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 3i69_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.036 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 E N 0.800 121.023 120.200 0.039 0.000 2.561 3 E HA 0.506 4.859 4.350 0.004 0.000 0.254 3 E C -0.381 176.253 176.600 0.058 0.000 1.213 3 E CA -0.508 55.917 56.400 0.042 0.000 0.995 3 E CB 0.430 30.152 29.700 0.037 0.000 1.233 3 E HN 0.510 nan 8.360 nan 0.000 0.556 4 K N 1.328 121.761 120.400 0.056 0.000 2.326 4 K HA 0.207 4.529 4.320 0.004 0.000 0.275 4 K C -2.308 174.348 176.600 0.093 0.000 1.018 4 K CA -1.504 54.828 56.287 0.076 0.000 0.962 4 K CB 0.061 32.595 32.500 0.057 0.000 0.953 4 K HN 0.232 nan 8.250 nan 0.000 0.475 5 P HA -0.052 nan 4.420 nan 0.000 0.265 5 P C -1.082 176.284 177.300 0.110 0.000 1.193 5 P CA 0.199 63.372 63.100 0.122 0.000 0.765 5 P CB 0.443 32.228 31.700 0.142 0.000 0.823 6 K N 3.354 123.792 120.400 0.063 0.000 2.425 6 K HA 0.355 4.677 4.320 0.004 0.000 0.259 6 K C -1.298 175.268 176.600 -0.056 0.000 0.978 6 K CA -0.724 55.561 56.287 -0.004 0.000 0.883 6 K CB 0.431 32.920 32.500 -0.018 0.000 1.110 6 K HN 0.214 nan 8.250 nan 0.000 0.436 7 L N 5.188 126.352 121.223 -0.098 0.000 2.260 7 L HA 0.255 4.597 4.340 0.004 0.000 0.289 7 L C -0.046 176.735 176.870 -0.149 0.000 1.057 7 L CA -0.156 54.633 54.840 -0.086 0.000 0.811 7 L CB 0.813 42.807 42.059 -0.108 0.000 1.184 7 L HN 0.517 nan 8.230 nan 0.000 0.429 8 H N 4.637 123.734 119.070 0.044 0.000 2.641 8 H HA 0.369 4.927 4.556 0.003 0.000 0.295 8 H C -1.091 174.329 175.328 0.154 0.000 1.070 8 H CA -0.052 56.042 56.048 0.076 0.000 1.257 8 H CB 1.099 30.914 29.762 0.088 0.000 1.393 8 H HN 0.532 nan 8.280 nan 0.000 0.464 9 Y N 2.055 122.388 120.300 0.055 0.000 0.000 9 Y HA 0.207 4.760 4.550 0.004 0.000 0.000 9 Y C -1.037 174.908 175.900 0.074 0.000 0.000 9 Y CA -1.558 56.493 58.100 -0.082 0.000 0.000 9 Y CB 0.955 39.361 38.460 -0.091 0.000 0.000 9 Y HN 0.324 nan 8.280 nan 0.000 0.000 10 F N 1.496 121.265 119.950 -0.303 0.000 2.496 10 F HA 0.138 4.667 4.527 0.004 0.000 0.344 10 F C 1.049 176.986 175.800 0.228 0.000 1.155 10 F CA -0.319 57.631 58.000 -0.083 0.000 1.302 10 F CB 0.243 39.078 39.000 -0.275 0.000 1.159 10 F HN 0.378 nan 8.300 nan 0.000 0.595 11 N N 1.672 120.517 118.700 0.243 0.000 2.744 11 N HA 0.318 5.060 4.740 0.004 0.000 0.290 11 N C -0.331 175.248 175.510 0.116 0.000 1.206 11 N CA 0.246 53.217 53.050 -0.132 0.000 1.119 11 N CB -0.435 37.614 38.487 -0.729 0.000 1.449 11 N HN 