30.540 31.700 -2.000 0.000 0.787 208 W N -2.767 118.456 121.300 -0.128 0.000 2.982 208 W HA 0.334 5.020 4.660 0.043 0.000 0.344 208 W C -0.144 176.335 176.519 -0.066 0.000 1.215 208 W CA -0.744 56.574 57.345 -0.045 0.000 1.182 208 W CB -0.537 28.958 29.460 0.058 0.000 1.437 208 W HN -0.403 nan 8.180 nan 0.000 0.570 209 D N 0.635 121.200 120.400 0.274 0.000 2.183 209 D HA -0.040 4.647 4.640 0.078 0.000 0.203 209 D C 0.196 176.614 176.300 0.197 0.000 0.969 209 D CA 1.757 55.851 54.000 0.157 0.000 0.842 209 D CB 0.265 41.126 40.800 0.101 0.000 0.957 209 D HN 0.433 nan 8.370 nan 0.000 0.484 210 Q N -1.462 118.485 119.800 0.244 0.000 2.503 210 Q HA 0.232 4.620 4.340 0.078 0.000 0.268 210 Q C -2.976 172.832 176.000 -0.320 0.000 0.982 210 Q CA -1.675 54.171 55.803 0.072 0.000 0.907 210 Q CB 1.599 30.326 28.738 -0.017 0.000 1.467 210 Q HN -0.209 nan 8.270 nan 0.000 0.394 211 P HA -0.030 nan 4.420 nan 0.000 0.235 211 P C -0.851 175.756 177.300 -1.156 0.000 1.720 211 P CA 0.481 62.718 63.100 -1.439 0.000 1.003 211 P CB -0.439 30.667 31.700 -0.990 0.000 1.968 212 S N -0.831 114.460 115.700 -0.681 0.000 2.536 212 S HA 0.220 4.737 4.470 0.078 0.000 0.287 212 S C 0.805 175.422 174.600 0.028 0.000 1.101 212 S CA -0.668 57.389 58.200 -0.238 0.000 0.950 212 S CB 1.875 64.981 63.200 -0.157 0.000 1.056 212 S HN 0.089 nan 8.310 nan 0.000 0.481 213 D N 3.195 123.661 120.400 0.110 0.000 2.191 213 D HA -0.279 4.408 4.640 0.078 0.000 0.190 213 D C 1.678 178.024 176.300 0.076 0.000 1.007 213 D CA 2.526 56.593 54.000 0.112 0.000 0.865 213 D CB -0.513 40.321 40.800 0.057 0.000 0.929 213 D HN 0.608 nan 8.370 nan 0.000 0.447 214 S N -1.625 114.099 115.700 0.042 0.000 2.571 214 S HA -0.097 4.420 4.470 0.078 0.000 0.245 214 S C 0.876 175.507 174.600 0.052 0.000 0.976 214 S CA 0.241 58.462 58.200 0.036 0.000 0.954 214 S CB -0.891 62.318 63.200 0.016 0.000 0.756 214 S HN 0.409 nan 8.310 nan 0.000 0.535 215 C N 3.248 122.593 119.300 0.076 0.000 2.258 215 C HA 0.390 4.897 4.460 0.078 0.000 0.321 215 C C 1.673 176.760 174.990 0.161 0.000 1.168 215 C CA -1.191 57.892 59.018 0.109 0.000 1.531 215 C CB 0.028 27.827 27.740 0.097 0.000 2.095 215 C HN 0.743 nan 8.230 nan 0.000 0.449 216 Q N 2.315 122.195 119.800 0.134 0.000 2.096 216 Q HA -0.321 4.066 4.340 0.078 0.000 0.218 216 Q C 1.699 177.811 176.000 0.187 0.000 1.069 216 Q CA 2.696 58.580 55.803 0.136 0.000 0.927 216 Q CB -0.355 28.452 28.738 0.115 0.000 1.064 216 Q HN 0.714 nan 