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 3k1t_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXVPHLTTA LTGPLLTLEK RLLDNXPRIE HWFRSQWQEY GAPFYASVDL DATA SEQUENCE RNAGFKLAPV DTNLFPGGFN NLNPDFLPLC IQAAXVAVEK ICPDARRLLL DATA SEQUENCE IPENHTRNTF YLRNVHALTH ILRQAGLEVR IGSIAPEITA PTFLETHDGH DATA SEQUENCE SILLEPVRRK ANRLELDNFD SCAILLNNDL SGGIPDILQG LEQSLIPPLH DATA SEQUENCE AGWATRRKSN HFTAYDRVVE EFAPLIDIDP WLLNPYFDTC GGLDFHARLG DATA SEQUENCE EEQLAEKVDS LLAKIRRKYA EYGVKQEPFV IVKADAGTYG XGIXTVKSAD DATA SEQUENCE DVRDLNRKQR NKXSVVKEGL KVSEVILQEG VYTFEHLKDA VAEPVIYXXD DATA SEQUENCE HFVVGGFYRV HTSRGADENL NAPGXHFEPL TFETPCSTPD CAGAPDAAPN DATA SEQUENCE RFYAYGVVAR LALLAATIEL QETD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.924 174.900 0.041 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 4 P HA 0.462 nan 4.420 nan 0.000 0.271 4 P C -1.089 175.902 177.300 -0.515 0.000 1.218 4 P CA 0.330 63.189 63.100 -0.402 0.000 0.780 4 P CB 0.105 31.438 31.700 -0.613 0.000 0.901 5 H N 0.826 119.914 119.070 0.030 0.000 2.690 5 H HA 0.328 4.883 4.556 -0.001 0.000 0.368 5 H C 0.059 175.447 175.328 0.101 0.000 1.150 5 H CA -0.777 55.308 56.048 0.062 0.000 1.174 5 H CB 1.141 30.930 29.762 0.044 0.000 1.684 5 H HN 0.252 nan 8.280 nan 0.000 0.538 6 L N 1.516 122.873 121.223 0.223 0.000 2.485 6 L HA 0.015 4.354 4.340 -0.001 0.000 0.275 6 L C 1.308 178.270 176.870 0.154 0.000 1.207 6 L CA 0.227 55.189 54.840 0.204 0.000 0.855 6 L CB 0.539 42.693 42.059 0.159 0.000 1.114 6 L HN 0.748 nan 8.230 nan 0.000 0.485 7 T N -2.682 111.962 114.554 0.151 0.000 3.214 7 T HA 0.103 4.452 4.350 -0.001 0.000 0.264 7 T C 0.297 174.949 174.700 -0.080 0.000 1.012 7 T CA -0.400 61.701 62.100 0.002 0.000 0.901 7 T CB 0.041 68.829 68.868 -0.133 0.000 1.070 7 T HN 0.563 nan 8.240 nan 0.000 0.561 8 T N -0.042 114.465 114.554 -0.080 0.000 2.876 8 T HA 0.675 5.024 4.350 -0.001 0.000 0.289 8 T C 0.879 175.528 174.700 -0.084 0.000 1.014 8 T CA -0.129 61.855 62.100 -0.192 0.000 0.986 8 T CB 1.418 70.045 68.868 -0.403 0.000 1.021 8 T HN 0.133 nan 8.240 nan 0.000 0.458 9 A N 3.598 126.368 122.820 -0.083 0.000 2.195 9 A HA 0.339 4.659 4.320 -0.001 0.000 0.210 9 A C 0.896 178.470 177.584 -0.016 0.000 1.165 9 A CA 0.004 52.019 52.037 -0.037 0.000 0.806 9 A CB -0.259 18.720 19.000 -0.036 0.000 0.847 9 A HN 0.618 nan 8.150 nan 0.000 0.482 10 L N 2.141 123.348 121.223 -0.027 0.000 2.375 10 L HA 0.285 4.625 4.340 -0.001 0.000 0.276 10 L C 1.031 177.943 176.870 0.070 0.000 1.162 10 L CA 1.021 55.878 54.840 0.029 0.000 0.991 10 L CB 0.202 42.280 42.059 0.032 0.000 1.315 10 L HN 0.266 nan 8.230 nan 0.000 0.431 11 T N -1.554 113.038 114.554 0.064 0.000 3.111 11 T HA 0.215 4.564 4.350 -0.001 0.000 0.284 11 T C 1.553 176.294 174.700 0.068 0.000 0.983 11 T CA 0.171 62.309 62.100 0.065 0.000 0.900 11 T CB 0.383 69.280 68.868 0.048 0.000 1.132 11 T HN 0.435 nan 8.240 nan 0.000 0.531 12 G N 3.059 111.910 108.800 0.085 0.000 2.513 12 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.219 12 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.219 12 G C -0.612 174.341 174.900 0.088 0.000 1.160 12 G CA 1.034 46.189 45.100 0.092 0.000 0.767 12 G HN 0.468 nan 8.290 nan 0.000 0.571 13 P HA -0.018 nan 4.420 nan 0.000 0.217 13 P C 2.017 179.324 177.300 0.012 0.000 1.151 13 P CA 0.423 63.532 63.100 0.015 0.000 0.828 13 P CB -0.090 31.531 31.700 -0.131 0.000 0.788 14 L N -1.025 120.207 121.223 0.015 0.000 2.017 14 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 14 L C 1.992 178.879 176.870 0.027 0.000 1.073 14 L CA 1.974 56.821 54.840 0.011 0.000 0.745 14 L CB -1.434 40.633 42.059 0.013 0.000 0.894 14 L HN -0.161 nan 8.230 nan 0.000 0.432 15 L N -0.685 120.560 121.223 0.037 0.000 2.141 15 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 15 L C 2.424 179.322 176.870 0.046 0.000 1.094 15 L CA 1.994 56.858 54.840 0.040 0.000 0.763 15 L CB -1.245 40.840 42.059 0.042 0.000 0.908 15 L HN 0.293 nan 8.230 nan 0.000 0.437 16 T N -0.454 114.131 114.554 0.053 0.000 2.708 16 T HA -0.205 4.145 4.350 -0.001 0.000 0.266 16 T C 1.849 176.580 174.700 0.051 0.000 1.037 16 T CA 1.525 63.660 62.100 0.058 0.000 1.146 16 T CB -0.392 68.524 68.868 0.079 0.000 0.865 16 T HN 0.175 nan 8.240 nan 0.000 0.435 17 L N 1.528 122.778 121.223 0.046 0.000 1.990 17 L HA -0.130 4.210 4.340 -0.001 0.000 0.213 17 L C 2.280 179.188 176.870 0.063 0.000 1.072 17 L CA 1.907 56.777 54.840 0.049 0.000 0.755 17 L CB -0.774 41.309 42.059 0.039 0.000 0.889 17 L HN 0.278 nan 8.230 nan 0.000 0.432 18 E N -0.500 119.735 120.200 0.059 0.000 2.058 18 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 18 E C 2.161 178.809 176.600 0.080 0.000 0.997 18 E CA 1.720 58.166 56.400 0.075 0.000 0.801 18 E CB -0.163 29.569 29.700 0.054 0.000 0.746 18 E HN 0.518 nan 8.360 nan 0.000 0.450 19 K N 0.313 120.749 120.400 0.059 0.000 2.057 19 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 19 K C 2.195 178.824 176.600 0.048 0.000 1.049 19 K CA 0.828 57.145 56.287 0.049 0.000 0.931 19 K CB -0.020 32.504 32.500 0.039 0.000 0.714 19 K HN -0.050 nan 8.250 nan 0.000 0.440 20 R N 1.109 121.634 120.500 0.042 0.000 2.091 20 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 20 R C 2.328 178.653 176.300 0.041 0.000 1.136 20 R CA 1.203 57.315 56.100 0.020 0.000 0.959 20 R CB -1.012 29.286 30.300 -0.004 0.000 0.856 20 R HN 0.258 nan 8.270 nan 0.000 0.437 21 L N 0.315 121.598 121.223 0.100 0.000 2.046 21 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 21 L C 2.256 179.252 176.870 0.210 0.000 1.077 21 L CA 1.102 56.062 54.840 0.200 0.000 0.747 21 L CB -0.453 41.776 42.059 0.285 0.000 0.896 21 L HN 0.095 nan 8.230 nan 0.000 0.432 22 L N -0.694 120.617 121.223 0.146 0.000 2.478 22 L HA -0.099 4.241 4.340 -0.001 0.000 0.223 22 L C 1.545 178.444 176.870 0.047 0.000 1.140 22 L CA 0.421 55.310 54.840 0.082 0.000 0.842 22 L CB -0.314 41.779 42.059 0.057 0.000 0.953 22 L HN 0.205 nan 8.230 nan 0.000 0.452 23 D N -0.728 119.699 120.400 0.045 0.000 2.339 23 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 23 D C 0.447 176.759 176.300 0.020 0.000 1.050 23 D CA 0.207 54.221 54.000 0.023 0.000 0.856 23 D CB 0.462 41.269 40.800 0.013 0.000 0.922 23 D HN 0.159 nan 8.370 nan 0.000 0.518 27 R N 0.642 121.228 120.500 0.142 0.000 2.083 27 R HA 0.002 4.342 4.340 -0.001 0.000 0.237 27 R C 2.097 178.536 176.300 0.231 0.000 1.137 27 R CA 1.885 58.073 56.100 0.146 0.000 0.951 27 R CB -0.454 29.872 30.300 0.044 0.000 0.851 27 R HN 0.219 nan 8.270 nan 0.000 0.434 28 I N 0.753 121.459 120.570 0.226 0.000 2.179 28 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 28 I C 2.200 178.616 176.117 0.498 0.000 1.088 28 I CA 1.259 62.755 61.300 0.327 0.000 1.357 28 I CB -0.272 37.971 38.000 0.405 0.000 1.051 28 I HN 0.217 nan 8.210 nan 0.000 0.409 29 E N -0.137 120.355 120.200 0.488 0.000 2.106 29 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 29 E C 2.038 178.879 176.600 0.402 0.000 0.984 29 E CA 1.109 57.810 56.400 0.503 0.000 0.806 29 E CB -0.630 29.309 29.700 0.399 0.000 0.750 29 E HN 0.597 nan 8.360 nan 0.000 0.458 30 H N -0.793 118.433 119.070 0.260 0.000 2.353 30 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 30 H C 1.963 177.396 175.328 0.176 0.000 1.090 30 H CA 1.749 57.909 56.048 0.187 0.000 1.327 30 H CB -0.291 29.558 29.762 0.145 0.000 1.383 30 H HN 0.251 nan 8.280 nan 0.000 0.508 31 W N 0.840 122.138 121.300 -0.003 0.000 2.355 31 W HA -0.206 4.453 4.660 -0.001 0.000 0.309 31 W C 1.994 178.357 176.519 -0.259 0.000 1.206 31 W CA 1.670 58.923 57.345 -0.153 0.000 1.284 31 W CB -0.754 28.635 29.460 -0.119 0.000 1.145 31 W HN 0.062 nan 8.180 nan 0.000 0.502 32 F N 0.745 120.705 119.950 0.016 0.000 2.126 32 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 32 F C 2.595 177.980 175.800 -0.691 0.000 1.096 32 F CA 2.195 59.927 58.000 -0.448 0.000 1.255 32 F CB -1.124 37.868 39.000 -0.014 0.000 0.997 32 F HN -0.213 nan 8.300 nan 0.000 0.479 33 R N -0.363 120.086 120.500 -0.086 0.000 2.091 33 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 33 R C 2.345 178.485 176.300 -0.267 0.000 1.136 33 R CA 1.680 57.721 56.100 -0.097 0.000 0.959 33 R CB -0.740 29.557 30.300 -0.005 0.000 0.856 33 R HN 0.195 nan 8.270 nan 0.000 0.437 34 S N 0.732 116.174 115.700 -0.429 0.000 2.370 34 S HA -0.152 4.318 4.470 -0.001 0.000 0.226 34 S C 1.853 176.173 174.600 -0.465 0.000 1.033 34 S CA 1.092 59.036 58.200 -0.427 0.000 1.011 34 S CB -0.110 62.808 63.200 -0.470 0.000 0.852 34 S HN 0.299 nan 8.310 nan 0.000 0.457 35 Q N 0.292 119.656 119.800 -0.725 0.000 2.084 35 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 35 Q C 1.922 177.695 176.000 -0.380 0.000 0.978 35 Q CA 1.282 56.670 55.803 -0.692 0.000 0.844 35 Q CB -0.618 27.432 28.738 -1.146 0.000 0.898 35 Q HN 0.756 nan 8.270 nan 0.000 0.426 36 W N 1.558 122.742 121.300 -0.193 0.000 2.402 36 W HA -0.104 4.556 4.660 -0.000 0.000 0.286 36 W C 2.315 178.766 176.519 -0.113 0.000 1.221 36 W CA 0.182 57.432 57.345 -0.158 0.000 1.257 36 W CB -0.131 29.095 29.460 -0.390 0.000 1.120 36 W HN 0.252 nan 8.180 nan 0.000 0.551 37 Q N 0.508 120.319 119.800 0.018 0.000 2.124 37 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 37 Q C 2.038 177.984 176.000 -0.089 0.000 0.977 37 Q CA 1.771 57.560 55.803 -0.024 0.000 0.850 37 Q CB -0.259 28.438 28.738 -0.069 0.000 0.901 37 Q HN 0.466 nan 8.270 nan 0.000 0.429 38 E N -0.537 119.544 120.200 -0.199 0.000 2.076 38 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 38 E C 0.883 177.215 176.600 -0.447 0.000 0.979 38 E CA 0.844 56.998 56.400 -0.409 0.000 0.807 38 E CB 0.218 29.515 29.700 -0.670 0.000 0.761 38 E HN 0.364 nan 8.360 nan 0.000 0.454 39 Y N -0.621 119.681 120.300 0.004 0.000 2.483 39 Y HA 0.340 4.890 4.550 -0.001 0.000 0.258 39 Y C 0.674 176.644 175.900 0.116 0.000 1.083 39 Y CA 0.349 58.481 58.100 0.052 0.000 1.283 39 Y CB 1.229 39.710 38.460 0.034 0.000 1.178 39 Y HN 0.101 nan 8.280 nan 0.000 0.515 40 G N 1.693 110.668 108.800 0.292 0.000 2.920 40 G HA2 0.019 3.979 3.960 -0.001 0.000 0.210 40 G HA3 0.019 3.979 3.960 -0.001 0.000 0.210 40 G C 0.107 175.115 174.900 0.181 0.000 0.806 40 G CA -0.266 44.955 45.100 0.203 0.000 0.853 40 G HN 0.599 nan 8.290 nan 0.000 0.333 41 A N 5.088 127.969 122.820 0.101 0.000 2.406 41 A HA 0.806 5.125 4.320 -0.001 0.000 0.243 41 A C -0.877 176.680 177.584 -0.045 0.000 1.082 41 A CA -0.526 51.492 52.037 -0.033 0.000 0.786 41 A CB 0.197 18.961 19.000 -0.393 0.000 1.029 41 A HN 0.666 nan 8.150 nan 0.000 0.495 42 P HA 0.145 nan 4.420 nan 0.000 0.273 42 P C 0.583 177.871 177.300 -0.021 0.000 1.250 42 P CA -0.329 62.762 63.100 -0.014 0.000 0.793 42 P CB 0.268 31.959 31.700 -0.014 0.000 1.011 43 F N 0.801 120.678 119.950 -0.121 0.000 2.095 43 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 43 F C 0.727 176.490 175.800 -0.062 0.000 1.104 43 F CA 1.875 59.772 58.000 -0.173 0.000 1.232 43 F CB -0.030 38.768 39.000 -0.336 0.000 0.987 43 F HN 0.307 nan 8.300 nan 0.000 0.475 44 Y N -1.467 118.877 120.300 0.073 0.000 2.638 44 Y HA 0.747 5.296 4.550 -0.001 0.000 0.335 44 Y C -1.073 174.784 175.900 -0.071 0.000 1.155 44 Y CA -2.949 55.166 58.100 0.026 0.000 1.046 44 Y CB 0.554 39.163 38.460 0.249 0.000 1.303 44 Y HN 0.077 nan 8.280 nan 0.000 0.460 45 A N 1.071 123.865 122.820 -0.043 0.000 2.583 45 A HA 0.757 5.076 4.320 -0.001 0.000 0.292 45 A C -1.354 175.947 177.584 -0.470 0.000 1.045 45 A CA -0.188 51.697 52.037 -0.252 0.000 0.672 45 A CB 0.946 19.851 19.000 -0.158 0.000 1.283 45 A HN 1.850 nan 8.150 nan 0.000 0.419 46 S N -0.249 115.140 115.700 -0.519 0.000 2.548 46 S HA 0.830 5.300 4.470 -0.001 0.000 0.286 46 S C -1.114 173.279 174.600 -0.344 0.000 1.098 46 S CA -0.688 57.154 58.200 -0.597 0.000 0.930 46 S CB 1.660 64.307 63.200 -0.921 0.000 1.070 46 S HN 1.530 nan 8.310 nan 0.000 0.480 47 V N 2.245 121.987 119.914 -0.286 0.000 2.531 47 V HA 0.423 4.543 4.120 -0.001 0.000 0.301 47 V C -1.213 174.728 176.094 -0.256 0.000 1.034 47 V CA -0.744 61.415 62.300 -0.236 0.000 0.865 47 V CB 1.815 33.519 31.823 -0.199 0.000 0.995 47 V HN 0.943 nan 8.190 nan 0.000 0.424 48 D N 4.828 125.078 120.400 -0.250 0.000 2.312 48 D HA 0.566 5.205 4.640 -0.001 0.000 0.252 48 D C -0.261 175.880 176.300 -0.265 0.000 1.150 48 D CA 0.187 54.029 54.000 -0.264 0.000 0.870 48 D CB 1.375 42.041 40.800 -0.223 0.000 1.153 48 D HN 0.311 nan 8.370 nan 0.000 0.457 49 L N 2.020 123.053 121.223 -0.317 0.000 2.322 49 L HA 0.601 4.940 4.340 -0.001 0.000 0.269 49 L C 0.446 177.128 176.870 -0.314 0.000 1.012 49 L CA -1.010 53.623 54.840 -0.346 0.000 0.815 49 L CB 1.724 43.484 42.059 -0.499 0.000 1.295 49 L HN 0.040 nan 8.230 nan 0.000 0.438 50 R N 1.147 121.479 120.500 -0.279 0.000 2.513 50 R HA 0.309 4.648 4.340 -0.001 0.000 0.301 50 R C -1.062 175.088 176.300 -0.250 0.000 0.968 50 R CA -0.822 55.134 56.100 -0.240 0.000 0.872 50 R CB 1.909 32.097 30.300 -0.186 0.000 1.177 50 R HN 0.421 nan 8.270 nan 0.000 0.444 51 N N 1.803 120.378 118.700 -0.208 0.000 2.485 51 N HA 0.204 4.944 4.740 -0.001 0.000 0.243 51 N C -0.214 175.208 175.510 -0.146 0.000 0.987 51 N CA -0.198 52.771 53.050 -0.135 0.000 0.940 51 N CB 1.775 40.264 38.487 0.004 0.000 1.122 51 N HN 0.745 nan 8.380 nan 0.000 0.509 52 A N 2.189 124.845 122.820 -0.273 0.000 2.308 52 A HA 0.399 4.719 4.320 -0.001 0.000 0.217 52 A C 1.501 178.979 177.584 -0.178 0.000 1.216 52 A CA 0.610 52.414 52.037 -0.388 0.000 0.864 52 A CB -0.389 18.005 19.000 -1.010 0.000 0.902 52 A HN 0.884 nan 8.150 nan 0.000 0.499 53 G N 0.191 108.937 108.800 -0.090 0.000 2.609 53 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.235 53 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.235 53 G C 0.784 175.688 174.900 0.006 0.000 1.177 53 G CA 1.083 46.187 45.100 0.006 0.000 0.707 53 G HN 1.295 nan 8.290 nan 0.000 0.513 54 F N 0.833 120.813 119.950 0.049 0.000 2.727 54 F HA 0.759 5.285 4.527 -0.001 0.000 0.302 54 F C 0.498 176.216 175.800 -0.137 0.000 1.097 54 F CA 0.187 58.167 58.000 -0.033 0.000 1.330 54 F CB 0.158 39.173 39.000 0.025 