0.877 nan 8.380 nan 0.000 0.514 12 G N 1.418 110.419 108.800 0.335 0.000 2.356 12 G HA2 0.149 4.112 3.960 0.004 0.000 0.294 12 G HA3 0.149 4.112 3.960 0.004 0.000 0.294 12 G C 0.352 175.508 174.900 0.426 0.000 1.423 12 G CA -0.669 44.647 45.100 0.360 0.000 0.806 12 G HN 0.323 nan 8.290 nan 0.000 0.527 13 R N -0.288 120.364 120.500 0.254 0.000 2.092 13 R HA 0.198 4.540 4.340 0.004 0.000 0.226 13 R C 2.294 178.758 176.300 0.274 0.000 1.140 13 R CA 1.932 58.147 56.100 0.191 0.000 0.910 13 R CB -0.948 29.342 30.300 -0.018 0.000 0.822 13 R HN 1.408 nan 8.270 nan 0.000 0.433 14 G N 0.512 109.520 108.800 0.347 0.000 2.661 14 G HA2 -0.408 3.555 3.960 0.004 0.000 0.327 14 G HA3 -0.408 3.555 3.960 0.004 0.000 0.327 14 G C 0.530 175.498 174.900 0.114 0.000 1.320 14 G CA 1.000 46.344 45.100 0.408 0.000 0.997 14 G HN 0.451 nan 8.290 nan 0.000 0.543 15 R N -0.717 119.764 120.500 -0.032 0.000 2.297 15 R HA 0.264 4.606 4.340 0.004 0.000 0.197 15 R C 2.369 178.452 176.300 -0.362 0.000 0.943 15 R CA 0.918 56.924 56.100 -0.157 0.000 1.038 15 R CB -0.031 30.248 30.300 -0.035 0.000 0.957 15 R HN 0.405 nan 8.270 nan 0.000 0.484 16 M N 0.316 119.520 119.600 -0.659 0.000 2.510 16 M HA 0.043 4.525 4.480 0.004 0.000 0.256 16 M C 1.670 177.880 176.300 -0.149 0.000 1.132 16 M CA 1.282 56.294 55.300 -0.479 0.000 1.105 16 M CB 0.403 32.600 32.600 -0.672 0.000 1.375 16 M HN -0.167 nan 8.290 nan 0.000 0.477 17 E N -0.178 120.012 120.200 -0.018 0.000 2.110 17 E HA -0.157 4.195 4.350 0.004 0.000 0.193 17 E C 1.832 178.587 176.600 0.259 0.000 0.988 17 E CA 1.921 58.440 56.400 0.199 0.000 0.804 17 E CB -0.163 29.712 29.700 0.291 0.000 0.745 17 E HN 0.640 nan 8.360 nan 0.000 0.458 18 S N -1.150 114.618 115.700 0.114 0.000 2.370 18 S HA -0.187 4.285 4.470 0.004 0.000 0.226 18 S C 2.151 176.807 174.600 0.093 0.000 1.033 18 S CA 1.602 59.848 58.200 0.076 0.000 1.011 18 S CB -0.971 62.173 63.200 -0.095 0.000 0.852 18 S HN 0.240 nan 8.310 nan 0.000 0.457 19 T N 2.347 116.900 114.554 -0.002 0.000 2.788 19 T HA -0.043 4.309 4.350 0.004 0.000 0.268 19 T C 1.969 176.580 174.700 -0.149 0.000 1.044 19 T CA 1.500 63.561 62.100 -0.065 0.000 1.139 19 T CB -0.261 68.536 68.868 -0.119 0.000 0.867 19 T HN 0.487 nan 8.240 nan 0.000 0.454 20 R N -0.364 120.064 120.500 -0.119 0.000 2.066 20 R HA -0.067 4.275 4.340 0.004 0.000 0.232 20 R C 2.287 178.411 176.300 -0.294 0.000 1.131 20 R CA 1.462 57.439 56.100 -0.206 0.000 0.955 20 R CB -0.384 29.992 30.300 0.127 0.000 0.851 20 R HN 