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 2amo_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHAAILWNEA KAFIAECYAE LGKAEEVADR LDSIKSEIDL TGSYVHTKEE DATA SEQUENCE LEHGAKMAWR NSNRCIGRLF WNSLNVIDRR DVRTKEDVRD ALFHHIETAT DATA SEQUENCE NNGKIRPSIT IFPPEEKGEK QVEIWNHQLI RYAGYEAAGE AIGDPASCSL DATA SEQUENCE TAACEQLGWR GERTDFDLLP LIFRMKGDEQ PVWYELPRSL VIEVPITHPD DATA SEQUENCE IEAFSDLELK WYGVPIISDM KLEVGGIHYN AAPFNGWYMG TEIGARNLAD DATA SEQUENCE EKRYDKLKKV ASVIGISTNY NTDLWKDQAL VELNKAVLYS YKKQGVSIVD DATA SEQUENCE HHTAASQFKR FEEQEEEAGR KLTGDWTWLI PPISPAATHI FHRSYDNSIV DATA SEQUENCE KPNYFYQDKP YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.360 174.600 -0.400 0.000 1.055 -2 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 -2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 -1 H N -0.390 118.698 119.070 0.030 0.000 3.429 -1 H HA 0.433 4.997 4.556 0.013 0.000 0.230 -1 H C 1.889 177.256 175.328 0.066 0.000 0.948 -1 H CA 0.763 56.834 56.048 0.039 0.000 1.035 -1 H CB 0.127 29.901 29.762 0.020 0.000 1.350 -1 H HN 0.744 nan 8.280 nan 0.000 0.600 0 A N 1.147 124.071 122.820 0.173 0.000 2.014 0 A HA 0.153 4.480 4.320 0.013 0.000 0.218 0 A C 2.316 179.994 177.584 0.156 0.000 1.163 0 A CA 1.558 53.678 52.037 0.139 0.000 0.652 0 A CB -0.350 18.701 19.000 0.084 0.000 0.808 0 A HN 0.328 nan 8.150 nan 0.000 0.449 1 A N 0.137 123.037 122.820 0.132 0.000 1.874 1 A HA 0.090 4.418 4.320 0.013 0.000 0.214 1 A C 1.951 179.630 177.584 0.159 0.000 1.189 1 A CA 1.204 53.330 52.037 0.148 0.000 0.615 1 A CB -0.421 18.632 19.000 0.088 0.000 0.830 1 A HN 0.336 nan 8.150 nan 0.000 0.443 2 I N -0.079 120.567 120.570 0.127 0.000 2.151 2 I HA -0.235 3.942 4.170 0.013 0.000 0.243 2 I C 2.481 178.689 176.117 0.152 0.000 1.080 2 I CA 1.443 62.817 61.300 0.122 0.000 1.339 2 I CB -1.368 36.714 38.000 0.136 0.000 1.039 2 I HN 0.373 nan 8.210 nan 0.000 0.409 3 L N 0.985 122.329 121.223 0.201 0.000 1.955 3 L HA -0.240 4.107 4.340 0.013 0.000 0.213 3 L C 2.545 179.549 176.870 0.223 0.000 1.072 3 L CA 1.995 56.973 54.840 0.230 0.000 0.755 3 L CB -1.236 40.977 42.059 0.257 0.000 0.888 3 L HN 0.453 nan 8.230 nan 0.000 0.432 4 W N 0.361 121.684 121.300 0.039 0.000 2.331 4 W HA -0.299 4.368 4.660 0.012 0.000 0.291 4 W C 2.044 178.562 176.519 -0.003 0.000 1.214 4 W CA 1.585 58.920 57.345 -0.017 0.000 1.228 4 W CB -0.211 29.236 29.460 -0.022 0.000 1.135 4 W HN 0.382 nan 8.180 nan 0.000 0.537 5 N N 0.714 119.354 118.700 -0.099 0.000 2.062 5 N HA -0.193 4.554 4.740 0.013 0.000 0.191 5 N C 1.584 176.988 175.510 -0.178 0.000 1.042 5 N CA 1.828 54.756 53.050 -0.203 0.000 0.845 5 N CB -1.007 37.452 38.487 -0.046 0.000 1.024 5 N HN 0.161 nan 8.380 nan 0.000 0.424 6 E N 1.206 121.383 120.200 -0.039 0.000 2.070 6 E HA -0.165 4.193 4.350 0.013 0.000 0.197 6 E C 1.908 178.533 176.600 0.043 0.000 1.004 6 E CA 1.109 57.524 56.400 0.026 0.000 0.805 6 E CB -0.442 29.309 29.700 0.085 0.000 0.744 6 E HN 0.342 nan 8.360 nan 0.000 0.451 7 A N 1.610 124.431 122.820 0.003 0.000 1.917 7 A HA -0.273 4.055 4.320 0.013 0.000 0.219 7 A C 2.459 179.953 177.584 -0.151 0.000 1.182 7 A CA 3.359 55.385 52.037 -0.019 0.000 0.633 7 A CB -0.861 17.987 19.000 -0.254 0.000 0.819 7 A HN 0.346 nan 8.150 nan 0.000 0.448 8 K N -0.688 119.447 120.400 -0.441 0.000 2.057 8 K HA 0.211 4.538 4.320 0.013 0.000 0.206 8 K C 2.396 178.867 176.600 -0.214 0.000 1.050 8 K CA 1.944 57.950 56.287 -0.468 0.000 0.935 8 K CB -1.354 30.715 32.500 -0.718 0.000 0.715 8 K HN 0.920 nan 8.250 nan 0.000 0.439 9 A N 0.060 122.802 122.820 -0.130 0.000 1.873 9 A HA 0.121 4.448 4.320 0.013 0.000 0.215 9 A C 2.211 179.822 177.584 0.046 0.000 1.186 9 A CA 1.645 53.660 52.037 -0.037 0.000 0.616 9 A CB -0.538 18.457 19.000 -0.007 0.000 0.823 9 A HN 0.657 nan 8.150 nan 0.000 0.442 10 F N 1.072 121.027 119.950 0.009 0.000 2.075 10 F HA -0.163 4.371 4.527 0.011 0.000 0.297 10 F C 1.954 177.835 175.800 0.136 0.000 1.113 10 F CA 1.532 59.584 58.000 0.087 0.000 1.218 10 F CB -0.236 38.857 39.000 0.156 0.000 0.984 10 F HN 0.138 nan 8.300 nan 0.000 0.472 11 I N 0.951 121.429 120.570 -0.153 0.000 2.335 11 I HA -0.293 3.884 4.170 0.013 0.000 0.251 11 I C 2.669 178.700 176.117 -0.143 0.000 1.129 11 I CA 1.434 62.626 61.300 -0.179 0.000 1.402 11 I CB -2.126 35.817 38.000 -0.095 0.000 1.069 11 I HN 0.320 nan 8.210 nan 0.000 0.424 12 A N 0.712 123.451 122.820 -0.135 0.000 1.855 12 A HA -0.196 4.132 4.320 0.013 0.000 0.215 12 A C 2.277 179.828 177.584 -0.055 0.000 1.191 12 A CA 1.527 53.509 52.037 -0.091 0.000 0.613 12 A CB -0.618 18.330 19.000 -0.087 0.000 0.829 12 A HN 0.403 nan 8.150 nan 0.000 0.442 13 E N -1.019 119.136 120.200 -0.075 0.000 2.072 13 E HA -0.171 4.186 4.350 0.013 0.000 0.191 13 E C 2.079 178.643 176.600 -0.060 0.000 0.985 13 E CA 1.144 57.516 56.400 -0.048 0.000 0.801 13 E CB -0.395 29.295 29.700 -0.016 0.000 0.750 13 E HN 0.683 nan 8.360 nan 0.000 0.452 14 C N 0.101 119.282 119.300 -0.199 0.000 2.436 14 C HA -0.176 4.291 4.460 0.013 0.000 0.277 14 C C 2.391 177.307 174.990 -0.123 0.000 1.241 14 C CA 0.790 59.689 59.018 -0.198 0.000 1.721 14 C CB -0.962 26.404 27.740 -0.625 0.000 2.043 14 C HN 0.445 nan 8.230 nan 0.000 0.472 15 Y N 1.615 121.799 120.300 -0.194 0.000 2.293 15 Y HA 0.018 4.576 4.550 0.014 0.000 0.291 15 Y C 2.703 178.545 175.900 -0.096 0.000 1.137 15 Y CA 1.427 59.451 58.100 -0.125 0.000 1.202 15 Y CB -1.001 37.403 38.460 -0.094 0.000 0.990 15 Y HN 0.417 nan 8.280 nan 0.000 0.537 16 A N 0.109 122.961 122.820 0.053 0.000 1.908 16 A HA -0.227 4.100 4.320 0.013 0.000 0.218 16 A C 2.089 179.669 177.584 -0.008 0.000 1.181 16 A CA 1.982 54.029 52.037 0.018 0.000 0.627 16 A CB -0.564 18.441 19.000 0.007 0.000 0.818 16 A HN 0.515 nan 8.150 nan 0.000 0.445 17 E N -0.395 119.791 120.200 -0.023 0.000 2.107 17 E HA -0.029 4.329 4.350 0.013 0.000 0.191 17 E C 1.713 178.249 176.600 -0.106 0.000 0.982 17 E CA 0.796 57.185 56.400 -0.018 0.000 0.809 17 E CB -0.181 29.570 29.700 0.086 0.000 0.756 17 E HN 0.615 nan 8.360 nan 0.000 0.459 18 L N -0.370 120.725 121.223 -0.213 0.000 2.478 18 L HA 0.093 4.441 4.340 0.013 0.000 0.223 18 L C 1.135 177.926 176.870 -0.132 0.000 1.140 18 L CA 0.403 55.095 54.840 -0.247 0.000 0.842 18 L CB -0.125 41.703 42.059 -0.385 0.000 0.953 18 L HN 0.261 nan 8.230 nan 0.000 0.452 19 G N 1.258 110.014 108.800 -0.072 0.000 2.248 19 G HA2 -0.273 3.694 3.960 0.013 0.000 0.263 19 G HA3 -0.273 3.694 3.960 0.013 0.000 0.263 19 G C 0.191 175.089 174.900 -0.004 0.000 1.082 19 G CA -0.057 45.026 45.100 -0.028 0.000 0.863 19 G HN 0.438 nan 8.290 nan 0.000 0.495 20 K N -0.526 119.894 120.400 0.032 0.000 3.309 20 K HA 0.552 4.880 4.320 0.013 0.000 0.187 20 K C 1.541 178.259 176.600 0.196 0.000 1.085 20 K CA 0.112 56.471 56.287 0.119 0.000 0.867 20 K CB 0.681 33.268 32.500 0.145 0.000 0.846 20 K HN 0.377 nan 8.250 nan 0.000 0.522 21 A N 0.927 123.805 122.820 0.097 0.000 2.015 21 A HA -0.156 4.172 4.320 0.013 0.000 0.219 21 A C 1.602 179.204 177.584 0.029 0.000 1.163 21 A CA 1.323 53.397 52.037 0.062 0.000 0.646 21 A CB -0.078 18.940 19.000 0.029 0.000 0.806 21 A HN 0.399 nan 8.150 nan 0.000 0.448 22 E N 0.805 121.027 120.200 0.036 0.000 2.152 22 E HA -0.124 4.233 4.350 0.013 0.000 0.192 22 E C 1.490 178.093 176.600 0.006 0.000 0.983 22 E CA 1.263 57.673 56.400 0.017 0.000 0.818 22 E CB -0.372 29.341 29.700 0.022 0.000 0.758 22 E HN 0.763 nan 8.360 nan 0.000 0.467 23 E N 0.881 121.102 120.200 0.036 0.000 2.478 23 E HA -0.059 4.299 4.350 0.013 0.000 0.198 23 E C 1.648 178.151 176.600 -0.162 0.000 1.046 23 E CA 0.472 56.879 56.400 0.012 0.000 0.870 23 E CB 0.047 29.840 29.700 0.155 0.000 0.818 23 E HN 0.095 nan 8.360 nan 0.000 0.527 24 V N 1.569 121.355 119.914 -0.215 0.000 2.490 24 V HA -0.298 3.829 4.120 0.013 0.000 0.250 24 V C 2.331 178.309 176.094 -0.193 0.000 1.061 24 V CA 1.782 63.882 62.300 -0.334 0.000 1.064 24 V CB -0.722 30.973 31.823 -0.215 0.000 0.670 24 V HN 0.332 nan 8.190 nan 0.000 0.461 25 A N 0.590 123.348 122.820 -0.103 0.000 1.829 25 A HA -0.262 4.066 4.320 0.013 0.000 0.216 25 A C 2.069 179.629 177.584 -0.039 0.000 1.207 25 A CA 2.058 54.064 52.037 -0.052 0.000 0.622 25 A CB -0.904 18.079 19.000 -0.028 0.000 0.846 25 A HN 0.538 nan 8.150 nan 0.000 0.447 26 D N -0.873 119.507 120.400 -0.032 0.000 2.123 26 D HA -0.185 4.463 4.640 0.013 0.000 0.196 26 D C 2.084 178.374 176.300 -0.016 0.000 0.992 26 D CA 1.744 55.735 54.000 -0.014 0.000 0.833 26 D CB -0.312 40.487 40.800 -0.001 0.000 0.954 26 D HN 0.328 nan 8.370 nan 0.000 0.455 27 R N 1.178 121.645 120.500 -0.055 0.000 2.091 27 R HA -0.065 4.283 4.340 0.013 0.000 0.238 27 R C 2.380 178.667 176.300 -0.021 0.000 1.136 27 R CA 0.907 56.976 56.100 -0.051 0.000 0.959 27 R CB -0.816 29.377 30.300 -0.180 0.000 0.856 27 R HN 0.191 nan 8.270 nan 0.000 0.437 28 L N 0.162 121.366 121.223 -0.031 0.000 2.201 28 L HA -0.128 4.219 4.340 0.013 0.000 0.212 28 L C 1.516 178.476 176.870 0.149 0.000 1.105 28 L CA 1.116 56.006 54.840 0.084 0.000 0.775 28 L CB -0.392 41.706 42.059 0.066 0.000 0.913 28 L HN 0.222 nan 8.230 nan 0.000 0.440 29 D N -0.586 119.848 120.400 0.057 0.000 2.103 29 D HA -0.119 4.529 4.640 0.013 0.000 0.199 29 D C 2.393 178.686 176.300 -0.012 0.000 0.978 29 D CA 1.229 55.237 54.000 0.014 0.000 0.829 29 D CB 0.005 40.806 40.800 0.002 0.000 0.981 29 D HN 0.085 nan 8.370 nan 0.000 0.464 30 S N 0.320 116.026 115.700 0.010 0.000 2.382 30 S HA -0.081 4.396 4.470 0.013 0.000 0.228 30 S C 2.171 176.782 174.600 0.019 0.000 1.027 30 S CA 0.525 58.735 58.200 0.017 0.000 0.991 30 S CB -0.135 63.089 63.200 0.040 0.000 0.823 30 S HN 0.265 nan 8.310 nan 0.000 0.469 31 I N 1.174 121.763 120.570 0.031 0.000 2.394 31 I HA -0.160 4.018 4.170 0.013 0.000 0.251 31 I C 2.417 178.504 176.117 -0.050 0.000 1.136 31 I CA 0.979 62.286 61.300 0.011 0.000 1.425 31 I CB -0.175 37.789 38.000 -0.060 0.000 1.079 31 I HN 0.183 nan 8.210 nan 0.000 0.425 32 K N 1.230 121.541 120.400 -0.149 0.000 2.002 32 K HA -0.137 4.191 4.320 0.013 0.000 0.209 32 K C 2.145 178.582 176.600 -0.272 0.000 1.048 32 K CA 2.016 58.024 56.287 -0.465 0.000 0.930 32 K CB -0.353 31.815 32.500 -0.553 0.000 0.714 32 K HN 0.077 nan 8.250 nan 0.000 0.438 33 S N 0.666 116.273 115.700 -0.154 0.000 2.351 33 S HA -0.206 4.271 4.470 0.013 0.000 0.220 33 S C 1.867 176.431 174.600 -0.061 0.000 1.035 33 S CA 1.656 59.798 58.200 -0.096 0.000 1.031 33 S CB -0.488 62.681 63.200 -0.053 0.000 0.928 33 S HN 0.492 nan 8.310 nan 0.000 0.433 34 E N 0.569 120.756 120.200 -0.022 0.000 2.097 34 E HA -0.173 4.185 4.350 0.013 0.000 0.196 34 E C 1.925 178.543 176.600 0.029 0.000 1.000 34 E CA 1.187 57.602 56.400 0.026 0.000 0.804 34 E CB -0.195 29.555 29.700 0.083 0.000 0.740 34 E HN 0.502 nan 8.360 nan 0.000 0.454 35 I N 1.060 121.633 120.570 0.004 0.000 2.315 35 I HA -0.235 3.942 4.170 0.013 0.000 0.248 35 I C 1.673 177.778 176.117 -0.020 0.000 1.117 35 I CA 0.964 62.275 61.300 0.020 0.000 1.404 35 I CB -0.197 37.806 38.000 0.006 0.000 1.071 35 I HN 0.087 nan 8.210 nan 0.000 0.419 36 D N 0.534 120.890 120.400 -0.074 0.000 2.213 36 D HA -0.054 4.594 4.640 0.013 0.000 0.205 36 D C 2.157 178.434 176.300 -0.038 0.000 0.961 36 D CA 0.759 54.717 54.000 -0.070 0.000 0.853 36 D CB 0.086 40.819 40.800 -0.113 0.000 0.967 36 D HN 0.285 nan 8.370 nan 0.000 0.496 37 L N 0.734 121.939 121.223 -0.029 0.000 2.007 37 L HA -0.118 4.229 4.340 0.013 0.000 0.205 37 L C 2.339 179.209 176.870 0.001 0.000 1.073 37 L CA 1.787 56.619 54.840 -0.014 0.000 0.744 37 L CB -0.253 41.800 42.059 -0.009 0.000 0.898 37 L HN 0.105 nan 8.230 nan 0.000 0.435 38 T N -4.569 109.992 114.554 0.013 0.000 3.040 38 T HA 0.224 4.582 4.350 0.013 0.000 0.252 38 T C 1.276 175.991 174.700 0.024 0.000 1.064 38 T CA 0.513 62.625 62.100 0.020 0.000 1.110 38 T CB 0.588 69.474 68.868 0.030 0.000 0.921 38 T HN 0.552 nan 8.240 nan 0.000 0.480 39 G N 0.015 108.834 108.800 0.032 0.000 2.131 39 G HA2 0.016 3.984 3.960 0.013 0.000 0.201 39 G HA3 0.016 3.984 3.960 0.013 0.000 0.201 39 G C 0.053 174.993 174.900 0.067 0.000 1.000 39 G CA 0.291 45.415 45.100 0.040 0.000 0.680 39 G HN 1.232 nan 8.290 nan 0.000 0.514 40 S N -1.785 113.972 115.700 0.095 0.000 2.688 40 S HA 0.644 5.121 4.470 0.013 0.000 0.266 40 S C -1.109 173.619 174.600 0.214 0.000 1.061 40 S CA 0.192 58.482 58.200 0.150 0.000 0.844 40 S CB 0.533 63.771 63.200 0.063 0.000 1.103 40 S HN 1.869 nan 8.310 nan 0.000 0.471 41 Y N -0.553 119.743 120.300 -0.007 0.000 2.698 41 Y HA 0.913 5.471 4.550 0.013 0.000 0.332 41 Y C -1.204 174.662 175.900 -0.057 0.000 1.119 41 Y CA -1.282 56.806 58.100 -0.020 0.000 1.109 41 Y CB 0.638 39.097 38.460 -0.001 0.000 1.308 41 Y HN 0.423 nan 8.280 nan 0.000 0.499 42 V N 2.899 122.767 119.914 -0.077 0.000 2.483 42 V HA 0.284 4.411 4.120 0.013 0.000 0.297 42 V C -0.313 175.745 176.094 -0.061 0.000 1.027 42 V CA -0.778 61.444 62.300 -0.130 0.000 0.855 42 V CB 0.940 32.772 31.823 0.015 0.000 0.995 42 V HN 0.843 nan 8.190 nan 0.000 0.424 43 H N 2.222 121.287 119.070 -0.007 0.000 2.745 43 H HA 0.277 4.840 4.556 0.012 0.000 0.373 43 H C 0.532 175.954 175.328 0.157 0.000 1.226 43 H CA 0.388 56.518 56.048 0.137 0.000 1.435 43 H CB 1.379 31.226 29.762 0.141 0.000 1.461 43 H HN 0.738 nan 8.280 nan 0.000 0.616 44 T N -1.679 113.080 114.554 0.341 0.000 2.934 44 T HA 0.200 4.558 4.350 0.013 0.000 0.283 44 T C 1.223 176.028 174.700 0.176 0.000 1.005 44 T CA -1.070 61.164 62.100 0.223 0.000 1.041 44 T CB 1.490 70.485 68.868 0.211 0.000 1.042 44 T HN 0.450 nan 8.240 nan 0.000 0.505 45 K N 0.158 120.628 120.400 0.117 0.000 2.228 45 K HA -0.200 4.127 4.320 0.013 0.000 0.205 45 K C 2.113 178.757 176.600 0.074 0.000 1.045 45 K CA 1.826 58.160 56.287 0.079 0.000 0.931 45 K CB -0.032 32.501 32.500 0.055 0.000 0.727 45 K HN 0.834 nan 8.250 nan 0.000 0.458 46 E N 0.999 121.248 120.200 0.081 0.000 2.060 46 E HA -0.151 4.207 4.350 0.013 0.000 0.189 46 E C 1.548 178.212 176.600 0.106 0.000 0.974 46 E CA 0.765 57.198 56.400 0.056 0.000 0.808 46 E CB 0.214 29.909 29.700 -0.009 0.000 0.768 46 E HN 0.276 nan 8.360 nan 0.000 0.453 47 E N 0.577 120.882 120.200 0.175 0.000 2.058 47 E HA -0.225 4.133 4.350 0.013 0.000 0.194 47 E C 2.219 178.970 176.600 0.251 0.000 0.997 47 E CA 1.201 57.799 56.400 0.330 0.000 0.801 47 E CB -0.139 29.909 29.700 0.579 0.000 0.746 47 E HN 0.217 nan 8.360 nan 0.000 0.450 48 L N 1.500 122.759 121.223 0.060 0.000 2.027 48 L HA -0.170 4.177 4.340 0.013 0.000 0.206 48 L C 2.369 179.193 176.870 -0.077 0.000 1.074 48 L CA 1.949 56.696 54.840 -0.156 0.000 0.745 48 L CB -0.380 41.599 42.059 -0.134 0.000 0.898 48 L HN 0.089 nan 8.230 nan 0.000 0.433 49 E N -1.281 118.930 120.200 0.018 0.000 2.033 49 E HA -0.376 3.982 4.350 0.013 0.000 0.199 49 E C 2.265 178.932 176.600 0.110 0.000 1.011 49 E CA 1.812 58.241 56.400 0.048 0.000 0.815 49 E CB -0.335 29.409 29.700 0.072 0.000 0.755 49 E HN 0.692 nan 8.360 nan 0.000 0.451 50 H N -0.650 118.470 119.070 0.083 0.000 2.387 50 H HA 0.000 4.563 4.556 0.012 0.000 0.299 50 H C 1.858 177.301 175.328 0.191 0.000 1.090 50 H CA 1.893 58.032 56.048 0.152 0.000 1.332 50 H CB -0.552 29.285 29.762 0.126 0.000 1.386 50 H HN 0.310 nan 8.280 nan 0.000 0.516 51 G N -0.319 108.589 108.800 0.181 0.000 2.442 51 G HA2 -0.268 3.700 3.960 0.013 0.000 0.219 51 G HA3 -0.268 3.700 3.960 0.013 0.000 0.219 51 G C 1.875 176.712 174.900 -0.105 0.000 1.141 51 G CA 0.857 45.991 45.100 0.056 0.000 0.763 51 G HN 0.573 nan 8.290 nan 0.000 0.554 52 A N 0.636 123.393 122.820 -0.104 0.000 1.969 52 A HA 0.070 4.397 4.320 0.013 0.000 0.218 52 A C 2.298 179.934 177.584 0.086 0.000 1.169 52 A CA 1.774 53.770 52.037 -0.068 0.000 0.635 52 A CB -0.239 18.729 19.000 -0.053 0.000 0.810 52 A HN 0.390 nan 8.150 nan 0.000 0.445 53 K N -0.921 119.549 120.400 0.117 0.000 2.155 53 K HA 0.069 4.397 4.320 0.013 0.000 0.203 53 K C 1.991 178.751 176.600 0.267 0.000 1.052 53 K CA 1.267 57.739 56.287 0.308 0.000 0.948 53 K CB -0.209 32.473 32.500 0.303 0.000 0.728 53 K HN 0.464 nan 8.250 nan 0.000 0.448 54 M N 0.329 119.922 119.600 -0.012 0.000 2.156 54 M HA -0.082 4.406 4.480 0.013 0.000 0.264 54 M C 2.403 178.661 176.300 -0.069 0.000 1.067 54 M CA 1.280 56.501 55.300 -0.131 0.000 1.131 54 M CB -0.244 32.305 32.600 -0.084 0.000 1.368 54 M HN 0.186 nan 8.290 nan 0.000 0.416 55 A N -0.259 122.529 122.820 -0.053 0.000 1.972 55 A HA -0.208 4.119 4.320 0.013 0.000 0.219 55 A C 1.857 179.536 177.584 0.158 0.000 1.169 55 A CA 1.208 53.172 52.037 -0.122 0.000 0.635 55 A CB -0.991 17.707 19.000 -0.504 0.000 0.810 55 A HN 0.731 nan 8.150 nan 0.000 0.446 56 W N 0.856 122.199 121.300 0.071 0.000 2.378 56 W HA -0.115 4.552 4.660 0.012 0.000 0.313 56 W C 2.339 178.829 176.519 -0.049 0.000 1.197 56 W CA 1.516 58.881 57.345 0.034 0.000 1.304 56 W CB -0.797 28.685 29.460 0.036 0.000 1.148 56 W HN 0.356 nan 8.180 nan 0.000 0.494 57 R N 0.342 120.845 120.500 0.006 0.000 2.159 57 R HA -0.173 4.174 4.340 0.013 0.000 0.237 57 R C 1.215 177.465 176.300 -0.083 0.000 1.131 57 R CA 1.617 57.574 56.100 -0.238 0.000 0.982 57 R CB -0.495 29.399 30.300 -0.676 0.000 0.868 57 R HN 0.073 nan 8.270 nan 0.000 0.453 58 N N -0.011 118.655 118.700 -0.057 0.000 2.314 58 N HA 0.025 4.773 4.740 0.013 0.000 0.200 58 N C -0.737 174.746 175.510 -0.045 0.000 1.135 58 N CA 0.267 53.289 53.050 -0.047 0.000 0.835 58 N CB 0.937 39.379 38.487 -0.075 0.000 0.989 58 N HN -0.036 nan 8.380 nan 0.000 0.478 59 S N 1.601 117.294 115.700 -0.011 0.000 2.701 59 S HA 0.162 4.640 4.470 0.013 0.000 0.317 59 S C 1.113 175.668 174.600 -0.075 0.000 1.149 59 S CA -0.591 57.583 58.200 -0.043 0.000 1.052 59 S CB 0.371 63.589 63.200 0.029 0.000 1.257 59 S HN 0.195 nan 8.310 nan 0.000 0.532 60 N N 3.504 122.142 118.700 -0.103 0.000 2.061 60 N HA -0.148 4.599 4.740 0.013 0.000 0.193 60 N C 1.300 176.712 175.510 -0.163 0.000 1.030 60 N CA 1.326 54.318 53.050 -0.096 0.000 0.856 60 N CB -0.097 38.327 38.487 -0.106 0.000 1.023 60 N HN 0.526 nan 8.380 nan 0.000 0.424 61 R N -0.803 119.561 120.500 -0.227 0.000 2.328 61 R HA 0.129 4.477 4.340 0.013 0.000 0.200 61 R C -0.128 176.119 176.300 -0.088 0.000 0.983 61 R CA -0.059 55.914 56.100 -0.212 0.000 1.062 61 R CB -0.311 29.666 30.300 -0.538 0.000 0.956 61 R HN 0.112 nan 8.270 nan 0.000 0.479 62 C N 0.451 119.666 119.300 -0.142 0.000 2.298 62 C HA 0.329 4.796 4.460 0.013 0.000 0.323 62 C C 1.635 176.434 174.990 -0.318 0.000 1.284 62 C CA -0.965 57.980 59.018 -0.122 0.000 1.577 62 C CB -0.128 27.610 27.740 -0.004 0.000 2.249 62 C HN 0.565 nan 8.230 nan 0.000 0.497 63 I N 4.008 124.375 120.570 -0.339 0.000 3.428 63 I HA 0.173 4.351 4.170 0.013 0.000 0.286 63 I C 1.594 177.594 176.117 -0.195 0.000 1.287 63 I CA 1.068 62.052 61.300 -0.527 0.000 1.396 63 I CB 0.124 37.917 38.000 -0.345 0.000 1.062 63 I HN 0.902 nan 8.210 nan 0.000 0.471 64 G N 0.157 108.899 108.800 -0.097 0.000 3.936 64 G HA2 0.146 4.114 3.960 0.013 0.000 0.296 64 G HA3 0.146 4.114 3.960 0.013 0.000 0.296 64 G C 0.972 175.732 174.900 -0.233 0.000 1.121 64 G CA -0.427 44.659 45.100 -0.024 0.000 0.899 64 G HN 0.210 nan 8.290 nan 0.000 0.542 65 R N -0.299 119.882 120.500 -0.532 0.000 2.357 65 R HA 0.053 4.401 4.340 0.013 0.000 0.202 65 R C 2.065 177.754 176.300 -1.017 0.000 1.047 65 R CA -0.044 55.395 56.100 -1.101 0.000 1.034 65 R CB -0.010 29.427 30.300 -1.439 0.000 0.875 65 R HN 0.373 nan 8.270 nan 0.000 0.473 66 L N -0.074 120.701 121.223 -0.747 0.000 2.131 66 L HA -0.101 4.247 4.340 0.013 0.000 0.210 66 L C 0.775 177.238 176.870 -0.677 0.000 1.092 66 L CA 1.732 56.234 54.840 -0.564 0.000 0.759 66 L CB -0.031 41.559 42.059 -0.782 0.000 0.903 66 L HN 0.011 nan 8.230 nan 0.000 0.435 67 F N -0.779 118.965 119.950 -0.343 0.000 2.660 67 F HA 0.078 4.614 4.527 0.014 0.000 0.297 67 F C 1.567 176.946 175.800 -0.701 0.000 1.132 67 F CA -0.719 57.075 58.000 -0.343 0.000 1.372 67 F CB -1.134 37.841 39.000 -0.041 0.000 1.003 67 F HN 0.289 nan 8.300 nan 0.000 0.524 68 W N 0.250 120.993 121.300 -0.929 0.000 2.321 68 W HA -0.260 4.409 4.660 0.015 0.000 0.306 68 W C 1.025 177.514 176.519 -0.050 0.000 1.217 68 W CA 1.404 58.247 57.345 -0.836 0.000 1.257 68 W CB -1.093 28.001 29.460 -0.610 0.000 1.145 68 W HN 0.146 nan 8.180 nan 0.000 0.509 69 N N 1.145 119.083 118.700 -1.270 0.000 2.515 69 N HA -0.089 4.659 4.740 0.013 0.000 0.191 69 N C 0.973 176.278 175.510 -0.342 0.000 1.182 69 N CA 1.266 53.664 53.050 -1.087 0.000 0.879 69 N CB -0.254 37.335 38.487 -1.497 0.000 0.984 69 N HN 0.215 nan 8.380 nan 0.000 0.453 70 S N -1.182 114.470 115.700 -0.078 0.000 2.754 70 S HA 0.213 4.691 4.470 0.013 0.000 0.247 70 S C 0.072 174.772 174.600 0.166 0.000 1.031 70 S CA -0.716 57.521 58.200 0.062 0.000 1.014 70 S CB -0.127 63.139 63.200 0.109 0.000 0.918 70 S HN 0.106 nan 8.310 nan 0.000 0.519 71 L N 3.217 124.581 121.223 0.235 0.000 2.490 71 L HA 0.403 4.750 4.340 0.013 0.000 0.274 71 L C 0.030 176.950 176.870 0.083 0.000 1.201 71 L CA 0.293 55.250 54.840 0.195 0.000 0.869 71 L CB 0.202 42.404 42.059 0.238 0.000 1.123 71 L HN 0.334 nan 8.230 nan 0.000 0.484 72 N N 3.750 122.468 118.700 0.030 0.000 2.645 72 N HA 0.245 4.992 4.740 0.013 0.000 0.233 72 N C -1.426 174.073 175.510 -0.018 0.000 1.058 72 N CA -0.478 52.572 53.050 0.000 0.000 0.942 72 N CB 0.465 38.936 38.487 -0.026 0.000 1.210 72 N HN 0.372 nan 8.380 nan 0.000 0.512 73 V N 5.060 124.974 119.914 -0.002 0.000 2.389 73 V HA 0.268 4.395 4.120 0.013 0.000 0.264 73 V C 0.586 176.663 176.094 -0.027 0.000 1.049 73 V CA -0.450 61.841 62.300 -0.015 0.000 0.932 73 V CB -0.015 31.803 31.823 -0.008 0.000 1.011 73 V HN 0.503 nan 8.190 nan 0.000 0.475 74 I N 4.001 124.546 120.570 -0.043 0.000 2.304 74 I HA 0.272 4.449 4.170 0.013 0.000 0.291 74 I C 0.046 176.116 176.117 -0.079 0.000 1.018 74 I CA -0.266 61.005 61.300 -0.047 0.000 1.260 74 I CB 1.199 39.179 38.000 -0.033 0.000 1.390 74 I HN 0.508 nan 8.210 nan 0.000 0.475 75 D N 6.893 127.256 120.400 -0.061 0.000 2.365 75 D HA 0.163 4.811 4.640 0.013 0.000 0.237 75 D C 0.121 176.382 176.300 -0.065 0.000 1.190 75 D CA -0.157 53.809 54.000 -0.056 0.000 0.867 75 D CB 0.600 41.391 40.800 -0.015 0.000 1.050 75 D HN 0.273 nan 8.370 nan 0.000 0.491 76 R N 3.883 124.318 120.500 -0.107 0.000 2.816 76 R HA 0.193 4.541 4.340 0.013 0.000 0.382 76 R C 0.648 176.974 176.300 0.043 0.000 1.140 76 R CA -0.212 55.841 56.100 -0.077 0.000 1.050 76 R CB 0.290 30.466 30.300 -0.206 0.000 1.396 76 R HN 0.396 nan 8.270 nan 0.000 0.583 77 R N 0.823 121.365 120.500 0.071 0.000 2.328 77 R HA -0.047 4.300 4.340 0.013 0.000 0.200 77 R C 0.623 176.985 176.300 0.103 0.000 0.983 77 R CA 0.804 56.981 56.100 0.129 0.000 1.062 77 R CB 0.204 30.587 30.300 0.139 0.000 0.956 77 R HN 0.250 nan 8.270 nan 0.000 0.479 78 D N -0.147 120.301 120.400 0.080 0.000 2.360 78 D HA -0.062 4.586 4.640 0.013 0.000 0.210 78 D C 0.828 177.165 176.300 0.062 0.000 1.047 78 D CA -0.097 53.939 54.000 0.060 0.000 0.854 78 D CB -0.231 40.591 40.800 0.037 0.000 0.936 78 D HN 0.005 nan 8.370 nan 0.000 0.514 79 V N -0.981 118.990 119.914 0.096 0.000 2.694 79 V HA 0.263 4.390 4.120 0.013 0.000 0.306 79 V C 0.771 176.892 176.094 0.045 0.000 1.054 79 V CA -0.254 62.093 62.300 0.078 0.000 1.161 79 V CB 1.224 33.124 31.823 0.129 0.000 0.916 79 V HN -0.036 nan 8.190 nan 0.000 0.490 80 R N 2.007 122.521 120.500 0.023 0.000 2.576 80 R HA 0.225 4.573 4.340 0.013 0.000 0.237 80 R C 0.767 177.074 176.300 0.012 0.000 0.917 80 R CA 0.815 56.925 56.100 0.017 0.000 1.002 80 R CB 0.232 30.542 30.300 0.017 0.000 1.428 80 R HN 0.956 nan 8.270 nan 0.000 0.603 81 T N -1.719 112.841 114.554 0.010 0.000 2.926 81 T HA 0.323 4.681 4.350 0.013 0.000 0.289 81 T C 1.029 175.754 174.700 0.042 0.000 1.054 81 T CA -0.803 61.311 62.100 0.023 0.000 1.015 81 T CB 2.582 71.461 68.868 0.019 0.000 1.167 81 T HN 0.044 nan 8.240 nan 0.000 0.526 82 K N 0.339 120.804 120.400 0.108 0.000 2.097 82 K HA -0.097 4.230 4.320 0.013 0.000 0.205 82 K C 1.469 178.183 176.600 0.190 0.000 1.050 82 K CA 1.442 57.894 56.287 0.274 0.000 0.938 82 K CB -0.298 32.389 32.500 0.311 0.000 0.718 82 K HN 0.555 nan 8.250 nan 0.000 0.442 83 E N 1.513 121.746 120.200 0.054 0.000 2.150 83 E HA -0.143 4.215 4.350 0.013 0.000 0.193 83 E C 1.588 178.110 176.600 -0.130 0.000 0.985 83 E CA 1.346 57.689 56.400 -0.095 0.000 0.814 83 E CB -0.176 29.483 29.700 -0.068 0.000 0.752 83 E HN 0.345 nan 8.360 nan 0.000 0.466 84 D N -0.200 120.159 120.400 -0.068 0.000 2.117 84 D HA -0.104 4.543 4.640 0.013 0.000 0.197 84 D C 1.924 178.174 176.300 -0.084 0.000 0.987 84 D CA 0.781 54.746 54.000 -0.058 0.000 0.829 84 D CB -0.118 40.672 40.800 -0.017 0.000 0.961 84 D HN 0.044 nan 8.370 nan 0.000 0.460 85 V N 0.958 120.764 119.914 -0.179 0.000 2.307 85 V HA -0.181 3.947 4.120 0.013 0.000 0.245 85 V C 2.585 178.434 176.094 -0.408 0.000 1.045 85 V CA 1.417 63.476 62.300 -0.402 0.000 1.024 85 V CB -0.396 30.881 31.823 -0.909 0.000 0.651 85 V HN 0.142 nan 8.190 nan 0.000 0.449 86 R N 0.301 120.571 120.500 -0.383 0.000 2.080 86 R HA -0.222 4.126 4.340 0.013 0.000 0.236 86 R C 1.985 177.876 176.300 -0.681 0.000 1.137 86 R CA 2.333 58.103 56.100 -0.550 0.000 0.943 86 R CB -0.512 29.255 30.300 -0.889 0.000 0.846 86 R HN 0.483 nan 8.270 nan 0.000 0.431 87 D N 0.115 120.250 120.400 -0.441 0.000 2.218 87 D HA -0.114 