8.270 nan 0.000 0.445 217 E N -0.907 119.448 120.200 0.259 0.000 2.077 217 E HA -0.171 4.226 4.350 0.078 0.000 0.193 217 E C 1.910 178.820 176.600 0.516 0.000 0.989 217 E CA 1.291 57.914 56.400 0.372 0.000 0.800 217 E CB -0.426 29.504 29.700 0.384 0.000 0.746 217 E HN 0.609 nan 8.360 nan 0.000 0.452 218 Y N 1.394 121.891 120.300 0.329 0.000 2.193 218 Y HA -0.227 4.378 4.550 0.091 0.000 0.285 218 Y C 2.432 178.383 175.900 0.085 0.000 1.166 218 Y CA 1.885 59.965 58.100 -0.034 0.000 1.181 218 Y CB -0.353 37.761 38.460 -0.576 0.000 0.976 218 Y HN -0.035 nan 8.280 nan 0.000 0.520 219 S N -0.151 115.566 115.700 0.028 0.000 2.371 219 S HA -0.144 4.373 4.470 0.078 0.000 0.224 219 S C 1.472 176.060 174.600 -0.021 0.000 1.029 219 S CA 1.205 59.369 58.200 -0.059 0.000 0.978 219 S CB -0.247 62.966 63.200 0.022 0.000 0.833 219 S HN 0.541 nan 8.310 nan 0.000 0.466 220 D N 0.320 120.772 120.400 0.086 0.000 2.310 220 D HA -0.082 4.605 4.640 0.078 0.000 0.212 220 D C 1.379 177.729 176.300 0.082 0.000 0.965 220 D CA 0.387 54.430 54.000 0.071 0.000 0.879 220 D CB -0.170 40.686 40.800 0.094 0.000 0.921 220 D HN 0.584 nan 8.370 nan 0.000 0.510 221 W N 2.057 123.328 121.300 -0.049 0.000 2.518 221 W HA -0.067 4.649 4.660 0.093 0.000 0.273 221 W C 1.056 177.442 176.519 -0.222 0.000 1.247 221 W CA 0.602 57.865 57.345 -0.137 0.000 1.288 221 W CB 0.267 29.755 29.460 0.048 0.000 1.107 221 W HN -0.061 nan 8.180 nan 0.000 0.586 222 K N 0.004 120.251 120.400 -0.255 0.000 2.361 222 K HA -0.047 4.320 4.320 0.078 0.000 0.196 222 K C 1.554 178.008 176.600 -0.243 0.000 1.039 222 K CA 0.637 56.724 56.287 -0.334 0.000 1.001 222 K CB -0.018 32.300 32.500 -0.304 0.000 0.795 222 K HN 0.007 nan 8.250 nan 0.000 0.495 223 E N 1.145 121.243 120.200 -0.171 0.000 2.299 223 E HA -0.027 4.370 4.350 0.078 0.000 0.193 223 E C 0.004 176.513 176.600 -0.151 0.000 0.998 223 E CA 0.431 56.761 56.400 -0.117 0.000 0.851 223 E CB 0.217 29.887 29.700 -0.050 0.000 0.795 223 E HN 0.178 nan 8.360 nan 0.000 0.492 224 K N 0.109 120.370 120.400 -0.232 0.000 3.365 224 K HA -0.126 4.241 4.320 0.078 0.000 0.291 224 K C -0.259 176.241 176.600 -0.166 0.000 1.295 224 K CA 0.285 56.411 56.287 -0.269 0.000 0.851 224 K CB -1.523 30.829 32.500 -0.247 0.000 1.406 224 K HN 0.038 nan 8.250 nan 0.000 0.506 225 K N 1.505 121.797 120.400 -0.180 0.000 3.233 225 K HA -0.003 4.364 4.320 0.078 0.000 0.283 225 K C 1.239 177.614 176.600 -0.375 0.000 1.209 225 K CA 0.756 56.799 56.287 -0.406 0.000 1.197 225 K CB -0.280 31.894 32.500 -0.542 0.000 1.431 225 K HN 0.299 nan 8.250 nan 0.000 0.326 226 T N -1.904 112.585 114.554 -0.109 0.000 3.155 226 T HA -0.140 4.257 4.350 0.078 0.000 0.264 226 T C 0.720 175.497 174.700 0.130 0.000 1.160 226 T CA 0.134 62.285 62.100 0.084 0.000 1.075 226 T CB -0.747 68.183 68.868 0.104 0.000 0.921 226 T HN 0.347 nan 8.240 nan 0.000 0.533 227 Y N 1.030 121.413 120.300 0.139 0.000 2.497 227 Y HA 0.421 5.020 4.550 0.082 0.000 0.334 227 Y C 1.083 177.049 175.900 0.111 0.000 1.199 227 Y CA -2.528 55.633 58.100 0.102 0.000 1.425 227 Y CB -0.033 38.466 38.460 0.065 0.000 1.291 227 Y HN -0.025 nan 8.280 nan 0.000 0.562 228 L N 0.216 121.629 121.223 0.316 0.000 4.480 228 L HA -0.422 3.965 4.340 0.078 0.000 0.497 228 L C -0.497 176.457 176.870 0.141 0.000 0.976 228 L CA 1.231 56.193 54.840 0.204 0.000 0.966 228 L CB -1.641 40.536 42.059 0.197 0.000 1.767 228 L HN 0.698 nan 8.230 nan 0.000 1.141 229 N N -1.340 117.431 118.700 0.119 0.000 2.466 229 N HA 0.286 5.073 4.740 0.078 0.000 0.294 229 N C -1.330 174.179 175.510 -0.001 0.000 1.129 229 N CA -1.975 51.111 53.050 0.058 0.000 0.931 229 N CB 0.773 39.298 38.487 0.064 0.000 1.193 229 N HN -0.323 nan 8.380 nan 0.000 0.500 230 P HA -0.231 nan 4.420 nan 0.000 0.232 230 P C -0.179 176.770 177.300 -0.585 0.000 1.148 230 P CA 1.803 64.593 63.100 -0.516 0.000 0.889 230 P CB -0.036 31.164 31.700 -0.834 0.000 0.745 231 W N -0.875 120.372 121.300 -0.087 0.000 3.316 231 W HA 0.219 4.927 4.660 0.080 0.000 0.327 231 W C 1.704 178.196 176.519 -0.046 0.000 1.232 231 W CA -0.102 57.193 57.345 -0.084 0.000 1.805 231 W CB -0.861 28.593 29.460 -0.010 0.000 1.090 231 W HN 0.077 nan 8.180 nan 0.000 0.654 232 K N 0.618 121.087 120.400 0.116 0.000 2.486 232 K HA 0.078 4.445 4.320 0.078 0.000 0.194 232 K C 1.218 177.837 176.600 0.032 0.000 1.033 232 K CA 0.908 57.249 56.287 0.090 0.000 1.004 232 K CB -0.128 32.422 32.500 0.082 0.000 0.798 232 K HN 0.066 nan 8.250 nan 0.000 0.495 233 K N 0.640 121.031 120.400 -0.016 0.000 2.379 233 K HA 0.224 4.591 4.320 0.078 0.000 0.194 233 K C 0.100 176.672 176.600 -0.047 0.000 1.031 233 K CA 0.039 56.298 56.287 -0.046 0.000 1.037 233 K CB 0.315 32.757 32.500 -0.096 0.000 0.824 233 K HN 0.120 nan 8.250 nan 0.000 0.516 234 I N 1.611 122.163 120.570 -0.029 0.000 2.385 234 I HA 0.045 4.262 4.170 0.078 0.000 0.294 234 I C 0.312 176.410 176.117 -0.032 0.000 0.988 234 I CA -0.733 60.534 61.300 -0.055 