0.000 1.084 54 F HN 0.355 nan 8.300 nan 0.000 0.578 55 K N 0.763 120.983 120.400 -0.300 0.000 2.598 55 K HA 0.546 4.866 4.320 -0.001 0.000 0.271 55 K C -2.506 173.918 176.600 -0.293 0.000 0.947 55 K CA -0.871 55.211 56.287 -0.343 0.000 0.854 55 K CB 1.941 34.151 32.500 -0.484 0.000 1.401 55 K HN 0.098 nan 8.250 nan 0.000 0.415 56 L N 2.757 123.847 121.223 -0.223 0.000 2.457 56 L HA 0.793 5.132 4.340 -0.001 0.000 0.266 56 L C -1.807 174.962 176.870 -0.170 0.000 0.979 56 L CA 0.019 54.756 54.840 -0.172 0.000 0.857 56 L CB 1.474 43.485 42.059 -0.079 0.000 1.213 56 L HN 0.706 nan 8.230 nan 0.000 0.418 57 A N 6.128 128.826 122.820 -0.204 0.000 2.475 57 A HA 0.983 5.302 4.320 -0.001 0.000 0.301 57 A C -3.013 174.438 177.584 -0.222 0.000 1.059 57 A CA -1.340 50.588 52.037 -0.182 0.000 0.710 57 A CB 1.793 20.677 19.000 -0.194 0.000 1.288 57 A HN 0.439 nan 8.150 nan 0.000 0.408 58 P HA 0.298 nan 4.420 nan 0.000 0.279 58 P C 0.504 177.654 177.300 -0.250 0.000 1.239 58 P CA -0.000 62.913 63.100 -0.310 0.000 0.789 58 P CB 1.403 32.830 31.700 -0.455 0.000 0.933 59 V N -1.166 118.635 119.914 -0.189 0.000 3.502 59 V HA 0.422 4.541 4.120 -0.001 0.000 0.288 59 V C -0.043 176.002 176.094 -0.081 0.000 1.461 59 V CA 0.284 62.520 62.300 -0.106 0.000 1.029 59 V CB -0.274 31.493 31.823 -0.095 0.000 0.843 59 V HN 0.499 nan 8.190 nan 0.000 0.438 60 D N -0.684 119.639 120.400 -0.128 0.000 2.836 60 D HA 0.521 5.161 4.640 -0.001 0.000 0.215 60 D C -1.131 175.080 176.300 -0.147 0.000 1.255 60 D CA 0.068 53.990 54.000 -0.131 0.000 0.822 60 D CB 2.224 42.952 40.800 -0.121 0.000 1.656 60 D HN 0.103 nan 8.370 nan 0.000 0.511 61 T N 2.675 117.149 114.554 -0.134 0.000 2.812 61 T HA 0.488 4.837 4.350 -0.001 0.000 0.282 61 T C -0.915 173.723 174.700 -0.102 0.000 0.990 61 T CA -0.718 61.318 62.100 -0.107 0.000 0.960 61 T CB 0.999 69.865 68.868 -0.003 0.000 0.948 61 T HN 0.316 nan 8.240 nan 0.000 0.438 62 N N 3.050 121.676 118.700 -0.124 0.000 2.442 62 N HA 0.331 5.071 4.740 -0.001 0.000 0.274 62 N C 0.274 175.686 175.510 -0.163 0.000 1.002 62 N CA -0.780 52.227 53.050 -0.072 0.000 0.910 62 N CB 0.980 39.421 38.487 -0.076 0.000 1.244 62 N HN 0.503 nan 8.380 nan 0.000 0.492 63 L N 2.457 123.553 121.223 -0.212 0.000 2.612 63 L HA 0.275 4.614 4.340 -0.001 0.000 0.230 63 L C -0.284 176.058 176.870 -0.880 0.000 1.140 63 L CA 0.348 54.860 54.840 -0.547 0.000 0.896 63 L CB -0.281 41.372 42.059 -0.677 0.000 1.065 63 L HN 0.436 nan 8.230 nan 0.000 0.447 64 F N -0.261 119.641 119.950 -0.080 0.000 2.564 64 F HA 0.357 4.884 4.527 -0.001 0.000 0.329 64 F C -2.331 173.365 175.800 -0.174 0.000 1.458 64 F CA -2.497 55.445 58.000 -0.097 0.000 1.117 64 F CB -0.133 38.895 39.000 0.047 0.000 1.383 64 F HN -0.157 nan 8.300 nan 0.000 0.571 65 P HA 0.158 nan 4.420 nan 0.000 0.268 65 P C 0.795 178.167 177.300 0.121 0.000 1.204 65 P CA 0.367 63.326 63.100 -0.234 0.000 0.768 65 P CB 1.317 32.556 31.700 -0.767 0.000 0.842 66 G N 1.365 110.311 108.800 0.244 0.000 3.863 66 G HA2 0.359 4.318 3.960 -0.001 0.000 0.290 66 G HA3 0.359 4.318 3.960 -0.001 0.000 0.290 66 G C 0.635 175.756 174.900 0.368 0.000 1.018 66 G CA -0.223 45.126 45.100 0.416 0.000 0.824 66 G HN 0.644 nan 8.290 nan 0.000 0.507 67 G N -0.026 108.964 108.800 0.317 0.000 4.250 67 G HA2 0.332 4.292 3.960 -0.001 0.000 0.295 67 G HA3 0.332 4.292 3.960 -0.001 0.000 0.295 67 G C 0.609 175.439 174.900 -0.117 0.000 1.081 67 G CA -0.351 44.819 45.100 0.117 0.000 0.854 67 G HN 0.174 nan 8.290 nan 0.000 0.524 68 F N 1.819 121.835 119.950 0.111 0.000 2.250 68 F HA -0.124 4.403 4.527 -0.001 0.000 0.301 68 F C 2.582 178.352 175.800 -0.050 0.000 1.077 68 F CA 1.352 59.373 58.000 0.034 0.000 1.348 68 F CB 0.167 39.256 39.000 0.148 0.000 1.040 68 F HN 0.331 nan 8.300 nan 0.000 0.509 69 N N -0.268 118.485 118.700 0.088 0.000 2.512 69 N HA -0.129 4.611 4.740 -0.001 0.000 0.183 69 N C 0.690 176.130 175.510 -0.116 0.000 1.073 69 N CA 0.821 53.885 53.050 0.023 0.000 0.911 69 N CB -0.631 37.880 38.487 0.040 0.000 0.964 69 N HN 0.275 nan 8.380 nan 0.000 0.447 70 N N 0.451 118.973 118.700 -0.296 0.000 2.353 70 N HA 0.167 4.907 4.740 -0.001 0.000 0.185 70 N C 0.301 175.633 175.510 -0.297 0.000 1.098 70 N CA -0.040 52.735 53.050 -0.459 0.000 0.872 70 N CB 0.618 38.410 38.487 -1.160 0.000 0.970 70 N HN 0.286 nan 8.380 nan 0.000 0.467 71 L N 1.184 122.282 121.223 -0.208 0.000 2.452 71 L HA 0.105 4.445 4.340 -0.001 0.000 0.267 71 L C 0.996 177.869 176.870 0.006 0.000 1.188 71 L CA -0.480 54.292 54.840 -0.112 0.000 0.821 71 L CB 0.272 42.288 42.059 -0.071 0.000 1.102 71 L HN 0.018 nan 8.230 nan 0.000 0.470 72 N N 3.866 122.619 118.700 0.089 0.000 2.431 72 N HA 0.051 4.790 4.740 -0.001 0.000 0.265 72 N C -1.621 173.975 175.510 0.143 0.000 1.184 72 N CA -1.468 51.673 53.050 0.152 0.000 0.943 72 N CB 1.185 39.852 38.487 0.301 0.000 1.080 72 N HN 0.311 nan 8.380 nan 0.000 0.477 73 P HA -0.066 nan 4.420 nan 0.000 0.225 73 P C 0.225 177.529 177.300 0.007 0.000 1.148 73 P CA 0.786 63.919 63.100 0.055 0.000 0.779 73 P CB 0.462 32.181 31.700 0.032 0.000 0.780 74 D N -0.850 119.505 120.400 -0.075 0.000 2.263 74 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 74 D C 0.965 177.010 176.300 -0.424 0.000 0.971 74 D CA 0.899 54.736 54.000 -0.272 0.000 0.867 74 D CB -0.518 40.029 40.800 -0.422 0.000 0.929 74 D HN 0.250 nan 8.370 nan 0.000 0.492 75 F N 0.072 120.044 119.950 0.036 0.000 2.641 75 F HA 0.253 4.780 4.527 -0.001 0.000 0.302 75 F C 1.835 177.663 175.800 0.046 0.000 1.098 75 F CA -0.308 57.715 58.000 0.039 0.000 1.318 75 F CB -0.234 38.793 39.000 0.045 0.000 1.035 75 F HN -0.134 nan 8.300 nan 0.000 0.551 76 L N 0.799 122.112 121.223 0.151 0.000 2.043 76 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 76 L C -0.323 176.606 176.870 0.098 0.000 1.075 76 L CA 1.768 56.688 54.840 0.134 0.000 0.752 76 L CB -1.271 40.862 42.059 0.123 0.000 0.891 76 L HN 0.054 nan 8.230 nan 0.000 0.432 77 P HA -0.202 nan 4.420 nan 0.000 0.216 77 P C 1.638 178.967 177.300 0.049 0.000 1.150 77 P CA 1.141 64.266 63.100 0.041 0.000 0.837 77 P CB 0.060 31.772 31.700 0.021 0.000 0.786 78 L N -0.942 120.346 121.223 0.108 0.000 2.056 78 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 78 L C 2.431 179.334 176.870 0.055 0.000 1.078 78 L CA 1.806 56.700 54.840 0.090 0.000 0.749 78 L CB -1.324 40.848 42.059 0.188 0.000 0.901 78 L HN 0.012 nan 8.230 nan 0.000 0.433 79 C N -0.485 118.876 119.300 0.102 0.000 2.429 79 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 79 C C 2.708 177.720 174.990 0.036 0.000 1.262 79 C CA 0.855 59.932 59.018 0.099 0.000 1.733 79 C CB -0.857 26.982 27.740 0.165 0.000 2.010 79 C HN 0.611 nan 8.230 nan 0.000 0.483 80 I N 0.212 120.792 120.570 0.016 0.000 2.179 80 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 80 I C 2.683 178.770 176.117 -0.051 0.000 1.088 80 I CA 1.897 63.179 61.300 -0.030 0.000 1.357 80 I CB -0.706 37.269 38.000 -0.041 0.000 1.051 80 I HN 0.485 nan 8.210 nan 0.000 0.409 81 Q N 0.941 120.708 119.800 -0.054 0.000 2.084 81 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 81 Q C 2.337 178.266 176.000 -0.119 0.000 0.978 81 Q CA 1.908 57.658 55.803 -0.088 0.000 0.844 81 Q CB -0.099 28.577 28.738 -0.103 0.000 0.898 81 Q HN 0.554 nan 8.270 nan 0.000 0.426 82 A N 0.896 123.649 122.820 -0.112 0.000 1.933 82 A HA 0.091 4.410 4.320 -0.001 0.000 0.218 82 A C 1.354 178.853 177.584 -0.142 0.000 1.175 82 A CA 1.003 52.979 52.037 -0.102 0.000 0.628 82 A CB -0.889 18.097 19.000 -0.025 0.000 0.814 82 A HN 0.534 nan 8.150 nan 0.000 0.444 86 A N 0.517 123.194 122.820 -0.240 0.000 1.883 86 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 86 A C 2.158 179.672 177.584 -0.117 0.000 1.186 86 A CA 2.679 54.504 52.037 -0.354 0.000 0.624 86 A CB -0.588 17.835 19.000 -0.961 0.000 0.822 86 A HN 0.441 nan 8.150 nan 0.000 0.444 87 V N 0.175 120.072 119.914 -0.029 0.000 2.282 87 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 87 V C 2.399 178.515 176.094 0.036 0.000 1.057 87 V CA 2.470 64.831 62.300 0.103 0.000 1.032 87 V CB -0.951 30.918 31.823 0.078 0.000 0.645 87 V HN 0.671 nan 8.190 nan 0.000 0.447 88 E N -0.448 119.749 120.200 -0.004 0.000 2.204 88 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 88 E C 2.238 178.838 176.600 -0.001 0.000 0.990 88 E CA 1.050 57.447 56.400 -0.005 0.000 0.821 88 E CB -0.087 29.606 29.700 -0.013 0.000 0.750 88 E HN 0.586 nan 8.360 nan 0.000 0.477 89 K N -0.161 120.234 120.400 -0.008 0.000 2.166 89 K HA 0.074 4.394 4.320 -0.001 0.000 0.201 89 K C 1.856 178.465 176.600 0.015 0.000 1.052 89 K CA 0.630 56.916 56.287 -0.002 0.000 0.969 89 K CB 0.349 32.835 32.500 -0.024 0.000 0.761 89 K HN 0.067 nan 8.250 nan 0.000 0.459 90 I N -0.060 120.532 120.570 0.036 0.000 3.339 90 I HA -0.050 4.120 4.170 -0.001 0.000 0.285 90 I C 0.627 176.763 176.117 0.031 0.000 1.201 90 I CA 0.118 61.450 61.300 0.053 0.000 1.434 90 I CB 0.907 38.987 38.000 0.134 0.000 1.152 90 I HN 0.140 nan 8.210 nan 0.000 0.443 91 C N -0.804 118.518 119.300 0.036 0.000 3.517 91 C HA 0.430 4.890 4.460 -0.001 0.000 0.202 91 C C -1.490 173.500 174.990 0.001 0.000 1.370 91 C CA -1.620 57.399 59.018 0.000 0.000 1.308 91 C CB -0.466 27.256 27.740 -0.030 0.000 1.840 91 C HN 0.090 nan 8.230 nan 0.000 0.525 92 P HA -0.074 nan 4.420 nan 0.000 0.220 92 P C 0.668 177.962 177.300 -0.009 0.000 1.148 92 P CA 1.708 64.807 63.100 -0.002 0.000 0.803 92 P CB 0.282 31.981 31.700 -0.002 0.000 0.782 93 D N -0.842 119.548 120.400 -0.017 0.000 2.369 93 D HA 0.171 4.810 4.640 -0.001 0.000 0.211 93 D C 0.732 177.013 176.300 -0.032 0.000 1.077 93 D CA -0.068 53.918 54.000 -0.023 0.000 0.842 93 D CB 0.141 40.926 40.800 -0.024 0.000 0.947 93 D HN 0.065 nan 8.370 nan 0.000 0.509 94 A N 0.918 123.718 122.820 -0.033 0.000 2.520 94 A HA 0.085 4.405 4.320 -0.001 0.000 0.245 94 A C 1.272 178.832 177.584 -0.041 0.000 1.072 94 A CA 0.148 52.157 52.037 -0.046 0.000 0.761 94 A CB 0.457 19.429 19.000 -0.048 0.000 1.004 94 A HN 0.070 nan 8.150 nan 0.000 0.499 95 R N 1.074 121.541 120.500 -0.055 0.000 2.167 95 R HA 0.114 4.454 4.340 -0.001 0.000 0.201 95 R C 0.302 176.581 176.300 -0.036 0.000 1.024 95 R CA 0.554 56.628 56.100 -0.044 0.000 1.053 95 R CB 0.272 30.540 30.300 -0.054 0.000 0.987 95 R HN 0.739 nan 8.270 nan 0.000 0.493 96 R N 0.587 121.041 120.500 -0.077 0.000 2.670 96 R HA 0.441 4.781 4.340 -0.001 0.000 0.289 96 R C -1.606 174.678 176.300 -0.027 0.000 0.965 96 R CA -0.850 55.215 56.100 -0.058 0.000 0.899 96 R CB 2.098 32.180 30.300 -0.363 0.000 1.173 96 R HN -0.140 nan 8.270 nan 0.000 0.456 97 L N 3.119 124.421 121.223 0.131 0.000 2.409 97 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 97 L C -1.692 175.297 176.870 0.199 0.000 0.980 97 L CA -0.797 54.084 54.840 0.067 0.000 0.826 97 L CB 1.849 43.886 42.059 -0.035 0.000 1.268 97 L HN 0.498 nan 8.230 nan 0.000 0.407 98 L N 5.427 126.743 121.223 0.155 0.000 2.265 98 L HA 0.508 4.848 4.340 -0.001 0.000 0.288 98 L C -1.024 175.852 176.870 0.010 0.000 1.058 98 L CA 0.113 55.046 54.840 0.154 0.000 0.809 98 L CB 1.092 43.251 42.059 0.166 0.000 1.179 98 L HN 0.705 nan 8.230 nan 0.000 0.429 99 L N 6.650 127.862 121.223 -0.018 0.000 2.265 99 L HA 0.525 4.864 4.340 -0.001 0.000 0.289 99 L C -0.777 176.090 176.870 -0.005 0.000 1.033 99 L CA -0.335 54.487 54.840 -0.030 0.000 0.814 99 L CB 0.703 42.737 42.059 -0.040 0.000 1.203 99 L HN 0.604 nan 8.230 nan 0.000 0.423 100 I N 8.025 128.603 120.570 0.013 0.000 2.297 100 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 100 I C -2.045 174.116 176.117 0.074 0.000 1.033 100 I CA -1.829 59.485 61.300 0.024 0.000 1.253 100 I CB 1.238 39.239 38.000 0.003 0.000 1.396 100 I HN 0.452 nan 8.210 nan 0.000 0.476 101 P HA 0.199 nan 4.420 nan 0.000 0.280 101 P C -0.478 176.890 177.300 0.114 0.000 1.272 101 P CA -0.571 62.658 63.100 0.215 0.000 0.819 101 P CB 0.868 32.724 31.700 0.259 0.000 1.122 102 E N 0.992 121.237 120.200 0.075 0.000 2.459 102 E HA -0.037 4.313 4.350 -0.001 0.000 0.264 102 E C 1.025 177.468 176.600 -0.262 0.000 1.055 102 E CA 0.294 56.516 56.400 -0.296 0.000 0.957 102 E CB 0.046 29.296 29.700 -0.750 0.000 0.952 102 E HN 0.322 nan 8.360 nan 0.000 0.448 103 N N 1.230 119.710 118.700 -0.367 0.000 2.573 103 N HA -0.086 4.653 4.740 -0.001 0.000 0.187 103 N C -0.180 175.236 175.510 -0.157 0.000 1.107 103 N CA 0.487 53.404 53.050 -0.221 0.000 0.918 103 N CB -0.173 38.202 38.487 -0.186 0.000 0.966 103 N HN 0.304 nan 8.380 nan 0.000 0.448 104 H N -0.037 118.984 119.070 -0.082 0.000 3.145 104 H HA 0.000 4.556 4.556 -0.001 0.000 0.288 104 H C 1.385 176.764 175.328 0.084 0.000 0.969 104 H CA 0.621 56.651 56.048 -0.031 0.000 1.444 104 H CB 0.079 29.771 29.762 -0.116 0.000 1.500 104 H HN 0.181 nan 8.280 nan 0.000 0.552 105 T N -0.172 114.489 114.554 0.177 0.000 3.010 105 T HA 0.177 4.527 4.350 -0.001 0.000 0.257 105 T C 1.389 176.151 174.700 0.104 0.000 1.020 105 T CA -0.269 61.909 62.100 0.131 0.000 0.938 105 T CB 0.520 69.433 68.868 0.076 0.000 1.049 105 T HN 0.395 nan 8.240 nan 0.000 0.522 106 R N 0.719 121.274 120.500 0.092 0.000 2.404 106 R HA 0.311 4.650 4.340 -0.001 0.000 0.237 106 R C 0.319 176.623 176.300 0.006 0.000 0.907 106 R CA -0.291 55.834 56.100 0.042 0.000 1.063 106 R CB 0.224 30.535 30.300 0.017 0.000 1.134 106 R HN 0.150 nan 8.270 nan 0.000 0.529 107 N N 1.339 120.054 118.700 0.024 0.000 2.402 107 N HA 0.014 4.754 4.740 -0.001 0.000 0.252 107 N C 0.302 175.815 175.510 0.006 0.000 1.118 107 N CA 0.432 53.470 53.050 -0.021 0.000 0.945 107 N CB 1.359 39.832 38.487 -0.024 0.000 1.147 107 N HN -0.095 nan 8.380 nan 0.000 0.495 108 T N 3.527 117.988 114.554 -0.155 0.000 2.788 108 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 108 T C 1.218 175.849 174.700 -0.116 0.000 1.044 108 T CA 1.282 63.285 62.100 -0.163 0.000 1.139 108 T CB -0.186 68.511 68.868 -0.286 0.000 0.867 108 T HN 0.462 nan 8.240 nan 0.000 0.454 109 F N 0.146 120.114 119.950 0.029 0.000 2.146 109 F HA 0.052 4.579 4.527 -0.001 0.000 0.298 109 F C 2.147 177.982 175.800 0.059 0.000 1.096 109 F CA -0.080 