4.533 4.640 0.013 0.000 0.204 87 D C 1.615 177.910 176.300 -0.008 0.000 0.976 87 D CA 1.358 55.225 54.000 -0.221 0.000 0.853 87 D CB -0.096 40.633 40.800 -0.117 0.000 0.939 87 D HN 0.437 nan 8.370 nan 0.000 0.481 88 A N 0.301 123.132 122.820 0.018 0.000 1.930 88 A HA -0.007 4.320 4.320 0.013 0.000 0.215 88 A C 2.320 180.050 177.584 0.243 0.000 1.176 88 A CA 0.473 52.601 52.037 0.151 0.000 0.632 88 A CB -0.476 18.666 19.000 0.236 0.000 0.819 88 A HN 0.170 nan 8.150 nan 0.000 0.445 89 L N -1.616 119.721 121.223 0.189 0.000 2.109 89 L HA -0.094 4.253 4.340 0.013 0.000 0.207 89 L C 2.417 179.503 176.870 0.360 0.000 1.086 89 L CA 0.804 55.784 54.840 0.233 0.000 0.760 89 L CB -0.573 41.566 42.059 0.133 0.000 0.910 89 L HN 0.268 nan 8.230 nan 0.000 0.437 90 F N -0.121 119.893 119.950 0.106 0.000 2.075 90 F HA -0.246 4.285 4.527 0.007 0.000 0.297 90 F C 2.781 178.640 175.800 0.099 0.000 1.113 90 F CA 1.489 59.539 58.000 0.083 0.000 1.218 90 F CB -1.315 37.719 39.000 0.057 0.000 0.984 90 F HN 0.224 nan 8.300 nan 0.000 0.472 91 H N -0.813 118.408 119.070 0.251 0.000 2.352 91 H HA -0.222 4.334 4.556 -0.001 0.000 0.299 91 H C 2.467 177.855 175.328 0.100 0.000 1.097 91 H CA 2.119 58.245 56.048 0.129 0.000 1.311 91 H CB -0.520 29.287 29.762 0.076 0.000 1.377 91 H HN 0.218 nan 8.280 nan 0.000 0.504 92 H N 1.088 120.199 119.070 0.069 0.000 2.290 92 H HA -0.115 4.451 4.556 0.016 0.000 0.298 92 H C 2.646 177.937 175.328 -0.062 0.000 1.087 92 H CA 1.868 57.906 56.048 -0.017 0.000 1.291 92 H CB -0.316 29.468 29.762 0.036 0.000 1.369 92 H HN 0.405 nan 8.280 nan 0.000 0.492 93 I N 0.628 121.323 120.570 0.209 0.000 2.208 93 I HA -0.263 3.915 4.170 0.013 0.000 0.245 93 I C 2.717 178.836 176.117 0.003 0.000 1.097 93 I CA 1.583 62.951 61.300 0.114 0.000 1.363 93 I CB -0.310 37.738 38.000 0.080 0.000 1.051 93 I HN 0.391 nan 8.210 nan 0.000 0.413 94 E N 0.663 120.833 120.200 -0.050 0.000 1.998 94 E HA -0.280 4.078 4.350 0.013 0.000 0.196 94 E C 2.192 178.700 176.600 -0.154 0.000 1.003 94 E CA 2.136 58.477 56.400 -0.098 0.000 0.829 94 E CB -0.271 29.371 29.700 -0.096 0.000 0.777 94 E HN 0.248 nan 8.360 nan 0.000 0.460 95 T N -0.662 113.707 114.554 -0.308 0.000 2.760 95 T HA -0.220 4.137 4.350 0.013 0.000 0.269 95 T C 1.688 176.269 174.700 -0.199 0.000 1.047 95 T CA 1.946 63.868 62.100 -0.297 0.000 1.139 95 T CB -0.451 68.125 68.868 -0.488 0.000 0.855 95 T HN 0.370 nan 8.240 nan 0.000 0.471 96 A N 0.276 122.976 122.820 -0.199 0.000 1.873 96 A HA 0.000 4.328 4.320 0.013 0.000 0.215 96 A C 2.645 180.211 177.584 -0.031 0.000 1.186 96 A CA 2.201 54.168 52.037 -0.116 0.000 0.616 96 A CB -1.254 17.702 19.000 -0.073 0.000 0.823 96 A HN 0.565 nan 8.150 nan 0.000 0.442 97 T N -0.098 114.444 114.554 -0.019 0.000 2.684 97 T HA -0.157 4.201 4.350 0.013 0.000 0.267 97 T C 1.030 175.726 174.700 -0.007 0.000 1.036 97 T CA 1.485 63.590 62.100 0.008 0.000 1.148 97 T CB -0.492 68.379 68.868 0.005 0.000 0.863 97 T HN 0.676 nan 8.240 nan 0.000 0.436 98 N N 1.486 120.166 118.700 -0.035 0.000 2.688 98 N HA -0.236 4.511 4.740 0.013 0.000 0.258 98 N C -0.226 175.268 175.510 -0.028 0.000 1.016 98 N CA 0.884 53.913 53.050 -0.036 0.000 0.747 98 N CB -2.190 36.277 38.487 -0.033 0.000 0.895 98 N HN 0.621 nan 8.380 nan 0.000 0.543 99 N N -1.400 117.284 118.700 -0.027 0.000 2.650 99 N HA -0.272 4.476 4.740 0.013 0.000 0.249 99 N C 1.085 176.580 175.510 -0.026 0.000 1.155 99 N CA 1.464 54.498 53.050 -0.027 0.000 0.747 99 N CB -1.055 37.414 38.487 -0.029 0.000 1.132 99 N HN 0.969 nan 8.380 nan 0.000 0.564 100 G N -0.653 108.138 108.800 -0.015 0.000 2.541 100 G HA2 -0.261 3.707 3.960 0.013 0.000 0.201 100 G HA3 -0.261 3.707 3.960 0.013 0.000 0.201 100 G C -0.101 174.789 174.900 -0.018 0.000 1.026 100 G CA -0.025 45.067 45.100 -0.012 0.000 0.687 100 G HN 0.294 nan 8.290 nan 0.000 0.492 101 K N 1.985 122.363 120.400 -0.036 0.000 2.187 101 K HA 0.460 4.787 4.320 0.013 0.000 0.242 101 K C 0.698 177.282 176.600 -0.026 0.000 1.179 101 K CA -0.326 55.925 56.287 -0.062 0.000 1.097 101 K CB 0.235 32.693 32.500 -0.070 0.000 1.634 101 K HN 0.430 nan 8.250 nan 0.000 0.335 102 I N 1.889 122.468 120.570 0.015 0.000 2.993 102 I HA -0.150 4.028 4.170 0.013 0.000 0.301 102 I C 0.693 176.882 176.117 0.120 0.000 1.229 102 I CA 0.746 62.100 61.300 0.090 0.000 1.435 102 I CB 0.152 38.267 38.000 0.191 0.000 1.328 102 I HN 0.322 nan 8.210 nan 0.000 0.584 103 R N 6.013 126.570 120.500 0.094 0.000 2.476 103 R HA 0.358 4.706 4.340 0.013 0.000 0.305 103 R C -2.542 173.796 176.300 0.064 0.000 0.965 103 R CA -1.830 54.322 56.100 0.086 0.000 0.867 103 R CB 1.735 32.041 30.300 0.010 0.000 1.176 103 R HN 0.248 nan 8.270 nan 0.000 0.447 104 P HA 0.025 nan 4.420 nan 0.000 0.262 104 P C -1.006 176.253 177.300 -0.069 0.000 1.199 104 P CA 0.599 63.669 63.100 -0.050 0.000 0.763 104 P CB 0.865 32.551 31.700 -0.023 0.000 0.790 105 S N 2.723 118.373 115.700 -0.083 0.000 2.638 105 S HA 0.730 5.208 4.470 0.013 0.000 0.274 105 S C -0.963 173.675 174.600 0.063 0.000 1.157 105 S CA -0.640 57.514 58.200 -0.076 0.000 0.826 105 S CB 1.555 64.616 63.200 -0.233 0.000 1.139 105 S HN 0.385 nan 8.310 nan 0.000 0.474 106 I N 1.127 121.750 120.570 0.090 0.000 2.680 106 I HA 0.386 4.563 4.170 0.013 0.000 0.291 106 I C -1.475 174.718 176.117 0.127 0.000 1.244 106 I CA -0.060 61.367 61.300 0.210 0.000 1.042 106 I CB 2.070 40.128 38.000 0.097 0.000 1.277 106 I HN 0.586 nan 8.210 nan 0.000 0.423 107 T N 7.810 122.458 114.554 0.157 0.000 2.743 107 T HA 0.474 4.831 4.350 0.013 0.000 0.292 107 T C -0.027 174.507 174.700 -0.276 0.000 0.972 107 T CA -0.333 61.713 62.100 -0.090 0.000 0.967 107 T CB 0.488 69.264 68.868 -0.154 0.000 0.926 107 T HN 0.205 nan 8.240 nan 0.000 0.459 108 I N 5.179 125.604 120.570 -0.241 0.000 2.322 108 I HA 0.294 4.471 4.170 0.013 0.000 0.292 108 I C 0.023 176.056 176.117 -0.140 0.000 1.060 108 I CA -0.367 60.840 61.300 -0.155 0.000 1.309 108 I CB -0.528 37.383 38.000 -0.148 0.000 1.415 108 I HN 0.461 nan 8.210 nan 0.000 0.492 109 F N 7.277 127.311 119.950 0.141 0.000 2.375 109 F HA 0.478 5.013 4.527 0.013 0.000 0.317 109 F C -1.740 174.163 175.800 0.173 0.000 1.124 109 F CA -2.337 55.731 58.000 0.113 0.000 1.050 109 F CB -0.071 38.966 39.000 0.061 0.000 1.314 109 F HN 0.268 nan 8.300 nan 0.000 0.511 110 P HA 0.059 nan 4.420 nan 0.000 0.266 110 P C -2.439 174.918 177.300 0.094 0.000 1.195 110 P CA -0.488 62.714 63.100 0.170 0.000 0.768 110 P CB 0.002 31.767 31.700 0.109 0.000 0.838 111 P HA 0.199 nan 4.420 nan 0.000 0.282 111 P C -0.584 176.646 177.300 -0.116 0.000 1.287 111 P CA -0.427 62.517 63.100 -0.259 0.000 0.792 111 P CB 0.875 32.148 31.700 -0.712 0.000 1.163 112 E N 0.101 120.247 120.200 -0.091 0.000 2.383 112 E HA 0.020 4.378 4.350 0.013 0.000 0.264 112 E C 0.940 177.495 176.600 -0.075 0.000 1.050 112 E CA -0.331 56.033 56.400 -0.059 0.000 0.896 112 E CB 0.579 30.244 29.700 -0.059 0.000 0.982 112 E HN 0.367 nan 8.360 nan 0.000 0.424 113 E N 1.798 121.962 120.200 -0.060 0.000 2.033 113 E HA 0.011 4.368 4.350 0.013 0.000 0.194 113 E C 0.405 176.965 176.600 -0.067 0.000 0.960 113 E CA 0.786 57.154 56.400 -0.054 0.000 0.842 113 E CB 0.167 29.847 29.700 -0.034 0.000 0.816 113 E HN 0.196 nan 8.360 nan 0.000 0.468 114 K N 0.150 120.509 120.400 -0.069 0.000 2.981 114 K HA 0.330 4.657 4.320 0.013 0.000 0.213 114 K C 0.464 176.986 176.600 -0.130 0.000 1.154 114 K CA 0.268 56.499 56.287 -0.093 0.000 1.111 114 K CB 0.857 33.325 32.500 -0.053 0.000 0.975 114 K HN 0.434 nan 8.250 nan 0.000 0.462 115 G N 1.602 110.311 108.800 -0.152 0.000 2.258 115 G HA2 -0.303 3.665 3.960 0.013 0.000 0.233 115 G HA3 -0.303 3.665 3.960 0.013 0.000 0.233 115 G C -0.036 174.811 174.900 -0.089 0.000 1.006 115 G CA 0.242 45.245 45.100 -0.162 0.000 0.620 115 G HN 0.501 nan 8.290 nan 0.000 0.511 116 E N 1.492 121.656 120.200 -0.060 0.000 2.289 116 E HA 0.610 4.967 4.350 0.013 0.000 0.278 116 E C 0.041 176.632 176.600 -0.015 0.000 1.032 116 E CA -0.626 55.758 56.400 -0.026 0.000 0.854 116 E CB 0.957 30.648 29.700 -0.015 0.000 1.046 116 E HN 0.378 nan 8.360 nan 0.000 0.409 117 K N 2.445 122.849 120.400 0.007 0.000 2.237 117 K HA 0.035 4.362 4.320 0.013 0.000 0.270 117 K C 0.787 177.401 176.600 0.023 0.000 1.015 117 K CA -0.472 55.829 56.287 0.023 0.000 0.949 117 K CB 0.784 33.316 32.500 0.053 0.000 0.976 117 K HN 0.523 nan 8.250 nan 0.000 0.472 118 Q N 0.414 120.226 119.800 0.020 0.000 2.297 118 Q HA 0.083 4.431 4.340 0.013 0.000 0.203 118 Q C 0.116 176.119 176.000 0.005 0.000 0.931 118 Q CA 0.648 56.460 55.803 0.015 0.000 0.885 118 Q CB 0.631 29.380 28.738 0.018 0.000 0.991 118 Q HN 0.354 nan 8.270 nan 0.000 0.498 119 V N 0.851 120.764 119.914 -0.003 0.000 2.808 119 V HA 0.344 4.471 4.120 0.013 0.000 0.308 119 V C -0.916 175.189 176.094 0.018 0.000 1.099 119 V CA -0.906 61.362 62.300 -0.053 0.000 0.920 119 V CB 2.542 34.209 31.823 -0.260 0.000 1.014 119 V HN 0.061 nan 8.190 nan 0.000 0.425 120 E N 4.069 124.323 120.200 0.090 0.000 2.279 120 E HA 0.510 4.868 4.350 0.013 0.000 0.252 120 E C -1.329 175.462 176.600 0.318 0.000 0.894 120 E CA -0.528 55.995 56.400 0.204 0.000 0.785 120 E CB 1.275 31.135 29.700 0.267 0.000 1.237 120 E HN 0.686 nan 8.360 nan 0.000 0.418 121 I N 4.792 125.521 120.570 0.265 0.000 2.352 121 I HA 0.064 4.241 4.170 0.013 0.000 0.290 121 I C 0.361 176.757 176.117 0.466 0.000 1.036 121 I CA -0.445 61.043 61.300 0.314 0.000 1.336 121 I CB 0.494 38.590 38.000 0.160 0.000 1.407 121 I HN 0.708 nan 8.210 nan 0.000 0.497 122 W N 3.834 125.221 121.300 0.146 0.000 2.494 122 W HA 0.043 4.710 4.660 0.012 0.000 0.286 122 W C 1.138 177.737 176.519 0.134 0.000 1.218 122 W CA -0.188 57.255 57.345 0.163 0.000 1.313 122 W CB -0.553 28.958 29.460 0.086 0.000 1.105 122 W HN 0.380 nan 8.180 nan 0.000 0.561 123 N N 1.002 119.868 118.700 0.278 0.000 2.353 123 N HA -0.136 4.612 4.740 0.013 0.000 0.248 123 N C 1.109 176.711 175.510 0.154 0.000 1.240 123 N CA 0.630 53.760 53.050 0.133 0.000 0.862 123 N CB 0.414 38.940 38.487 0.066 0.000 1.086 123 N HN 0.270 nan 8.380 nan 0.000 0.453 124 H N 1.463 120.549 119.070 0.028 0.000 2.372 124 H HA 0.044 4.609 4.556 0.014 0.000 0.301 124 H C -0.224 175.082 175.328 -0.036 0.000 1.065 124 H CA 0.915 56.976 56.048 0.022 0.000 1.364 124 H CB 0.769 30.552 29.762 0.034 0.000 1.406 124 H HN 0.567 nan 8.280 nan 0.000 0.521 125 Q N 0.383 120.086 119.800 -0.161 0.000 2.331 125 Q HA 0.213 4.561 4.340 0.013 0.000 0.272 125 Q C 0.997 176.882 176.000 -0.191 0.000 1.062 125 Q CA -0.459 55.181 55.803 -0.273 0.000 0.806 125 Q CB 3.003 31.581 28.738 -0.268 0.000 1.312 125 Q HN 0.239 nan 8.270 nan 0.000 0.431 126 L N 1.271 122.385 121.223 -0.182 0.000 1.997 126 L HA -0.147 4.200 4.340 0.013 0.000 0.216 126 L C 0.732 177.500 176.870 -0.170 0.000 1.074 126 L CA 1.556 56.327 54.840 -0.115 0.000 0.763 126 L CB -0.359 41.650 42.059 -0.083 0.000 0.890 126 L HN 0.553 nan 8.230 nan 0.000 0.434 127 I N -0.407 119.982 120.570 -0.301 0.000 2.336 127 I HA 0.396 4.573 4.170 0.013 0.000 0.292 127 I C -0.070 175.520 176.117 -0.879 0.000 0.991 127 I CA -0.371 60.628 61.300 -0.502 0.000 1.227 127 I CB 1.546 39.215 38.000 -0.551 0.000 1.366 127 I HN 0.095 nan 8.210 nan 0.000 0.466 128 R N 4.601 124.670 120.500 -0.717 0.000 2.687 128 R HA 0.411 4.758 4.340 0.013 0.000 0.265 128 R C -1.898 174.209 176.300 -0.322 0.000 1.048 128 R CA -0.664 55.047 56.100 -0.649 0.000 0.884 128 R CB 1.125 31.267 30.300 -0.263 0.000 1.258 128 R HN 0.286 nan 8.270 nan 0.000 0.469 129 Y N 1.243 121.500 120.300 -0.072 0.000 2.307 129 Y HA 0.623 5.180 4.550 0.012 0.000 0.324 129 Y C 0.995 176.889 175.900 -0.010 0.000 1.238 129 Y CA -0.334 57.782 58.100 0.027 0.000 1.280 129 Y CB 1.031 39.592 38.460 0.169 0.000 1.248 129 Y HN 0.748 nan 8.280 nan 0.000 0.508 130 A N 0.998 123.903 122.820 0.142 0.000 2.296 130 A HA 0.708 5.036 4.320 0.013 0.000 0.264 130 A C 0.414 177.840 177.584 -0.263 0.000 1.097 130 A CA 0.225 52.184 52.037 -0.129 0.000 0.811 130 A CB -0.173 18.750 19.000 -0.128 0.000 1.072 130 A HN 0.924 nan 8.150 nan 0.000 0.495 131 G N -1.070 107.412 108.800 -0.531 0.000 2.719 131 G HA2 0.599 4.566 3.960 0.013 0.000 0.298 131 G HA3 0.599 4.566 3.960 0.013 0.000 0.298 131 G C -1.514 173.051 174.900 -0.558 0.000 1.433 131 G CA -0.295 44.558 45.100 -0.412 0.000 1.034 131 G HN 0.548 nan 8.290 nan 0.000 0.517 132 Y N -0.088 120.209 120.300 -0.006 0.000 2.524 132 Y HA 0.681 5.239 4.550 0.012 0.000 0.347 132 Y C 0.044 175.930 175.900 -0.023 0.000 1.005 132 Y CA -1.090 57.007 58.100 -0.005 0.000 1.025 132 Y CB 3.047 41.504 38.460 -0.004 0.000 1.275 132 Y HN 0.485 nan 8.280 nan 0.000 0.460 