0.000 1.265 234 I CB 0.941 38.914 38.000 -0.045 0.000 1.388 234 I HN 0.075 nan 8.210 nan 0.000 0.480 235 D N 3.537 123.898 120.400 -0.064 0.000 2.362 235 D HA -0.021 4.666 4.640 0.078 0.000 0.242 235 D C 1.267 177.547 176.300 -0.034 0.000 1.132 235 D CA 0.048 54.031 54.000 -0.028 0.000 0.907 235 D CB 1.428 42.224 40.800 -0.007 0.000 1.195 235 D HN 0.667 nan 8.370 nan 0.000 0.429 236 S N 2.797 118.504 115.700 0.012 0.000 2.402 236 S HA -0.220 4.297 4.470 0.078 0.000 0.233 236 S C 1.866 176.479 174.600 0.021 0.000 1.030 236 S CA 1.454 59.671 58.200 0.028 0.000 1.003 236 S CB -0.280 62.946 63.200 0.043 0.000 0.813 236 S HN 0.548 nan 8.310 nan 0.000 0.477 237 A N 3.429 126.267 122.820 0.030 0.000 1.828 237 A HA 0.084 4.451 4.320 0.078 0.000 0.215 237 A C 0.447 177.986 177.584 -0.075 0.000 1.203 237 A CA 1.369 53.459 52.037 0.088 0.000 0.614 237 A CB -1.727 17.433 19.000 0.267 0.000 0.844 237 A HN 0.639 nan 8.150 nan 0.000 0.445 238 P HA -0.093 nan 4.420 nan 0.000 0.226 238 P C 1.365 178.382 177.300 -0.472 0.000 1.153 238 P CA 0.761 63.260 63.100 -1.000 0.000 0.777 238 P CB -0.039 30.636 31.700 -1.708 0.000 0.794 239 L N 0.220 121.307 121.223 -0.228 0.000 2.179 239 L HA 0.133 4.520 4.340 0.078 0.000 0.208 239 L C 2.450 179.320 176.870 -0.000 0.000 1.096 239 L CA 1.421 56.205 54.840 -0.094 0.000 0.779 239 L CB -1.631 40.431 42.059 0.005 0.000 0.922 239 L HN -0.106 nan 8.230 nan 0.000 0.443 240 A N -0.574 122.278 122.820 0.053 0.000 1.933 240 A HA -0.179 4.189 4.320 0.078 0.000 0.218 240 A C 2.180 179.827 177.584 0.104 0.000 1.175 240 A CA 1.775 53.890 52.037 0.130 0.000 0.628 240 A CB -0.853 18.202 19.000 0.091 0.000 0.814 240 A HN 0.456 nan 8.150 nan 0.000 0.444 241 L N -0.236 121.010 121.223 0.038 0.000 2.056 241 L HA -0.045 4.342 4.340 0.078 0.000 0.207 241 L C 2.169 179.042 176.870 0.005 0.000 1.078 241 L CA 1.637 56.505 54.840 0.047 0.000 0.749 241 L CB -0.666 41.415 42.059 0.036 0.000 0.901 241 L HN 0.370 nan 8.230 nan 0.000 0.433 242 L N -0.969 120.206 121.223 -0.080 0.000 2.131 242 L HA -0.228 4.159 4.340 0.078 0.000 0.210 242 L C 2.673 179.582 176.870 0.065 0.000 1.092 242 L CA 0.970 55.761 54.840 -0.083 0.000 0.759 242 L CB -0.891 41.078 42.059 -0.150 0.000 0.903 242 L HN 0.425 nan 8.230 nan 0.000 0.435 243 H N 0.555 119.686 119.070 0.102 0.000 2.387 243 H HA -0.140 4.465 4.556 0.081 0.000 0.299 243 H C 2.216 177.559 175.328 0.025 0.000 1.090 243 H CA 1.380 57.420 56.048 -0.014 0.000 1.332 243 