57.927 58.000 0.012 0.000 1.275 109 F CB -1.200 37.780 39.000 -0.032 0.000 1.008 109 F HN 0.159 nan 8.300 nan 0.000 0.480 110 Y N 0.805 121.216 120.300 0.185 0.000 2.181 110 Y HA -0.182 4.367 4.550 -0.001 0.000 0.288 110 Y C 2.109 178.102 175.900 0.156 0.000 1.146 110 Y CA 1.413 59.615 58.100 0.171 0.000 1.164 110 Y CB -0.612 37.949 38.460 0.168 0.000 0.982 110 Y HN -0.003 nan 8.280 nan 0.000 0.515 111 L N -0.385 120.836 121.223 -0.003 0.000 2.083 111 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 111 L C 2.528 179.376 176.870 -0.035 0.000 1.083 111 L CA 1.506 56.312 54.840 -0.056 0.000 0.752 111 L CB -0.542 41.530 42.059 0.022 0.000 0.899 111 L HN 0.130 nan 8.230 nan 0.000 0.433 112 R N 0.090 120.604 120.500 0.023 0.000 2.096 112 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 112 R C 2.094 178.444 176.300 0.084 0.000 1.127 112 R CA 1.734 57.876 56.100 0.069 0.000 0.968 112 R CB -0.537 29.824 30.300 0.101 0.000 0.861 112 R HN 0.398 nan 8.270 nan 0.000 0.440 113 N N 0.652 119.368 118.700 0.026 0.000 2.069 113 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 113 N C 1.581 177.093 175.510 0.004 0.000 1.031 113 N CA 1.579 54.660 53.050 0.053 0.000 0.852 113 N CB -0.113 38.397 38.487 0.038 0.000 1.018 113 N HN -0.050 nan 8.380 nan 0.000 0.423 114 V N 0.098 119.903 119.914 -0.182 0.000 2.287 114 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 114 V C 2.271 178.361 176.094 -0.007 0.000 1.053 114 V CA 2.349 64.573 62.300 -0.127 0.000 1.027 114 V CB -1.109 30.599 31.823 -0.190 0.000 0.646 114 V HN 0.563 nan 8.190 nan 0.000 0.447 115 H N 0.589 119.640 119.070 -0.032 0.000 2.319 115 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 115 H C 2.143 177.506 175.328 0.058 0.000 1.092 115 H CA 2.121 58.180 56.048 0.019 0.000 1.302 115 H CB -0.241 29.548 29.762 0.046 0.000 1.373 115 H HN 0.360 nan 8.280 nan 0.000 0.497 116 A N 0.537 123.423 122.820 0.110 0.000 1.902 116 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 116 A C 2.394 180.002 177.584 0.040 0.000 1.181 116 A CA 1.557 53.661 52.037 0.111 0.000 0.623 116 A CB -0.938 18.183 19.000 0.202 0.000 0.818 116 A HN 0.491 nan 8.150 nan 0.000 0.443 117 L N 0.613 121.818 121.223 -0.030 0.000 2.017 117 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 117 L C 2.737 179.512 176.870 -0.158 0.000 1.073 117 L CA 3.075 57.773 54.840 -0.237 0.000 0.745 117 L CB -1.108 40.785 42.059 -0.277 0.000 0.894 117 L HN 0.577 nan 8.230 nan 0.000 0.432 118 T N -3.951 110.534 114.554 -0.116 0.000 2.867 118 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 118 T C 1.937 176.571 174.700 -0.110 0.000 1.057 118 T CA 1.450 63.482 62.100 -0.113 0.000 1.136 118 T CB -0.813 67.990 68.868 -0.109 0.000 0.874 118 T HN 0.589 nan 8.240 nan 0.000 0.466 119 H N 1.514 120.445 119.070 -0.233 0.000 2.321 119 H HA 0.111 4.666 4.556 -0.001 0.000 0.300 119 H C 1.959 177.226 175.328 -0.102 0.000 1.087 119 H CA 1.679 57.611 56.048 -0.193 0.000 1.319 119 H CB -0.662 28.966 29.762 -0.224 0.000 1.379 119 H HN 0.410 nan 8.280 nan 0.000 0.501 120 I N -0.092 120.390 120.570 -0.146 0.000 2.163 120 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 120 I C 2.271 178.297 176.117 -0.151 0.000 1.085 120 I CA 1.283 62.488 61.300 -0.158 0.000 1.347 120 I CB -0.271 37.691 38.000 -0.065 0.000 1.044 120 I HN 0.260 nan 8.210 nan 0.000 0.408 121 L N -0.120 121.033 121.223 -0.116 0.000 2.093 121 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 121 L C 2.729 179.549 176.870 -0.083 0.000 1.085 121 L CA 1.227 56.026 54.840 -0.068 0.000 0.755 121 L CB -0.544 41.481 42.059 -0.057 0.000 0.904 121 L HN 0.148 nan 8.230 nan 0.000 0.435 122 R N -0.428 120.000 120.500 -0.119 0.000 2.075 122 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 122 R C 2.324 178.544 176.300 -0.133 0.000 1.126 122 R CA 0.983 57.018 56.100 -0.108 0.000 0.963 122 R CB -0.227 30.012 30.300 -0.103 0.000 0.858 122 R HN 0.384 nan 8.270 nan 0.000 0.435 123 Q N 0.048 119.712 119.800 -0.225 0.000 2.226 123 Q HA -0.068 4.272 4.340 -0.001 0.000 0.204 123 Q C 1.802 177.732 176.000 -0.117 0.000 0.975 123 Q CA 1.336 57.018 55.803 -0.201 0.000 0.866 123 Q CB -0.036 28.520 28.738 -0.303 0.000 0.915 123 Q HN 0.315 nan 8.270 nan 0.000 0.440 124 A N -0.073 122.689 122.820 -0.097 0.000 2.235 124 A HA 0.277 4.597 4.320 -0.001 0.000 0.208 124 A C 1.430 178.989 177.584 -0.042 0.000 1.172 124 A CA 0.981 52.982 52.037 -0.059 0.000 0.786 124 A CB -0.198 18.778 19.000 -0.040 0.000 0.804 124 A HN 0.430 nan 8.150 nan 0.000 0.479 125 G N -1.577 107.195 108.800 -0.046 0.000 2.131 125 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.223 125 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.223 125 G C -0.068 174.821 174.900 -0.018 0.000 0.990 125 G CA 0.137 45.219 45.100 -0.031 0.000 0.671 125 G HN 0.403 nan 8.290 nan 0.000 0.521 126 L N 0.395 121.608 121.223 -0.017 0.000 2.343 126 L HA 0.557 4.897 4.340 -0.001 0.000 0.275 126 L C 0.746 177.625 176.870 0.014 0.000 1.056 126 L CA -0.810 54.029 54.840 -0.001 0.000 0.804 126 L CB 1.561 43.620 42.059 -0.001 0.000 1.203 126 L HN 0.263 nan 8.230 nan 0.000 0.440 127 E N 2.102 122.334 120.200 0.053 0.000 2.223 127 E HA 0.368 4.717 4.350 -0.001 0.000 0.282 127 E C -1.507 175.187 176.600 0.157 0.000 1.046 127 E CA -0.449 56.013 56.400 0.104 0.000 0.857 127 E CB 1.131 30.928 29.700 0.162 0.000 1.055 127 E HN 0.293 nan 8.360 nan 0.000 0.409 128 V N 5.824 125.761 119.914 0.038 0.000 2.604 128 V HA 0.545 4.664 4.120 -0.001 0.000 0.305 128 V C -0.066 175.901 176.094 -0.212 0.000 1.043 128 V CA -0.903 61.385 62.300 -0.021 0.000 0.888 128 V CB 1.789 33.580 31.823 -0.053 0.000 0.995 128 V HN 0.662 nan 8.190 nan 0.000 0.429 129 R N 3.601 123.879 120.500 -0.369 0.000 2.795 129 R HA 0.619 4.958 4.340 -0.001 0.000 0.275 129 R C -1.479 174.657 176.300 -0.274 0.000 0.981 129 R CA -0.820 54.983 56.100 -0.496 0.000 0.917 129 R CB 2.608 32.262 30.300 -1.076 0.000 1.202 129 R HN 0.490 nan 8.270 nan 0.000 0.469 130 I N 1.443 121.883 120.570 -0.217 0.000 2.307 130 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 130 I C 0.701 176.751 176.117 -0.111 0.000 1.021 130 I CA -0.379 60.845 61.300 -0.126 0.000 1.224 130 I CB 0.976 38.916 38.000 -0.100 0.000 1.376 130 I HN 0.577 nan 8.210 nan 0.000 0.470 131 G N 3.959 112.720 108.800 -0.066 0.000 2.415 131 G HA2 0.317 4.276 3.960 -0.001 0.000 0.317 131 G HA3 0.317 4.276 3.960 -0.001 0.000 0.317 131 G C -0.166 174.717 174.900 -0.028 0.000 1.152 131 G CA -0.268 44.805 45.100 -0.045 0.000 0.956 131 G HN 0.557 nan 8.290 nan 0.000 0.458 132 S N 1.580 117.260 115.700 -0.033 0.000 2.565 132 S HA 0.264 4.733 4.470 -0.001 0.000 0.274 132 S C 1.293 175.878 174.600 -0.025 0.000 1.309 132 S CA -0.712 57.474 58.200 -0.023 0.000 1.043 132 S CB 0.335 63.519 63.200 -0.026 0.000 0.939 132 S HN 0.683 nan 8.310 nan 0.000 0.504 133 I N 2.028 122.581 120.570 -0.028 0.000 3.914 133 I HA 0.541 4.710 4.170 -0.001 0.000 0.333 133 I C 0.472 176.567 176.117 -0.036 0.000 1.449 133 I CA -0.758 60.523 61.300 -0.032 0.000 1.135 133 I CB -0.088 37.891 38.000 -0.036 0.000 1.073 133 I HN 0.486 nan 8.210 nan 0.000 0.401 134 A N 3.309 126.108 122.820 -0.034 0.000 2.409 134 A HA 0.472 4.791 4.320 -0.001 0.000 0.267 134 A C -1.192 176.377 177.584 -0.025 0.000 1.127 134 A CA -1.208 50.808 52.037 -0.034 0.000 0.795 134 A CB -0.100 18.882 19.000 -0.029 0.000 1.061 134 A HN 0.253 nan 8.150 nan 0.000 0.502 135 P HA -0.183 nan 4.420 nan 0.000 0.220 135 P C 0.900 178.192 177.300 -0.012 0.000 1.148 135 P CA 1.247 64.337 63.100 -0.018 0.000 0.803 135 P CB 0.221 31.910 31.700 -0.018 0.000 0.782 136 E N -0.244 119.950 120.200 -0.010 0.000 2.427 136 E HA -0.049 4.301 4.350 -0.001 0.000 0.196 136 E C 0.533 177.130 176.600 -0.005 0.000 1.028 136 E CA 0.364 56.761 56.400 -0.005 0.000 0.864 136 E CB -0.317 29.383 29.700 -0.000 0.000 0.813 136 E HN 0.208 nan 8.360 nan 0.000 0.514 137 I N 3.517 124.081 120.570 -0.010 0.000 2.291 137 I HA 0.050 4.219 4.170 -0.001 0.000 0.292 137 I C 0.905 177.012 176.117 -0.016 0.000 1.064 137 I CA 0.174 61.465 61.300 -0.014 0.000 1.269 137 I CB 0.682 38.669 38.000 -0.021 0.000 1.418 137 I HN 0.034 nan 8.210 nan 0.000 0.485 138 T N 1.789 116.336 114.554 -0.012 0.000 3.040 138 T HA 0.622 4.972 4.350 -0.001 0.000 0.266 138 T C 0.392 175.085 174.700 -0.012 0.000 1.005 138 T CA -0.121 61.972 62.100 -0.011 0.000 0.906 138 T CB 0.578 69.443 68.868 -0.005 0.000 1.082 138 T HN 0.567 nan 8.240 nan 0.000 0.531 139 A N 1.337 124.147 122.820 -0.016 0.000 2.610 139 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 139 A C -3.208 174.352 177.584 -0.040 0.000 1.086 139 A CA -1.835 50.192 52.037 -0.018 0.000 0.677 139 A CB 0.478 19.477 19.000 -0.001 0.000 1.278 139 A HN 0.062 nan 8.150 nan 0.000 0.414 140 P HA 0.236 nan 4.420 nan 0.000 0.261 140 P C -0.568 176.659 177.300 -0.121 0.000 1.183 140 P CA 0.872 63.896 63.100 -0.127 0.000 0.761 140 P CB 0.393 32.024 31.700 -0.115 0.000 0.785 141 T N 4.075 118.506 114.554 -0.205 0.000 2.937 141 T HA 0.442 4.792 4.350 -0.001 0.000 0.297 141 T C -0.643 173.938 174.700 -0.199 0.000 0.991 141 T CA -0.247 61.793 62.100 -0.100 0.000 0.990 141 T CB 0.236 69.077 68.868 -0.046 0.000 0.991 141 T HN 0.004 nan 8.240 nan 0.000 0.440 142 F N 3.065 123.003 119.950 -0.021 0.000 2.411 142 F HA 0.543 5.069 4.527 -0.001 0.000 0.350 142 F C 0.181 175.961 175.800 -0.032 0.000 1.114 142 F CA -0.942 57.042 58.000 -0.027 0.000 1.135 142 F CB 0.769 39.751 39.000 -0.031 0.000 1.120 142 F HN 0.224 nan 8.300 nan 0.000 0.495 143 L N 4.038 125.320 121.223 0.098 0.000 2.333 143 L HA 0.400 4.739 4.340 -0.001 0.000 0.280 143 L C -0.141 176.719 176.870 -0.017 0.000 1.004 143 L CA -0.939 53.920 54.840 0.033 0.000 0.820 143 L CB 1.494 43.564 42.059 0.018 0.000 1.247 143 L HN 0.477 nan 8.230 nan 0.000 0.416 144 E N 1.247 121.377 120.200 -0.116 0.000 2.338 144 E HA 0.086 4.435 4.350 -0.001 0.000 0.272 144 E C 0.644 177.037 176.600 -0.346 0.000 1.029 144 E CA -0.007 56.236 56.400 -0.263 0.000 0.872 144 E CB 1.564 30.984 29.700 -0.467 0.000 1.015 144 E HN 0.642 nan 8.360 nan 0.000 0.417 145 T N -1.133 113.278 114.554 -0.239 0.000 3.107 145 T HA 0.019 4.368 4.350 -0.001 0.000 0.249 145 T C 0.227 174.849 174.700 -0.130 0.000 1.096 145 T CA -0.196 61.807 62.100 -0.162 0.000 1.012 145 T CB -0.286 68.513 68.868 -0.116 0.000 0.977 145 T HN 0.679 nan 8.240 nan 0.000 0.527 146 H N 2.105 121.126 119.070 -0.082 0.000 2.839 146 H HA -0.100 4.455 4.556 -0.001 0.000 0.298 146 H C -0.447 174.816 175.328 -0.107 0.000 1.224 146 H CA 0.826 56.821 56.048 -0.087 0.000 1.144 146 H CB -1.744 27.961 29.762 -0.096 0.000 1.372 146 H HN 0.709 nan 8.280 nan 0.000 0.408 147 D N -2.171 118.172 120.400 -0.096 0.000 2.783 147 D HA 0.284 4.923 4.640 -0.001 0.000 0.306 147 D C 1.361 177.496 176.300 -0.275 0.000 1.633 147 D CA 0.263 54.155 54.000 -0.179 0.000 0.796 147 D CB -0.047 40.605 40.800 -0.247 0.000 1.230 147 D HN 0.452 nan 8.370 nan 0.000 0.441 148 G N -0.024 108.697 108.800 -0.131 0.000 2.179 148 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 148 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 148 G C -0.068 174.965 174.900 0.222 0.000 0.977 148 G CA 0.419 45.512 45.100 -0.012 0.000 0.641 148 G HN 0.604 nan 8.290 nan 0.000 0.533 149 H N -0.026 118.958 119.070 -0.144 0.000 2.812 149 H HA 0.883 5.438 4.556 -0.001 0.000 0.355 149 H C 0.384 175.632 175.328 -0.133 0.000 1.207 149 H CA -0.622 55.327 56.048 -0.165 0.000 1.217 149 H CB 1.744 31.302 29.762 -0.341 0.000 1.874 149 H HN 0.714 nan 8.280 nan 0.000 0.581 150 S N 0.094 115.837 115.700 0.072 0.000 2.607 150 S HA 0.687 5.157 4.470 -0.001 0.000 0.273 150 S C -0.728 173.937 174.600 0.109 0.000 1.148 150 S CA -0.963 57.276 58.200 0.066 0.000 0.833 150 S CB 1.264 64.525 63.200 0.102 0.000 1.130 150 S HN 0.707 nan 8.310 nan 0.000 0.470 151 I N -0.586 120.033 120.570 0.083 0.000 2.693 151 I HA 0.825 4.995 4.170 -0.001 0.000 0.303 151 I C -1.385 174.706 176.117 -0.042 0.000 1.025 151 I CA -1.324 60.007 61.300 0.052 0.000 1.086 151 I CB 1.689 39.713 38.000 0.040 0.000 1.268 151 I HN 0.630 nan 8.210 nan 0.000 0.440 152 L N 6.137 127.264 121.223 -0.159 0.000 2.280 152 L HA 0.562 4.902 4.340 -0.001 0.000 0.287 152 L C -1.206 175.492 176.870 -0.286 0.000 1.023 152 L CA -0.303 54.280 54.840 -0.428 0.000 0.819 152 L CB 1.082 42.812 42.059 -0.549 0.000 1.212 152 L HN 0.609 nan 8.230 nan 0.000 0.420 153 L N 5.138 126.206 121.223 -0.257 0.000 2.295 153 L HA 0.545 4.885 4.340 -0.001 0.000 0.285 153 L C -0.254 176.510 176.870 -0.176 0.000 1.035 153 L CA -0.485 54.258 54.840 -0.162 0.000 0.806 153 L CB 1.493 43.498 42.059 -0.089 0.000 1.214 153 L HN 0.621 nan 8.230 nan 0.000 0.426 154 E N 4.516 124.631 120.200 -0.142 0.000 2.222 154 E HA 0.360 4.710 4.350 -0.001 0.000 0.267 154 E C -2.500 174.056 176.600 -0.074 0.000 0.884 154 E CA -2.010 54.318 56.400 -0.120 0.000 0.764 154 E CB 2.158 31.777 29.700 -0.136 0.000 1.169 154 E HN 0.310 nan 8.360 nan 0.000 0.413 155 P HA -0.039 nan 4.420 nan 0.000 0.271 155 P C 0.119 177.404 177.300 -0.024 0.000 1.220 155 P CA -0.242 62.838 63.100 -0.034 0.000 0.768 155 P CB 0.606 32.290 31.700 -0.026 0.000 0.848 156 V N 1.867 121.770 119.914 -0.018 0.000 2.740 156 V HA 0.314 4.434 4.120 -0.001 0.000 0.303 156 V C 0.361 176.453 176.094 -0.004 0.000 1.054 156 V CA -0.237 62.059 62.300 -0.006 0.000 1.106 156 V CB -0.010 31.810 31.823 -0.005 0.000 0.957 156 V HN 0.497 nan 8.190 nan 0.000 0.486 157 R N 3.689 124.192 120.500 0.004 0.000 2.437 157 R HA 0.535 4.875 4.340 -0.001 0.000 0.310 157 R C -0.408 175.893 176.300 0.003 0.000 0.955 157 R CA -0.647 55.455 56.100 0.003 0.000 0.851 157 R CB 1.387 31.691 30.300 0.006 0.000 1.161 157 R HN 0.970 nan 8.270 nan 0.000 0.446 158 R N 3.334 123.833 120.500 -0.002 0.000 2.265 158 R HA 0.376 4.715 4.340 -0.001 0.000 0.319 158 R C -0.907 175.391 176.300 -0.004 0.000 1.006 158 R CA -0.527 55.571 56.100 -0.004 0.000 0.880 158 R CB 0.733 31.029 30.300 -0.005 0.000 1.077 158 R HN 0.433 nan 8.270 nan 0.000 0.454 159 K N 3.285 123.682 