133 E N 1.748 122.034 120.200 0.144 0.000 2.768 133 E HA 0.605 4.962 4.350 0.013 0.000 0.290 133 E C -1.140 175.491 176.600 0.052 0.000 1.100 133 E CA -0.419 56.022 56.400 0.069 0.000 0.768 133 E CB 0.694 30.413 29.700 0.032 0.000 1.501 133 E HN 0.846 nan 8.360 nan 0.000 0.384 134 A N 1.917 124.760 122.820 0.039 0.000 2.429 134 A HA 0.425 4.753 4.320 0.013 0.000 0.242 134 A C 1.447 179.037 177.584 0.010 0.000 1.088 134 A CA 0.707 52.753 52.037 0.015 0.000 0.784 134 A CB 0.371 19.366 19.000 -0.007 0.000 1.038 134 A HN 0.779 nan 8.150 nan 0.000 0.501 135 A N 0.948 123.771 122.820 0.004 0.000 2.032 135 A HA 0.063 4.391 4.320 0.013 0.000 0.221 135 A C 1.853 179.437 177.584 -0.000 0.000 1.165 135 A CA 2.445 54.483 52.037 0.002 0.000 0.645 135 A CB -1.245 17.755 19.000 -0.001 0.000 0.807 135 A HN 1.361 nan 8.150 nan 0.000 0.453 136 G N -0.099 108.699 108.800 -0.004 0.000 2.948 136 G HA2 0.301 4.269 3.960 0.013 0.000 0.174 136 G HA3 0.301 4.269 3.960 0.013 0.000 0.174 136 G C 0.487 175.386 174.900 -0.003 0.000 1.839 136 G CA 0.412 45.508 45.100 -0.006 0.000 0.908 136 G HN 0.715 nan 8.290 nan 0.000 0.419 137 E N -0.794 119.404 120.200 -0.004 0.000 2.446 137 E HA 0.651 5.009 4.350 0.013 0.000 0.251 137 E C -0.633 175.970 176.600 0.005 0.000 1.087 137 E CA -0.817 55.582 56.400 -0.002 0.000 0.937 137 E CB 1.533 31.230 29.700 -0.004 0.000 1.254 137 E HN 0.429 nan 8.360 nan 0.000 0.479 138 A N 0.819 123.640 122.820 0.003 0.000 2.301 138 A HA 0.583 4.910 4.320 0.013 0.000 0.312 138 A C -0.483 177.106 177.584 0.009 0.000 1.182 138 A CA -0.764 51.276 52.037 0.006 0.000 0.826 138 A CB 0.128 19.117 19.000 -0.018 0.000 1.134 138 A HN 0.528 nan 8.150 nan 0.000 0.501 139 I N 1.993 122.594 120.570 0.051 0.000 2.466 139 I HA 0.625 4.803 4.170 0.013 0.000 0.289 139 I C 0.723 176.903 176.117 0.105 0.000 1.026 139 I CA 0.047 61.390 61.300 0.072 0.000 1.078 139 I CB 1.778 39.837 38.000 0.099 0.000 1.249 139 I HN 1.170 nan 8.210 nan 0.000 0.429 140 G N 5.051 113.846 108.800 -0.009 0.000 2.568 140 G HA2 -0.201 3.766 3.960 0.013 0.000 0.222 140 G HA3 -0.201 3.766 3.960 0.013 0.000 0.222 140 G C -0.889 173.825 174.900 -0.311 0.000 1.321 140 G CA -0.546 44.521 45.100 -0.054 0.000 0.893 140 G HN 0.679 nan 8.290 nan 0.000 0.569 141 D N 1.172 121.473 120.400 -0.166 0.000 2.347 141 D HA 0.522 5.170 4.640 0.013 0.000 0.235 141 D C -0.906 175.306 176.300 -0.147 0.000 1.149 141 D CA -1.902 51.966 54.000 -0.221 0.000 0.850 141 D CB 1.388 42.316 40.800 0.214 0.000 1.061 141 D HN -0.015 nan 8.370 nan 0.000 0.487 142 P HA -0.131 nan 4.420 nan 0.000 0.216 142 P C 1.021 178.287 177.300 -0.058 0.000 1.150 142 P CA 1.264 64.303 63.100 -0.102 0.000 0.837 142 P CB 0.239 31.881 31.700 -0.097 0.000 0.786 143 A N -0.722 122.082 122.820 -0.027 0.000 2.032 143 A HA -0.182 4.146 4.320 0.013 0.000 0.221 143 A C 2.141 179.719 177.584 -0.009 0.000 1.165 143 A CA 2.069 54.106 52.037 -0.001 0.000 0.645 143 A CB -1.376 17.655 19.000 0.051 0.000 0.807 143 A HN 0.176 nan 8.150 nan 0.000 0.453 144 S N -1.727 113.961 115.700 -0.020 0.000 2.558 144 S HA -0.026 4.451 4.470 0.013 0.000 0.217 144 S C 1.607 176.144 174.600 -0.106 0.000 0.975 144 S CA 0.324 58.488 58.200 -0.060 0.000 0.912 144 S CB -0.636 62.520 63.200 -0.074 0.000 0.776 144 S HN 0.687 nan 8.310 nan 0.000 0.526 145 C N 2.412 121.660 119.300 -0.087 0.000 2.336 145 C HA -0.225 4.243 4.460 0.013 0.000 0.272 145 C C 3.258 178.217 174.990 -0.051 0.000 1.160 145 C CA 1.892 60.865 59.018 -0.075 0.000 1.783 145 C CB -1.421 26.295 27.740 -0.039 0.000 2.050 145 C HN 0.786 nan 8.230 nan 0.000 0.443 146 S N 0.288 115.984 115.700 -0.007 0.000 2.383 146 S HA -0.148 4.330 4.470 0.013 0.000 0.227 146 S C 1.703 176.268 174.600 -0.058 0.000 1.026 146 S CA 1.489 59.714 58.200 0.042 0.000 0.981 146 S CB -0.673 62.617 63.200 0.149 0.000 0.818 146 S HN 0.471 nan 8.310 nan 0.000 0.472 147 L N 2.515 123.596 121.223 -0.238 0.000 2.093 147 L HA 0.011 4.358 4.340 0.013 0.000 0.208 147 L C 2.322 178.998 176.870 -0.323 0.000 1.085 147 L CA 2.071 56.568 54.840 -0.572 0.000 0.755 147 L CB -1.599 40.094 42.059 -0.611 0.000 0.904 147 L HN 0.335 nan 8.230 nan 0.000 0.435 148 T N 0.026 114.439 114.554 -0.234 0.000 2.708 148 T HA -0.165 4.193 4.350 0.013 0.000 0.266 148 T C 1.953 176.628 174.700 -0.043 0.000 1.037 148 T CA 1.427 63.418 62.100 -0.182 0.000 1.146 148 T CB -0.630 68.108 68.868 -0.217 0.000 0.865 148 T HN 0.523 nan 8.240 nan 0.000 0.435 149 A N 1.696 124.503 122.820 -0.021 0.000 1.883 149 A HA 0.048 4.376 4.320 0.013 0.000 0.217 149 A C 2.691 180.300 177.584 0.042 0.000 1.186 149 A CA 2.074 54.134 52.037 0.038 0.000 0.624 149 A CB -1.269 17.755 19.000 0.040 0.000 0.822 149 A HN 0.526 nan 8.150 nan 0.000 0.444 150 A N -1.070 121.762 122.820 0.019 0.000 1.908 150 A HA -0.207 4.121 4.320 0.013 0.000 0.218 150 A C 2.316 179.931 177.584 0.052 0.000 1.181 150 A CA 1.841 53.931 52.037 0.089 0.000 0.627 150 A CB -1.290 17.789 19.000 0.131 0.000 0.818 150 A HN 0.638 nan 8.150 nan 0.000 0.445 151 C N -0.633 118.631 119.300 -0.060 0.000 2.457 151 C HA -0.032 4.436 4.460 0.013 0.000 0.278 151 C C 2.459 177.428 174.990 -0.035 0.000 1.309 151 C CA 0.939 59.859 59.018 -0.164 0.000 1.735 151 C CB -1.226 26.248 27.740 -0.443 0.000 1.992 151 C HN 0.651 nan 8.230 nan 0.000 0.493 152 E N 0.325 120.586 120.200 0.101 0.000 2.418 152 E HA -0.203 4.155 4.350 0.013 0.000 0.197 152 E C 1.928 178.561 176.600 0.056 0.000 1.026 152 E CA 0.535 57.006 56.400 0.118 0.000 0.862 152 E CB -0.172 29.618 29.700 0.150 0.000 0.799 152 E HN 0.532 nan 8.360 nan 0.000 0.518 153 Q N 0.170 120.002 119.800 0.052 0.000 2.432 153 Q HA -0.036 4.311 4.340 0.013 0.000 0.205 153 Q C 0.780 176.812 176.000 0.054 0.000 0.945 153 Q CA 0.668 56.505 55.803 0.057 0.000 0.924 153 Q CB 0.398 29.181 28.738 0.077 0.000 1.016 153 Q HN 0.103 nan 8.270 nan 0.000 0.503 154 L N -1.473 119.776 121.223 0.044 0.000 2.910 154 L HA 0.462 4.810 4.340 0.013 0.000 0.252 154 L C 1.110 178.100 176.870 0.200 0.000 1.195 154 L CA 0.730 55.627 54.840 0.095 0.000 1.003 154 L CB 0.218 42.333 42.059 0.093 0.000 1.328 154 L HN 0.258 nan 8.230 nan 0.000 0.540 155 G N -1.570 107.300 108.800 0.117 0.000 2.213 155 G HA2 -0.308 3.659 3.960 0.013 0.000 0.226 155 G HA3 -0.308 3.659 3.960 0.013 0.000 0.226 155 G C 0.065 174.996 174.900 0.051 0.000 0.992 155 G CA -0.062 45.136 45.100 0.165 0.000 0.632 155 G HN 0.288 nan 8.290 nan 0.000 0.511 156 W N 2.000 122.998 121.300 -0.503 0.000 2.218 156 W HA 0.748 5.415 4.660 0.012 0.000 0.326 156 W C 0.380 176.687 176.519 -0.354 0.000 1.276 156 W CA -0.323 56.532 57.345 -0.817 0.000 1.210 156 W CB 0.724 29.401 29.460 -1.305 0.000 1.143 156 W HN 0.292 nan 8.180 nan 0.000 0.563 157 R N 4.446 124.276 120.500 -1.116 0.000 2.515 157 R HA 0.540 4.888 4.340 0.013 0.000 0.291 157 R C -0.357 175.122 176.300 -1.369 0.000 1.046 157 R CA -0.508 55.026 56.100 -0.944 0.000 0.914 157 R CB 0.982 31.007 30.300 -0.459 0.000 1.191 157 R HN 0.629 nan 8.270 nan 0.000 0.435 158 G N 1.539 109.619 108.800 -1.201 0.000 2.504 158 G HA2 0.212 4.179 3.960 0.013 0.000 0.288 158 G HA3 0.212 4.179 3.960 0.013 0.000 0.288 158 G C -0.261 174.410 174.900 -0.381 0.000 1.182 158 G CA -0.562 44.104 45.100 -0.724 0.000 0.894 158 G HN 0.777 nan 8.290 nan 0.000 0.521 159 E N -0.321 119.753 120.200 -0.210 0.000 2.427 159 E HA 0.018 4.376 4.350 0.013 0.000 0.196 159 E C 0.582 177.064 176.600 -0.196 0.000 1.028 159 E CA 0.024 56.324 56.400 -0.167 0.000 0.864 159 E CB 0.067 29.719 29.700 -0.080 0.000 0.813 159 E HN 0.520 nan 8.360 nan 0.000 0.514 160 R N 0.782 121.138 120.500 -0.240 0.000 3.407 160 R HA -0.120 4.227 4.340 0.013 0.000 0.277 160 R C -0.230 175.986 176.300 -0.140 0.000 1.119 160 R CA 0.698 56.567 56.100 -0.385 0.000 0.750 160 R CB -2.549 27.420 30.300 -0.552 0.000 1.258 160 R HN 0.342 nan 8.270 nan 0.000 0.432 161 T N -4.236 110.310 114.554 -0.013 0.000 2.923 161 T HA 0.308 4.665 4.350 0.013 0.000 0.281 161 T C 0.840 175.506 174.700 -0.057 0.000 0.995 161 T CA -0.748 61.337 62.100 -0.026 0.000 0.985 161 T CB 1.289 70.162 68.868 0.008 0.000 1.114 161 T HN -0.041 nan 8.240 nan 0.000 0.548 162 D N -0.499 119.743 120.400 -0.262 0.000 2.348 162 D HA 0.108 4.755 4.640 0.013 0.000 0.216 162 D C -0.301 175.416 176.300 -0.973 0.000 0.970 162 D CA 0.881 54.528 54.000 -0.588 0.000 0.889 162 D CB -0.230 40.031 40.800 -0.899 0.000 0.912 162 D HN 0.535 nan 8.370 nan 0.000 0.524 163 F N 0.755 120.625 119.950 -0.133 0.000 2.566 163 F HA 0.235 4.770 4.527 0.013 0.000 0.347 163 F C -0.247 175.394 175.800 -0.264 0.000 1.515 163 F CA -1.125 56.524 58.000 -0.584 0.000 1.103 163 F CB 0.438 38.923 39.000 -0.858 0.000 1.385 163 F HN -0.389 nan 8.300 nan 0.000 0.560 164 D N 1.985 122.462 120.400 0.129 0.000 2.277 164 D HA 0.284 4.932 4.640 0.013 0.000 0.249 164 D C 0.216 176.731 176.300 0.359 0.000 1.134 164 D CA 0.005 54.167 54.000 0.270 0.000 0.863 164 D CB 1.947 42.981 40.800 0.389 0.000 1.143 164 D HN 0.258 nan 8.370 nan 0.000 0.458 165 L N 2.939 124.361 121.223 0.332 0.000 2.361 165 L HA 0.185 4.533 4.340 0.013 0.000 0.278 165 L C 0.768 177.747 176.870 0.182 0.000 1.113 165 L CA -0.437 54.556 54.840 0.255 0.000 0.849 165 L CB 0.400 42.569 42.059 0.183 0.000 1.155 165 L HN 0.183 nan 8.230 nan 0.000 0.452 166 L N 5.918 127.132 121.223 -0.015 0.000 2.473 166 L HA 0.269 4.616 4.340 0.013 0.000 0.268 166 L C -1.781 174.935 176.870 -0.257 0.000 1.215 166 L CA -1.376 53.260 54.840 -0.341 0.000 0.823 166 L CB 0.539 42.362 42.059 -0.394 0.000 1.099 166 L HN 0.435 nan 8.230 nan 0.000 0.483 167 P HA 0.230 nan 4.420 nan 0.000 0.283 167 P C -1.059 176.226 177.300 -0.024 0.000 1.278 167 P CA -0.673 62.365 63.100 -0.102 0.000 0.834 167 P CB 1.085 32.725 31.700 -0.100 0.000 1.150 168 L N 1.606 122.940 121.223 0.186 0.000 2.416 168 L HA 0.368 4.716 4.340 0.013 0.000 0.272 168 L C 0.803 177.769 176.870 0.161 0.000 1.161 168 L CA -0.114 54.869 54.840 0.239 0.000 0.845 168 L CB 0.126 42.438 42.059 0.422 0.000 1.119 168 L HN 0.366 nan 8.230 nan 0.000 0.464 169 I N 4.671 125.317 120.570 0.126 0.000 2.548 169 I HA 0.466 4.644 4.170 0.013 0.000 0.287 169 I C -1.317 174.783 176.117 -0.027 0.000 1.103 169 I CA -0.410 60.827 61.300 -0.105 0.000 1.049 169 I CB 1.249 39.159 38.000 -0.150 0.000 1.232 169 I HN 0.537 nan 8.210 nan 0.000 0.429 170 F N 5.194 125.005 119.950 -0.231 0.000 2.685 170 F HA 0.686 5.222 4.527 0.013 0.000 0.315 170 F C -1.210 174.400 175.800 -0.316 0.000 1.126 170 F CA -1.054 56.809 58.000 -0.230 0.000 0.950 170 F CB 1.233 40.166 39.000 -0.110 0.000 1.360 170 F HN 0.369 nan 8.300 nan 0.000 0.469 171 R N 2.110 122.624 120.500 0.023 0.000 2.621 171 R HA 0.624 4.972 4.340 0.013 0.000 0.292 171 R C -1.351 175.010 176.300 0.101 0.000 0.969 171 R CA -0.917 55.168 56.100 -0.025 0.000 0.887 171 R CB 1.662 31.955 30.300 -0.011 0.000 1.180 171 R HN 0.759 nan 8.270 nan 0.000 0.450 172 M N 3.281 122.922 119.600 0.069 0.000 2.363 172 M HA 0.255 4.743 4.480 0.013 0.000 0.343 172 M C -0.015 176.307 176.300 0.037 0.000 1.165 172 M CA -0.588 54.749 55.300 0.062 0.000 1.046 172 M CB 1.366 34.003 32.600 0.061 0.000 1.648 172 M HN 0.493 nan 8.290 nan 0.000 0.452 173 K N 1.122 121.541 120.400 0.032 0.000 2.473 173 K HA 0.104 4.432 4.320 0.013 0.000 0.277 173 K C 0.847 177.458 176.600 0.019 0.000 1.052 173 K CA 1.497 57.800 56.287 0.026 0.000 1.114 173 K CB 0.007 32.519 32.500 0.019 0.000 0.869 173 K HN 0.924 nan 8.250 nan 0.000 0.481 174 G N 3.710 112.521 108.800 0.018 0.000 2.376 174 G HA2 -0.196 3.771 3.960 0.013 0.000 0.208 174 G HA3 -0.196 3.771 3.960 0.013 0.000 0.208 174 G C -0.450 174.455 174.900 0.008 0.000 1.032 174 G CA -0.000 45.106 45.100 0.011 0.000 0.641 174 G HN 0.689 nan 8.290 nan 0.000 0.503 175 D N 0.658 121.061 120.400 0.005 0.000 2.345 175 D HA 0.437 5.084 4.640 0.013 0.000 0.247 175 D C 1.168 177.469 176.300 0.003 0.000 1.108 175 D CA 0.018 54.013 54.000 -0.010 0.000 0.894 175 D CB 1.706 42.487 40.800 -0.032 0.000 1.203 175 D HN 0.449 nan 8.370 nan 0.000 0.430 176 E N 1.241 121.440 120.200 -0.001 0.000 2.086 176 E HA -0.066 4.291 4.350 0.013 0.000 0.190 176 E C -0.090 176.524 176.600 0.024 0.000 0.975 176 E CA 0.658 57.069 56.400 0.019 0.000 0.813 176 E CB 0.447 30.157 29.700 0.016 0.000 0.768 176 E HN 0.456 nan 8.360 nan 0.000 0.457 177 Q N 0.836 120.622 119.800 -0.022 0.000 2.297 177 Q HA 0.367 4.715 4.340 0.013 0.000 0.268 177 Q C -2.388 173.500 176.000 -0.187 0.000 1.045 177 Q CA -2.290 53.473 55.803 -0.067 0.000 0.861 177 Q CB 2.032 30.734 28.738 -0.061 0.000 1.344 177 Q HN 0.178 nan 8.270 nan 0.000 0.452 178 P HA 0.176 nan 4.420 nan 0.000 0.279 178 P C -0.880 176.128 177.300 -0.487 0.000 1.282 178 P CA -0.314 62.447 63.100 -0.565 0.000 0.788 178 P CB 0.838 31.836 31.700 -1.170 0.000 1.139 179 V N -3.654 115.893 119.914 -0.613 0.000 3.001 179 V HA 0.775 4.902 4.120 0.013 0.000 0.314 179 V C -0.719 174.952 176.094 -0.705 0.000 1.099 179 V CA -0.890 61.023 62.300 -0.645 0.000 0.989 179 V CB 2.213 33.587 31.823 -0.748 0.000 1.040 179 V HN 0.811 nan 8.190 nan 0.000 0.434 180 W N 1.355 122.221 121.300 -0.723 0.000 2.864 180 W HA 0.844 5.512 4.660 0.012 0.000 0.343 180 W C -2.729 173.442 176.519 -0.580 0.000 1.109 180 W CA -1.282 55.726 57.345 -0.562 0.000 1.192 180 W CB 1.404 30.663 29.460 -0.335 0.000 1.426 180 W HN 0.633 nan 8.180 nan 0.000 0.529 181 Y N 1.149 121.526 120.300 0.127 0.000 2.396 181 Y HA 0.214 4.774 4.550 0.017 0.000 0.332 181 Y C 0.066 176.198 175.900 0.385 0.000 1.034 181 Y CA -1.043 57.131 58.100 0.123 0.000 1.057 181 Y CB 2.014 40.523 38.460 0.082 0.000 1.220 181 Y HN 0.478 nan 8.280 nan 0.000 0.440 182 E N 2.294 122.859 120.200 0.607 0.000 2.398 182 E HA 0.334 4.692 4.350 0.013 0.000 0.263 182 E C -1.175 175.661 176.600 0.392 0.000 1.046 182 E CA -0.094 56.616 56.400 0.517 0.000 0.908 182 E CB 0.600 30.605 29.700 0.508 0.000 0.963 182 E HN 0.577 nan 8.360 nan 0.000 0.431 183 L N 6.056 127.434 121.223 0.259 0.000 2.290 183 L HA 0.337 4.685 4.340 0.013 0.000 0.284 183 L C -1.941 174.922 176.870 -0.012 0.000 1.078 183 L CA -2.034 52.858 54.840 0.086 0.000 0.815 183 L CB 0.912 42.996 42.059 0.043 0.000 1.162 183 L HN 0.515 nan 8.230 nan 0.000 0.435 184 P HA 0.090 nan 4.420 nan 0.000 0.266 184 P C 0.160 177.402 177.300 -0.097 0.000 1.215 184 P CA -0.351 62.673 63.100 -0.127 0.000 0.763 184 P CB 0.518 32.070 31.700 -0.247 0.000 0.806 185 R N 1.783 122.269 120.500 -0.025 0.000 2.241 185 R HA -0.083 4.264 4.340 0.013 0.000 0.224 185 R C 1.640 177.924 176.300 -0.027 0.000 1.101 185 R CA 1.413 57.508 56.100 -0.008 0.000 0.995 185 R CB -0.952 29.361 30.300 0.022 0.000 0.870 185 R HN 0.575 nan 8.270 nan 0.000 0.463 186 S N -0.297 115.375 115.700 -0.047 0.000 2.522 186 S HA -0.022 4.456 4.470 0.013 0.000 0.227 186 S C 1.779 176.342 174.600 -0.061 0.000 0.986 186 S CA 0.256 58.429 58.200 -0.045 0.000 0.929 186 S CB 0.003 63.179 63.200 -0.040 0.000 0.769 186 S HN 0.100 nan 8.310 nan 0.000 0.529 187 L N 1.448 122.613 121.223 -0.096 0.000 2.354 187 L HA 0.381 4.729 4.340 0.013 0.000 0.212 187 L C 0.254 177.084 176.870 -0.066 0.000 1.091 187 L CA 0.609 55.383 54.840 -0.109 0.000 0.828 187 L CB 0.110 42.041 42.059 -0.213 0.000 0.973 187 L HN 0.188 nan 8.230 nan 0.000 0.461 188 V N 1.564 121.448 119.914 -0.050 0.000 2.353 188 V HA 0.189 4.316 4.120 0.013 0.000 0.264 188 V C 0.415 176.514 176.094 0.008 0.000 1.049 188 V CA -0.488 61.803 62.300 -0.015 0.000 0.896 188 V CB 0.644 32.463 31.823 -0.006 0.000 1.025 188 V HN 0.013 nan 8.190 nan 0.000 0.475 189 I N 5.027 125.609 120.570 0.019 0.000 2.441 189 I HA 0.345 4.523 4.170 0.013 0.000 0.287 189 I C 0.513 176.648 176.117 0.031 0.000 1.049 189 I CA 0.069 61.375 61.300 0.011 0.000 1.381 189 I CB 0.914 38.917 38.000 0.005 0.000 1.409 189 I HN 0.671 nan 8.210 nan 0.000 0.523 190 E N 4.818 125.014 120.200 -0.007 0.000 2.359 190 E HA 0.669 5.027 4.350 0.013 0.000 0.266 190 E C -1.443 175.083 176.600 -0.123 0.000 0.920 190 E CA -0.886 55.505 56.400 -0.015 0.000 0.788 190 E CB 3.099 32.812 29.700 0.021 0.000 1.279 190 E HN 0.198 nan 8.360 nan 0.000 0.438 191 V N 2.669 122.477 119.914 -0.178 0.000 2.524 191 V HA 0.302 4.430 4.120 0.013 0.000 0.297 191 V C -2.435 173.572 176.094 -0.146 0.000 1.035 191 V CA -1.660 60.475 62.300 -0.275 0.000 0.867 191 V CB 1.800 33.196 31.823 -0.712 0.000 1.004 191 V HN 0.548 nan 8.190 nan 0.000 0.426 192 P HA 0.327 nan 4.420 nan 0.000 0.280 192 P C -0.878 176.434 177.300 0.020 0.000 1.244 192 P CA -0.258 62.817 63.100 -0.041 0.000 0.784 192 P CB 1.306 32.989 31.700 -0.027 0.000 0.913 193 I N 3.664 124.284 120.570 0.084 0.000 2.312 193 I HA 0.233 4.410 4.170 0.013 0.000 0.291 193 I C 1.240 177.505 176.117 0.246 0.000 1.031 193 I CA 0.150 61.551 61.300 0.168 0.000 1.293 193 I CB 0.250 38.389 38.000 0.232 0.000 1.403 193 I HN 0.433 nan 8.210 nan 0.000 0.484 194 T N 2.978 117.652 114.554 0.201 0.000 2.907 194 T HA 0.493 4.851 4.350 0.013 0.000 0.290 194 T C -0.610 174.115 174.700 0.043 0.000 1.066 194 T CA -0.710 61.523 62.100 0.221 0.000 1.012 194 T CB 2.699 71.711 68.868 0.241 0.000 1.184 194 T HN 0.548 nan 8.240 nan 0.000 0.522 195 H N 1.226 120.184 119.070 -0.186 0.000 2.538 195 H HA 0.396 4.960 4.556 0.013 0.000 0.353 195 H C -1.946 173.036 175.328 -0.577 0.000 1.109 195 H CA -2.325 53.439 56.048 -0.473 0.000 1.192 195 H CB 2.536 31.994 29.762 -0.506 0.000 1.555 195 H HN 0.400 nan 8.280 nan 0.000 0.518 196 P HA -0.127 nan 4.420 nan 0.000 0.216 196 P C 0.197 177.383 177.300 -0.190 0.000 1.150 196 P CA 1.284 63.864 63.100 -0.868 0.000 0.837 196 P CB 0.804 31.959 31.700 -0.909 0.000 0.786 197 D N -1.002 119.476 120.400 0.130 0.000 2.455 197 D HA 0.180 4.828 4.640 0.013 0.000 0.228 197 D C 0.871 177.143 176.300 -0.047 0.000 1.070 197 D CA 0.179 54.199 54.000 0.032 0.000 0.881 197 D CB 0.322 41.147 40.800 0.041 0.000 1.087 197 D HN 0.234 nan 8.370 nan 0.000 0.498 198 I N 1.593 122.068 120.570 -0.157 0.000 2.297 198 I HA 0.131 4.308 4.170 0.013 0.000 0.291 198 I C 1.421 177.540 176.117 0.003 0.000 1.033 198 I CA -0.152 61.045 61.300 -0.172 0.000 1.253 198 I CB 1.962 39.739 38.000 -0.371 0.000 1.396 198 I HN -0.182 nan 8.210 nan 0.000 0.476 199 E N 4.704 124.914 120.200 0.018 0.000 2.216 199 E HA -0.110 4.247 4.350 0.013 0.000 0.192 199 E C 2.010 178.654 176.600 0.073 0.000 0.988 199 E CA 0.846 57.277 56.400 0.052 0.000 0.834 199 E CB 0.313 30.030 29.700 0.029 0.000 0.772 199 E HN 0.854 nan 8.360 nan 0.000 0.479 200 A N 0.166 123.020 122.820 0.056 0.000 2.119 200 A HA -0.099 4.228 4.320 0.013 0.000 0.217 200 A C 1.724 179.341 177.584 0.056 0.000 1.153 200 A CA 0.283 52.343 52.037 0.038 0.000 0.692 200 A CB -0.681 18.320 19.000 0.000 0.000 0.799 200 A HN 0.421 nan 8.150 nan 0.000 0.458 201 F N 1.776 121.724 119.950 -0.004 0.000 2.236 201 F HA -0.240 4.294 4.527 0.012 0.000 0.302 201 F C 2.566 178.395 175.800 0.047 0.000 1.073 201 F CA 1.834 59.851 58.000 0.029 0.000 1.336 201 F CB 0.088 39.130 39.000 0.070 0.000 1.040 201 F HN 0.356 nan 8.300 nan 0.000 0.507 202 S N -1.614 114.209 115.700 0.205 0.000 2.607 202 S HA -0.085 4.393 4.470 0.013 0.000 0.224 202 S C 1.410 176.044 174.600 0.056 0.000 0.969 202 S CA 0.710 58.997 58.200 0.145 0.000 0.927 202 S CB -0.377 62.902 63.200 0.131 0.000 0.772 202 S HN 0.316 nan 8.310 nan 0.000 0.533 203 D N 1.939 122.344 120.400 0.007 0.000 2.269 203 D HA 0.102 4.749 4.640 0.013 0.000 0.208 203 D C 1.695 177.978 176.300 -0.027 0.000 0.963 203 D CA 0.482 54.475 54.000 -0.011 0.000 0.864 203 D CB -0.193 40.590 40.800 -0.028 0.000 0.936 203 D HN 0.420 nan 8.370 nan 0.000 0.505 204 L N 0.452 121.631 121.223 -0.074 0.000 2.275 204 L HA -0.060 4.288 4.340 0.013 0.000 0.215 204 L C 0.360 177.242 176.870 0.021 0.000 1.119 204 L CA 0.543 55.338 54.840 -0.074 0.000 0.790 204 L CB -0.463 41.469 42.059 -0.212 0.000 0.919 204 L HN 0.004 nan 8.230 nan 0.000 0.443 205 E N 0.756 120.980 120.200 0.039 0.000 2.297 205 E HA -0.211 4.146 4.350 0.013 0.000 0.228 205 E C -0.429 176.212 176.600 0.069 0.000 1.213 205 E CA 0.039 56.476 56.400 0.063 0.000 0.712 205 E CB -1.492 28.258 29.700 0.082 0.000 1.202 205 E HN 0.431 nan 8.360 nan 0.000 0.376 206 L N 0.825 122.078 121.223 0.050 0.000 2.357 206 L HA 0.550 4.897 4.340 0.013 0.000 0.273 206 L C 0.541 177.342 176.870 -0.115 0.000 1.080 206 L CA -0.131 54.713 54.840 0.007 0.000 0.803 206 L CB 1.136 43.260 42.059 0.110 0.000 1.174 206 L HN 0.169 nan 8.230 nan 0.000 0.443 207 K N 1.410 121.619 120.400 -0.318 0.000 2.579 207 K HA 0.496 4.824 4.320 0.013 0.000 0.284 207 K C -2.063 174.524 176.600 -0.023 0.000 0.990 207 K CA -1.055 55.096 56.287 -0.226 0.000 0.880 207 K CB 2.290 34.578 32.500 -0.353 0.000 1.488 207 K HN 0.580 nan 8.250 nan 0.000 0.425 208 W N 2.768 124.014 121.300 -0.089 0.000 3.296 208 W HA 0.304 4.971 4.660 0.013 0.000 0.314 208 W C -1.097 175.454 176.519 0.054 0.000 1.238 208 W CA -0.854 56.507 57.345 0.026 0.000 1.193 208 W CB 1.506 30.911 29.460 -0.092 0.000 1.383 208 W HN 0.730 nan 8.180 nan 0.000 0.545 209 Y N 0.910 120.998 120.300 -0.352 0.000 2.426 209 Y HA 0.429 4.986 4.550 0.012 0.000 0.344 209 Y C 1.118 177.154 175.900 0.228 0.000 1.256 209 Y CA 0.774 58.796 58.100 -0.129 0.000 1.451 209 Y CB -0.013 38.245 38.460 -0.336 0.000 1.342 209 Y HN 0.437 nan 8.280 nan 0.000 0.600 210 G N 0.587 109.579 108.800 0.319 0.000 2.683 210 G HA2 0.252 4.219 3.960 0.013 0.000 0.213 210 G HA3 0.252 4.219 3.960 0.013 0.000 0.213 210 G C -0.443 174.736 174.900 0.464 0.000 1.142 210 G CA 0.367 45.704 45.100 0.395 0.000 0.793 210 G HN 0.468 nan 8.290 nan 0.000 0.534 211 V N 1.596 121.760 119.914 0.417 0.000 2.623 211 V HA 0.387 4.515 4.120 0.013 0.000 0.304 211 V C -2.563 173.643 176.094 0.188 0.000 1.054 211 V CA -1.910 60.523 62.300 0.222 0.000 0.882 211 V CB 2.828 34.732 31.823 0.135 0.000 1.002 211 V HN 0.005 nan 8.190 nan 0.000 0.424 212 P HA 0.532 nan 4.420 nan 0.000 0.297 212 P C -0.889 176.296 177.300 -0.193 0.000 1.342 212 P CA -0.178 62.842 63.100 -0.134 0.000 0.801 212 P CB 1.171 32.523 31.700 -0.580 0.000 0.920 213 I N 5.103 125.552 120.570 -0.202 0.000 2.464 213 I HA 0.321 4.498 4.170 0.013 0.000 0.277 213 I C 0.741 176.577 176.117 -0.469 0.000 1.040 213 I CA -0.881 60.230 61.300 -0.315 0.000 1.153 213 I CB 1.112 38.967 38.000 -0.241 0.000 1.274 213 I HN 0.142 nan 8.210 nan 0.000 0.469 214 I N 4.994 125.126 120.570 -0.729 0.000 2.618 214 I HA -0.024 4.153 4.170 0.013 0.000 0.284 214 I C 1.115 176.842 176.117 -0.649 0.000 1.146 214 I CA 0.710 61.531 61.300 -0.800 0.000 1.425 214 I CB 0.873 38.289 38.000 -0.973 0.000 1.383 214 I HN 0.704 nan 8.210 nan 0.000 0.562 215 S N 1.340 116.825 115.700 -0.359 0.000 2.847 215 S HA 0.087 4.564 4.470 0.013 0.000 0.254 215 S C 0.349 174.956 174.600 0.013 0.000 1.039 215 S CA -0.405 57.702 58.200 -0.155 0.000 1.113 215 S CB -0.008 63.129 63.200 -0.106 0.000 1.092 215 S HN 0.765 nan 8.310 nan 0.000 0.620 216 D N 0.757 121.187 120.400 0.050 0.000 2.462 216 D HA 0.326 4.973 4.640 0.013 0.000 0.221 216 D C 0.182 176.601 176.300 0.198 0.000 1.173 216 D CA -0.290 53.800 54.000 0.150 0.000 0.831 216 D CB -0.100 40.816 40.800 0.193 0.000 1.001 216 D HN 0.339 nan 8.370 nan 0.000 0.499 217 M N 0.496 120.228 119.600 0.220 0.000 2.423 217 M HA 0.270 4.758 4.480 0.013 0.000 0.335 217 M C -0.014 176.502 176.300 0.360 0.000 1.177 217 M CA -0.804 54.698 55.300 0.336 0.000 1.038 217 M CB 2.634 35.486 32.600 0.419 0.000 1.641 217 M HN -0.219 nan 8.290 nan 0.000 0.455 218 K N 2.527 123.148 120.400 0.370 0.000 2.156 218 K HA 0.467 4.794 4.320 0.013 0.000 0.271 218 K C -1.647 175.149 176.600 0.327 0.000 0.995 218 K CA -0.661 55.830 56.287 0.341 0.000 0.890 218 K CB 1.085 33.773 32.500 0.314 0.000 1.073 218 K HN 0.552 nan 8.250 nan 0.000 0.454 219 L N 4.006 125.373 121.223 0.240 0.000 2.280 219 L HA 0.333 4.681 4.340 0.013 0.000 0.287 219 L C -1.007 175.887 176.870 0.041 0.000 1.023 219 L CA 0.108 54.942 54.840 -0.009 0.000 0.819 219 L CB 1.300 43.291 42.059 -0.114 0.000 1.212 219 L HN 0.650 nan 8.230 nan 0.000 0.420 220 E N 4.588 124.777 120.200 -0.018 0.000 2.146 220 E HA 0.527 4.884 4.350 0.013 0.000 0.282 220 E C -1.297 175.203 176.600 -0.168 0.000 0.989 220 E CA -0.545 55.790 56.400 -0.108 0.000 0.799 220 E CB 2.058 31.719 29.700 -0.065 0.000 1.088 220 E HN 0.450 nan 8.360 nan 0.000 0.397 221 V N 1.786 121.585 119.914 -0.192 0.000 2.569 221 V HA 0.339 4.466 4.120 0.013 0.000 0.301 221 V C 0.695 176.596 176.094 -0.322 0.000 1.044 221 V CA -0.433 61.616 62.300 -0.418 0.000 0.874 221 V CB 1.628 33.078 31.823 -0.621 0.000 1.002 221 V HN 0.976 nan 8.190 nan 0.000 0.424 222 G N 3.308 111.891 108.800 -0.361 0.000 2.379 222 G HA2 0.050 4.018 3.960 0.013 0.000 0.297 222 G HA3 0.050 4.018 3.960 0.013 0.000 0.297 222 G C 1.285 176.328 174.900 0.237 0.000 1.004 222 G CA 1.206 46.371 45.100 0.109 0.000 0.921 222 G HN 2.429 nan 8.290 nan 0.000 0.511 223 G N -1.909 106.936 108.800 0.076 0.000 2.225 223 G HA2 -0.227 3.740 3.960 0.013 0.000 0.254 223 G HA3 -0.227 3.740 3.960 0.013 0.000 0.254 223 G C 0.332 175.256 174.900 0.041 0.000 0.988 223 G CA 0.373 45.532 45.100 0.098 0.000 0.625 223 G HN 1.118 nan 8.290 nan 0.000 0.527 224 I N 1.876 122.437 120.570 -0.015 0.000 2.342 224 I HA 0.380 4.557 4.170 0.013 0.000 0.291 224 I C 0.058 176.032 