H CB 0.127 29.790 29.762 -0.166 0.000 1.386 243 H HN 0.353 nan 8.280 nan 0.000 0.516 244 K N -0.071 120.417 120.400 0.147 0.000 2.103 244 K HA -0.011 4.356 4.320 0.078 0.000 0.204 244 K C 2.309 178.986 176.600 0.128 0.000 1.052 244 K CA 0.798 57.156 56.287 0.118 0.000 0.945 244 K CB 0.281 32.843 32.500 0.102 0.000 0.722 244 K HN 0.180 nan 8.250 nan 0.000 0.443 245 I N 1.035 121.669 120.570 0.105 0.000 2.206 245 I HA -0.178 4.039 4.170 0.078 0.000 0.239 245 I C 1.333 177.488 176.117 0.064 0.000 1.078 245 I CA 0.830 62.186 61.300 0.093 0.000 1.367 245 I CB -0.085 37.934 38.000 0.033 0.000 1.078 245 I HN 0.035 nan 8.210 nan 0.000 0.413 246 L N 2.396 123.584 121.223 -0.058 0.000 2.994 246 L HA 0.048 4.435 4.340 0.078 0.000 0.256 246 L C -0.251 176.864 176.870 0.408 0.000 1.315 246 L CA -0.276 54.443 54.840 -0.202 0.000 1.143 246 L CB -0.843 41.106 42.059 -0.183 0.000 1.530 246 L HN 0.023 nan 8.230 nan 0.000 0.422 247 V N 0.216 120.384 119.914 0.423 0.000 2.546 247 V HA 0.006 4.173 4.120 0.078 0.000 0.284 247 V C 1.305 177.726 176.094 0.545 0.000 1.050 247 V CA -0.120 62.405 62.300 0.376 0.000 0.981 247 V CB 1.974 33.940 31.823 0.237 0.000 0.990 247 V HN 0.455 nan 8.190 nan 0.000 0.474 248 E N 4.252 124.687 120.200 0.392 0.000 2.016 248 E HA -0.138 4.259 4.350 0.078 0.000 0.190 248 E C 1.218 177.909 176.600 0.153 0.000 0.985 248 E CA 0.640 57.219 56.400 0.297 0.000 0.802 248 E CB -0.020 29.808 29.700 0.214 0.000 0.762 248 E HN 0.814 nan 8.360 nan 0.000 0.448 249 N N 1.820 120.591 118.700 0.117 0.000 2.386 249 N HA -0.047 4.740 4.740 0.078 0.000 0.273 249 N C -1.677 173.891 175.510 0.096 0.000 1.331 249 N CA -0.729 52.368 53.050 0.079 0.000 0.891 249 N CB 0.930 39.453 38.487 0.061 0.000 1.139 249 N HN 0.101 nan 8.380 nan 0.000 0.487 250 P HA -0.111 nan 4.420 nan 0.000 0.221 250 P C 0.510 177.851 177.300 0.068 0.000 1.145 250 P CA 1.071 64.223 63.100 0.086 0.000 0.795 250 P CB 0.267 32.006 31.700 0.065 0.000 0.775 251 S N -0.580 115.150 115.700 0.049 0.000 2.527 251 S HA 0.179 4.696 4.470 0.078 0.000 0.222 251 S C 1.864 176.481 174.600 0.028 0.000 0.985 251 S CA 0.716 58.925 58.200 0.016 0.000 0.921 251 S CB -0.265 62.944 63.200 0.015 0.000 0.772 251 S HN 0.228 nan 8.310 nan 0.000 0.529 252 A N 0.712 123.564 122.820 0.053 0.000 2.390 252 A HA 0.393 4.760 4.320 0.078 0.000 0.232 252 A C 0.927 178.558 177.584 0.078 0.000 1.233 252 A CA -0.295 51.774 52.037 0.054 0.000 0.907 252 A CB 0.141 19.172 19.000 