0.394 nan 8.270 nan 0.000 0.432 21 W N 0.887 121.990 121.300 -0.328 0.000 2.318 21 W HA -0.197 4.465 4.660 0.004 0.000 0.313 21 W C 2.083 178.338 176.519 -0.441 0.000 1.221 21 W CA 1.044 58.060 57.345 -0.547 0.000 1.266 21 W CB -0.513 28.860 29.460 -0.145 0.000 1.150 21 W HN 0.089 nan 8.180 nan 0.000 0.496 22 L N -0.422 120.802 121.223 0.002 0.000 2.072 22 L HA -0.079 4.263 4.340 0.004 0.000 0.205 22 L C 2.175 178.956 176.870 -0.149 0.000 1.079 22 L CA 1.700 56.515 54.840 -0.041 0.000 0.752 22 L CB -0.983 41.098 42.059 0.037 0.000 0.906 22 L HN -0.053 nan 8.230 nan 0.000 0.436 23 L N -0.661 120.454 121.223 -0.180 0.000 2.012 23 L HA -0.222 4.120 4.340 0.004 0.000 0.210 23 L C 2.656 179.434 176.870 -0.153 0.000 1.073 23 L CA 1.391 56.122 54.840 -0.183 0.000 0.748 23 L CB -0.928 41.039 42.059 -0.153 0.000 0.891 23 L HN 0.363 nan 8.230 nan 0.000 0.431 24 A N -0.217 122.487 122.820 -0.193 0.000 1.930 24 A HA -0.123 4.199 4.320 0.004 0.000 0.217 24 A C 2.512 179.943 177.584 -0.254 0.000 1.175 24 A CA 1.531 53.427 52.037 -0.236 0.000 0.627 24 A CB -0.698 17.962 19.000 -0.567 0.000 0.815 24 A HN 0.404 nan 8.150 nan 0.000 0.443 25 A N -0.292 122.359 122.820 -0.283 0.000 1.978 25 A HA 0.174 4.496 4.320 0.004 0.000 0.220 25 A C 2.222 179.727 177.584 -0.130 0.000 1.170 25 A CA 1.872 53.816 52.037 -0.155 0.000 0.636 25 A CB -0.679 18.274 19.000 -0.078 0.000 0.810 25 A HN 1.100 nan 8.150 nan 0.000 0.448 26 A N -1.904 120.803 122.820 -0.187 0.000 2.251 26 A HA 0.433 4.755 4.320 0.004 0.000 0.209 26 A C 1.681 179.130 177.584 -0.226 0.000 1.187 26 A CA 1.076 52.976 52.037 -0.229 0.000 0.823 26 A CB -0.888 17.854 19.000 -0.430 0.000 0.846 26 A HN 1.878 nan 8.150 nan 0.000 0.486 27 G N -1.107 107.594 108.800 -0.165 0.000 2.147 27 G HA2 -0.187 3.776 3.960 0.004 0.000 0.244 27 G HA3 -0.187 3.776 3.960 0.004 0.000 0.244 27 G C 0.046 174.876 174.900 -0.116 0.000 1.005 27 G CA 0.214 45.247 45.100 -0.111 0.000 0.713 27 G HN 0.851 nan 8.290 nan 0.000 0.515 28 V N 0.351 120.170 119.914 -0.159 0.000 2.407 28 V HA 0.428 4.551 4.120 0.004 0.000 0.278 28 V C 0.567 176.670 176.094 0.013 0.000 1.037 28 V CA -0.735 61.503 62.300 -0.102 0.000 0.900 28 V CB 1.618 33.311 31.823 -0.217 0.000 0.983 28 V HN 0.402 nan 8.190 nan 0.000 0.459 29 E N 4.493 124.689 120.200 -0.006 0.000 2.289 29 E HA 0.509 4.861 4.350 0.004 0.000 0.278 29 E C -0.816 175.797 176.600 0.022 0.000 1.032 29 E CA -0.110 56.245 56.400 -0.076 0.000 0.854 29 E CB 0.942 30.594 29.700 -0.080 0.000 