176.117 -0.237 0.000 1.010 224 I CA -1.055 60.189 61.300 -0.094 0.000 1.308 224 I CB 0.712 38.638 38.000 -0.124 0.000 1.400 224 I HN 0.083 nan 8.210 nan 0.000 0.488 225 H N 6.263 125.239 119.070 -0.156 0.000 2.685 225 H HA 0.286 4.849 4.556 0.012 0.000 0.286 225 H C -0.928 174.318 175.328 -0.137 0.000 1.102 225 H CA -0.234 55.767 56.048 -0.077 0.000 1.254 225 H CB -0.025 29.708 29.762 -0.049 0.000 1.397 225 H HN 0.307 nan 8.280 nan 0.000 0.473 226 Y N 3.239 123.590 120.300 0.084 0.000 2.636 226 Y HA -0.006 4.552 4.550 0.013 0.000 0.341 226 Y C 1.654 177.644 175.900 0.150 0.000 1.169 226 Y CA -0.632 57.530 58.100 0.104 0.000 1.498 226 Y CB 0.012 38.511 38.460 0.064 0.000 1.362 226 Y HN 0.713 nan 8.280 nan 0.000 0.494 227 N N 1.487 120.325 118.700 0.228 0.000 2.289 227 N HA -0.115 4.632 4.740 0.013 0.000 0.184 227 N C 0.301 175.953 175.510 0.237 0.000 1.016 227 N CA 0.797 53.976 53.050 0.215 0.000 0.872 227 N CB 0.287 38.864 38.487 0.149 0.000 0.973 227 N HN 0.420 nan 8.380 nan 0.000 0.433 228 A N 0.116 123.097 122.820 0.268 0.000 2.328 228 A HA 0.733 5.060 4.320 0.013 0.000 0.318 228 A C -0.460 177.382 177.584 0.430 0.000 1.347 228 A CA -0.418 51.800 52.037 0.303 0.000 0.842 228 A CB 0.885 20.006 19.000 0.202 0.000 1.148 228 A HN 0.425 nan 8.150 nan 0.000 0.499 229 A N 4.075 127.098 122.820 0.339 0.000 3.124 229 A HA 0.638 4.966 4.320 0.013 0.000 0.295 229 A C -3.208 174.502 177.584 0.210 0.000 1.199 229 A CA -0.965 51.228 52.037 0.261 0.000 0.845 229 A CB 0.334 19.478 19.000 0.240 0.000 1.381 229 A HN 0.461 nan 8.150 nan 0.000 0.537 230 P HA 0.437 nan 4.420 nan 0.000 0.267 230 P C -0.500 176.708 177.300 -0.153 0.000 1.205 230 P CA 0.360 63.369 63.100 -0.151 0.000 0.765 230 P CB 0.037 31.581 31.700 -0.260 0.000 0.828 231 F N 0.881 120.700 119.950 -0.217 0.000 2.664 231 F HA 0.782 5.316 4.527 0.011 0.000 0.329 231 F C -0.755 174.907 175.800 -0.231 0.000 1.090 231 F CA -1.120 56.756 58.000 -0.206 0.000 0.978 231 F CB 1.728 40.525 39.000 -0.338 0.000 1.378 231 F HN 0.336 nan 8.300 nan 0.000 0.495 232 N N -0.304 118.469 118.700 0.122 0.000 2.745 232 N HA 0.566 5.314 4.740 0.013 0.000 0.256 232 N C -1.543 173.893 175.510 -0.123 0.000 1.268 232 N CA -0.318 52.712 53.050 -0.032 0.000 0.887 232 N CB 1.638 40.120 38.487 -0.009 0.000 1.575 232 N HN 1.172 nan 8.380 nan 0.000 0.496 233 G N -0.517 108.174 108.800 -0.182 0.000 3.243 233 G HA2 0.707 4.674 3.960 0.013 0.000 0.248 233 G HA3 0.707 4.674 3.960 0.013 0.000 0.248 233 G C -1.302 173.519 174.900 -0.132 0.000 1.267 233 G CA -0.902 44.022 45.100 -0.293 0.000 0.906 233 G HN 0.681 nan 8.290 nan 0.000 0.592 234 W N -1.771 119.518 121.300 -0.017 0.000 2.492 234 W HA 0.797 5.462 4.660 0.010 0.000 0.373 234 W C -0.696 175.800 176.519 -0.039 0.000 1.323 234 W CA -1.731 55.599 57.345 -0.024 0.000 1.406 234 W CB 0.274 29.747 29.460 0.021 0.000 1.398 234 W HN 0.432 nan 8.180 nan 0.000 0.671 235 Y N 1.122 121.606 120.300 0.307 0.000 2.326 235 Y HA 0.359 4.917 4.550 0.013 0.000 0.324 235 Y C 0.476 176.459 175.900 0.139 0.000 1.291 235 Y CA -1.147 57.017 58.100 0.106 0.000 1.348 235 Y CB 1.496 39.919 38.460 -0.062 0.000 1.294 235 Y HN 0.271 nan 8.280 nan 0.000 0.525 236 M N 1.757 121.530 119.600 0.289 0.000 2.134 236 M HA 0.313 4.800 4.480 0.013 0.000 0.310 236 M C 0.855 177.167 176.300 0.020 0.000 0.966 236 M CA -0.226 55.169 55.300 0.158 0.000 0.922 236 M CB 1.242 33.912 32.600 0.118 0.000 1.537 236 M HN 0.890 nan 8.290 nan 0.000 0.424 237 G N 1.983 110.759 108.800 -0.041 0.000 2.728 237 G HA2 -0.409 3.558 3.960 0.013 0.000 0.224 237 G HA3 -0.409 3.558 3.960 0.013 0.000 0.224 237 G C 1.163 175.959 174.900 -0.174 0.000 1.139 237 G CA 2.228 47.241 45.100 -0.144 0.000 0.761 237 G HN 0.865 nan 8.290 nan 0.000 0.621 238 T N -1.244 113.243 114.554 -0.112 0.000 2.962 238 T HA 0.002 4.360 4.350 0.013 0.000 0.270 238 T C 1.983 176.555 174.700 -0.215 0.000 1.088 238 T CA 1.710 63.703 62.100 -0.178 0.000 1.127 238 T CB -0.285 68.442 68.868 -0.235 0.000 0.883 238 T HN 0.561 nan 8.240 nan 0.000 0.493 239 E N 0.647 120.731 120.200 -0.194 0.000 2.153 239 E HA -0.009 4.348 4.350 0.013 0.000 0.194 239 E C 1.951 178.319 176.600 -0.388 0.000 0.988 239 E CA 1.317 57.600 56.400 -0.194 0.000 0.811 239 E CB -0.210 29.488 29.700 -0.004 0.000 0.746 239 E HN 0.638 nan 8.360 nan 0.000 0.466 240 I N -0.528 119.701 120.570 -0.569 0.000 2.685 240 I HA 0.025 4.202 4.170 0.013 0.000 0.251 240 I C 2.440 178.243 176.117 -0.524 0.000 1.102 240 I CA 0.698 61.503 61.300 -0.825 0.000 1.442 240 I CB -0.193 37.206 38.000 -1.001 0.000 1.194 240 I HN 0.062 nan 8.210 nan 0.000 0.448 241 G N 0.377 108.969 108.800 -0.347 0.000 2.464 241 G HA2 0.023 3.991 3.960 0.013 0.000 0.217 241 G HA3 0.023 3.991 3.960 0.013 0.000 0.217 241 G C 1.489 176.299 174.900 -0.150 0.000 1.138 241 G CA 0.814 45.795 45.100 -0.198 0.000 0.793 241 G HN 0.447 nan 8.290 nan 0.000 0.539 242 A N -0.945 121.766 122.820 -0.182 0.000 2.382 242 A HA 0.465 4.793 4.320 0.013 0.000 0.228 242 A C 2.190 179.683 177.584 -0.153 0.000 1.217 242 A CA 0.153 52.098 52.037 -0.154 0.000 0.923 242 A CB 0.319 19.211 19.000 -0.181 0.000 0.979 242 A HN 0.135 nan 8.150 nan 0.000 0.515 243 R N -0.482 119.910 120.500 -0.181 0.000 3.007 243 R HA 0.164 4.512 4.340 0.013 0.000 0.162 243 R C 1.124 177.347 176.300 -0.129 0.000 1.083 243 R CA 0.601 56.610 56.100 -0.151 0.000 1.093 243 R CB -1.006 29.195 30.300 -0.165 0.000 1.305 243 R HN 0.328 nan 8.270 nan 0.000 0.511 244 N N 1.762 120.328 118.700 -0.224 0.000 2.061 244 N HA -0.122 4.626 4.740 0.013 0.000 0.193 244 N C 1.888 177.363 175.510 -0.059 0.000 1.030 244 N CA 1.405 54.320 53.050 -0.224 0.000 0.856 244 N CB -0.223 37.792 38.487 -0.786 0.000 1.023 244 N HN 0.157 nan 8.380 nan 0.000 0.424 245 L N -0.488 120.627 121.223 -0.180 0.000 2.477 245 L HA 0.202 4.549 4.340 0.013 0.000 0.220 245 L C 1.969 178.881 176.870 0.070 0.000 1.106 245 L CA 0.296 55.133 54.840 -0.004 0.000 0.851 245 L CB -0.036 41.971 42.059 -0.086 0.000 0.994 245 L HN 0.101 nan 8.230 nan 0.000 0.462 246 A N -1.542 121.282 122.820 0.007 0.000 2.063 246 A HA 0.049 4.377 4.320 0.013 0.000 0.211 246 A C 0.567 178.161 177.584 0.017 0.000 1.177 246 A CA -0.020 52.026 52.037 0.017 0.000 0.759 246 A CB 0.031 19.016 19.000 -0.025 0.000 0.857 246 A HN 0.148 nan 8.150 nan 0.000 0.468 247 D N 0.690 121.092 120.400 0.004 0.000 2.423 247 D HA 0.109 4.757 4.640 0.013 0.000 0.238 247 D C 0.683 176.993 176.300 0.018 0.000 1.142 247 D CA 0.173 54.170 54.000 -0.004 0.000 0.884 247 D CB 0.619 41.407 40.800 -0.019 0.000 1.199 247 D HN 0.391 nan 8.370 nan 0.000 0.438 248 E N 0.629 120.833 120.200 0.007 0.000 2.274 248 E HA -0.114 4.243 4.350 0.013 0.000 0.194 248 E C 0.837 177.438 176.600 0.002 0.000 0.996 248 E CA 0.713 57.122 56.400 0.014 0.000 0.840 248 E CB 0.248 29.955 29.700 0.011 0.000 0.772 248 E HN 0.269 nan 8.360 nan 0.000 0.491 249 K N -0.005 120.390 120.400 -0.008 0.000 2.372 249 K HA 0.122 4.450 4.320 0.013 0.000 0.200 249 K C 0.923 177.504 176.600 -0.032 0.000 1.022 249 K CA -0.152 56.123 56.287 -0.021 0.000 1.125 249 K CB 0.550 33.038 32.500 -0.020 0.000 0.855 249 K HN -0.105 nan 8.250 nan 0.000 0.524 250 R N -0.867 119.622 120.500 -0.018 0.000 2.366 250 R HA 0.192 4.539 4.340 0.013 0.000 0.113 250 R C 1.447 177.690 176.300 -0.096 0.000 1.519 250 R CA 0.135 56.222 56.100 -0.021 0.000 1.310 250 R CB -0.990 29.359 30.300 0.082 0.000 1.109 250 R HN -0.006 nan 8.270 nan 0.000 0.432 251 Y N 0.958 121.312 120.300 0.090 0.000 2.347 251 Y HA 0.018 4.575 4.550 0.013 0.000 0.294 251 Y C 0.158 176.102 175.900 0.073 0.000 1.117 251 Y CA 1.046 59.210 58.100 0.107 0.000 1.184 251 Y CB 0.300 38.865 38.460 0.176 0.000 1.047 251 Y HN 0.388 nan 8.280 nan 0.000 0.546 252 D N 0.087 120.597 120.400 0.183 0.000 2.739 252 D HA -0.154 4.493 4.640 0.013 0.000 0.240 252 D C 0.276 176.656 176.300 0.134 0.000 1.114 252 D CA 0.265 54.338 54.000 0.122 0.000 0.695 252 D CB -0.761 40.090 40.800 0.084 0.000 1.078 252 D HN 0.132 nan 8.370 nan 0.000 0.434 253 K N 0.035 120.521 120.400 0.143 0.000 2.444 253 K HA 0.176 4.503 4.320 0.013 0.000 0.193 253 K C 2.112 178.778 176.600 0.110 0.000 1.024 253 K CA -0.210 56.148 56.287 0.119 0.000 1.077 253 K CB 0.048 32.616 32.500 0.113 0.000 0.833 253 K HN 0.446 nan 8.250 nan 0.000 0.517 254 L N 0.522 121.829 121.223 0.140 0.000 2.012 254 L HA -0.212 4.136 4.340 0.013 0.000 0.210 254 L C 2.240 179.273 176.870 0.270 0.000 1.073 254 L CA 1.562 56.527 54.840 0.208 0.000 0.748 254 L CB -0.454 41.731 42.059 0.210 0.000 0.891 254 L HN 0.203 nan 8.230 nan 0.000 0.431 255 K N 0.246 120.780 120.400 0.223 0.000 2.057 255 K HA -0.180 4.147 4.320 0.013 0.000 0.207 255 K C 2.176 178.766 176.600 -0.018 0.000 1.049 255 K CA 1.375 57.697 56.287 0.058 0.000 0.931 255 K CB 0.003 32.501 32.500 -0.002 0.000 0.714 255 K HN 0.285 nan 8.250 nan 0.000 0.440 256 K N 0.342 120.744 120.400 0.003 0.000 2.026 256 K HA -0.112 4.216 4.320 0.013 0.000 0.208 256 K C 2.053 178.608 176.600 -0.076 0.000 1.048 256 K CA 1.326 57.587 56.287 -0.043 0.000 0.929 256 K CB -0.185 32.295 32.500 -0.033 0.000 0.713 256 K HN -0.066 nan 8.250 nan 0.000 0.439 257 V N 1.625 121.513 119.914 -0.044 0.000 2.332 257 V HA -0.276 3.851 4.120 0.013 0.000 0.248 257 V C 2.380 178.486 176.094 0.019 0.000 1.055 257 V CA 2.070 64.336 62.300 -0.056 0.000 1.038 257 V CB -0.751 31.121 31.823 0.081 0.000 0.651 257 V HN 0.381 nan 8.190 nan 0.000 0.450 258 A N -0.943 121.917 122.820 0.067 0.000 1.972 258 A HA -0.230 4.097 4.320 0.013 0.000 0.219 258 A C 2.540 180.106 177.584 -0.031 0.000 1.169 258 A CA 2.225 54.300 52.037 0.064 0.000 0.635 258 A CB -0.629 18.402 19.000 0.053 0.000 0.810 258 A HN 0.485 nan 8.150 nan 0.000 0.446 259 S N -0.380 115.275 115.700 -0.075 0.000 2.345 259 S HA -0.123 4.355 4.470 0.013 0.000 0.219 259 S C 2.004 176.561 174.600 -0.072 0.000 1.031 259 S CA 1.732 59.879 58.200 -0.089 0.000 0.984 259 S CB -0.699 62.441 63.200 -0.100 0.000 0.874 259 S HN 0.834 nan 8.310 nan 0.000 0.451 260 V N 1.901 121.760 119.914 -0.091 0.000 2.720 260 V HA -0.027 4.101 4.120 0.013 0.000 0.256 260 V C 2.050 178.118 176.094 -0.042 0.000 1.082 260 V CA 1.665 63.910 62.300 -0.093 0.000 1.101 260 V CB -1.373 30.337 31.823 -0.187 0.000 0.693 260 V HN 0.750 nan 8.190 nan 0.000 0.479 261 I N -1.215 119.348 120.570 -0.011 0.000 3.684 261 I HA 0.580 4.757 4.170 0.013 0.000 0.304 261 I C 1.356 177.473 176.117 0.000 0.000 1.278 261 I CA 0.533 61.842 61.300 0.016 0.000 1.272 261 I CB -0.625 37.420 38.000 0.074 0.000 1.029 261 I HN 0.374 nan 8.210 nan 0.000 0.458 262 G N 3.352 112.143 108.800 -0.015 0.000 2.298 262 G HA2 -0.252 3.715 3.960 0.013 0.000 0.287 262 G HA3 -0.252 3.715 3.960 0.013 0.000 0.287 262 G C -0.092 174.802 174.900 -0.009 0.000 1.075 262 G CA 0.566 45.655 45.100 -0.019 0.000 0.960 262 G HN 0.829 nan 8.290 nan 0.000 0.502 263 I N -3.020 117.543 120.570 -0.012 0.000 2.785 263 I HA 0.868 5.045 4.170 0.013 0.000 0.302 263 I C 0.131 176.207 176.117 -0.068 0.000 1.069 263 I CA -1.186 60.115 61.300 0.002 0.000 1.045 263 I CB 2.187 40.227 38.000 0.067 0.000 1.236 263 I HN 0.085 nan 8.210 nan 0.000 0.429 264 S N 1.455 117.114 115.700 -0.067 0.000 2.580 264 S HA 0.341 4.818 4.470 0.013 0.000 0.274 264 S C 0.676 175.024 174.600 -0.419 0.000 1.329 264 S CA 0.096 58.190 58.200 -0.177 0.000 1.036 264 S CB 0.578 63.733 63.200 -0.075 0.000 0.919 264 S HN 0.849 nan 8.310 nan 0.000 0.515 265 T N 1.433 115.572 114.554 -0.693 0.000 3.275 265 T HA 0.348 4.706 4.350 0.013 0.000 0.265 265 T C 0.533 174.794 174.700 -0.731 0.000 0.978 265 T CA -0.525 60.718 62.100 -1.427 0.000 0.923 265 T CB -0.258 67.712 68.868 -1.497 0.000 1.126 265 T HN 0.416 nan 8.240 nan 0.000 0.538 266 N N 0.836 119.245 118.700 -0.485 0.000 2.305 266 N HA 0.193 4.940 4.740 0.013 0.000 0.179 266 N C -0.728 174.361 175.510 -0.701 0.000 1.019 266 N CA 0.685 53.352 53.050 -0.638 0.000 0.869 266 N CB 0.121 38.095 38.487 -0.856 0.000 1.000 266 N HN 0.578 nan 8.380 nan 0.000 0.431 267 Y N -0.368 120.022 120.300 0.150 0.000 2.499 267 Y HA 0.424 4.982 4.550 0.012 0.000 0.347 267 Y C 0.840 176.922 175.900 0.304 0.000 0.987 267 Y CA -1.103 57.114 58.100 0.195 0.000 1.044 267 Y CB 1.152 39.681 38.460 0.116 0.000 1.245 267 Y HN -0.215 nan 8.280 nan 0.000 0.461 268 N N 0.109 119.010 118.700 0.335 0.000 2.244 268 N HA -0.118 4.629 4.740 0.013 0.000 0.183 268 N C 1.614 177.204 175.510 0.133 0.000 1.016 268 N CA 1.782 54.933 53.050 0.169 0.000 0.866 268 N CB -0.400 38.138 38.487 0.084 0.000 0.980 268 N HN 0.861 nan 8.380 nan 0.000 0.430 269 T N -1.305 113.350 114.554 0.167 0.000 3.025 269 T HA -0.065 4.293 