0.051 0.000 0.967 252 A HN 0.265 nan 8.150 nan 0.000 0.512 253 R N -0.174 120.390 120.500 0.106 0.000 2.893 253 R HA 0.357 4.744 4.340 0.078 0.000 0.279 253 R C 0.207 176.573 176.300 0.110 0.000 1.076 253 R CA 0.123 56.310 56.100 0.144 0.000 1.203 253 R CB 0.179 30.594 30.300 0.191 0.000 1.137 253 R HN 0.449 nan 8.270 nan 0.000 0.541 254 I N -0.110 120.534 120.570 0.122 0.000 2.834 254 I HA 0.280 4.497 4.170 0.078 0.000 0.305 254 I C -0.304 175.871 176.117 0.097 0.000 1.008 254 I CA -0.238 61.120 61.300 0.097 0.000 1.273 254 I CB 1.244 39.306 38.000 0.103 0.000 1.432 254 I HN 0.806 nan 8.210 nan 0.000 0.557 255 T N 2.944 117.542 114.554 0.073 0.000 2.908 255 T HA 0.412 4.809 4.350 0.078 0.000 0.290 255 T C 1.309 176.039 174.700 0.051 0.000 1.034 255 T CA -0.734 61.407 62.100 0.070 0.000 1.010 255 T CB 1.557 70.457 68.868 0.054 0.000 1.068 255 T HN 0.539 nan 8.240 nan 0.000 0.481 256 I N 1.168 121.769 120.570 0.051 0.000 2.181 256 I HA -0.161 4.056 4.170 0.078 0.000 0.247 256 I C -0.768 175.328 176.117 -0.034 0.000 1.081 256 I CA 1.678 62.979 61.300 0.003 0.000 1.340 256 I CB -1.319 36.680 38.000 -0.002 0.000 1.036 256 I HN 0.547 nan 8.210 nan 0.000 0.417 257 P HA -0.153 nan 4.420 nan 0.000 0.215 257 P C 1.064 178.342 177.300 -0.037 0.000 1.157 257 P CA 1.492 64.582 63.100 -0.017 0.000 0.868 257 P CB -0.040 31.667 31.700 0.012 0.000 0.788 258 D N -1.258 119.134 120.400 -0.013 0.000 2.348 258 D HA -0.011 4.676 4.640 0.078 0.000 0.216 258 D C 1.838 178.120 176.300 -0.030 0.000 0.970 258 D CA 0.599 54.594 54.000 -0.008 0.000 0.889 258 D CB -0.270 40.542 40.800 0.021 0.000 0.912 258 D HN 0.232 nan 8.370 nan 0.000 0.524 259 I N 0.711 121.238 120.570 -0.072 0.000 2.439 259 I HA -0.169 4.048 4.170 0.078 0.000 0.251 259 I C 2.218 178.051 176.117 -0.473 0.000 1.139 259 I CA 0.713 61.941 61.300 -0.121 0.000 1.438 259 I CB 0.079 38.047 38.000 -0.054 0.000 1.085 259 I HN -0.158 nan 8.210 nan 0.000 0.427 260 K N 0.803 120.906 120.400 -0.495 0.000 2.283 260 K HA -0.075 4.292 4.320 0.078 0.000 0.202 260 K C 1.543 178.054 176.600 -0.149 0.000 1.048 260 K CA 0.793 56.756 56.287 -0.540 0.000 0.948 260 K CB -0.050 32.315 32.500 -0.224 0.000 0.742 260 K HN 0.219 nan 8.250 nan 0.000 0.458 261 K N 1.322 121.676 120.400 -0.077 0.000 2.444 261 K HA 0.011 4.378 4.320 0.078 0.000 0.193 261 K C -0.001 176.638 176.600 0.064 0.000 1.024 261 K CA 0.027 56.323 56.287 0.014 0.000 1.077 261 K CB -0.145 32.363 32.500 0.013 0.000 