120.400 -0.005 0.000 2.507 159 K HA 0.282 4.602 4.320 -0.001 0.000 0.252 159 K C -0.666 175.929 176.600 -0.009 0.000 0.943 159 K CA -0.228 56.055 56.287 -0.006 0.000 0.808 159 K CB 2.028 34.525 32.500 -0.005 0.000 1.142 159 K HN 0.809 nan 8.250 nan 0.000 0.426 160 A N 3.523 126.338 122.820 -0.007 0.000 2.560 160 A HA -0.259 4.060 4.320 -0.001 0.000 0.299 160 A C 0.160 177.738 177.584 -0.010 0.000 1.484 160 A CA 1.035 53.067 52.037 -0.008 0.000 0.749 160 A CB -1.779 17.215 19.000 -0.010 0.000 1.072 160 A HN 0.936 nan 8.150 nan 0.000 0.426 161 N N -2.048 116.647 118.700 -0.009 0.000 2.782 161 N HA -0.182 4.558 4.740 -0.001 0.000 0.251 161 N C -0.057 175.443 175.510 -0.016 0.000 1.101 161 N CA 2.035 55.079 53.050 -0.010 0.000 0.764 161 N CB -0.962 37.521 38.487 -0.008 0.000 1.122 161 N HN 1.002 nan 8.380 nan 0.000 0.561 162 R N -0.141 120.349 120.500 -0.017 0.000 2.744 162 R HA 0.567 4.907 4.340 -0.001 0.000 0.279 162 R C -0.185 176.104 176.300 -0.017 0.000 0.977 162 R CA -0.821 55.265 56.100 -0.024 0.000 0.906 162 R CB 1.730 32.011 30.300 -0.032 0.000 1.197 162 R HN -0.032 nan 8.270 nan 0.000 0.463 163 L N 2.668 123.881 121.223 -0.016 0.000 2.292 163 L HA 0.379 4.719 4.340 -0.001 0.000 0.284 163 L C 0.313 177.190 176.870 0.012 0.000 1.065 163 L CA -0.175 54.664 54.840 -0.001 0.000 0.806 163 L CB 1.018 43.077 42.059 0.001 0.000 1.175 163 L HN 0.721 nan 8.230 nan 0.000 0.431 164 E N 3.671 123.889 120.200 0.029 0.000 2.416 164 E HA 0.788 5.138 4.350 -0.001 0.000 0.273 164 E C -1.432 175.221 176.600 0.089 0.000 0.935 164 E CA -0.966 55.471 56.400 0.062 0.000 0.784 164 E CB 2.339 32.057 29.700 0.030 0.000 1.301 164 E HN 0.373 nan 8.360 nan 0.000 0.454 165 L N 0.016 121.332 121.223 0.155 0.000 2.183 165 L HA 0.417 4.756 4.340 -0.001 0.000 0.253 165 L C -0.437 176.494 176.870 0.102 0.000 1.048 165 L CA -1.417 53.483 54.840 0.099 0.000 0.890 165 L CB 1.500 43.590 42.059 0.053 0.000 1.476 165 L HN 0.681 nan 8.230 nan 0.000 0.455 166 D N 1.136 121.566 120.400 0.050 0.000 2.451 166 D HA -0.070 4.570 4.640 -0.001 0.000 0.254 166 D C 0.539 176.890 176.300 0.085 0.000 1.204 166 D CA 0.662 54.690 54.000 0.046 0.000 0.896 166 D CB 0.024 40.833 40.800 0.014 0.000 1.136 166 D HN 0.570 nan 8.370 nan 0.000 0.499 167 N N 2.874 121.621 118.700 0.079 0.000 2.727 167 N HA -0.280 4.459 4.740 -0.001 0.000 0.249 167 N C -1.617 173.996 175.510 0.173 0.000 1.048 167 N CA 0.686 53.788 53.050 0.087 0.000 0.714 167 N CB -1.322 37.205 38.487 0.066 0.000 0.959 167 N HN 0.393 nan 8.380 nan 0.000 0.544 168 F N 0.574 120.509 119.950 -0.024 0.000 2.915 168 F HA 0.298 4.824 4.527 -0.001 0.000 0.350 168 F C -1.367 174.415 175.800 -0.031 0.000 1.248 168 F CA -1.103 56.880 58.000 -0.029 0.000 1.084 168 F CB 1.079 40.059 39.000 -0.033 0.000 1.391 168 F HN 0.060 nan 8.300 nan 0.000 0.548 169 D N 4.796 124.934 120.400 -0.436 0.000 2.462 169 D HA 0.273 4.913 4.640 -0.001 0.000 0.245 169 D C -0.709 175.267 176.300 -0.541 0.000 1.122 169 D CA 0.030 53.818 54.000 -0.354 0.000 0.864 169 D CB 1.738 42.428 40.800 -0.184 0.000 1.098 169 D HN 0.508 nan 8.370 nan 0.000 0.541 170 S N 1.646 117.040 115.700 -0.511 0.000 2.652 170 S HA 0.160 4.630 4.470 -0.001 0.000 0.270 170 S C 1.700 176.162 174.600 -0.229 0.000 1.243 170 S CA -0.573 57.367 58.200 -0.433 0.000 0.999 170 S CB 1.438 64.490 63.200 -0.248 0.000 0.973 170 S HN 0.686 nan 8.310 nan 0.000 0.544 171 C N 0.944 120.130 119.300 -0.189 0.000 2.492 171 C HA 0.607 5.066 4.460 -0.001 0.000 0.279 171 C C 1.054 175.981 174.990 -0.105 0.000 1.335 171 C CA 0.397 59.339 59.018 -0.127 0.000 1.734 171 C CB -1.671 26.005 27.740 -0.107 0.000 2.027 171 C HN 1.099 nan 8.230 nan 0.000 0.496 172 A N -0.137 122.618 122.820 -0.109 0.000 2.532 172 A HA 0.839 5.159 4.320 -0.001 0.000 0.290 172 A C -1.293 176.226 177.584 -0.108 0.000 1.143 172 A CA -0.677 51.294 52.037 -0.110 0.000 0.728 172 A CB 0.825 19.748 19.000 -0.128 0.000 1.317 172 A HN 0.444 nan 8.150 nan 0.000 0.414 173 I N 0.862 121.359 120.570 -0.122 0.000 2.447 173 I HA 0.329 4.499 4.170 -0.001 0.000 0.287 173 I C -1.174 174.845 176.117 -0.163 0.000 1.023 173 I CA -0.553 60.682 61.300 -0.107 0.000 1.083 173 I CB 1.825 39.780 38.000 -0.075 0.000 1.245 173 I HN 0.511 nan 8.210 nan 0.000 0.434 174 L N 7.929 129.039 121.223 -0.188 0.000 2.257 174 L HA 0.487 4.826 4.340 -0.001 0.000 0.290 174 L C -0.706 176.116 176.870 -0.081 0.000 1.044 174 L CA -0.086 54.601 54.840 -0.256 0.000 0.810 174 L CB 0.816 42.617 42.059 -0.430 0.000 1.193 174 L HN 0.440 nan 8.230 nan 0.000 0.425 175 L N 5.639 126.866 121.223 0.005 0.000 2.313 175 L HA 0.296 4.636 4.340 -0.001 0.000 0.282 175 L C 1.034 178.131 176.870 0.377 0.000 1.092 175 L CA 0.135 55.072 54.840 0.163 0.000 0.831 175 L CB 0.296 42.487 42.059 0.219 0.000 1.159 175 L HN 0.714 nan 8.230 nan 0.000 0.442 176 N N 2.774 121.664 118.700 0.318 0.000 2.328 176 N HA 0.030 4.770 4.740 -0.001 0.000 0.247 176 N C -0.558 175.112 175.510 0.266 0.000 1.165 176 N CA -0.026 53.271 53.050 0.412 0.000 0.873 176 N CB 0.414 39.136 38.487 0.392 0.000 1.125 176 N HN 0.585 nan 8.380 nan 0.000 0.513 177 N N 1.356 120.109 118.700 0.088 0.000 2.410 177 N HA 0.036 4.776 4.740 -0.001 0.000 0.287 177 N C -0.078 175.110 175.510 -0.536 0.000 1.044 177 N CA -0.345 52.615 53.050 -0.152 0.000 0.881 177 N CB 1.539 39.960 38.487 -0.110 0.000 1.405 177 N HN 0.081 nan 8.380 nan 0.000 0.490 178 D N 3.961 123.920 120.400 -0.735 0.000 2.363 178 D HA -0.024 4.615 4.640 -0.001 0.000 0.220 178 D C 0.910 176.881 176.300 -0.547 0.000 0.994 178 D CA 0.194 53.385 54.000 -1.349 0.000 0.890 178 D CB -0.272 40.086 40.800 -0.737 0.000 0.906 178 D HN 0.633 nan 8.370 nan 0.000 0.530 179 L N 0.401 121.448 121.223 -0.294 0.000 3.839 179 L HA -0.296 4.044 4.340 -0.001 0.000 0.416 179 L C 1.498 178.412 176.870 0.072 0.000 1.195 179 L CA 0.505 55.301 54.840 -0.073 0.000 0.946 179 L CB -2.568 39.463 42.059 -0.046 0.000 1.891 179 L HN 0.258 nan 8.230 nan 0.000 0.963 180 S N -1.532 114.161 115.700 -0.012 0.000 2.447 180 S HA -0.049 4.421 4.470 -0.001 0.000 0.233 180 S C 1.777 176.336 174.600 -0.068 0.000 1.006 180 S CA 0.815 58.992 58.200 -0.038 0.000 0.957 180 S CB -0.105 63.055 63.200 -0.067 0.000 0.773 180 S HN 0.592 nan 8.310 nan 0.000 0.507 181 G N 0.818 109.575 108.800 -0.070 0.000 2.848 181 G HA2 0.463 4.422 3.960 -0.001 0.000 0.208 181 G HA3 0.463 4.422 3.960 -0.001 0.000 0.208 181 G C 0.685 175.534 174.900 -0.085 0.000 1.152 181 G CA -0.038 45.004 45.100 -0.096 0.000 0.789 181 G HN 1.263 nan 8.290 nan 0.000 0.531 182 G N -0.465 108.320 108.800 -0.026 0.000 2.742 182 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 182 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 182 G C -0.376 174.547 174.900 0.039 0.000 1.220 182 G CA -0.886 44.222 45.100 0.013 0.000 0.783 182 G HN 0.390 nan 8.290 nan 0.000 0.646 183 I N 3.233 123.852 120.570 0.082 0.000 2.505 183 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 183 I C -1.431 174.694 176.117 0.013 0.000 1.104 183 I CA -1.320 60.008 61.300 0.045 0.000 1.387 183 I CB 0.661 38.695 38.000 0.058 0.000 1.404 183 I HN 0.231 nan 8.210 nan 0.000 0.528 184 P HA 0.008 nan 4.420 nan 0.000 0.269 184 P C 0.275 177.571 177.300 -0.006 0.000 1.209 184 P CA -0.108 62.983 63.100 -0.014 0.000 0.776 184 P CB 0.736 32.421 31.700 -0.025 0.000 0.876 185 D N 1.610 122.008 120.400 -0.004 0.000 2.182 185 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 185 D C 1.535 177.833 176.300 -0.002 0.000 0.986 185 D CA 0.950 54.951 54.000 0.002 0.000 0.847 185 D CB -0.393 40.409 40.800 0.002 0.000 0.942 185 D HN 0.361 nan 8.370 nan 0.000 0.467 186 I N -0.157 120.409 120.570 -0.008 0.000 2.567 186 I HA -0.186 3.984 4.170 -0.001 0.000 0.257 186 I C 1.342 177.451 176.117 -0.012 0.000 1.184 186 I CA 0.792 62.087 61.300 -0.010 0.000 1.451 186 I CB 0.149 38.141 38.000 -0.013 0.000 1.089 186 I HN 0.070 nan 8.210 nan 0.000 0.441 187 L N 0.133 121.346 121.223 -0.015 0.000 2.607 187 L HA 0.152 4.492 4.340 -0.001 0.000 0.228 187 L C 0.403 177.263 176.870 -0.017 0.000 1.123 187 L CA -0.030 54.796 54.840 -0.023 0.000 0.890 187 L CB -0.183 41.855 42.059 -0.035 0.000 1.103 187 L HN 0.233 nan 8.230 nan 0.000 0.468 188 Q N -0.074 119.725 119.800 -0.001 0.000 2.230 188 Q HA 0.441 4.780 4.340 -0.001 0.000 0.253 188 Q C 0.806 176.815 176.000 0.016 0.000 0.919 188 Q CA 0.078 55.890 55.803 0.015 0.000 0.908 188 Q CB 1.693 30.447 28.738 0.026 0.000 1.245 188 Q HN 0.256 nan 8.270 nan 0.000 0.437 189 G N 1.905 110.722 108.800 0.028 0.000 2.221 189 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.265 189 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.265 189 G C -0.149 174.758 174.900 0.011 0.000 1.041 189 G CA -0.076 45.038 45.100 0.025 0.000 0.807 189 G HN 0.427 nan 8.290 nan 0.000 0.502 190 L N -0.672 120.553 121.223 0.003 0.000 2.418 190 L HA 0.378 4.717 4.340 -0.001 0.000 0.265 190 L C 1.734 178.599 176.870 -0.009 0.000 1.143 190 L CA -0.611 54.224 54.840 -0.008 0.000 0.809 190 L CB 0.647 42.694 42.059 -0.020 0.000 1.124 190 L HN 0.229 nan 8.230 nan 0.000 0.456 191 E N 0.452 120.643 120.200 -0.015 0.000 2.208 191 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 191 E C -0.059 176.524 176.600 -0.028 0.000 0.988 191 E CA 0.607 56.996 56.400 -0.019 0.000 0.828 191 E CB 0.154 29.841 29.700 -0.023 0.000 0.763 191 E HN 0.555 nan 8.360 nan 0.000 0.478 192 Q N 0.941 120.719 119.800 -0.037 0.000 2.293 192 Q HA 0.191 4.531 4.340 -0.001 0.000 0.251 192 Q C -0.647 175.321 176.000 -0.053 0.000 0.930 192 Q CA -0.263 55.510 55.803 -0.051 0.000 0.893 192 Q CB 1.579 30.282 28.738 -0.059 0.000 1.215 192 Q HN -0.091 nan 8.270 nan 0.000 0.425 193 S N 2.104 117.767 115.700 -0.061 0.000 2.549 193 S HA 0.221 4.691 4.470 -0.001 0.000 0.279 193 S C -0.078 174.463 174.600 -0.099 0.000 1.321 193 S CA -0.500 57.658 58.200 -0.070 0.000 1.054 193 S CB 0.295 63.457 63.200 -0.065 0.000 0.899 193 S HN 0.357 nan 8.310 nan 0.000 0.497 194 L N 3.470 124.623 121.223 -0.117 0.000 2.375 194 L HA 0.504 4.843 4.340 -0.001 0.000 0.271 194 L C -0.369 176.407 176.870 -0.158 0.000 1.107 194 L CA -0.306 54.451 54.840 -0.139 0.000 0.806 194 L CB 0.543 42.507 42.059 -0.158 0.000 1.146 194 L HN 0.529 nan 8.230 nan 0.000 0.447 195 I N 4.102 124.566 120.570 -0.176 0.000 2.439 195 I HA 0.311 4.481 4.170 -0.001 0.000 0.283 195 I C -2.170 173.846 176.117 -0.169 0.000 1.023 195 I CA -2.011 59.164 61.300 -0.208 0.000 1.100 195 I CB 1.924 39.715 38.000 -0.348 0.000 1.238 195 I HN 0.349 nan 8.210 nan 0.000 0.445 196 P HA 0.141 nan 4.420 nan 0.000 0.270 196 P C -2.569 174.608 177.300 -0.205 0.000 1.223 196 P CA -1.594 61.397 63.100 -0.182 0.000 0.785 196 P CB -0.214 31.330 31.700 -0.259 0.000 0.923 197 P HA 0.217 nan 4.420 nan 0.000 0.247 197 P C -0.353 176.694 177.300 -0.423 0.000 1.756 197 P CA 0.110 63.057 63.100 -0.254 0.000 1.117 197 P CB -0.078 31.540 31.700 -0.136 0.000 1.869 198 L N 3.895 124.840 121.223 -0.463 0.000 2.395 198 L HA 0.412 4.752 4.340 -0.001 0.000 0.269 198 L C 1.089 177.625 176.870 -0.556 0.000 1.133 198 L CA -0.535 54.014 54.840 -0.485 0.000 0.812 198 L CB 0.326 42.027 42.059 -0.596 0.000 1.125 198 L HN 0.362 nan 8.230 nan 0.000 0.452 199 H N 0.726 119.808 119.070 0.022 0.000 2.747 199 H HA 0.398 4.953 4.556 -0.001 0.000 0.371 199 H C -0.302 175.099 175.328 0.122 0.000 1.161 199 H CA -0.918 55.167 56.048 0.060 0.000 1.167 199 H CB 1.925 31.725 29.762 0.064 0.000 1.732 199 H HN 0.740 nan 8.280 nan 0.000 0.544 200 A N 0.681 123.629 122.820 0.213 0.000 2.598 200 A HA 0.301 4.621 4.320 -0.001 0.000 0.239 200 A C 1.428 179.122 177.584 0.183 0.000 1.032 200 A CA 1.396 53.532 52.037 0.165 0.000 0.760 200 A CB -0.740 18.326 19.000 0.111 0.000 0.946 200 A HN 1.108 nan 8.150 nan 0.000 0.512 201 G N 1.157 110.060 108.800 0.171 0.000 2.307 201 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.210 201 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.210 201 G C 1.170 176.175 174.900 0.175 0.000 1.005 201 G CA 0.788 45.974 45.100 0.145 0.000 0.634 201 G HN 1.414 nan 8.290 nan 0.000 0.496 202 W N 1.822 123.161 121.300 0.064 0.000 2.290 202 W HA -0.134 4.526 4.660 -0.001 0.000 0.323 202 W C 2.141 178.684 176.519 0.041 0.000 1.260 202 W CA 2.897 60.278 57.345 0.060 0.000 1.266 202 W CB -0.723 28.770 29.460 0.055 0.000 1.149 202 W HN 0.704 nan 8.180 nan 0.000 0.482 203 A N 0.067 122.788 122.820 -0.164 0.000 2.119 203 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 203 A C 1.563 179.008 177.584 -0.231 0.000 1.153 203 A CA 1.836 53.668 52.037 -0.341 0.000 0.692 203 A CB -0.979 17.966 19.000 -0.091 0.000 0.799 203 A HN 0.397 nan 8.150 nan 0.000 0.458 204 T N -1.724 112.756 114.554 -0.124 0.000 3.228 204 T HA 0.278 4.627 4.350 -0.001 0.000 0.278 204 T C 0.572 175.237 174.700 -0.058 0.000 1.014 204 T CA -0.462 61.600 62.100 -0.064 0.000 0.904 204 T CB -0.415 68.453 68.868 0.000 0.000 1.110 204 T HN 0.650 nan 8.240 nan 0.000 0.541 205 R N 0.924 121.355 120.500 -0.114 0.000 2.863 205 R HA 0.257 4.596 4.340 -0.001 0.000 0.273 205 R C 0.042 176.311 176.300 -0.052 0.000 1.057 205 R CA -0.739 55.321 56.100 -0.067 0.000 1.191 205 R CB 0.555 30.796 30.300 -0.098 0.000 1.104 205 R HN 0.167 nan 8.270 nan 0.000 0.519 206 R N 1.369 121.868 120.500 -0.002 0.000 2.272 206 R HA 0.049 4.389 4.340 -0.001 0.000 0.334 206 R C 0.331 176.649 176.300 0.031 0.000 1.117 206 R CA -0.053 56.064 56.100 0.028 0.000 0.966 206 R CB 0.556 30.890 30.300 0.058 0.000 1.049 206 R HN 0.681 nan 8.270 nan 0.000 0.477 207 K N 1.098 121.511 120.400 0.021 0.000 2.362 207 K HA -0.088 4.232 4.320 -0.001 0.000 0.200 207 K C 1.656 178.345 176.600 0.148 0.000 1.046 207 K CA 1.394 57.692 56.287 0.019 0.000 0.952 207 K CB 0.242 32.735 32.500 -0.012 0.000 0.753 207 K HN 0.607 nan 8.250 nan 0.000 0.466 208 S N 1.030 116.857 115.700 0.213 0.000 2.474 208 S HA -0.083 4.387 4.470 -0.001 0.000 0.235 208 S C 1.489 176.245 174.600 0.260 0.000 0.997 208 S CA 0.776 59.183 58.200 0.344 0.000 0.949 208 S CB -0.223 63.159 63.200 0.304 0.000 0.766 208 S HN 0.214 nan 8.310 