4.350 0.013 0.000 0.270 269 T C 0.999 175.768 174.700 0.115 0.000 1.126 269 T CA 0.921 63.084 62.100 0.105 0.000 1.105 269 T CB -0.031 68.878 68.868 0.068 0.000 0.884 269 T HN 0.017 nan 8.240 nan 0.000 0.522 270 D N 1.174 121.694 120.400 0.201 0.000 2.323 270 D HA 0.162 4.809 4.640 0.013 0.000 0.209 270 D C 1.209 177.603 176.300 0.157 0.000 0.973 270 D CA 0.089 54.210 54.000 0.202 0.000 0.874 270 D CB -0.147 40.841 40.800 0.313 0.000 0.930 270 D HN 0.408 nan 8.370 nan 0.000 0.521 271 L N 0.822 122.098 121.223 0.088 0.000 3.717 271 L HA -0.197 4.150 4.340 0.013 0.000 0.414 271 L C 1.608 178.477 176.870 -0.002 0.000 1.228 271 L CA -0.223 54.599 54.840 -0.030 0.000 0.918 271 L CB -1.855 40.199 42.059 -0.008 0.000 1.865 271 L HN 0.374 nan 8.230 nan 0.000 0.922 272 W N -0.109 121.215 121.300 0.040 0.000 2.363 272 W HA -0.168 4.499 4.660 0.012 0.000 0.296 272 W C 1.767 178.303 176.519 0.028 0.000 1.212 272 W CA 1.377 58.743 57.345 0.034 0.000 1.260 272 W CB -0.723 28.755 29.460 0.030 0.000 1.131 272 W HN 0.276 nan 8.180 nan 0.000 0.530 273 K N 0.839 120.853 120.400 -0.643 0.000 2.057 273 K HA -0.165 4.162 4.320 0.013 0.000 0.207 273 K C 1.688 178.174 176.600 -0.190 0.000 1.049 273 K CA 2.146 58.111 56.287 -0.537 0.000 0.931 273 K CB -0.336 31.671 32.500 -0.821 0.000 0.714 273 K HN 0.074 nan 8.250 nan 0.000 0.440 274 D N 0.271 120.564 120.400 -0.179 0.000 2.144 274 D HA -0.187 4.461 4.640 0.013 0.000 0.200 274 D C 1.944 178.241 176.300 -0.004 0.000 0.978 274 D CA 1.091 55.041 54.000 -0.083 0.000 0.833 274 D CB 0.011 40.765 40.800 -0.077 0.000 0.961 274 D HN 0.314 nan 8.370 nan 0.000 0.470 275 Q N 0.541 120.366 119.800 0.043 0.000 2.123 275 Q HA -0.031 4.316 4.340 0.013 0.000 0.199 275 Q C 2.078 178.151 176.000 0.121 0.000 0.966 275 Q CA 1.066 56.923 55.803 0.091 0.000 0.845 275 Q CB 0.081 28.893 28.738 0.123 0.000 0.907 275 Q HN 0.178 nan 8.270 nan 0.000 0.439 276 A N 0.479 123.390 122.820 0.152 0.000 1.898 276 A HA -0.129 4.199 4.320 0.013 0.000 0.216 276 A C 1.983 179.653 177.584 0.143 0.000 1.181 276 A CA 0.940 53.087 52.037 0.184 0.000 0.620 276 A CB -0.657 18.491 19.000 0.245 0.000 0.819 276 A HN 0.427 nan 8.150 nan 0.000 0.442 277 L N -0.411 120.858 121.223 0.076 0.000 2.042 277 L HA -0.186 4.161 4.340 0.013 0.000 0.210 277 L C 2.454 179.350 176.870 0.044 0.000 1.076 277 L CA 1.215 56.077 54.840 0.036 0.000 0.749 277 L CB -0.407 41.638 42.059 -0.024 0.000 0.893 277 L HN 0.254 nan 8.230 nan 0.000 0.432 278 V N -0.879 119.068 119.914 0.055 0.000 2.667 278 V HA -0.168 3.960 4.120 0.013 0.000 0.252 278 V C 2.377 178.515 176.094 0.073 0.000 1.065 278 V CA 1.299 63.636 62.300 0.062 0.000 1.083 278 V CB -0.435 31.427 31.823 0.065 0.000 0.692 278 V HN 0.415 nan 8.190 nan 0.000 0.468 279 E N -0.140 120.132 120.200 0.121 0.000 2.112 279 E HA -0.087 4.271 4.350 0.013 0.000 0.190 279 E C 2.072 178.730 176.600 0.097 0.000 0.979 279 E CA 0.668 57.170 56.400 0.170 0.000 0.814 279 E CB -0.291 29.573 29.700 0.272 0.000 0.762 279 E HN 0.451 nan 8.360 nan 0.000 0.460 280 L N 2.014 123.336 121.223 0.164 0.000 2.056 280 L HA -0.057 4.290 4.340 0.013 0.000 0.207 280 L C 1.599 178.473 176.870 0.007 0.000 1.078 280 L CA 1.612 56.552 54.840 0.167 0.000 0.749 280 L CB -0.631 41.566 42.059 0.230 0.000 0.901 280 L HN -0.018 nan 8.230 nan 0.000 0.433 281 N N -0.148 118.552 118.700 -0.000 0.000 2.244 281 N HA -0.177 4.571 4.740 0.013 0.000 0.183 281 N C 1.785 177.265 175.510 -0.049 0.000 1.016 281 N CA 1.188 54.221 53.050 -0.029 0.000 0.866 281 N CB -0.031 38.457 38.487 0.001 0.000 0.980 281 N HN 0.442 nan 8.380 nan 0.000 0.430 282 K N 0.820 121.173 120.400 -0.077 0.000 2.097 282 K HA 0.042 4.370 4.320 0.013 0.000 0.205 282 K C 2.097 178.556 176.600 -0.235 0.000 1.050 282 K CA 1.012 57.212 56.287 -0.145 0.000 0.938 282 K CB -0.040 32.343 32.500 -0.196 0.000 0.718 282 K HN 0.081 nan 8.250 nan 0.000 0.442 283 A N 0.807 123.417 122.820 -0.350 0.000 1.902 283 A HA -0.129 4.199 4.320 0.013 0.000 0.217 283 A C 2.311 179.846 177.584 -0.082 0.000 1.181 283 A CA 1.428 53.231 52.037 -0.391 0.000 0.623 283 A CB -0.666 17.887 19.000 -0.745 0.000 0.818 283 A HN 0.070 nan 8.150 nan 0.000 0.443 284 V N -0.018 119.864 119.914 -0.053 0.000 2.295 284 V HA -0.260 3.867 4.120 0.013 0.000 0.246 284 V C 2.569 178.694 176.094 0.052 0.000 1.049 284 V CA 2.023 64.337 62.300 0.024 0.000 1.024 284 V CB -0.754 31.019 31.823 -0.084 0.000 0.648 284 V HN 0.563 nan 8.190 nan 0.000 0.447 285 L N -1.279 119.939 121.223 -0.009 0.000 2.093 285 L HA -0.202 4.145 4.340 0.013 0.000 0.208 285 L C 2.463 179.363 176.870 0.050 0.000 1.085 285 L CA 1.940 56.780 54.840 0.000 0.000 0.755 285 L CB -0.621 41.432 42.059 -0.011 0.000 0.904 285 L HN 0.474 nan 8.230 nan 0.000 0.435 286 Y N -0.051 120.209 120.300 -0.066 0.000 2.242 286 Y HA -0.207 4.352 4.550 0.014 0.000 0.291 286 Y C 2.616 178.501 175.900 -0.025 0.000 1.137 286 Y CA 1.670 59.726 58.100 -0.073 0.000 1.181 286 Y CB -0.083 38.281 38.460 -0.159 0.000 0.989 286 Y HN 0.053 nan 8.280 nan 0.000 0.527 287 S N -0.363 115.300 115.700 -0.062 0.000 2.345 287 S HA -0.163 4.315 4.470 0.013 0.000 0.219 287 S C 1.669 176.202 174.600 -0.112 0.000 1.031 287 S CA 1.337 59.460 58.200 -0.127 0.000 0.984 287 S CB -0.790 62.442 63.200 0.053 0.000 0.874 287 S HN 0.542 nan 8.310 nan 0.000 0.451 288 Y N 2.060 122.291 120.300 -0.115 0.000 2.207 288 Y HA -0.166 4.391 4.550 0.012 0.000 0.287 288 Y C 2.468 178.296 175.900 -0.120 0.000 1.156 288 Y CA 1.578 59.630 58.100 -0.080 0.000 1.182 288 Y CB -0.295 38.145 38.460 -0.034 0.000 0.979 288 Y HN 0.106 nan 8.280 nan 0.000 0.521 289 K N 0.870 121.265 120.400 -0.008 0.000 2.103 289 K HA -0.125 4.203 4.320 0.013 0.000 0.204 289 K C 1.979 178.475 176.600 -0.173 0.000 1.052 289 K CA 1.366 57.599 56.287 -0.090 0.000 0.945 289 K CB -0.215 32.226 32.500 -0.099 0.000 0.722 289 K HN 0.008 nan 8.250 nan 0.000 0.443 290 K N 0.385 120.604 120.400 -0.303 0.000 2.097 290 K HA -0.135 4.192 4.320 0.013 0.000 0.206 290 K C 1.882 178.367 176.600 -0.192 0.000 1.049 290 K CA 1.470 57.564 56.287 -0.322 0.000 0.933 290 K CB 0.055 32.256 32.500 -0.498 0.000 0.717 290 K HN 0.348 nan 8.250 nan 0.000 0.442 291 Q N -0.576 119.119 119.800 -0.174 0.000 2.403 291 Q HA 0.008 4.355 4.340 0.013 0.000 0.203 291 Q C 0.114 176.051 176.000 -0.104 0.000 0.932 291 Q CA 0.508 56.229 55.803 -0.137 0.000 0.945 291 Q CB 0.294 28.932 28.738 -0.166 0.000 1.045 291 Q HN 0.528 nan 8.270 nan 0.000 0.511 292 G N 0.474 109.218 108.800 -0.093 0.000 2.225 292 G HA2 -0.211 3.757 3.960 0.013 0.000 0.264 292 G HA3 -0.211 3.757 3.960 0.013 0.000 0.264 292 G C -0.397 174.473 174.900 -0.050 0.000 1.060 292 G CA 0.309 45.366 45.100 -0.071 0.000 0.833 292 G HN 0.216 nan 8.290 nan 0.000 0.498 293 V N 0.829 120.730 119.914 -0.021 0.000 2.409 293 V HA 0.545 4.673 4.120 0.013 0.000 0.291 293 V C 0.925 177.078 176.094 0.098 0.000 1.020 293 V CA -0.399 61.929 62.300 0.046 0.000 0.848 293 V CB 1.674 33.532 31.823 0.057 0.000 0.990 293 V HN 0.465 nan 8.190 nan 0.000 0.430 294 S N 5.179 120.886 115.700 0.013 0.000 2.558 294 S HA 0.463 4.940 4.470 0.013 0.000 0.291 294 S C -0.205 174.385 174.600 -0.016 0.000 1.306 294 S CA 0.333 58.459 58.200 -0.123 0.000 1.056 294 S CB 0.285 63.281 63.200 -0.339 0.000 0.836 294 S HN 0.668 nan 8.310 nan 0.000 0.504 295 I N 1.783 122.281 120.570 -0.119 0.000 3.021 295 I HA 0.635 4.812 4.170 0.013 0.000 0.305 295 I C -1.674 174.433 176.117 -0.017 0.000 1.434 295 I CA -0.690 60.613 61.300 0.004 0.000 0.969 295 I CB 1.813 39.780 38.000 -0.056 0.000 1.328 295 I HN 0.468 nan 8.210 nan 0.000 0.486 296 V N 5.441 125.437 119.914 0.136 0.000 2.760 296 V HA 0.505 4.632 4.120 0.013 0.000 0.309 296 V C -1.410 174.752 176.094 0.112 0.000 1.077 296 V CA -0.405 61.986 62.300 0.151 0.000 0.910 296 V CB 2.048 34.085 31.823 0.356 0.000 1.008 296 V HN 0.815 nan 8.190 nan 0.000 0.424 297 D N 5.378 125.813 120.400 0.059 0.000 2.313 297 D HA 0.129 4.777 4.640 0.013 0.000 0.247 297 D C 1.060 177.344 176.300 -0.027 0.000 1.094 297 D CA -0.112 53.887 54.000 -0.001 0.000 0.925 297 D CB 0.872 41.635 40.800 -0.063 0.000 1.188 297 D HN 0.840 nan 8.370 nan 0.000 0.430 298 H N 1.241 120.252 119.070 -0.099 0.000 2.457 298 H HA -0.169 4.394 4.556 0.012 0.000 0.297 298 H C 0.893 176.109 175.328 -0.188 0.000 1.092 298 H CA 1.440 57.384 56.048 -0.174 0.000 1.309 298 H CB -0.821 28.779 29.762 -0.271 0.000 1.382 298 H HN 0.605 nan 8.280 nan 0.000 0.535 299 H N 0.683 119.630 119.070 -0.205 0.000 2.333 299 H HA -0.025 4.539 4.556 0.012 0.000 0.302 299 H C 2.196 177.548 175.328 0.039 0.000 1.075 299 H CA 2.013 58.023 56.048 -0.064 0.000 1.348 299 H CB 0.130 29.813 29.762 -0.131 0.000 1.393 299 H HN 0.306 nan 8.280 nan 0.000 0.509 300 T N 0.527 115.163 114.554 0.136 0.000 2.777 300 T HA -0.154 4.204 4.350 0.013 0.000 0.266 300 T C 2.364 177.180 174.700 0.192 0.000 1.040 300 T CA 1.032 63.223 62.100 0.152 0.000 1.141 300 T CB -0.497 68.451 68.868 0.133 0.000 0.868 300 T HN 0.465 nan 8.240 nan 0.000 0.444 301 A N 1.857 124.792 122.820 0.191 0.000 1.859 301 A HA 0.030 4.358 4.320 0.013 0.000 0.217 301 A C 2.702 180.427 177.584 0.236 0.000 1.198 301 A CA 2.166 54.336 52.037 0.221 0.000 0.629 301 A CB -1.372 17.731 19.000 0.172 0.000 0.830 301 A HN 0.518 nan 8.150 nan 0.000 0.446 302 A N -1.084 121.867 122.820 0.218 0.000 1.908 302 A HA -0.146 4.181 4.320 0.013 0.000 0.218 302 A C 2.498 180.327 177.584 0.409 0.000 1.181 302 A CA 2.364 54.600 52.037 0.332 0.000 0.627 302 A CB -1.047 18.124 19.000 0.284 0.000 0.818 302 A HN 0.593 nan 8.150 nan 0.000 0.445 303 S N -0.938 114.923 115.700 0.267 0.000 2.382 303 S HA -0.213 4.264 4.470 0.013 0.000 0.228 303 S C 2.129 176.817 174.600 0.147 0.000 1.027 303 S CA 1.706 60.008 58.200 0.170 0.000 0.991 303 S CB -0.330 62.953 63.200 0.138 0.000 0.823 303 S HN 0.701 nan 8.310 nan 0.000 0.469 304 Q N -1.016 118.901 119.800 0.195 0.000 2.123 304 Q HA -0.019 4.328 4.340 0.013 0.000 0.199 304 Q C 1.790 177.882 176.000 0.154 0.000 0.966 304 Q CA 1.245 57.137 55.803 0.148 0.000 0.845 304 Q CB -0.236 28.619 28.738 0.195 0.000 0.907 304 Q HN 0.647 nan 8.270 nan 0.000 0.439 305 F N 2.050 122.064 119.950 0.106 0.000 2.146 305 F HA -0.162 4.372 4.527 0.012 0.000 0.298 305 F C 2.201 178.157 175.800 0.260 0.000 1.096 305 F CA 1.422 59.511 58.000 0.148 0.000 1.275 305 F CB -0.082 39.011 39.000 0.155 0.000 1.008 305 F HN -0.149 nan 8.300 nan 0.000 0.480 306 K N 0.228 120.734 120.400 0.176 0.000 2.074 306 K HA -0.291 4.037 4.320 0.013 0.000 0.209 306 K C 2.418 178.948 176.600 -0.116 0.000 1.048 306 K CA 1.850 58.067 56.287 -0.117 0.000 0.926 306 K CB -0.301 31.893 32.500 -0.510 0.000 0.713 306 K HN 0.193 nan 8.250 nan 0.000 0.444 307 R N -0.401 120.065 120.500 -0.056 0.000 2.152 307 R HA -0.132 4.215 4.340 0.013 0.000 0.232 307 R C 2.106 178.378 176.300 -0.047 0.000 1.117 307 R CA 1.343 57.413 56.100 -0.049 0.000 0.981 307 R CB -0.345 29.943 30.300 -0.021 0.000 0.870 307 R HN 0.287 nan 8.270 nan 0.000 0.451 308 F N 1.532 121.342 119.950 -0.233 0.000 2.084 308 F HA -0.120 4.414 4.527 0.013 0.000 0.296 308 F C 1.648 177.285 175.800 -0.272 0.000 1.111 308 F CA 1.788 59.634 58.000 -0.257 0.000 1.224 308 F CB -0.245 38.562 39.000 -0.321 0.000 0.991 308 F HN 0.045 nan 8.300 nan 0.000 0.471 309 E N 0.211 120.182 120.200 -0.380 0.000 2.114 309 E HA -0.283 4.075 4.350 0.013 0.000 0.199 309 E C 2.048 178.472 176.600 -0.293 0.000 1.008 309 E CA 1.944 58.120 56.400 -0.374 0.000 0.810 309 E CB -0.447 29.142 29.700 -0.185 0.000 0.739 309 E HN 0.639 nan 8.360 nan 0.000 0.456 310 E N 0.907 120.983 120.200 -0.207 0.000 2.051 310 E HA -0.208 4.149 4.350 0.013 0.000 0.192 310 E C 2.254 178.753 176.600 -0.170 0.000 0.991 310 E CA 0.935 57.244 56.400 -0.151 0.000 0.799 310 E CB -0.115 29.523 29.700 -0.103 0.000 0.748 310 E HN 0.301 nan 8.360 nan 0.000 0.449 311 Q N 0.442 120.128 119.800 -0.190 0.000 2.124 311 Q HA -0.176 4.171 4.340 0.013 0.000 0.202 311 Q C 2.098 177.962 176.000 -0.227 0.000 0.977 311 Q CA 0.935 56.641 55.803 -0.161 0.000 0.850 311 Q CB 0.066 28.746 28.738 -0.096 0.000 0.901 311 Q HN 0.186 nan 8.270 nan 0.000 0.429 312 E N 0.493 120.442 120.200 -0.419 0.000 2.153 312 E HA -0.202 4.156 4.350 0.013 0.000 0.194 312 E C 1.747 178.195 176.600 -0.254 0.000 0.988 312 E CA 0.993 57.133 56.400 -0.433 0.000 0.811 312 E CB 0.083 29.366 29.700 -0.694 0.000 0.746 312 E HN 0.279 nan 8.360 nan 0.000 0.466 313 E N 1.188 121.263 120.200 -0.209 0.000 2.112 313 E HA -0.130 4.228 4.350 0.013 0.000 0.190 313 E C 1.900 178.439 176.600 -0.103 0.000 0.979 313 E CA 1.055 57.373 56.400 -0.136 0.000 0.814 313 E CB -0.062 29.569 29.700 -0.115 0.000 0.762 313 E HN 0.271 nan 8.360 nan 0.000 0.460 314 E N -0.549 119.591 120.200 -0.100 0.000 2.153 314 E HA -0.153 4.204 4.350 0.013 0.000 0.194 314 E C 1.524 178.090 176.600 -0.056 0.000 0.988 314 E CA 1.027 57.386 56.400 -0.067 0.000 0.811 314 E CB -0.148 29.518 29.700 -0.058 0.000 0.746 314 E HN 0.299 nan 8.360 nan 0.000 0.466 315 A N -0.238 122.541 122.820 -0.068 0.000 2.208 315 A HA 0.225 4.552 4.320 0.013 0.000 0.209 315 A C 1.718 179.269 177.584 -0.055 0.000 1.161 315 A CA 0.979 52.988 52.037 -0.047 0.000 0.782 315 A CB -0.204 18.774 19.000 -0.037 0.000 0.816 315 A HN 0.469 nan 8.150 nan 0.000 0.477 316 G N -1.021 107.736 108.800 -0.072 0.000 2.157 316 G HA2 -0.234 3.733 3.960 0.013 0.000 0.248 316 G HA3 -0.234 3.733 3.960 0.013 0.000 0.248 316 G C 0.245 175.099 174.900 -0.076 0.000 0.979 316 G CA 0.191 45.252 45.100 -0.065 0.000 0.650 316 G HN 0.583 nan 8.290 nan 0.000 0.529 317 R N 0.151 120.586 120.500 -0.107 0.000 2.349 317 R HA 0.496 4.843 4.340 0.013 0.000 0.299 317 R C 0.075 176.303 176.300 -0.120 0.000 1.027 317 R CA -0.728 55.301 56.100 -0.118 0.000 0.958 317 R CB 0.685 30.888 30.300 -0.161 0.000 1.047 317 R HN 0.022 nan 8.270 nan 0.000 0.468 318 K N 1.747 122.095 120.400 -0.087 0.000 2.355 318 K HA 0.127 4.455 4.320 0.013 0.000 0.270 318 K C -0.441 176.117 176.600 -0.070 0.000 1.003 318 K CA -0.203 56.045 56.287 -0.066 0.000 0.957 318 K CB 0.356 32.833 32.500 -0.039 0.000 0.939 318 K HN 0.292 nan 8.250 nan 0.000 0.482 319 L N 1.518 122.715 121.223 -0.043 0.000 2.325 319 L HA 0.566 4.914 4.340 0.013 0.000 0.278 319 L C -0.650 176.275 176.870 0.091 0.000 1.023 319 L CA 0.072 54.913 54.840 0.002 0.000 0.811 319 L CB 1.682 43.737 42.059 -0.008 0.000 1.249 319 L HN 0.815 nan 8.230 nan 0.000 0.431 320 T N 1.203 115.838 114.554 0.135 0.000 2.876 320 T HA 0.953 5.311 4.350 0.013 0.000 0.289 320 T C -0.278 174.548 174.700 0.210 0.000 1.014 320 T CA -0.364 61.827 62.100 0.151 0.000 0.986 320 T CB 1.695 70.606 68.868 0.071 0.000 1.021 320 T HN 0.993 nan 8.240 nan 0.000 0.458 321 G N 0.415 109.346 108.800 0.218 0.000 2.673 321 G HA2 0.508 4.475 3.960 0.013 0.000 0.292 321 G HA3 0.508 4.475 3.960 0.013 0.000 0.292 321 G C -2.106 172.836 174.900 0.070 0.000 1.450 321 G CA -0.733 44.421 45.100 0.089 0.000 0.837 321 G HN 0.714 nan 8.290 nan 0.000 0.505 322 D N 0.357 120.723 120.400 -0.057 0.000 2.462 322 D HA 0.157 4.804 4.640 0.013 0.000 0.249 322 D C 0.788 177.143 176.300 0.091 0.000 1.117 322 D CA -0.925 53.097 54.000 0.036 0.000 0.900 322 D CB 0.700 41.462 40.800 -0.064 0.000 1.039 322 D HN 0.405 nan 8.370 nan 0.000 0.516 323 W N 2.951 124.253 121.300 0.003 0.000 2.305 323 W HA -0.315 4.353 4.660 0.013 0.000 0.308 323 W C 2.184 178.732 176.519 0.049 0.000 1.226 323 W CA 2.661 60.029 57.345 0.038 0.000 1.253 323 W CB -0.099 29.459 29.460 0.163 0.000 1.146 323 W HN 0.473 nan 8.180 nan 0.000 0.507 324 T N -3.721 111.114 114.554 0.469 0.000 3.051 324 T HA -0.225 4.133 4.350 0.013 0.000 0.269 324 T C 1.168 175.997 174.700 0.216 0.000 1.127 324 T CA 1.317 63.633 62.100 0.360 0.000 1.107 324 T CB -0.607 68.496 68.868 0.392 0.000 0.898 324 T HN 0.322 nan 8.240 nan 0.000 0.517 325 W N -0.331 120.920 121.300 -0.082 0.000 2.865 325 W HA 0.558 5.225 4.660 0.012 0.000 0.300 325 W C 1.709 178.087 176.519 -0.234 0.000 1.096 325 W CA -0.753 56.518 57.345 -0.124 0.000 1.524 325 W CB 0.277 29.691 29.460 -0.077 0.000 0.991 325 W HN 0.156 nan 8.180 nan 0.000 0.571 326 L N 0.749 121.896 121.223 -0.126 0.000 2.162 326 L HA 0.065 4.412 4.340 0.013 0.000 0.205 326 L C 1.243 177.880 176.870 -0.387 0.000 1.086 326 L CA 0.428 55.051 54.840 -0.362 0.000 0.778 326 L CB -0.596 41.114 42.059 -0.583 0.000 0.928 326 L HN -0.171 nan 8.230 nan 0.000 0.446 327 I N -0.566 119.726 120.570 -0.463 0.000 2.648 327 I HA 0.193 4.370 4.170 0.013 0.000 0.284 327 I C -2.086 173.844 176.117 -0.311 0.000 1.153 327 I CA -1.784 59.250 61.300 -0.443 0.000 1.426 327 I CB -0.006 37.608 38.000 -0.644 0.000 1.381 327 I HN -0.148 nan 8.210 nan 0.000 0.571 328 P HA 0.212 nan 4.420 nan 0.000 0.274 328 P C -2.214 174.904 177.300 -0.302 0.000 1.231 328 P CA -1.540 61.394 63.100 -0.277 0.000 0.790 328 P CB 0.345 31.865 31.700 -0.300 0.000 0.951 329 P HA 0.101 nan 4.420 nan 0.000 0.245 329 P C 0.169 177.310 177.300 -0.266 0.000 1.212 329 P CA 0.921 63.867 63.100 -0.256 0.000 0.774 329 P CB 0.402 31.962 31.700 -0.234 0.000 0.999 330 I N -0.278 120.067 120.570 -0.375 0.000 2.447 330 I HA 0.109 4.286 4.170 0.013 0.000 0.287 330 I C 0.265 176.183 176.117 -0.332 0.000 1.023 330 I CA -0.644 60.443 61.300 -0.354 0.000 1.083 330 I CB 1.269 39.007 38.000 -0.436 0.000 1.245 330 I HN -0.177 nan 8.210 nan 0.000 0.434 331 S N 6.364 121.961 115.700 -0.171 0.000 3.608 331 S HA -0.085 4.393 4.470 0.013 0.000 0.382 331 S C -1.213 173.304 174.600 -0.139 0.000 0.945 331 S CA 0.216 58.360 58.200 -0.094 0.000 1.256 331 S CB -0.939 62.312 63.200 0.086 0.000 0.913 331 S HN 0.651 nan 8.310 nan 0.000 0.518 332 P HA -0.078 nan 4.420 nan 0.000 0.217 332 P C 1.190 178.261 177.300 -0.382 0.000 1.150 332 P CA 1.514 64.452 63.100 -0.269 0.000 0.832 332 P CB -0.036 31.517 31.700 -0.245 0.000 0.787 333 A N -0.381 121.998 122.820 -0.736 0.000 2.255 333 A HA 0.272 4.600 4.320 0.013 0.000 0.206 333 A C 2.092 179.607 177.584 -0.115 0.000 1.193 333 A CA 1.036 52.590 52.037 -0.805 0.000 0.794 333 A CB -1.016 17.443 19.000 -0.901 0.000 0.794 333 A HN 0.259 nan 8.150 nan 0.000 0.481 334 A N -0.528 122.288 122.820 -0.008 0.000 2.252 334 A HA 0.333 4.660 4.320 0.013 0.000 0.213 334 A C 1.287 179.017 177.584 0.243 0.000 1.188 334 A CA 0.995 53.128 52.037 0.160 0.000 0.863 334 A CB -0.256 18.882 19.000 0.229 0.000 0.893 334 A HN 0.546 nan 8.150 nan 0.000 0.495 335 T N -2.817 111.856 114.554 0.199 0.000 2.895 335 T HA 0.381 4.739 4.350 0.013 0.000 0.283 335 T C 1.061 175.946 174.700 0.308 0.000 1.014 335 T CA 0.118 62.375 62.100 0.262 0.000 1.037 335 T CB 0.830 69.794 68.868 0.159 0.000 1.006 335 T HN 0.441 nan 8.240 nan 0.000 0.468 336 H N 2.311 121.550 119.070 0.282 0.000 2.456 336 H HA -0.047 4.516 4.556 0.012 0.000 0.296 336 H C 1.674 177.220 175.328 0.364 0.000 1.079 336 H CA 1.378 57.630 56.048 0.340 0.000 1.322 336 H CB -0.602 29.322 29.762 0.270 0.000 1.388 336 H HN 0.709 nan 8.280 nan 0.000 0.538 337 I N 0.288 120.596 120.570 -0.437 0.000 2.185 337 I HA -0.300 3.877 4.170 0.013 0.000 0.246 337 I C 2.612 178.818 176.117 0.148 0.000 1.088 337 I CA 1.892 63.109 61.300 -0.138 0.000 1.347 337 I CB -0.663 37.220 38.000 -0.195 0.000 1.041 337 I HN 0.111 nan 8.210 nan 0.000 0.415 338 F N 1.552 121.443 119.950 -0.099 0.000 2.095 338 F HA -0.271 4.264 4.527 0.012 0.000 0.298 338 F C 2.430 178.412 175.800 0.304 0.000 1.104 338 F CA 2.003 60.000 58.000 -0.005 0.000 1.232 338 F CB -0.414 38.412 39.000 -0.290 0.000 0.987 338 F HN 0.111 nan 8.300 nan 0.000 0.475 339 H N -0.736 118.592 119.070 0.430 0.000 2.555 339 H HA 0.076 4.640 4.556 0.013 0.000 0.269 339 H C 0.711 176.120 175.328 0.136 0.000 0.988 339 H CA 0.399 56.602 56.048 0.258 0.000 1.178 339 H CB -0.042 29.890 29.762 0.284 0.000 1.373 339 H HN 0.303 nan 8.280 nan 0.000 0.588 340 R N -0.016 120.623 120.500 0.232 0.000 3.006 340 R HA 0.602 4.949 4.340 0.013 0.000 0.235 340 R C -0.672 175.573 176.300 -0.092 0.000 1.362 340 R CA -0.746 55.372 56.100 0.030 0.000 1.067 340 R CB 1.165 31.446 30.300 -0.031 0.000 1.396 340 R HN 0.045 nan 8.270 nan 0.000 0.504 341 S N -0.969 114.548 115.700 -0.305 0.000 2.599 341 S HA 0.614 5.092 4.470 0.013 0.000 0.294 341 S C -1.255 173.039 174.600 -0.510 0.000 1.094 341 S CA -0.820 57.201 58.200 -0.298 0.000 0.931 341 S CB 1.061 64.137 63.200 -0.206 0.000 1.093 341 S HN 0.538 nan 8.310 nan 0.000 0.488 342 Y N -0.217 120.145 120.300 0.104 0.000 2.512 342 Y HA 0.484 5.041 4.550 0.013 0.000 0.348 342 Y C -0.514 175.427 175.900 0.068 0.000 0.990 342 Y CA -1.004 57.167 58.100 0.119 0.000 1.033 342 Y CB 1.427 40.002 38.460 0.193 0.000 1.259 342 Y HN 0.773 nan 8.280 nan 0.000 0.461 343 D N 1.536 122.053 120.400 0.194 0.000 2.393 343 D HA 0.031 4.679 4.640 0.013 0.000 0.232 343 D C -0.234 176.134 176.300 0.114 0.000 1.192 343 D CA -0.060 54.006 54.000 0.110 0.000 0.882 343 D CB 0.250 41.090 40.800 0.066 0.000 1.038 343 D HN 0.454 nan 8.370 nan 0.000 0.499 344 N N 2.627 121.383 118.700 0.093 0.000 3.210 344 N HA 0.035 4.782 4.740 0.013 0.000 0.314 344 N C -1.167 174.361 175.510 0.030 0.000 1.291 344 N CA -0.089 52.997 53.050 0.060 0.000 1.202 344 N CB -0.102 38.416 38.487 0.053 0.000 1.475 344 N HN 0.105 nan 8.380 nan 0.000 0.554 345 S N 1.401 117.119 115.700 0.031 0.000 2.462 345 S HA 0.397 4.875 4.470 0.013 0.000 0.294 345 S C 0.079 174.685 174.600 0.011 0.000 1.144 345 S CA -0.798 57.415 58.200 0.021 0.000 1.088 345 S CB 0.993 64.207 63.200 0.023 0.000 1.009 345 S HN 0.185 nan 8.310 nan 0.000 0.484 346 I N 3.624 124.206 120.570 0.021 0.000 2.396 346 I HA 0.245 4.423 4.170 0.013 0.000 0.289 346 I C -0.169 175.974 176.117 0.043 0.000 1.056 346 I CA -0.147 61.170 61.300 0.028 0.000 1.365 346 I CB 0.083 38.143 38.000 0.100 0.000 1.407 346 I HN 0.252 nan 8.210 nan 0.000 0.509 347 V N 7.639 127.564 119.914 0.017 0.000 2.487 347 V HA 0.356 4.483 4.120 0.013 0.000 0.298 347 V C 0.241 176.351 176.094 0.027 0.000 1.028 347 V CA -1.005 61.309 62.300 0.024 0.000 0.860 347 V CB 2.124 33.945 31.823 -0.002 0.000 0.991 347 V HN 0.641 nan 8.190 nan 0.000 0.427 348 K N 5.467 125.909 120.400 0.069 0.000 2.098 348 K HA 0.501 4.829 4.320 0.013 0.000 0.261 348 K C -2.422 174.208 176.600 0.050 0.000 0.987 348 K CA -1.581 54.750 56.287 0.073 0.000 0.916 348 K CB 1.036 33.605 32.500 0.116 0.000 1.039 348 K HN 0.442 nan 8.250 nan 0.000 0.455 349 P HA 0.007 nan 4.420 nan 0.000 0.269 349 P C -0.906 176.306 177.300 -0.147 0.000 1.215 349 P CA -0.020 63.032 63.100 -0.080 0.000 0.780 349 P CB 0.716 32.325 31.700 -0.153 0.000 0.898 350 N N 0.253 118.814 118.700 -0.231 0.000 3.116 350 N HA 0.242 4.989 4.740 0.013 0.000 0.244 350 N C -1.539 173.571 175.510 -0.668 0.000 1.485 350 N CA -0.381 52.397 53.050 -0.453 0.000 0.884 350 N CB 1.177 39.333 38.487 -0.552 0.000 1.415 350 N HN 0.239 nan 8.380 nan 0.000 0.524 351 Y N 0.523 120.528 120.300 -0.491 0.000 2.360 351 Y HA 0.560 5.117 4.550 0.012 0.000 0.337 351 Y C -0.399 175.168 175.900 -0.554 0.000 1.039 351 Y CA -0.334 57.594 58.100 -0.287 0.000 1.109 351 Y CB 0.994 39.364 38.460 -0.150 0.000 1.201 351 Y HN 0.287 nan 8.280 nan 0.000 0.458 352 F N 0.722 120.745 119.950 0.122 0.000 2.593 352 F HA 0.469 5.004 4.527 0.012 0.000 0.320 352 F C -0.812 175.087 175.800 0.164 0.000 1.060 352 F CA -1.438 56.582 58.000 0.033 0.000 0.940 352 F CB 1.035 40.058 39.000 0.038 0.000 1.268 352 F HN 0.261 nan 8.300 nan 0.000 0.475 353 Y N 1.486 121.953 120.300 0.277 0.000 2.326 353 Y HA 0.371 4.928 4.550 0.012 0.000 0.333 353 Y C 0.171 176.170 175.900 0.165 0.000 1.240 353 Y CA -1.222 56.987 58.100 0.182 0.000 1.365 353 Y CB 0.564 39.097 38.460 0.123 0.000 1.289 353 Y HN 0.467 nan 8.280 nan 0.000 0.548 354 Q N 0.354 120.322 119.800 0.281 0.000 2.456 354 Q HA 0.435 4.783 4.340 0.013 0.000 0.283 354 Q C -1.615 174.416 176.000 0.052 0.000 1.084 354 Q CA -1.184 54.711 55.803 0.153 0.000 0.801 354 Q CB 2.137 30.963 28.738 0.146 0.000 1.434 354 Q HN 0.448 nan 8.270 nan 0.000 0.419 355 D N 1.894 122.292 120.400 -0.003 0.000 2.425 355 D HA 0.094 4.741 4.640 0.013 0.000 0.247 355 D C -0.470 175.724 176.300 -0.177 0.000 1.147 355 D CA 0.203 54.150 54.000 -0.087 0.000 0.879 355 D CB 0.911 41.663 40.800 -0.080 0.000 1.179 355 D HN 0.280 nan 8.370 nan 0.000 0.456 356 K N 3.248 123.461 120.400 -0.312 0.000 2.412 356 K HA 0.053 4.380 4.320 0.013 0.000 0.281 356 K C -1.503 174.726 176.600 -0.618 0.000 1.027 356 K CA -1.058 54.882 56.287 -0.578 0.000 0.989 356 K CB 0.687 32.613 32.500 -0.956 0.000 0.935 356 K HN 0.152 nan 8.250 nan 0.000 0.475 357 P HA -0.137 nan 4.420 nan 0.000 0.216 357 P C -0.259 176.628 177.300 -0.688 0.000 1.153 357 P CA 1.106 63.825 63.100 -0.635 0.000 0.844 357 P CB 0.028 31.177 31.700 -0.919 0.000 0.787 358 Y N -0.946 118.809 120.300 -0.908 0.000 2.240 358 Y HA 0.359 4.917 4.550 0.012 0.000 0.341 358 Y C 0.864 176.589 175.900 -0.292 0.000 1.326 358 Y CA -1.451 56.318 58.100 -0.552 0.000 1.569 358 Y CB -0.418 37.768 38.460 -0.456 0.000 1.426 358 Y HN -0.070 nan 8.280 nan 0.000 0.587 359 E N 0.000 120.132 120.200 -0.113 0.000 2.725 359 E HA 0.000 4.358 4.350 0.013 0.000 0.291 359 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 359 E CB 0.000 29.537 29.700 -0.272 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440