1.046 29 E HN 0.614 nan 8.360 nan 0.000 0.409 30 F N -0.272 119.666 119.950 -0.021 0.000 2.664 30 F HA 0.619 5.148 4.527 0.003 0.000 0.329 30 F C -0.400 175.381 175.800 -0.032 0.000 1.090 30 F CA -1.229 56.758 58.000 -0.021 0.000 0.978 30 F CB 1.085 40.073 39.000 -0.020 0.000 1.378 30 F HN 0.222 nan 8.300 nan 0.000 0.495 31 E N -0.361 119.963 120.200 0.206 0.000 2.359 31 E HA 0.544 4.896 4.350 0.004 0.000 0.266 31 E C -1.681 174.960 176.600 0.069 0.000 0.920 31 E CA -1.167 55.265 56.400 0.053 0.000 0.788 31 E CB 2.765 32.450 29.700 -0.025 0.000 1.279 31 E HN 0.628 nan 8.360 nan 0.000 0.438 32 E N 0.944 121.062 120.200 -0.136 0.000 2.234 32 E HA 0.251 4.603 4.350 0.004 0.000 0.266 32 E C -1.160 175.070 176.600 -0.618 0.000 0.877 32 E CA -0.765 55.399 56.400 -0.392 0.000 0.758 32 E CB 2.455 31.804 29.700 -0.586 0.000 1.170 32 E HN 0.219 nan 8.360 nan 0.000 0.415 33 K N 3.834 123.908 120.400 -0.543 0.000 2.354 33 K HA 0.252 4.574 4.320 0.004 0.000 0.257 33 K C -1.214 175.248 176.600 -0.229 0.000 1.062 33 K CA -0.503 55.553 56.287 -0.387 0.000 0.971 33 K CB 0.225 32.532 32.500 -0.321 0.000 1.305 33 K HN 0.250 nan 8.250 nan 0.000 0.449 34 F N 4.609 124.598 119.950 0.065 0.000 2.504 34 F HA 0.181 4.710 4.527 0.003 0.000 0.369 34 F C 0.811 176.674 175.800 0.105 0.000 1.082 34 F CA -0.520 57.540 58.000 0.099 0.000 1.216 34 F CB 0.253 39.315 39.000 0.103 0.000 1.108 34 F HN 0.302 nan 8.300 nan 0.000 0.554 35 I N 5.561 126.318 120.570 0.313 0.000 2.578 35 I HA -0.027 4.145 4.170 0.004 0.000 0.286 35 I C 1.207 177.471 176.117 0.244 0.000 1.126 35 I CA 0.129 61.574 61.300 0.242 0.000 1.380 35 I CB 0.515 38.645 38.000 0.218 0.000 1.408 35 I HN 0.554 nan 8.210 nan 0.000 0.532 36 K N 4.012 124.516 120.400 0.174 0.000 2.352 36 K HA 0.146 4.468 4.320 0.004 0.000 0.194 36 K C 0.331 176.971 176.600 0.067 0.000 1.038 36 K CA 0.298 56.652 56.287 0.112 0.000 1.023 36 K CB 0.391 32.948 32.500 0.095 0.000 0.840 36 K HN 0.751 nan 8.250 nan 0.000 0.519 37 S N -2.281 113.465 115.700 0.077 0.000 2.625 37 S HA 0.553 5.025 4.470 0.004 0.000 0.271 37 S C 0.737 175.374 174.600 0.062 0.000 1.161 37 S CA -0.331 57.897 58.200 0.047 0.000 0.820 37 S CB 1.571 64.794 63.200 0.038 0.000 1.137 37 S HN -0.052 nan 8.310 nan 0.000 0.470 38 A N 0.611 123.458 122.820 0.046 0.000 1.978 38 A HA -0.068 4.254 4.320 0.004 0.000 0.220 38 A C 1.809 179.423 177.584 0.049 0.000 1.170 38 A CA 2.106 54.176 52.037 0.056 0.000 0.636 38 A CB -1.097 17.929 19.000 0.043 0.000 0.810 38 