nan 0.000 0.517 209 N N 1.907 120.702 118.700 0.158 0.000 2.289 209 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 209 N C 1.427 176.964 175.510 0.046 0.000 1.016 209 N CA 1.539 54.656 53.050 0.110 0.000 0.872 209 N CB -0.798 37.740 38.487 0.086 0.000 0.973 209 N HN 0.833 nan 8.380 nan 0.000 0.433 210 H N -0.194 118.785 119.070 -0.152 0.000 2.352 210 H HA -0.078 4.477 4.556 -0.001 0.000 0.299 210 H C 1.461 176.524 175.328 -0.441 0.000 1.097 210 H CA 1.792 57.625 56.048 -0.358 0.000 1.311 210 H CB -0.275 29.127 29.762 -0.600 0.000 1.377 210 H HN 0.127 nan 8.280 nan 0.000 0.504 211 F N 0.128 119.929 119.950 -0.248 0.000 2.206 211 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 211 F C 2.932 178.586 175.800 -0.244 0.000 1.090 211 F CA 1.369 59.064 58.000 -0.508 0.000 1.323 211 F CB -0.895 37.322 39.000 -1.304 0.000 1.028 211 F HN 0.360 nan 8.300 nan 0.000 0.492 212 T N -1.791 112.823 114.554 0.099 0.000 2.821 212 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 212 T C 2.160 176.922 174.700 0.104 0.000 1.046 212 T CA 0.936 63.180 62.100 0.239 0.000 1.139 212 T CB -0.751 68.277 68.868 0.267 0.000 0.871 212 T HN 0.183 nan 8.240 nan 0.000 0.454 213 A N 0.392 123.221 122.820 0.015 0.000 1.898 213 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 213 A C 2.184 179.753 177.584 -0.024 0.000 1.181 213 A CA 1.441 53.463 52.037 -0.025 0.000 0.620 213 A CB -1.221 17.740 19.000 -0.065 0.000 0.819 213 A HN 0.592 nan 8.150 nan 0.000 0.442 214 Y N 1.227 121.413 120.300 -0.190 0.000 2.200 214 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 214 Y C 1.847 177.725 175.900 -0.037 0.000 1.137 214 Y CA 1.715 59.718 58.100 -0.162 0.000 1.163 214 Y CB -0.273 38.025 38.460 -0.271 0.000 0.988 214 Y HN 0.357 nan 8.280 nan 0.000 0.518 215 D N -0.073 120.330 120.400 0.005 0.000 2.116 215 D HA -0.207 4.432 4.640 -0.001 0.000 0.193 215 D C 2.281 178.553 176.300 -0.046 0.000 0.998 215 D CA 1.723 55.731 54.000 0.012 0.000 0.836 215 D CB -0.286 40.629 40.800 0.192 0.000 0.951 215 D HN 0.352 nan 8.370 nan 0.000 0.449 216 R N 0.074 120.566 120.500 -0.014 0.000 2.096 216 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 216 R C 2.427 178.707 176.300 -0.035 0.000 1.127 216 R CA 0.537 56.633 56.100 -0.008 0.000 0.968 216 R CB -0.330 29.977 30.300 0.012 0.000 0.861 216 R HN 0.075 nan 8.270 nan 0.000 0.440 217 V N 0.300 120.160 119.914 -0.089 0.000 2.295 217 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 217 V C 2.235 178.267 176.094 -0.104 0.000 1.049 217 V CA 1.678 63.941 62.300 -0.062 0.000 1.024 217 V CB -0.272 31.497 31.823 -0.090 0.000 0.648 217 V HN 0.143 nan 8.190 nan 0.000 0.447 218 V N -0.299 119.440 119.914 -0.292 0.000 2.427 218 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 218 V C 2.352 178.393 176.094 -0.089 0.000 1.051 218 V CA 1.882 64.038 62.300 -0.241 0.000 1.048 218 V CB -0.681 30.905 31.823 -0.395 0.000 0.666 218 V HN 0.616 nan 8.190 nan 0.000 0.456 219 E N -0.296 119.868 120.200 -0.062 0.000 2.204 219 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 219 E C 2.221 178.812 176.600 -0.014 0.000 0.990 219 E CA 1.394 57.783 56.400 -0.017 0.000 0.821 219 E CB 0.009 29.714 29.700 0.008 0.000 0.750 219 E HN 0.708 nan 8.360 nan 0.000 0.477 220 E N -0.338 119.866 120.200 0.008 0.000 2.102 220 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 220 E C 1.654 178.168 176.600 -0.143 0.000 0.971 220 E CA 0.202 56.614 56.400 0.020 0.000 0.821 220 E CB 0.016 29.830 29.700 0.190 0.000 0.777 220 E HN 0.172 nan 8.360 nan 0.000 0.460 221 F N 1.140 120.853 119.950 -0.396 0.000 2.163 221 F HA 0.048 4.575 4.527 -0.001 0.000 0.297 221 F C 2.020 177.561 175.800 -0.431 0.000 1.094 221 F CA 1.333 58.920 58.000 -0.689 0.000 1.290 221 F CB -0.294 38.272 39.000 -0.724 0.000 1.017 221 F HN 0.090 nan 8.300 nan 0.000 0.483 222 A N 0.980 123.687 122.820 -0.187 0.000 1.908 222 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 222 A C -0.366 177.074 177.584 -0.241 0.000 1.181 222 A CA 1.816 53.744 52.037 -0.181 0.000 0.627 222 A CB -2.208 16.763 19.000 -0.049 0.000 0.818 222 A HN 0.356 nan 8.150 nan 0.000 0.445 223 P HA -0.070 nan 4.420 nan 0.000 0.221 223 P C 1.554 178.702 177.300 -0.254 0.000 1.150 223 P CA 0.528 63.521 63.100 -0.178 0.000 0.800 223 P CB -0.136 31.496 31.700 -0.114 0.000 0.787 224 L N 0.667 121.647 121.223 -0.404 0.000 2.043 224 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 224 L C 1.961 178.563 176.870 -0.447 0.000 1.075 224 L CA 1.920 56.471 54.840 -0.481 0.000 0.752 224 L CB -0.926 40.642 42.059 -0.818 0.000 0.891 224 L HN -0.033 nan 8.230 nan 0.000 0.432 225 I N -5.283 114.966 120.570 -0.535 0.000 4.018 225 I HA 0.302 4.472 4.170 -0.001 0.000 0.337 225 I C 0.079 176.064 176.117 -0.219 0.000 1.327 225 I CA 0.068 61.138 61.300 -0.384 0.000 1.100 225 I CB -0.101 37.618 38.000 -0.469 0.000 1.025 225 I HN 0.119 nan 8.210 nan 0.000 0.396 226 D N 2.038 122.322 120.400 -0.193 0.000 2.828 226 D HA -0.222 4.418 4.640 -0.001 0.000 0.241 226 D C -0.703 175.561 176.300 -0.060 0.000 1.142 226 D CA 0.681 54.619 54.000 -0.104 0.000 0.755 226 D CB -0.789 39.968 40.800 -0.072 0.000 1.014 226 D HN 0.567 nan 8.370 nan 0.000 0.420 227 I N 0.845 121.379 120.570 -0.059 0.000 2.785 227 I HA 0.338 4.507 4.170 -0.001 0.000 0.302 227 I C -0.469 175.676 176.117 0.047 0.000 1.069 227 I CA -0.940 60.363 61.300 0.005 0.000 1.045 227 I CB 1.687 39.687 38.000 -0.001 0.000 1.236 227 I HN 0.028 nan 8.210 nan 0.000 0.429 228 D N 8.110 128.581 120.400 0.117 0.000 2.412 228 D HA 0.084 4.723 4.640 -0.001 0.000 0.257 228 D C -1.639 174.758 176.300 0.162 0.000 1.217 228 D CA -1.615 52.493 54.000 0.180 0.000 0.897 228 D CB 1.211 42.204 40.800 0.321 0.000 1.132 228 D HN 0.292 nan 8.370 nan 0.000 0.493 229 P HA -0.139 nan 4.420 nan 0.000 0.221 229 P C 1.442 178.812 177.300 0.116 0.000 1.145 229 P CA 0.699 63.857 63.100 0.096 0.000 0.795 229 P CB -0.112 31.635 31.700 0.079 0.000 0.775 230 W N 1.130 122.435 121.300 0.008 0.000 2.392 230 W HA -0.091 4.569 4.660 -0.001 0.000 0.279 230 W C 1.902 178.410 176.519 -0.019 0.000 1.225 230 W CA 0.997 58.309 57.345 -0.056 0.000 1.233 230 W CB -0.786 28.647 29.460 -0.045 0.000 1.122 230 W HN -0.211 nan 8.180 nan 0.000 0.561 231 L N 0.170 121.401 121.223 0.014 0.000 2.362 231 L HA -0.138 4.202 4.340 -0.001 0.000 0.219 231 L C 1.688 178.439 176.870 -0.199 0.000 1.134 231 L CA 0.779 55.526 54.840 -0.155 0.000 0.807 231 L CB -0.505 41.536 42.059 -0.029 0.000 0.927 231 L HN 0.088 nan 8.230 nan 0.000 0.447 232 L N -1.593 119.554 121.223 -0.125 0.000 2.731 232 L HA 0.224 4.563 4.340 -0.001 0.000 0.240 232 L C 0.101 176.981 176.870 0.017 0.000 1.120 232 L CA -0.069 54.744 54.840 -0.045 0.000 0.913 232 L CB 0.343 42.417 42.059 0.026 0.000 1.213 232 L HN 0.137 nan 8.230 nan 0.000 0.515 233 N N 0.325 118.967 118.700 -0.098 0.000 2.500 233 N HA 0.327 5.067 4.740 -0.001 0.000 0.291 233 N C -2.935 172.493 175.510 -0.137 0.000 1.092 233 N CA -1.664 51.414 53.050 0.046 0.000 0.890 233 N CB 2.475 41.005 38.487 0.072 0.000 1.466 233 N HN -0.288 nan 8.380 nan 0.000 0.507 234 P HA 0.197 nan 4.420 nan 0.000 0.275 234 P C -0.504 176.887 177.300 0.153 0.000 1.227 234 P CA 0.016 63.084 63.100 -0.053 0.000 0.781 234 P CB 0.295 31.989 31.700 -0.009 0.000 0.906 235 Y N 2.542 122.999 120.300 0.260 0.000 2.457 235 Y HA 0.310 4.860 4.550 -0.001 0.000 0.341 235 Y C 0.859 176.904 175.900 0.241 0.000 1.240 235 Y CA 0.563 58.810 58.100 0.245 0.000 1.437 235 Y CB -0.156 38.416 38.460 0.186 0.000 1.328 235 Y HN 0.358 nan 8.280 nan 0.000 0.588 236 F N -0.638 119.423 119.950 0.184 0.000 2.685 236 F HA 0.752 5.278 4.527 -0.001 0.000 0.315 236 F C -1.658 174.140 175.800 -0.003 0.000 1.126 236 F CA -1.187 56.817 58.000 0.006 0.000 0.950 236 F CB 1.879 40.790 39.000 -0.149 0.000 1.360 236 F HN 0.331 nan 8.300 nan 0.000 0.469 237 D N -0.583 119.744 120.400 -0.122 0.000 2.643 237 D HA 0.645 5.284 4.640 -0.001 0.000 0.283 237 D C -1.528 174.788 176.300 0.026 0.000 1.242 237 D CA 0.046 53.925 54.000 -0.203 0.000 0.863 237 D CB 2.531 43.243 40.800 -0.146 0.000 1.382 237 D HN 0.995 nan 8.370 nan 0.000 0.444 238 T N -1.992 112.570 114.554 0.014 0.000 2.896 238 T HA 0.727 5.077 4.350 -0.001 0.000 0.297 238 T C -0.006 174.712 174.700 0.029 0.000 1.108 238 T CA -0.679 61.461 62.100 0.067 0.000 1.004 238 T CB 0.676 69.619 68.868 0.124 0.000 1.159 238 T HN 0.802 nan 8.240 nan 0.000 0.499 239 C N -0.010 119.311 119.300 0.035 0.000 3.213 239 C HA 1.035 5.495 4.460 -0.001 0.000 0.319 239 C C 1.172 176.177 174.990 0.024 0.000 1.386 239 C CA -0.218 58.810 59.018 0.017 0.000 1.494 239 C CB 0.823 28.561 27.740 -0.004 0.000 1.905 239 C HN 1.340 nan 8.230 nan 0.000 0.456 240 G N 0.061 108.865 108.800 0.007 0.000 2.525 240 G HA2 0.498 4.458 3.960 -0.001 0.000 0.276 240 G HA3 0.498 4.458 3.960 -0.001 0.000 0.276 240 G C 0.492 175.394 174.900 0.003 0.000 1.388 240 G CA 0.047 45.153 45.100 0.010 0.000 1.050 240 G HN 1.589 nan 8.290 nan 0.000 0.520 241 G N -1.412 107.389 108.800 0.003 0.000 2.432 241 G HA2 0.449 4.409 3.960 -0.001 0.000 0.239 241 G HA3 0.449 4.409 3.960 -0.001 0.000 0.239 241 G C -0.435 174.429 174.900 -0.061 0.000 1.291 241 G CA -0.206 44.893 45.100 -0.002 0.000 0.863 241 G HN 0.472 nan 8.290 nan 0.000 0.560 242 L N 0.880 122.034 121.223 -0.115 0.000 2.371 242 L HA 0.347 4.686 4.340 -0.001 0.000 0.262 242 L C -0.917 175.791 176.870 -0.270 0.000 1.006 242 L CA -1.137 53.533 54.840 -0.284 0.000 0.818 242 L CB 2.504 44.212 42.059 -0.585 0.000 1.354 242 L HN 0.423 nan 8.230 nan 0.000 0.415 243 D N 0.729 120.985 120.400 -0.241 0.000 2.411 243 D HA 0.202 4.841 4.640 -0.001 0.000 0.225 243 D C 0.307 176.488 176.300 -0.198 0.000 1.156 243 D CA -0.083 53.845 54.000 -0.120 0.000 0.874 243 D CB 0.595 41.369 40.800 -0.042 0.000 1.034 243 D HN 0.238 nan 8.370 nan 0.000 0.502 244 F N 1.535 121.426 119.950 -0.099 0.000 2.802 244 F HA 0.010 4.537 4.527 -0.001 0.000 0.300 244 F C 1.873 177.495 175.800 -0.297 0.000 1.168 244 F CA 0.361 58.252 58.000 -0.183 0.000 1.433 244 F CB 0.137 39.006 39.000 -0.217 0.000 1.115 244 F HN 0.544 nan 8.300 nan 0.000 0.582 245 H N -0.969 118.172 119.070 0.118 0.000 2.526 245 H HA 0.517 5.073 4.556 -0.001 0.000 0.274 245 H C 0.764 176.108 175.328 0.027 0.000 0.999 245 H CA 0.510 56.597 56.048 0.065 0.000 1.157 245 H CB -0.025 29.764 29.762 0.045 0.000 1.407 245 H HN 0.193 nan 8.280 nan 0.000 0.568 246 A N 0.335 123.195 122.820 0.067 0.000 2.483 246 A HA 0.599 4.919 4.320 -0.001 0.000 0.286 246 A C 0.511 178.084 177.584 -0.018 0.000 1.207 246 A CA -0.727 51.325 52.037 0.026 0.000 0.764 246 A CB 1.445 20.450 19.000 0.009 0.000 1.341 246 A HN 0.236 nan 8.150 nan 0.000 0.428 247 R N -0.128 120.360 120.500 -0.021 0.000 2.472 247 R HA 0.269 4.609 4.340 -0.001 0.000 0.279 247 R C 0.775 177.045 176.300 -0.049 0.000 0.953 247 R CA -0.038 56.042 56.100 -0.033 0.000 1.088 247 R CB -0.037 30.257 30.300 -0.010 0.000 1.197 247 R HN 0.660 nan 8.270 nan 0.000 0.536 248 L N -0.184 121.006 121.223 -0.056 0.000 2.079 248 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 248 L C 2.091 178.916 176.870 -0.075 0.000 1.081 248 L CA 1.693 56.499 54.840 -0.056 0.000 0.752 248 L CB -0.356 41.671 42.059 -0.053 0.000 0.896 248 L HN 0.339 nan 8.230 nan 0.000 0.433 249 G N -1.289 107.441 108.800 -0.117 0.000 2.985 249 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.209 249 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.209 249 G C 1.286 176.112 174.900 -0.122 0.000 1.165 249 G CA 0.003 45.018 45.100 -0.142 0.000 0.776 249 G HN 0.376 nan 8.290 nan 0.000 0.541 250 E N 0.599 120.746 120.200 -0.089 0.000 2.031 250 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 250 E C 2.088 178.667 176.600 -0.035 0.000 0.994 250 E CA 1.067 57.434 56.400 -0.054 0.000 0.800 250 E CB 0.049 29.731 29.700 -0.031 0.000 0.752 250 E HN 0.232 nan 8.360 nan 0.000 0.447 251 E N 0.392 120.572 120.200 -0.033 0.000 2.106 251 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 251 E C 2.006 178.589 176.600 -0.028 0.000 0.984 251 E CA 1.199 57.584 56.400 -0.025 0.000 0.806 251 E CB -0.326 29.361 29.700 -0.022 0.000 0.750 251 E HN 0.362 nan 8.360 nan 0.000 0.458 252 Q N 0.760 120.538 119.800 -0.038 0.000 2.045 252 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 252 Q C 2.180 178.160 176.000 -0.033 0.000 0.991 252 Q CA 1.536 57.316 55.803 -0.039 0.000 0.851 252 Q CB -0.412 28.295 28.738 -0.051 0.000 0.911 252 Q HN 0.223 nan 8.270 nan 0.000 0.418 253 L N 0.265 121.467 121.223 -0.036 0.000 2.017 253 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 253 L C 2.269 179.140 176.870 0.001 0.000 1.073 253 L CA 2.272 57.105 54.840 -0.013 0.000 0.745 253 L CB -1.214 40.842 42.059 -0.006 0.000 0.894 253 L HN 0.355 nan 8.230 nan 0.000 0.432 254 A N -0.886 121.933 122.820 -0.001 0.000 1.908 254 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 254 A C 2.179 179.760 177.584 -0.005 0.000 1.181 254 A CA 1.971 54.011 52.037 0.004 0.000 0.627 254 A CB -0.636 18.366 19.000 0.003 0.000 0.818 254 A HN 0.607 nan 8.150 nan 0.000 0.445 255 E N -0.393 119.799 120.200 -0.014 0.000 2.072 255 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 255 E C 2.071 178.655 176.600 -0.027 0.000 0.985 255 E CA 1.322 57.709 56.400 -0.021 0.000 0.801 255 E CB -0.108 29.577 29.700 -0.026 0.000 0.750 255 E HN 0.593 nan 8.360 nan 0.000 0.452 256 K N 0.305 120.690 120.400 -0.025 0.000 2.097 256 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 256 K C 2.124 178.708 176.600 -0.026 0.000 1.050 256 K CA 0.824 57.092 56.287 -0.032 0.000 0.938 256 K CB 0.043 32.526 32.500 -0.027 0.000 0.718 256 K HN -0.030 nan 8.250 nan 0.000 0.442 257 V N 1.891 121.800 119.914 -0.009 0.000 2.295 257 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 257 V C 1.743 177.832 176.094 -0.009 0.000 1.049 257 V CA 1.880 64.181 62.300 0.001 0.000 1.024 257 V CB -0.381 31.454 31.823 0.020 0.000 0.648 257 V HN 0.288 nan 8.190 nan 0.000 0.447 258 D N -0.052 120.340 120.400 -0.013 0.000 2.117 258 