0.833 261 K HN 0.195 nan 8.250 nan 0.000 0.517 262 D N 0.941 121.393 120.400 0.087 0.000 2.372 262 D HA -0.006 4.682 4.640 0.078 0.000 0.243 262 D C 1.391 177.834 176.300 0.238 0.000 1.121 262 D CA -0.067 54.042 54.000 0.183 0.000 0.898 262 D CB 1.044 42.002 40.800 0.263 0.000 1.202 262 D HN -0.100 nan 8.370 nan 0.000 0.428 263 R N 2.947 123.576 120.500 0.214 0.000 2.070 263 R HA -0.164 4.224 4.340 0.078 0.000 0.232 263 R C 1.843 178.278 176.300 0.225 0.000 1.138 263 R CA 1.483 57.699 56.100 0.192 0.000 0.936 263 R CB -0.547 29.851 30.300 0.163 0.000 0.839 263 R HN 0.787 nan 8.270 nan 0.000 0.429 264 W N 0.609 121.984 121.300 0.124 0.000 2.342 264 W HA -0.274 4.435 4.660 0.081 0.000 0.297 264 W C 1.867 178.477 176.519 0.151 0.000 1.213 264 W CA 1.709 59.116 57.345 0.103 0.000 1.251 264 W CB -0.616 28.882 29.460 0.064 0.000 1.136 264 W HN 0.260 nan 8.180 nan 0.000 0.526 265 Y N 1.291 121.606 120.300 0.025 0.000 2.315 265 Y HA -0.215 4.381 4.550 0.077 0.000 0.288 265 Y C 1.215 177.094 175.900 -0.034 0.000 1.154 265 Y CA 2.467 60.538 58.100 -0.047 0.000 1.229 265 Y CB -0.558 38.068 38.460 0.277 0.000 0.980 265 Y HN 0.004 nan 8.280 nan 0.000 0.540 266 N N -0.300 118.462 118.700 0.103 0.000 2.204 266 N HA 0.061 4.848 4.740 0.078 0.000 0.219 266 N C -0.670 174.813 175.510 -0.045 0.000 1.151 266 N CA -0.211 52.862 53.050 0.038 0.000 0.867 266 N CB 0.274 38.831 38.487 0.116 0.000 1.043 266 N HN 0.070 nan 8.380 nan 0.000 0.516 267 K N 2.071 122.395 120.400 -0.126 0.000 2.234 267 K HA 0.300 4.667 4.320 0.078 0.000 0.282 267 K C -2.709 173.803 176.600 -0.145 0.000 1.039 267 K CA -1.703 54.522 56.287 -0.104 0.000 0.928 267 K CB 0.782 33.233 32.500 -0.081 0.000 1.039 267 K HN -0.199 nan 8.250 nan 0.000 0.470 268 P HA -0.142 nan 4.420 nan 0.000 0.266 268 P C 0.942 178.191 177.300 -0.084 0.000 1.195 268 P CA -0.219 62.835 63.100 -0.077 0.000 0.768 268 P CB 0.480 32.154 31.700 -0.043 0.000 0.838 269 L N 0.001 121.170 121.223 -0.089 0.000 3.842 269 L HA -0.341 4.046 4.340 0.078 0.000 0.410 269 L C 0.309 177.128 176.870 -0.084 0.000 4.049 269 L CA 2.164 56.955 54.840 -0.080 0.000 0.869 269 L CB -1.495 40.535 42.059 -0.048 0.000 3.237 269 L HN 0.445 nan 8.230 nan 0.000 0.613 270 K N 0.000 120.364 120.400 -0.060 0.000 2.780 270 K HA 0.000 4.367 4.320 0.078 0.000 0.191 270 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 270 K CB 0.000 32.523 32.500 0.038 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543