A HN 0.835 nan 8.150 nan 0.000 0.448 39 E N 0.399 120.622 120.200 0.037 0.000 2.072 39 E HA -0.119 4.233 4.350 0.004 0.000 0.191 39 E C 1.608 178.223 176.600 0.025 0.000 0.985 39 E CA 1.179 57.595 56.400 0.025 0.000 0.801 39 E CB -0.264 29.448 29.700 0.019 0.000 0.750 39 E HN 0.539 nan 8.360 nan 0.000 0.452 40 D N -0.064 120.361 120.400 0.042 0.000 2.133 40 D HA -0.178 4.464 4.640 0.004 0.000 0.195 40 D C 1.890 178.214 176.300 0.040 0.000 0.997 40 D CA 0.781 54.809 54.000 0.048 0.000 0.840 40 D CB -0.200 40.651 40.800 0.086 0.000 0.947 40 D HN 0.102 nan 8.370 nan 0.000 0.452 41 L N 1.245 122.505 121.223 0.062 0.000 2.005 41 L HA -0.127 4.215 4.340 0.004 0.000 0.207 41 L C 1.336 178.218 176.870 0.019 0.000 1.072 41 L CA 1.876 56.751 54.840 0.059 0.000 0.744 41 L CB -0.714 41.410 42.059 0.107 0.000 0.895 41 L HN -0.186 nan 8.230 nan 0.000 0.433 42 D N -0.549 119.863 120.400 0.019 0.000 2.221 42 D HA -0.220 4.422 4.640 0.004 0.000 0.204 42 D C 2.074 178.358 176.300 -0.026 0.000 0.982 42 D CA 1.277 55.278 54.000 0.002 0.000 0.857 42 D CB -0.099 40.705 40.800 0.007 0.000 0.934 42 D HN 0.300 nan 8.370 nan 0.000 0.475 43 K N 0.656 121.032 120.400 -0.040 0.000 2.057 43 K HA -0.043 4.279 4.320 0.004 0.000 0.206 43 K C 1.805 178.312 176.600 -0.156 0.000 1.050 43 K CA 0.920 57.157 56.287 -0.083 0.000 0.935 43 K CB -0.434 32.020 32.500 -0.078 0.000 0.715 43 K HN 0.145 nan 8.250 nan 0.000 0.439 44 L N 0.287 121.416 121.223 -0.156 0.000 2.027 44 L HA -0.105 4.237 4.340 0.004 0.000 0.206 44 L C 2.674 179.482 176.870 -0.104 0.000 1.074 44 L CA 1.455 56.160 54.840 -0.226 0.000 0.745 44 L CB -0.375 41.598 42.059 -0.142 0.000 0.898 44 L HN 0.189 nan 8.230 nan 0.000 0.433 45 R N -0.012 120.463 120.500 -0.043 0.000 2.115 45 R HA -0.251 4.091 4.340 0.004 0.000 0.239 45 R C 2.042 178.333 176.300 -0.015 0.000 1.133 45 R CA 2.330 58.423 56.100 -0.011 0.000 0.935 45 R CB -0.501 29.797 30.300 -0.003 0.000 0.853 45 R HN 0.292 nan 8.270 nan 0.000 0.433 46 N N 0.039 118.720 118.700 -0.030 0.000 2.457 46 N HA -0.096 4.646 4.740 0.004 0.000 0.180 46 N C 0.373 175.868 175.510 -0.024 0.000 1.050 46 N CA 0.842 53.877 53.050 -0.024 0.000 0.906 46 N CB 0.186 38.658 38.487 -0.025 0.000 0.968 46 N HN 0.119 nan 8.380 nan 0.000 0.445 47 D N -0.720 119.648 120.400 -0.054 0.000 2.349 47 D HA 0.172 4.814 4.640 0.004 0.000 0.224 47 D C 0.833 177.210 176.300 0.128 0.000 1.029 47 D CA 0.624 54.607 54.000 -0.027 0.000 0.879 47 D CB -0.271 40.389 40.800 -0.233 0.000 0.906 