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 258 D C 2.475 178.752 176.300 -0.038 0.000 0.987 258 D CA 1.683 55.672 54.000 -0.019 0.000 0.829 258 D CB -0.124 40.666 40.800 -0.018 0.000 0.961 258 D HN 0.373 nan 8.370 nan 0.000 0.460 259 S N 0.192 115.861 115.700 -0.051 0.000 2.383 259 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 259 S C 1.787 176.327 174.600 -0.100 0.000 1.026 259 S CA 0.274 58.428 58.200 -0.077 0.000 0.981 259 S CB -0.109 63.041 63.200 -0.083 0.000 0.818 259 S HN 0.172 nan 8.310 nan 0.000 0.472 260 L N 1.985 123.159 121.223 -0.081 0.000 2.027 260 L HA 0.063 4.403 4.340 -0.001 0.000 0.206 260 L C 1.932 178.767 176.870 -0.058 0.000 1.074 260 L CA 1.546 56.339 54.840 -0.078 0.000 0.745 260 L CB -0.770 41.267 42.059 -0.037 0.000 0.898 260 L HN 0.262 nan 8.230 nan 0.000 0.433 261 L N -0.477 120.722 121.223 -0.040 0.000 2.043 261 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 261 L C 2.665 179.496 176.870 -0.066 0.000 1.075 261 L CA 1.379 56.196 54.840 -0.038 0.000 0.752 261 L CB -0.981 41.072 42.059 -0.010 0.000 0.891 261 L HN 0.407 nan 8.230 nan 0.000 0.432 262 A N -0.051 122.726 122.820 -0.072 0.000 1.902 262 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 262 A C 2.327 179.839 177.584 -0.119 0.000 1.181 262 A CA 1.720 53.706 52.037 -0.084 0.000 0.623 262 A CB -0.348 18.604 19.000 -0.080 0.000 0.818 262 A HN 0.334 nan 8.150 nan 0.000 0.443 263 K N -0.483 119.818 120.400 -0.164 0.000 2.057 263 K HA -0.081 4.239 4.320 -0.001 0.000 0.207 263 K C 1.782 178.326 176.600 -0.094 0.000 1.049 263 K CA 1.602 57.740 56.287 -0.248 0.000 0.931 263 K CB -0.388 31.774 32.500 -0.563 0.000 0.714 263 K HN 0.557 nan 8.250 nan 0.000 0.440 264 I N 0.733 121.289 120.570 -0.024 0.000 2.252 264 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 264 I C 2.432 178.374 176.117 -0.291 0.000 1.102 264 I CA 1.144 62.405 61.300 -0.064 0.000 1.385 264 I CB -0.252 37.661 38.000 -0.144 0.000 1.064 264 I HN 0.111 nan 8.210 nan 0.000 0.414 265 R N 0.630 121.004 120.500 -0.211 0.000 2.103 265 R HA -0.177 4.163 4.340 -0.001 0.000 0.242 265 R C 2.477 178.729 176.300 -0.080 0.000 1.142 265 R CA 1.490 57.514 56.100 -0.127 0.000 0.960 265 R CB -0.354 29.906 30.300 -0.065 0.000 0.858 265 R HN 0.394 nan 8.270 nan 0.000 0.439 266 R N 0.355 120.791 120.500 -0.108 0.000 2.081 266 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 266 R C 2.233 178.442 176.300 -0.153 0.000 1.131 266 R CA 0.989 57.022 56.100 -0.112 0.000 0.960 266 R CB -0.076 30.153 30.300 -0.118 0.000 0.856 266 R HN 0.048 nan 8.270 nan 0.000 0.436 267 K N -0.094 120.157 120.400 -0.249 0.000 2.097 267 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 267 K C 2.003 178.541 176.600 -0.103 0.000 1.050 267 K CA 1.260 57.282 56.287 -0.441 0.000 0.938 267 K CB -0.234 31.423 32.500 -1.404 0.000 0.718 267 K HN 0.211 nan 8.250 nan 0.000 0.442 268 Y N 0.982 121.163 120.300 -0.199 0.000 2.224 268 Y HA -0.118 4.432 4.550 -0.001 0.000 0.289 268 Y C 2.427 178.274 175.900 -0.087 0.000 1.146 268 Y CA 0.481 58.512 58.100 -0.115 0.000 1.182 268 Y CB -1.003 37.418 38.460 -0.065 0.000 0.983 268 Y HN 0.041 nan 8.280 nan 0.000 0.524 269 A N -0.100 122.755 122.820 0.057 0.000 1.873 269 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 269 A C 2.266 179.809 177.584 -0.069 0.000 1.186 269 A CA 1.682 53.713 52.037 -0.010 0.000 0.616 269 A CB -0.803 18.179 19.000 -0.029 0.000 0.823 269 A HN 0.488 nan 8.150 nan 0.000 0.442 270 E N -1.492 118.621 120.200 -0.145 0.000 2.097 270 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 270 E C 1.090 177.477 176.600 -0.353 0.000 1.000 270 E CA 1.628 57.843 56.400 -0.308 0.000 0.804 270 E CB -0.213 29.195 29.700 -0.486 0.000 0.740 270 E HN 0.735 nan 8.360 nan 0.000 0.454 271 Y N -0.980 119.301 120.300 -0.030 0.000 2.485 271 Y HA 0.304 4.853 4.550 -0.001 0.000 0.260 271 Y C 1.196 177.077 175.900 -0.031 0.000 1.173 271 Y CA 0.393 58.497 58.100 0.006 0.000 1.252 271 Y CB 1.167 39.676 38.460 0.082 0.000 1.123 271 Y HN 0.217 nan 8.280 nan 0.000 0.524 272 G N 0.614 109.441 108.800 0.045 0.000 2.176 272 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.252 272 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.252 272 G C -0.196 174.676 174.900 -0.048 0.000 1.024 272 G CA 0.224 45.327 45.100 0.004 0.000 0.755 272 G HN 0.120 nan 8.290 nan 0.000 0.507 273 V N 0.650 120.481 119.914 -0.139 0.000 2.488 273 V HA 0.330 4.450 4.120 -0.001 0.000 0.277 273 V C 1.239 177.222 176.094 -0.184 0.000 1.046 273 V CA 0.014 62.112 62.300 -0.336 0.000 0.986 273 V CB 1.557 32.773 31.823 -1.011 0.000 0.989 273 V HN 0.241 nan 8.190 nan 0.000 0.475 274 K N 1.936 122.254 120.400 -0.137 0.000 2.353 274 K HA 0.194 4.513 4.320 -0.001 0.000 0.195 274 K C 0.681 177.281 176.600 0.000 0.000 1.031 274 K CA -0.026 56.236 56.287 -0.042 0.000 1.079 274 K CB 0.317 32.794 32.500 -0.039 0.000 0.857 274 K HN 0.597 nan 8.250 nan 0.000 0.535 275 Q N 1.399 121.173 119.800 -0.044 0.000 2.421 275 Q HA 0.050 4.390 4.340 -0.001 0.000 0.255 275 Q C -0.237 175.942 176.000 0.300 0.000 1.013 275 Q CA 0.437 56.260 55.803 0.033 0.000 0.895 275 Q CB 0.429 29.037 28.738 -0.218 0.000 1.271 275 Q HN 0.159 nan 8.270 nan 0.000 0.460 276 E N 2.585 123.004 120.200 0.365 0.000 2.316 276 E HA 0.159 4.508 4.350 -0.001 0.000 0.275 276 E C -2.155 174.830 176.600 0.642 0.000 1.029 276 E CA -1.637 55.015 56.400 0.420 0.000 0.871 276 E CB 0.246 30.129 29.700 0.305 0.000 1.022 276 E HN 0.236 nan 8.360 nan 0.000 0.418 277 P HA -0.012 nan 4.420 nan 0.000 0.269 277 P C -1.029 176.508 177.300 0.394 0.000 1.209 277 P CA 0.227 63.509 63.100 0.303 0.000 0.776 277 P CB 0.262 31.939 31.700 -0.039 0.000 0.876 278 F N 0.586 120.621 119.950 0.142 0.000 2.599 278 F HA 0.769 5.295 4.527 -0.001 0.000 0.311 278 F C -1.751 174.076 175.800 0.044 0.000 1.076 278 F CA -1.436 56.607 58.000 0.072 0.000 0.937 278 F CB 0.940 39.959 39.000 0.032 0.000 1.282 278 F HN 0.015 nan 8.300 nan 0.000 0.460 279 V N 3.490 123.448 119.914 0.074 0.000 2.656 279 V HA 0.465 4.585 4.120 -0.001 0.000 0.307 279 V C -0.253 175.872 176.094 0.052 0.000 1.051 279 V CA -0.832 61.446 62.300 -0.037 0.000 0.893 279 V CB 1.984 33.812 31.823 0.008 0.000 0.999 279 V HN 0.742 nan 8.190 nan 0.000 0.426 280 I N 4.486 125.045 120.570 -0.018 0.000 2.315 280 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 280 I C -0.442 175.679 176.117 0.006 0.000 1.006 280 I CA -0.629 60.691 61.300 0.034 0.000 1.265 280 I CB 1.625 39.633 38.000 0.014 0.000 1.387 280 I HN 0.251 nan 8.210 nan 0.000 0.475 281 V N 6.985 126.912 119.914 0.022 0.000 2.350 281 V HA 0.283 4.402 4.120 -0.001 0.000 0.276 281 V C -0.046 176.045 176.094 -0.004 0.000 1.028 281 V CA -0.726 61.583 62.300 0.016 0.000 0.860 281 V CB 0.852 32.696 31.823 0.035 0.000 0.990 281 V HN 0.644 nan 8.190 nan 0.000 0.453 282 K N 3.981 124.380 120.400 -0.002 0.000 2.367 282 K HA 0.728 5.048 4.320 -0.001 0.000 0.263 282 K C -0.239 176.370 176.600 0.016 0.000 1.000 282 K CA -0.269 56.016 56.287 -0.005 0.000 0.891 282 K CB 1.975 34.476 32.500 0.001 0.000 1.117 282 K HN 0.743 nan 8.250 nan 0.000 0.443 283 A N 2.910 125.722 122.820 -0.014 0.000 2.279 283 A HA 0.150 4.469 4.320 -0.001 0.000 0.306 283 A C -0.795 176.805 177.584 0.028 0.000 1.300 283 A CA -0.470 51.583 52.037 0.028 0.000 0.925 283 A CB 0.143 19.095 19.000 -0.080 0.000 1.152 283 A HN 0.676 nan 8.150 nan 0.000 0.544 284 D N 2.904 123.337 120.400 0.054 0.000 2.347 284 D HA 0.484 5.124 4.640 -0.001 0.000 0.235 284 D C 0.493 176.826 176.300 0.055 0.000 1.149 284 D CA 0.268 54.292 54.000 0.040 0.000 0.850 284 D CB 1.185 42.006 40.800 0.036 0.000 1.061 284 D HN 0.414 nan 8.370 nan 0.000 0.487 285 A N 3.381 126.239 122.820 0.063 0.000 2.610 285 A HA 0.622 4.942 4.320 -0.001 0.000 0.286 285 A C 1.315 178.994 177.584 0.158 0.000 1.306 285 A CA 0.315 52.415 52.037 0.104 0.000 0.942 285 A CB -0.601 18.462 19.000 0.104 0.000 1.112 285 A HN 0.876 nan 8.150 nan 0.000 0.527 286 G N 0.611 109.455 108.800 0.073 0.000 2.591 286 G HA2 -0.427 3.533 3.960 -0.001 0.000 0.298 286 G HA3 -0.427 3.533 3.960 -0.001 0.000 0.298 286 G C 1.411 176.315 174.900 0.006 0.000 1.195 286 G CA 1.421 46.541 45.100 0.035 0.000 0.989 286 G HN 1.383 nan 8.290 nan 0.000 0.551 287 T N -2.350 112.186 114.554 -0.030 0.000 2.929 287 T HA -0.054 4.295 4.350 -0.001 0.000 0.271 287 T C 1.978 176.563 174.700 -0.193 0.000 1.085 287 T CA 2.352 64.360 62.100 -0.154 0.000 1.125 287 T CB -0.263 68.446 68.868 -0.264 0.000 0.874 287 T HN 0.583 nan 8.240 nan 0.000 0.494 288 Y N 2.310 122.600 120.300 -0.016 0.000 2.516 288 Y HA 0.392 4.942 4.550 -0.001 0.000 0.291 288 Y C 1.837 177.729 175.900 -0.014 0.000 1.131 288 Y CA 0.333 58.428 58.100 -0.008 0.000 1.281 288 Y CB -0.271 38.191 38.460 0.003 0.000 1.013 288 Y HN 0.678 nan 8.280 nan 0.000 0.554 295 V N -0.416 119.587 119.914 0.149 0.000 2.962 295 V HA 0.789 4.909 4.120 -0.001 0.000 0.313 295 V C -0.005 176.186 176.094 0.162 0.000 1.099 295 V CA -1.070 61.302 62.300 0.120 0.000 0.971 295 V CB 2.219 34.094 31.823 0.086 0.000 1.028 295 V HN 1.035 nan 8.190 nan 0.000 0.430 296 K N 1.418 121.898 120.400 0.133 0.000 2.402 296 K HA 0.420 4.740 4.320 -0.001 0.000 0.204 296 K C 0.281 176.943 176.600 0.103 0.000 1.056 296 K CA 0.663 57.038 56.287 0.148 0.000 1.069 296 K CB 0.969 33.558 32.500 0.149 0.000 0.888 296 K HN 1.014 nan 8.250 nan 0.000 0.546 297 S N -1.886 113.861 115.700 0.078 0.000 2.588 297 S HA 0.487 4.957 4.470 -0.001 0.000 0.269 297 S C 0.550 175.177 174.600 0.046 0.000 1.157 297 S CA -0.489 57.745 58.200 0.056 0.000 0.824 297 S CB 1.525 64.755 63.200 0.050 0.000 1.126 297 S HN -0.036 nan 8.310 nan 0.000 0.464 298 A N 0.945 123.785 122.820 0.033 0.000 1.978 298 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 298 A C 1.569 179.171 177.584 0.030 0.000 1.170 298 A CA 2.076 54.129 52.037 0.027 0.000 0.636 298 A CB -1.162 17.847 19.000 0.015 0.000 0.810 298 A HN 0.843 nan 8.150 nan 0.000 0.448 299 D N 0.264 120.682 120.400 0.030 0.000 2.218 299 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 299 D C 1.041 177.362 176.300 0.035 0.000 0.976 299 D CA 1.088 55.106 54.000 0.029 0.000 0.853 299 D CB -0.322 40.495 40.800 0.027 0.000 0.939 299 D HN 0.393 nan 8.370 nan 0.000 0.481 300 D N -0.325 120.100 120.400 0.041 0.000 2.263 300 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 300 D C 2.030 178.359 176.300 0.048 0.000 0.971 300 D CA 0.466 54.493 54.000 0.044 0.000 0.867 300 D CB 0.144 40.975 40.800 0.052 0.000 0.929 300 D HN 0.275 nan 8.370 nan 0.000 0.492 301 V N -2.158 117.787 119.914 0.053 0.000 3.647 301 V HA 0.218 4.337 4.120 -0.001 0.000 0.279 301 V C 0.719 176.851 176.094 0.063 0.000 1.314 301 V CA -0.211 62.131 62.300 0.069 0.000 1.125 301 V CB -0.254 31.620 31.823 0.084 0.000 0.907 301 V HN -0.129 nan 8.190 nan 0.000 0.434 302 R N 1.074 121.600 120.500 0.044 0.000 2.404 302 R HA 0.344 4.684 4.340 -0.001 0.000 0.291 302 R C 0.170 176.491 176.300 0.035 0.000 1.025 302 R CA 0.023 56.143 56.100 0.034 0.000 0.991 302 R CB 0.467 30.781 30.300 0.024 0.000 1.053 302 R HN 0.319 nan 8.270 nan 0.000 0.479 303 D N 1.731 122.152 120.400 0.034 0.000 2.699 303 D HA -0.167 4.473 4.640 -0.001 0.000 0.239 303 D C -0.668 175.654 176.300 0.037 0.000 1.136 303 D CA 0.481 54.501 54.000 0.032 0.000 0.668 303 D CB -0.637 40.178 40.800 0.026 0.000 1.060 303 D HN 0.393 nan 8.370 nan 0.000 0.429 304 L N 0.485 121.736 121.223 0.046 0.000 2.506 304 L HA 0.046 4.386 4.340 -0.001 0.000 0.281 304 L C 1.548 178.439 176.870 0.035 0.000 1.228 304 L CA -0.039 54.826 54.840 0.041 0.000 0.850 304 L CB 0.137 42.228 42.059 0.053 0.000 1.110 304 L HN 0.341 nan 8.230 nan 0.000 0.496 305 N N 1.563 120.278 118.700 0.026 0.000 2.379 305 N HA 0.106 4.846 4.740 -0.001 0.000 0.260 305 N C 0.701 176.230 175.510 0.031 0.000 1.254 305 N CA -0.519 52.548 53.050 0.027 0.000 0.958 305 N CB 0.411 38.911 38.487 0.022 0.000 1.208 305 N HN 0.466 nan 8.380 nan 0.000 0.532 306 R N -0.502 120.022 120.500 0.040 0.000 2.096 306 R HA -0.225 4.114 4.340 -0.001 0.000 0.240 306 R C 1.868 178.195 176.300 0.046 0.000 1.139 306 R CA 2.035 58.170 56.100 0.058 0.000 0.952 306 R CB -0.329 30.004 30.300 0.054 0.000 0.854 306 R HN 0.582 nan 8.270 nan 0.000 0.436 307 K N 0.437 120.852 120.400 0.026 0.000 2.057 307 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 307 K C 2.055 178.648 176.600 -0.012 0.000 1.049 307 K CA 1.932 58.227 56.287 0.013 0.000 0.931 307 K CB -0.287 32.218 32.500 0.008 0.000 0.714 307 K HN 0.563 nan 8.250 nan 0.000 0.440 308 Q N -0.444 119.344 119.800 -0.020 0.000 2.079 308 Q HA -0.016 4.324 4.340 -0.001 0.000 0.200 308 Q C 2.587 178.524 176.000 -0.105 0.000 0.974 308 Q CA 1.892 57.662 55.803 -0.056 0.000 0.840 308 Q CB -0.173 28.544 28.738 -0.034 0.000 0.898 308 Q HN 0.415 nan 8.270 nan 0.000 0.430 309 R N 0.468 120.924 120.500 -0.073 0.000 2.083 309 R HA -0.108 4.232 4.340 -0.001 0.000 0.237 309 R C 1.932 178.100 176.300 -0.219 0.000 1.137 309 R CA 1.341 57.347 56.100 -0.156 0.000 0.951 309 R CB -0.286 29.942 30.300 -0.120 0.000 0.851 309 R HN 0.296 nan 8.270 nan 0.000 0.434 310 N N 1.118 119.791 118.700 -0.044 0.000 2.120 310 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 310 N C 0.926 176.411 175.510 -0.042 0.000 1.024 310 N CA 0.843 53.912 53.050 0.031 0.000 0.852 310 N CB -0.146 38.387 38.487 0.077 0.000 1.003 310 N HN 0.220 nan 8.380 nan 0.000 0.424 314 V N 0.023 119.913 119.914 -0.040 0.000 0.473 314 V HA -0.301 3.819 4.120 -0.001 0.000 0.092 314 V C 0.546 176.661 176.094 0.035 0.000 2.433 314 V CA 1.810 64.108 62.300 -0.004 0.000 3.661 314 V CB -1.772 30.063 31.823 0.020 0.000 0.941 314 V HN 1.076 nan 8.190 nan 0.000 0.987 315 V N -3.969 115.967 119.914 0.037 0.000 3.102 315 V HA 0.714 4.834 4.120 -0.001 0.000 0.312 315 V C 0.702 176.823 176.094 0.044 0.000 1.135 315 V CA 0.051 62.380 62.300 0.049 0.000 1.022 315 V CB 1.648 33.514 31.823 0.073 0.000 1.056 315 V HN 0.055 nan 8.190 nan 0.000 0.436 316 K N -0.674 119.751 120.400 0.041 0.000 2.211 316 K HA 0.084 4.404 4.320 -0.001 0.000 0.203 316 K C 0.558 177.151 176.600 -0.011 0.000 1.050 316 K CA 1.246 57.548 56.287 0.024 0.000 0.945 316 K CB -0.560 31.948 32.500 0.013 0.000 0.732 316 K HN 0.952 nan 8.250 nan 0.000 0.451 317 E N 0.061 120.239 120.200 -0.035 0.000 2.452 317 E HA 0.251 4.601 4.350 -0.001 0.000 0.261 317 E C 0.531 177.069 176.600 -0.103 0.000 0.987 317 E CA 0.412 56.759 56.400 -0.088 0.000 0.926 317 E CB 0.543 30.139 29.700 -0.174 0.000 0.934 317 E HN 0.389 nan 8.360 nan 0.000 0.452 318 G N 2.462 111.218 108.800 -0.074 0.000 2.432 318 G HA2 0.350 4.310 3.960 -0.001 0.000 0.257 318 G HA3 0.350 4.310 3.960 -0.001 0.000 0.257 318 G C -0.198 174.668 174.900 -0.058 0.000 1.238 318 G CA -0.597 44.482 45.100 -0.034 0.000 0.838 318 G HN 0.669 nan 8.290 nan 0.000 0.547 319 L N 0.551 121.765 121.223 -0.014 0.000 3.597 319 L HA -0.176 4.164 4.340 -0.001 0.000 0.440 319 L C 1.141 177.975 176.870 -0.060 0.000 1.277 319 L CA 0.046 54.875 54.840 -0.018 0.000 0.852 319 L CB -0.845 41.205 42.059 -0.014 0.000 1.708 319 L HN 0.494 nan 8.230 nan 0.000 0.885 320 K N -0.423 119.912 120.400 -0.108 0.000 2.379 320 K HA 0.264 4.583 4.320 -0.001 0.000 0.194 320 K C 0.720 177.306 176.600 -0.023 0.000 1.031 320 K CA 0.255 56.447 56.287 -0.157 0.000 1.037 320 K CB 0.339 32.559 32.500 -0.465 0.000 0.824 320 K HN 0.273 nan 8.250 nan 0.000 0.516 321 V N 3.144 123.073 119.914 0.025 0.000 2.479 321 V HA -0.026 4.094 4.120 -0.001 0.000 0.281 321 V C 1.415 177.544 176.094 0.058 0.000 1.031 321 V CA 0.364 62.709 62.300 0.076 0.000 1.038 321 V CB 0.967 32.888 31.823 0.163 0.000 0.981 321 V HN 0.306 nan 8.190 nan 0.000 0.478 322 S N 2.645 118.379 115.700 0.058 0.000 2.512 322 S HA 0.278 4.748 4.470 -0.001 0.000 0.216 322 S C 0.302 174.932 174.600 0.049 0.000 1.006 322 S CA -0.142 58.086 58.200 0.046 0.000 0.915 322 S CB 0.350 63.576 63.200 0.044 0.000 0.824 322 S HN 0.799 nan 8.310 nan 0.000 0.497 323 E N 0.013 120.251 120.200 0.064 0.000 2.378 323 E HA 0.502 4.852 4.350 -0.001 0.000 0.283 323 E C -2.167 174.486 176.600 0.088 0.000 0.979 323 E CA -0.695 55.745 56.400 0.068 0.000 0.795 323 E CB 2.231 31.974 29.700 0.070 0.000 1.221 323 E HN 0.071 nan 8.360 nan 0.000 0.428 324 V N 4.785 124.753 119.914 0.089 0.000 2.444 324 V HA 0.477 4.596 4.120 -0.001 0.000 0.294 324 V C -0.202 175.936 176.094 0.074 0.000 1.022 324 V CA -0.574 61.789 62.300 0.105 0.000 0.850 324 V CB 1.320 33.232 31.823 0.148 0.000 0.992 324 V HN 0.555 nan 8.190 nan 0.000 0.426 325 I N 5.728 126.326 120.570 0.047 0.000 2.377 325 I HA 0.454 4.624 4.170 -0.001 0.000 0.293 325 I C -0.552 175.549 176.117 -0.026 0.000 0.987 325 I CA -0.378 60.922 61.300 0.000 0.000 1.185 325 I CB 1.526 39.469 38.000 -0.096 0.000 1.341 325 I HN 0.343 nan 8.210 nan 0.000 0.455 326 L N 6.673 127.893 121.223 -0.006 0.000 2.287 326 L HA 0.526 4.865 4.340 -0.001 0.000 0.287 326 L C -0.379 176.478 176.870 -0.021 0.000 1.022 326 L CA -0.373 54.462 54.840 -0.009 0.000 0.814 326 L CB 1.398 43.463 42.059 0.009 0.000 1.217 326 L HN 0.609 nan 8.230 nan 0.000 0.420 327 Q N 2.898 122.659 119.800 -0.066 0.000 2.356 327 Q HA 0.215 4.555 4.340 -0.001 0.000 0.270 327 Q C -0.637 175.318 176.000 -0.075 0.000 1.058 327 Q CA -0.742 55.022 55.803 -0.066 0.000 0.802 327 Q CB 2.468 31.099 28.738 -0.178 0.000 1.303 327 Q HN 0.593 nan 8.270 nan 0.000 0.444 328 E N 2.112 122.304 120.200 -0.013 0.000 2.585 328 E HA 0.041 4.391 4.350 -0.001 0.000 0.252 328 E C -0.437 175.976 176.600 -0.310 0.000 0.981 328 E CA 0.134 56.483 56.400 -0.085 0.000 0.943 328 E CB 0.333 30.094 29.700 0.102 0.000 0.923 328 E HN 0.718 nan 8.360 nan 0.000 0.486 329 G N 2.993 111.332 108.800 -0.767 0.000 2.432 329 G HA2 0.366 4.325 3.960 -0.001 0.000 0.257 329 G HA3 0.366 4.325 3.960 -0.001 0.000 0.257 329 G C -0.620 173.745 174.900 -0.891 0.000 1.238 329 G CA -0.589 43.635 45.100 -1.461 0.000 0.838 329 G HN 0.429 nan 8.290 nan 0.000 0.547 330 V N 2.459 122.161 119.914 -0.353 0.000 2.495 330 V HA 0.291 4.411 4.120 -0.001 0.000 0.298 330 V C -0.689 175.410 176.094 0.010 0.000 1.031 330 V CA -0.898 61.354 62.300 -0.079 0.000 0.871 330 V CB 1.175 32.918 31.823 -0.134 0.000 0.988 330 V HN 0.644 nan 8.190 nan 0.000 0.432 331 Y N 1.776 122.113 120.300 0.062 0.000 2.336 331 Y HA 0.412 4.961 4.550 -0.001 0.000 0.331 331 Y C 0.981 176.586 175.900 -0.492 0.000 1.211 331 Y CA 0.393 58.355 58.100 -0.231 0.000 1.346 331 Y CB 1.289 39.442 38.460 -0.512 0.000 1.271 331 Y HN 0.608 nan 8.280 nan 0.000 0.538 332 T N 3.064 117.394 114.554 -0.373 0.000 2.779 332 T HA 0.385 4.734 4.350 -0.001 0.000 0.280 332 T C -0.333 174.061 174.700 -0.509 0.000 0.987 332 T CA -0.459 61.414 62.100 -0.378 0.000 0.966 332 T CB 0.118 68.858 68.868 -0.213 0.000 0.933 332 T HN 0.444 nan 8.240 nan 0.000 0.442 333 F N 1.836 121.810 119.950 0.040 0.000 2.639 333 F HA 0.384 4.910 4.527 -0.001 0.000 0.302 333 F C 1.174 177.074 175.800 0.166 0.000 1.097 333 F CA -0.742 57.330 58.000 0.119 0.000 1.294 333 F CB 0.217 39.278 39.000 0.100 0.000 1.027 333 F HN 0.548 nan 8.300 nan 0.000 0.550 334 E N 0.382 120.662 120.200 0.135 0.000 2.344 334 E HA 0.217 4.566 4.350 -0.001 0.000 0.270 334 E C -0.774 175.806 176.600 -0.034 0.000 1.021 334 E CA 0.195 56.656 56.400 0.102 0.000 0.887 334 E CB 0.549 30.282 29.700 0.056 0.000 0.997 334 E HN 0.241 nan 8.360 nan 0.000 0.429 335 H N 0.894 119.955 119.070 -0.015 0.000 2.717 335 H HA 0.298 4.854 4.556 -0.001 0.000 0.366 335 H C -1.191 174.103 175.328 -0.057 0.000 1.132 335 H CA -0.783 55.248 56.048 -0.029 0.000 1.180 335 H CB 1.227 31.001 29.762 0.021 0.000 1.678 335 H HN 0.238 nan 8.280 nan 0.000 0.537 336 L N 3.521 124.767 121.223 0.038 0.000 2.287 336 L HA 0.284 4.624 4.340 -0.001 0.000 0.280 336 L C 0.661 177.581 176.870 0.082 0.000 1.055 336 L CA 0.369 55.222 54.840 0.022 0.000 0.863 336 L CB -0.682 41.361 42.059 -0.026 0.000 1.245 336 L HN 0.831 nan 8.230 nan 0.000 0.432 337 K N 1.917 122.378 120.400 0.101 0.000 1.692 337 K HA -0.313 4.007 4.320 -0.001 0.000 0.132 337 K C 0.576 177.243 176.600 0.112 0.000 1.028 337 K CA 2.238 58.579 56.287 0.089 0.000 0.304 337 K CB -0.909 31.631 32.500 0.066 0.000 0.686 337 K HN 0.731 nan 8.250 nan 0.000 0.815 338 D N 0.594 121.056 120.400 0.103 0.000 2.347 338 D HA 0.122 4.761 4.640 -0.001 0.000 0.213 338 D C 0.011 176.429 176.300 0.196 0.000 0.985 338 D CA 0.994 55.071 54.000 0.129 0.000 0.879 338 D CB 0.117 40.967 40.800 0.084 0.000 0.919 338 D HN 0.435 nan 8.370 nan 0.000 0.526 339 A N 0.933 123.842 122.820 0.148 0.000 2.290 339 A HA 0.409 4.729 4.320 -0.001 0.000 0.310 339 A C 0.288 177.821 177.584 -0.084 0.000 1.202 339 A CA -0.464 51.615 52.037 0.070 0.000 0.837 339 A CB 1.195 20.237 19.000 0.070 0.000 1.139 339 A HN -0.084 nan 8.150 nan 0.000 0.509 340 V N 1.591 121.312 119.914 -0.321 0.000 2.740 340 V HA 0.403 4.523 4.120 -0.001 0.000 0.303 340 V C 0.837 176.674 176.094 -0.428 0.000 1.054 340 V CA 0.852 62.728 62.300 -0.705 0.000 1.106 340 V CB 0.792 32.058 31.823 -0.929 0.000 0.957 340 V HN 1.149 nan 8.190 nan 0.000 0.486 341 A N 4.896 127.526 122.820 -0.316 0.000 2.413 341 A HA 0.905 5.225 4.320 -0.001 0.000 0.307 341 A C -0.538 177.072 177.584 0.043 0.000 1.087 341 A CA -0.719 51.280 52.037 -0.063 0.000 0.750 341 A CB 1.556 20.451 19.000 -0.175 0.000 1.296 341 A HN 0.926 nan 8.150 nan 0.000 0.423 342 E N 1.398 121.729 120.200 0.219 0.000 2.321 342 E HA 0.589 4.938 4.350 -0.001 0.000 0.278 342 E C -3.232 173.417 176.600 0.081 0.000 0.902 342 E CA -2.004 54.477 56.400 0.135 0.000 0.758 342 E CB 2.848 32.549 29.700 0.002 0.000 1.213 342 E HN 0.364 nan 8.360 nan 0.000 0.426 343 P HA 0.201 nan 4.420 nan 0.000 0.284 343 P C -0.863 176.219 177.300 -0.363 0.000 1.258 343 P CA -0.695 62.205 63.100 -0.333 0.000 0.824 343 P CB 1.826 33.219 31.700 -0.512 0.000 1.038 344 V N 4.006 123.631 119.914 -0.482 0.000 2.531 344 V HA 0.408 4.527 4.120 -0.001 0.000 0.301 344 V C -0.935 174.921 176.094 -0.397 0.000 1.034 344 V CA -0.992 60.989 62.300 -0.531 0.000 0.865 344 V CB 1.318 32.674 31.823 -0.779 0.000 0.995 344 V HN 0.250 nan 8.190 nan 0.000 0.424 345 I N 7.603 128.067 120.570 -0.177 0.000 2.354 345 I HA 0.455 4.625 4.170 -0.001 0.000 0.292 345 I C -0.270 175.842 176.117 -0.007 0.000 0.989 345 I CA -0.411 60.885 61.300 -0.006 0.000 1.188 345 I CB 1.005 39.012 38.000 0.012 0.000 1.342 345 I HN 0.553 nan 8.210 nan 0.000 0.457 350 H N 0.090 118.610 119.070 -0.916 0.000 2.507 350 H HA 0.353 4.909 4.556 -0.001 0.000 0.294 350 H C -0.581 174.123 175.328 -1.041 0.000 1.064 350 H CA -0.293 54.972 56.048 -1.306 0.000 1.138 350 H CB -0.509 27.794 29.762 -2.432 0.000 1.515 350 H HN -0.042 nan 8.280 nan 0.000 0.547 351 F N 1.341 121.092 119.950 -0.331 0.000 2.436 351 F HA 0.293 4.819 4.527 -0.001 0.000 0.340 351 F C 0.171 175.901 175.800 -0.117 0.000 1.113 351 F CA -1.219 56.676 58.000 -0.175 0.000 1.022 351 F CB 1.822 40.715 39.000 -0.178 0.000 1.128 351 F HN -0.165 nan 8.300 nan 0.000 0.466 352 V N 4.380 124.365 119.914 0.118 0.000 2.470 352 V HA 0.073 4.192 4.120 -0.001 0.000 0.276 352 V C 0.780 176.920 176.094 0.078 0.000 1.040 352 V CA -0.079 62.265 62.300 0.074 0.000 1.008 352 V CB 0.883 32.745 31.823 0.064 0.000 0.990 352 V HN 0.784 nan 8.190 nan 0.000 0.477 353 V N 1.996 121.956 119.914 0.077 0.000 3.661 353 V HA 0.790 4.909 4.120 -0.001 0.000 0.271 353 V C 0.787 176.873 176.094 -0.014 0.000 1.315 353 V CA 1.009 63.342 62.300 0.054 0.000 1.072 353 V CB -0.186 31.711 31.823 0.123 0.000 0.830 353 V HN 1.190 nan 8.190 nan 0.000 0.443 354 G N -1.097 107.712 108.800 0.015 0.000 2.347 354 G HA2 0.549 4.508 3.960 -0.001 0.000 0.224 354 G HA3 0.549 4.508 3.960 -0.001 0.000 0.224 354 G C -0.113 174.769 174.900 -0.029 0.000 1.318 354 G CA -0.043 45.051 45.100 -0.011 0.000 1.016 354 G HN 1.728 nan 8.290 nan 0.000 0.469 355 G N -1.857 106.713 108.800 -0.384 0.000 2.351 355 G HA2 0.723 4.683 3.960 -0.001 0.000 0.279 355 G HA3 0.723 4.683 3.960 -0.001 0.000 0.279 355 G C -1.203 172.860 174.900 -1.395 0.000 1.297 355 G CA 0.447 44.993 45.100 -0.923 0.000 0.886 355 G HN 2.272 nan 8.290 nan 0.000 0.493 356 F N -2.287 116.707 119.950 -1.593 0.000 2.693 356 F HA 0.791 5.318 4.527 -0.001 0.000 0.309 356 F C -1.619 173.912 175.800 -0.448 0.000 1.129 356 F CA -1.972 55.482 58.000 -0.909 0.000 0.948 356 F CB 0.832 39.578 39.000 -0.422 0.000 1.315 356 F HN 0.560 nan 8.300 nan 0.000 0.447 357 Y N 1.400 121.833 120.300 0.223 0.000 2.299 357 Y HA 0.556 5.105 4.550 -0.001 0.000 0.326 357 Y C 0.430 176.454 175.900 0.206 0.000 1.164 357 Y CA -0.405 57.816 58.100 0.202 0.000 1.234 357 Y CB 1.153 39.770 38.460 0.262 0.000 1.219 357 Y HN 0.420 nan 8.280 nan 0.000 0.497 358 R N 2.315 122.926 120.500 0.185 0.000 2.196 358 R HA 0.391 4.730 4.340 -0.001 0.000 0.340 358 R C -1.315 175.146 176.300 0.268 0.000 1.043 358 R CA -0.542 55.586 56.100 0.047 0.000 0.883 358 R CB 0.545 30.575 30.300 -0.451 0.000 1.078 358 R HN 0.339 nan 8.270 nan 0.000 0.462 359 V N 4.711 124.834 119.914 0.348 0.000 2.333 359 V HA 0.094 4.214 4.120 -0.001 0.000 0.274 359 V C 0.554 176.857 176.094 0.348 0.000 1.028 359 V CA -0.660 61.807 62.300 0.278 0.000 0.851 359 V CB 0.521 32.456 31.823 0.186 0.000 1.000 359 V HN 0.753 nan 8.190 nan 0.000 0.456 360 H N 3.249 122.395 119.070 0.125 0.000 3.034 360 H HA -0.020 4.535 4.556 -0.001 0.000 0.324 360 H C 1.319 176.717 175.328 0.116 0.000 1.015 360 H CA 0.527 56.655 56.048 0.134 0.000 1.429 360 H CB 1.102 30.904 29.762 0.066 0.000 1.429 360 H HN 0.832 nan 8.280 nan 0.000 0.585 361 T N -0.195 114.494 114.554 0.223 0.000 2.978 361 T HA -0.029 4.321 4.350 -0.001 0.000 0.262 361 T C 1.071 175.841 174.700 0.116 0.000 1.063 361 T CA -0.070 62.117 62.100 0.145 0.000 1.140 361 T CB 0.219 69.159 68.868 0.119 0.000 0.886 361 T HN 0.266 nan 8.240 nan 0.000 0.470 362 S N 1.548 117.318 115.700 0.117 0.000 2.593 362 S HA 0.508 4.978 4.470 -0.001 0.000 0.269 362 S C 0.148 174.810 174.600 0.103 0.000 1.334 362 S CA -0.610 57.635 58.200 0.076 0.000 1.015 362 S CB 0.471 63.696 63.200 0.043 0.000 0.912 362 S HN 0.330 nan 8.310 nan 0.000 0.541 363 R N 0.177 120.720 120.500 0.071 0.000 2.795 363 R HA 0.805 5.144 4.340 -0.001 0.000 0.275 363 R C 0.025 176.362 176.300 0.062 0.000 0.981 363 R CA -0.562 55.581 56.100 0.073 0.000 0.917 363 R CB 1.608 31.945 30.300 0.062 0.000 1.202 363 R HN 0.979 nan 8.270 nan 0.000 0.469 364 G N -0.618 108.223 108.800 0.069 0.000 2.326 364 G HA2 0.182 4.142 3.960 -0.001 0.000 0.413 364 G HA3 0.182 4.142 3.960 -0.001 0.000 0.413 364 G C -0.016 174.928 174.900 0.072 0.000 1.444 364 G CA -0.250 44.885 45.100 0.059 0.000 1.002 364 G HN 0.515 nan 8.290 nan 0.000 0.649 365 A N -0.697 122.162 122.820 0.066 0.000 2.015 365 A HA 0.183 4.502 4.320 -0.001 0.000 0.219 365 A C 1.488 179.128 177.584 0.094 0.000 1.163 365 A CA 2.318 54.404 52.037 0.082 0.000 0.646 365 A CB -0.085 18.956 19.000 0.067 0.000 0.806 365 A HN 0.520 nan 8.150 nan 0.000 0.448 366 D N -0.518 119.922 120.400 0.066 0.000 2.368 366 D HA 0.069 4.708 4.640 -0.001 0.000 0.218 366 D C 0.964 177.279 176.300 0.025 0.000 1.112 366 D CA -0.002 54.024 54.000 0.044 0.000 0.834 366 D CB 0.170 40.973 40.800 0.005 0.000 0.953 366 D HN 0.290 nan 8.370 nan 0.000 0.505 367 E N 1.100 121.332 120.200 0.052 0.000 2.338 367 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 367 E C 1.521 178.088 176.600 -0.054 0.000 1.007 367 E CA 0.429 56.862 56.400 0.054 0.000 0.849 367 E CB -0.128 29.608 29.700 0.060 0.000 0.774 367 E HN 0.448 nan 8.360 nan 0.000 0.506 368 N N 0.361 119.049 118.700 -0.020 0.000 2.512 368 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 368 N C 1.659 177.129 175.510 -0.067 0.000 1.073 368 N CA 0.569 53.593 53.050 -0.043 0.000 0.911 368 N CB -0.240 38.316 38.487 0.116 0.000 0.964 368 N HN 0.261 nan 8.380 nan 0.000 0.447 369 L N -0.878 120.254 121.223 -0.152 0.000 2.519 369 L HA 0.284 4.624 4.340 -0.001 0.000 0.194 369 L C -0.417 176.273 176.870 -0.300 0.000 1.072 369 L CA -0.128 54.395 54.840 -0.528 0.000 0.845 369 L CB -0.147 41.454 42.059 -0.764 0.000 1.138 369 L HN -0.114 nan 8.230 nan 0.000 0.487 370 N N 2.298 