47 D HN 0.287 nan 8.370 nan 0.000 0.528 48 G N 0.428 109.287 108.800 0.098 0.000 2.198 48 G HA2 -0.356 3.606 3.960 0.004 0.000 0.257 48 G HA3 -0.356 3.606 3.960 0.004 0.000 0.257 48 G C 0.525 175.524 174.900 0.165 0.000 1.042 48 G CA 0.018 45.177 45.100 0.098 0.000 0.791 48 G HN 0.311 nan 8.290 nan 0.000 0.502 49 Y N -0.644 119.603 120.300 -0.088 0.000 2.523 49 Y HA 0.394 4.946 4.550 0.004 0.000 0.279 49 Y C 1.672 177.504 175.900 -0.113 0.000 1.139 49 Y CA 0.142 58.174 58.100 -0.113 0.000 1.296 49 Y CB 0.503 38.868 38.460 -0.158 0.000 1.045 49 Y HN 0.343 nan 8.280 nan 0.000 0.538 50 L N 0.042 121.295 121.223 0.050 0.000 2.353 50 L HA 0.242 4.584 4.340 0.004 0.000 0.270 50 L C 1.217 178.041 176.870 -0.077 0.000 1.003 50 L CA -0.187 54.655 54.840 0.003 0.000 0.862 50 L CB 1.409 43.488 42.059 0.033 0.000 1.221 50 L HN 0.084 nan 8.230 nan 0.000 0.430 51 M N 2.115 121.611 119.600 -0.174 0.000 2.144 51 M HA -0.149 4.334 4.480 0.004 0.000 0.260 51 M C 0.303 176.231 176.300 -0.620 0.000 1.067 51 M CA 2.346 57.380 55.300 -0.443 0.000 1.095 51 M CB 0.163 32.382 32.600 -0.636 0.000 1.365 51 M HN 0.485 nan 8.290 nan 0.000 0.406 52 F N 0.202 120.149 119.950 -0.005 0.000 2.805 52 F HA 0.282 4.811 4.527 0.004 0.000 0.317 52 F C 0.591 176.383 175.800 -0.013 0.000 1.146 52 F CA -0.353 57.642 58.000 -0.009 0.000 1.265 52 F CB -0.102 38.892 39.000 -0.011 0.000 0.992 52 F HN 0.232 nan 8.300 nan 0.000 0.511 53 Q N -1.059 118.794 119.800 0.089 0.000 2.362 53 Q HA -0.275 4.068 4.340 0.004 0.000 0.220 53 Q C -0.083 175.955 176.000 0.063 0.000 0.713 53 Q CA 0.987 56.825 55.803 0.057 0.000 1.345 53 Q CB -1.573 27.190 28.738 0.042 0.000 1.570 53 Q HN 0.553 nan 8.270 nan 0.000 0.701 54 Q N 0.514 120.374 119.800 0.099 0.000 2.365 54 Q HA 0.618 4.960 4.340 0.004 0.000 0.269 54 Q C -0.406 175.663 176.000 0.116 0.000 1.061 54 Q CA -0.567 55.295 55.803 0.099 0.000 0.816 54 Q CB 2.609 31.407 28.738 0.101 0.000 1.325 54 Q HN 0.184 nan 8.270 nan 0.000 0.446 55 V N -0.600 119.393 119.914 0.132 0.000 2.713 55 V HA 0.665 4.787 4.120 0.004 0.000 0.307 55 V C -2.369 173.866 176.094 0.236 0.000 1.052 55 V CA -2.273 60.123 62.300 0.160 0.000 0.967 55 V CB 0.762 32.658 31.823 0.121 0.000 1.019 55 V HN 0.640 nan 8.190 nan 0.000 0.459 56 P HA 0.263 nan 4.420 nan 0.000 0.269 56 P C -0.758 176.600 177.300 0.098 0.000 1.209 56 P CA -0.062 63.099 63.100 0.103 0.000 0.776 56 P CB 0.651 32.290 31.700 -0.101 0.000 0.876 57 M N 2.477 122.151 119.600 0.122 0.000 2.322 57 M HA 