120.916 118.700 -0.136 0.000 2.412 370 N HA 0.100 4.840 4.740 -0.001 0.000 0.254 370 N C -0.108 175.430 175.510 0.046 0.000 1.232 370 N CA 0.669 53.699 53.050 -0.033 0.000 0.880 370 N CB 0.759 39.252 38.487 0.010 0.000 1.076 370 N HN 0.339 nan 8.380 nan 0.000 0.458 371 A N 3.692 126.525 122.820 0.021 0.000 2.440 371 A HA 0.259 4.578 4.320 -0.001 0.000 0.251 371 A C -0.814 176.732 177.584 -0.064 0.000 1.089 371 A CA -0.931 51.108 52.037 0.003 0.000 0.779 371 A CB 0.203 19.211 19.000 0.013 0.000 1.022 371 A HN 0.563 nan 8.150 nan 0.000 0.492 372 P HA 0.100 nan 4.420 nan 0.000 0.231 372 P C 0.954 178.274 177.300 0.033 0.000 1.168 372 P CA 1.076 64.014 63.100 -0.271 0.000 0.779 372 P CB -0.183 31.199 31.700 -0.530 0.000 0.844 376 F N -1.297 118.661 119.950 0.013 0.000 2.693 376 F HA 0.692 5.219 4.527 -0.001 0.000 0.309 376 F C -1.491 174.303 175.800 -0.010 0.000 1.129 376 F CA -1.030 56.984 58.000 0.023 0.000 0.948 376 F CB 1.627 40.642 39.000 0.024 0.000 1.315 376 F HN -0.007 nan 8.300 nan 0.000 0.447 377 E N 3.004 123.290 120.200 0.144 0.000 2.183 377 E HA 0.438 4.787 4.350 -0.001 0.000 0.271 377 E C -2.732 174.031 176.600 0.271 0.000 0.919 377 E CA -2.279 54.130 56.400 0.015 0.000 0.781 377 E CB 2.229 31.927 29.700 -0.002 0.000 1.140 377 E HN 0.371 nan 8.360 nan 0.000 0.402 378 P HA 0.154 nan 4.420 nan 0.000 0.278 378 P C -1.083 176.293 177.300 0.127 0.000 1.238 378 P CA -0.504 62.694 63.100 0.163 0.000 0.794 378 P CB 0.876 32.423 31.700 -0.254 0.000 0.955 379 L N 1.802 123.173 121.223 0.248 0.000 2.441 379 L HA 0.408 4.748 4.340 -0.001 0.000 0.270 379 L C -0.145 176.908 176.870 0.306 0.000 0.973 379 L CA -0.280 54.700 54.840 0.233 0.000 0.842 379 L CB 1.776 43.990 42.059 0.258 0.000 1.239 379 L HN 0.284 nan 8.230 nan 0.000 0.406 380 T N 4.204 118.875 114.554 0.194 0.000 2.918 380 T HA 0.334 4.683 4.350 -0.001 0.000 0.302 380 T C 0.071 174.975 174.700 0.340 0.000 1.045 380 T CA -0.063 62.145 62.100 0.181 0.000 1.114 380 T CB 0.010 68.931 68.868 0.089 0.000 0.965 380 T HN 0.275 nan 8.240 nan 0.000 0.540 381 F N 3.003 123.032 119.950 0.132 0.000 2.529 381 F HA 0.202 4.728 4.527 -0.001 0.000 0.365 381 F C 1.698 177.497 175.800 -0.002 0.000 1.102 381 F CA -0.724 57.294 58.000 0.030 0.000 1.271 381 F CB 0.456 39.411 39.000 -0.077 0.000 1.120 381 F HN 0.673 nan 8.300 nan 0.000 0.579 382 E N 0.850 121.103 120.200 0.087 0.000 2.415 382 E HA 0.053 4.403 4.350 -0.001 0.000 0.197 382 E C 0.162 176.730 176.600 -0.052 0.000 1.007 382 E CA 0.500 56.927 56.400 0.046 0.000 0.890 382 E CB 0.311 30.025 29.700 0.023 0.000 0.891 382 E HN 0.442 nan 8.360 nan 0.000 0.496 383 T N 2.931 117.272 114.554 -0.356 0.000 2.829 383 T HA 0.426 4.775 4.350 -0.001 0.000 0.280 383 T C -2.567 171.906 174.700 -0.379 0.000 0.999 383 T CA -1.579 60.280 62.100 -0.400 0.000 0.983 383 T CB 2.185 70.640 68.868 -0.688 0.000 0.968 383 T HN -0.160 nan 8.240 nan 0.000 0.446 384 P HA 0.267 nan 4.420 nan 0.000 0.272 384 P C 0.033 177.311 177.300 -0.037 0.000 1.230 384 P CA -0.495 62.490 63.100 -0.190 0.000 0.788 384 P CB 0.454 32.107 31.700 -0.079 0.000 0.949 385 C N -0.266 119.054 119.300 0.034 0.000 2.791 385 C HA 0.050 4.509 4.460 -0.001 0.000 0.270 385 C C 1.639 176.766 174.990 0.229 0.000 1.257 385 C CA 0.631 59.749 59.018 0.167 0.000 1.699 385 C CB -1.399 26.441 27.740 0.166 0.000 1.904 385 C HN 0.638 nan 8.230 nan 0.000 0.603 386 S N -0.415 115.384 115.700 0.166 0.000 2.602 386 S HA 0.072 4.541 4.470 -0.001 0.000 0.240 386 S C 0.513 175.192 174.600 0.132 0.000 0.992 386 S CA 0.021 58.345 58.200 0.206 0.000 0.971 386 S CB -0.632 62.657 63.200 0.148 0.000 0.855 386 S HN 0.578 nan 8.310 nan 0.000 0.481 387 T N 0.531 115.144 114.554 0.098 0.000 3.532 387 T HA 0.420 4.769 4.350 -0.001 0.000 0.241 387 T C -2.724 171.968 174.700 -0.013 0.000 1.238 387 T CA -1.567 60.553 62.100 0.032 0.000 1.405 387 T CB 0.321 69.217 68.868 0.046 0.000 0.971 387 T HN 0.136 nan 8.240 nan 0.000 0.640 388 P HA 0.301 nan 4.420 nan 0.000 0.269 388 P C -0.815 176.419 177.300 -0.110 0.000 1.215 388 P CA 0.056 63.046 63.100 -0.184 0.000 0.780 388 P CB 0.756 32.093 31.700 -0.606 0.000 0.898 389 D N 1.298 121.663 120.400 -0.059 0.000 2.462 389 D HA 0.142 4.781 4.640 -0.001 0.000 0.249 389 D C 0.621 176.903 176.300 -0.030 0.000 1.117 389 D CA -0.552 53.428 54.000 -0.033 0.000 0.900 389 D CB -0.244 40.552 40.800 -0.006 0.000 1.039 389 D HN 0.153 nan 8.370 nan 0.000 0.516 390 C N 2.528 121.802 119.300 -0.043 0.000 2.419 390 C HA 0.042 4.502 4.460 -0.001 0.000 0.281 390 C C 2.275 177.262 174.990 -0.006 0.000 1.336 390 C CA 1.023 60.023 59.018 -0.029 0.000 1.770 390 C CB -0.968 26.752 27.740 -0.033 0.000 1.929 390 C HN 0.750 nan 8.230 nan 0.000 0.509 391 A N -0.003 122.814 122.820 -0.004 0.000 2.275 391 A HA 0.467 4.786 4.320 -0.001 0.000 0.212 391 A C 1.300 178.888 177.584 0.007 0.000 1.201 391 A CA 0.767 52.806 52.037 0.003 0.000 0.843 391 A CB -0.373 18.629 19.000 0.003 0.000 0.873 391 A HN 0.518 nan 8.150 nan 0.000 0.492 392 G N -0.875 107.929 108.800 0.007 0.000 2.535 392 G HA2 0.480 4.440 3.960 -0.001 0.000 0.282 392 G HA3 0.480 4.440 3.960 -0.001 0.000 0.282 392 G C 0.373 175.283 174.900 0.017 0.000 1.350 392 G CA -0.015 45.093 45.100 0.012 0.000 1.039 392 G HN 0.725 nan 8.290 nan 0.000 0.509 393 A N 0.068 122.900 122.820 0.020 0.000 2.488 393 A HA 0.462 4.781 4.320 -0.001 0.000 0.249 393 A C -0.921 176.679 177.584 0.027 0.000 1.083 393 A CA -0.685 51.366 52.037 0.023 0.000 0.768 393 A CB 0.391 19.406 19.000 0.025 0.000 1.017 393 A HN 0.360 nan 8.150 nan 0.000 0.496 394 P HA -0.120 nan 4.420 nan 0.000 0.218 394 P C 0.483 177.802 177.300 0.031 0.000 1.148 394 P CA 1.547 64.668 63.100 0.035 0.000 0.822 394 P CB 0.239 31.961 31.700 0.036 0.000 0.784 395 D N -1.382 119.034 120.400 0.026 0.000 2.388 395 D HA 0.251 4.891 4.640 -0.001 0.000 0.221 395 D C 0.194 176.511 176.300 0.028 0.000 1.133 395 D CA -0.396 53.614 54.000 0.018 0.000 0.831 395 D CB -0.501 40.312 40.800 0.023 0.000 0.962 395 D HN -0.036 nan 8.370 nan 0.000 0.502 396 A N 0.033 122.873 122.820 0.034 0.000 2.507 396 A HA 0.416 4.735 4.320 -0.001 0.000 0.235 396 A C 1.800 179.416 177.584 0.054 0.000 1.070 396 A CA 0.468 52.532 52.037 0.044 0.000 0.768 396 A CB 0.298 19.321 19.000 0.038 0.000 1.011 396 A HN 0.284 nan 8.150 nan 0.000 0.502 397 A N 2.520 125.385 122.820 0.074 0.000 1.892 397 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 397 A C -0.170 177.500 177.584 0.144 0.000 1.188 397 A CA 2.141 54.250 52.037 0.120 0.000 0.631 397 A CB -1.714 17.337 19.000 0.085 0.000 0.822 397 A HN 0.644 nan 8.150 nan 0.000 0.447 398 P HA -0.077 nan 4.420 nan 0.000 0.222 398 P C 0.752 178.122 177.300 0.117 0.000 1.147 398 P CA 1.076 64.231 63.100 0.090 0.000 0.790 398 P CB -0.115 31.616 31.700 0.050 0.000 0.780 399 N N -0.635 118.116 118.700 0.084 0.000 2.290 399 N HA -0.053 4.687 4.740 -0.001 0.000 0.179 399 N C 1.825 177.356 175.510 0.035 0.000 1.016 399 N CA 0.642 53.748 53.050 0.093 0.000 0.871 399 N CB -0.591 37.933 38.487 0.062 0.000 0.987 399 N HN 0.009 nan 8.380 nan 0.000 0.431 400 R N 0.544 120.998 120.500 -0.076 0.000 2.083 400 R HA -0.008 4.332 4.340 -0.001 0.000 0.237 400 R C 1.713 177.602 176.300 -0.686 0.000 1.137 400 R CA 1.423 57.302 56.100 -0.367 0.000 0.951 400 R CB -0.728 29.326 30.300 -0.411 0.000 0.851 400 R HN 0.094 nan 8.270 nan 0.000 0.434 401 F N -0.837 118.863 119.950 -0.417 0.000 2.259 401 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 401 F C 1.954 177.690 175.800 -0.107 0.000 1.088 401 F CA 1.170 58.945 58.000 -0.375 0.000 1.358 401 F CB -0.599 38.217 39.000 -0.307 0.000 1.040 401 F HN 0.080 nan 8.300 nan 0.000 0.505 402 Y N 0.824 121.127 120.300 0.005 0.000 2.128 402 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 402 Y C 2.364 178.289 175.900 0.042 0.000 1.154 402 Y CA 1.270 59.396 58.100 0.043 0.000 1.149 402 Y CB -0.806 37.688 38.460 0.056 0.000 0.976 402 Y HN -0.019 nan 8.280 nan 0.000 0.505 403 A N -0.354 122.417 122.820 -0.081 0.000 1.902 403 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 403 A C 2.037 179.607 177.584 -0.023 0.000 1.181 403 A CA 1.770 53.748 52.037 -0.098 0.000 0.623 403 A CB -1.402 17.585 19.000 -0.022 0.000 0.818 403 A HN 0.604 nan 8.150 nan 0.000 0.443 404 Y N 0.038 120.197 120.300 -0.235 0.000 2.165 404 Y HA -0.136 4.413 4.550 -0.001 0.000 0.286 404 Y C 2.828 178.622 175.900 -0.176 0.000 1.155 404 Y CA 0.555 58.504 58.100 -0.252 0.000 1.164 404 Y CB -1.491 36.729 38.460 -0.399 0.000 0.978 404 Y HN 0.320 nan 8.280 nan 0.000 0.513 405 G N -0.872 107.935 108.800 0.011 0.000 2.422 405 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 405 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 405 G C 1.895 176.714 174.900 -0.135 0.000 1.140 405 G CA 1.053 46.128 45.100 -0.042 0.000 0.775 405 G HN 0.295 nan 8.290 nan 0.000 0.545 406 V N 0.592 120.376 119.914 -0.216 0.000 2.307 406 V HA -0.157 3.963 4.120 -0.001 0.000 0.245 406 V C 3.005 179.074 176.094 -0.042 0.000 1.045 406 V CA 1.535 63.756 62.300 -0.132 0.000 1.024 406 V CB -0.337 31.385 31.823 -0.169 0.000 0.651 406 V HN 0.248 nan 8.190 nan 0.000 0.449 407 V N 0.331 120.210 119.914 -0.059 0.000 2.427 407 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 407 V C 2.675 178.745 176.094 -0.040 0.000 1.051 407 V CA 1.761 64.037 62.300 -0.040 0.000 1.048 407 V CB -1.138 30.656 31.823 -0.049 0.000 0.666 407 V HN 0.543 nan 8.190 nan 0.000 0.456 408 A N 0.128 122.907 122.820 -0.069 0.000 1.933 408 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 408 A C 2.397 179.961 177.584 -0.034 0.000 1.175 408 A CA 1.733 53.722 52.037 -0.080 0.000 0.628 408 A CB -0.460 18.490 19.000 -0.084 0.000 0.814 408 A HN 0.502 nan 8.150 nan 0.000 0.444 409 R N -0.606 119.879 120.500 -0.026 0.000 2.115 409 R HA 0.036 4.376 4.340 -0.001 0.000 0.230 409 R C 1.976 178.439 176.300 0.272 0.000 1.111 409 R CA 1.108 57.229 56.100 0.036 0.000 0.976 409 R CB -0.437 29.667 30.300 -0.328 0.000 0.870 409 R HN 0.515 nan 8.270 nan 0.000 0.445 410 L N 0.036 121.410 121.223 0.253 0.000 2.046 410 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 410 L C 2.670 179.692 176.870 0.253 0.000 1.077 410 L CA 1.347 56.326 54.840 0.232 0.000 0.747 410 L CB -0.614 41.487 42.059 0.070 0.000 0.896 410 L HN 0.227 nan 8.230 nan 0.000 0.432 411 A N -0.075 122.835 122.820 0.150 0.000 1.933 411 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 411 A C 2.229 179.820 177.584 0.012 0.000 1.175 411 A CA 1.506 53.525 52.037 -0.031 0.000 0.628 411 A CB -0.653 18.204 19.000 -0.237 0.000 0.814 411 A HN 0.316 nan 8.150 nan 0.000 0.444 412 L N -0.744 120.516 121.223 0.062 0.000 2.012 412 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 412 L C 2.286 179.270 176.870 0.189 0.000 1.073 412 L CA 2.022 56.921 54.840 0.098 0.000 0.748 412 L CB -0.490 41.629 42.059 0.100 0.000 0.891 412 L HN 0.382 nan 8.230 nan 0.000 0.431 413 L N -0.284 121.103 121.223 0.273 0.000 2.046 413 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 413 L C 2.504 179.367 176.870 -0.013 0.000 1.077 413 L CA 2.105 57.032 54.840 0.145 0.000 0.747 413 L CB -1.152 40.880 42.059 -0.045 0.000 0.896 413 L HN 0.284 nan 8.230 nan 0.000 0.432 414 A N -0.411 122.418 122.820 0.015 0.000 1.883 414 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 414 A C 2.465 180.015 177.584 -0.056 0.000 1.186 414 A CA 1.986 54.001 52.037 -0.036 0.000 0.624 414 A CB -1.250 17.776 19.000 0.042 0.000 0.822 414 A HN 0.590 nan 8.150 nan 0.000 0.444 415 A N -1.065 121.744 122.820 -0.019 0.000 1.933 415 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 415 A C 2.297 179.902 177.584 0.034 0.000 1.175 415 A CA 2.313 54.365 52.037 0.025 0.000 0.628 415 A CB -1.246 17.776 19.000 0.038 0.000 0.814 415 A HN 0.448 nan 8.150 nan 0.000 0.444 416 T N 0.380 114.953 114.554 0.032 0.000 2.708 416 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 416 T C 1.811 176.509 174.700 -0.004 0.000 1.037 416 T CA 1.557 63.686 62.100 0.049 0.000 1.146 416 T CB -0.414 68.531 68.868 0.127 0.000 0.865 416 T HN 0.436 nan 8.240 nan 0.000 0.435 417 I N 0.912 121.398 120.570 -0.141 0.000 2.142 417 I HA -0.180 3.989 4.170 -0.001 0.000 0.240 417 I C 2.796 178.886 176.117 -0.045 0.000 1.078 417 I CA 1.460 62.627 61.300 -0.221 0.000 1.343 417 I CB -0.420 37.332 38.000 -0.414 0.000 1.046 417 I HN 0.339 nan 8.210 nan 0.000 0.405 418 E N 1.104 121.293 120.200 -0.018 0.000 2.049 418 E HA -0.305 4.045 4.350 -0.001 0.000 0.198 418 E C 2.261 178.919 176.600 0.098 0.000 1.007 418 E CA 1.763 58.189 56.400 0.043 0.000 0.809 418 E CB -0.114 29.617 29.700 0.052 0.000 0.749 418 E HN 0.307 nan 8.360 nan 0.000 0.450 419 L N 1.221 122.512 121.223 0.113 0.000 2.093 419 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 419 L C 2.369 179.318 176.870 0.131 0.000 1.085 419 L CA 1.680 56.609 54.840 0.148 0.000 0.755 419 L CB -0.339 41.788 42.059 0.113 0.000 0.904 419 L HN 0.178 nan 8.230 nan 0.000 0.435 420 Q N -0.553 119.314 119.800 0.112 0.000 2.135 420 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 420 Q C 1.784 177.853 176.000 0.116 0.000 0.981 420 Q CA 1.895 57.772 55.803 0.123 0.000 0.856 420 Q CB -0.124 28.709 28.738 0.159 0.000 0.902 420 Q HN 0.659 nan 8.270 nan 0.000 0.425 421 E N -0.229 120.035 120.200 0.106 0.000 2.478 421 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 421 E C 1.658 178.319 176.600 0.102 0.000 1.045 421 E CA 0.945 57.401 56.400 0.095 0.000 0.868 421 E CB 0.226 29.974 29.700 0.080 0.000 0.885 421 E HN 0.377 nan 8.360 nan 0.000 0.505 422 T N -1.798 112.834 114.554 0.130 0.000 3.088 422 T HA -0.021 4.329 4.350 -0.001 0.000 0.259 422 T C 0.132 174.913 174.700 0.135 0.000 1.122 422 T CA 0.061 62.251 62.100 0.150 0.000 1.095 422 T CB 0.110 69.113 68.868 0.225 0.000 0.930 422 T HN -0.068 nan 8.240 nan 0.000 0.508 423 D N 0.000 120.471 120.400 0.118 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 423 D CA 0.000 54.047 54.000 0.078 0.000 0.868 423 D CB 0.000 40.808 40.800 0.014 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683