0.305 4.787 4.480 0.004 0.000 0.286 57 M C -2.056 174.340 176.300 0.160 0.000 1.111 57 M CA -0.889 54.477 55.300 0.110 0.000 0.941 57 M CB 2.373 35.021 32.600 0.081 0.000 1.671 57 M HN 0.013 nan 8.290 nan 0.000 0.470 58 V N 4.537 124.510 119.914 0.099 0.000 2.443 58 V HA 0.362 4.484 4.120 0.004 0.000 0.293 58 V C -0.411 175.725 176.094 0.071 0.000 1.021 58 V CA -0.739 61.615 62.300 0.091 0.000 0.848 58 V CB 1.984 33.825 31.823 0.031 0.000 0.998 58 V HN 0.773 nan 8.190 nan 0.000 0.424 59 E N 5.531 125.798 120.200 0.112 0.000 2.129 59 E HA 0.523 4.875 4.350 0.004 0.000 0.283 59 E C -0.629 175.996 176.600 0.040 0.000 1.080 59 E CA -0.013 56.419 56.400 0.053 0.000 0.867 59 E CB 1.794 31.549 29.700 0.091 0.000 1.056 59 E HN 0.563 nan 8.360 nan 0.000 0.404 60 I N 2.568 123.141 120.570 0.005 0.000 2.610 60 I HA 0.087 4.259 4.170 0.004 0.000 0.289 60 I C -1.235 174.890 176.117 0.013 0.000 1.163 60 I CA -0.540 60.787 61.300 0.045 0.000 1.044 60 I CB 1.537 39.596 38.000 0.099 0.000 1.251 60 I HN 0.359 nan 8.210 nan 0.000 0.424 61 D N 5.856 126.296 120.400 0.066 0.000 2.686 61 D HA -0.187 4.456 4.640 0.004 0.000 0.235 61 D C 0.976 177.274 176.300 -0.003 0.000 1.160 61 D CA 1.839 55.874 54.000 0.059 0.000 0.645 61 D CB -1.134 39.751 40.800 0.142 0.000 1.039 61 D HN 1.239 nan 8.370 nan 0.000 0.423 62 G N -1.680 107.110 108.800 -0.017 0.000 2.179 62 G HA2 -0.357 3.605 3.960 0.004 0.000 0.260 62 G HA3 -0.357 3.605 3.960 0.004 0.000 0.260 62 G C 0.379 175.231 174.900 -0.079 0.000 0.977 62 G CA 0.685 45.759 45.100 -0.042 0.000 0.641 62 G HN 0.466 nan 8.290 nan 0.000 0.533 63 M N -0.380 119.158 119.600 -0.104 0.000 2.537 63 M HA 0.522 5.004 4.480 0.004 0.000 0.324 63 M C 0.062 176.282 176.300 -0.132 0.000 1.187 63 M CA -0.534 54.683 55.300 -0.139 0.000 0.993 63 M CB 1.873 34.351 32.600 -0.203 0.000 1.666 63 M HN -0.050 nan 8.290 nan 0.000 0.461 64 K N 2.938 123.251 120.400 -0.146 0.000 2.419 64 K HA 0.497 4.820 4.320 0.004 0.000 0.244 64 K C -1.391 175.148 176.600 -0.102 0.000 1.045 64 K CA -0.175 56.030 56.287 -0.136 0.000 1.004 64 K CB 0.557 32.927 32.500 -0.216 0.000 1.376 64 K HN 0.564 nan 8.250 nan 0.000 0.460 65 L N 3.864 125.041 121.223 -0.076 0.000 2.276 65 L HA 0.371 4.713 4.340 0.004 0.000 0.286 65 L C 0.265 177.135 176.870 -0.001 0.000 1.061 65 L CA -0.879 53.928 54.840 -0.055 0.000 0.807 65 L CB 1.039 43.049 42.059 -0.081 0.000 1.177 65 L HN 0.255 nan 8.230 nan 0.000 0.429 66 V N 0.543 120.476 119.914 0.032 0.000 3.166 66 V HA 0.619 4.742 4.120 0.004 0.000 0.317 66 V C -0.848 175.309 176.094 0.105 0.000 1.136 66 V CA -0.806 61.542 62.300 0.081 0.000 1.035 66 V CB 1.761 33.657 31.823 0.123 0.000 1.110 66 V HN 0.820 nan 8.190 nan 0.000 0.450 67 Q N 0.081 119.943 119.800 0.102 0.000 2.476 67 Q HA -0.133 4.209 4.340 0.004 0.000 0.256 67 Q C 0.862 176.882 176.000 0.034 0.000 1.269 67 Q CA 0.828 56.671 55.803 0.066 0.000 0.627 67 Q CB -1.648 27.134 28.738 0.072 0.000 0.751 67 Q HN 1.165 nan 8.270 nan 0.000 0.317 68 T N 1.764 116.324 114.554 0.010 0.000 2.685 68 T HA -0.247 4.105 4.350 0.004 0.000 0.268 68 T C 1.685 176.381 174.700 -0.007 0.000 1.034 68 T CA 2.091 64.180 62.100 -0.017 0.000 1.149 68 T CB 0.017 68.859 68.868 -0.042 0.000 0.860 68 T HN 0.415 nan 8.240 nan 0.000 0.449 69 R N 0.519 121.022 120.500 0.005 0.000 2.148 69 R HA 0.192 4.534 4.340 0.004 0.000 0.223 69 R C 2.780 179.114 176.300 0.057 0.000 1.088 69 R CA 0.897 57.008 56.100 0.019 0.000 0.985 69 R CB -0.282 30.031 30.300 0.021 0.000 0.880 69 R HN 0.355 nan 8.270 nan 0.000 0.451 70 A N 1.523 124.380 122.820 0.062 0.000 1.873 70 A HA -0.114 4.208 4.320 0.004 0.000 0.215 70 A C 2.106 179.753 177.584 0.104 0.000 1.186 70 A CA 1.025 53.113 52.037 0.085 0.000 0.616 70 A CB -0.415 18.626 19.000 0.068 0.000 0.823 70 A HN 0.128 nan 8.150 nan 0.000 0.442 71 I N -0.220 120.394 120.570 0.073 0.000 2.091 71 I HA -0.321 3.851 4.170 0.004 0.000 0.239 71 I C 2.488 178.680 176.117 0.126 0.000 1.061 71 I CA 1.592 62.942 61.300 0.082 0.000 1.317 71 I CB -0.527 37.492 38.000 0.031 0.000 1.031 71 I HN 0.295 nan 8.210 nan 0.000 0.401 72 L N 0.332 121.601 121.223 0.077 0.000 2.017 72 L HA -0.224 4.118 4.340 0.004 0.000 0.208 72 L C 2.412 179.329 176.870 0.078 0.000 1.073 72 L CA 1.292 56.173 54.840 0.069 0.000 0.745 72 L CB -0.856 41.218 42.059 0.024 0.000 0.894 72 L HN 0.326 nan 8.230 nan 0.000 0.432 73 N N -0.293 118.470 118.700 0.105 0.000 2.061 73 N HA -0.278 4.464 4.740 0.004 0.000 0.193 73 N C 1.731 177.383 175.510 0.237 0.000 1.030 73 N CA 1.603 54.763 53.050 0.184 0.000 0.856 73 N CB -0.662 37.996 38.487 0.285 0.000 1.023 73 N HN 0.327 nan 8.380 nan 0.000 0.424 74 Y N 1.463 121.829 120.300 0.110 0.000 2.181 74 Y HA -0.074 4.478 4.550 0.004 0.000 0.288 74 Y C 2.181 178.144 175.900 0.106 0.000 1.146 74 Y CA 1.325 59.482 58.100 0.095 0.000 1.164 74 Y CB -0.347 38.153 38.460 0.066 0.000 0.982 74 Y HN 0.016 nan 8.280 nan 0.000 0.515 75 I N -0.117 120.545 120.570 0.152 0.000 2.179 75 I HA -0.330 3.842 4.170 0.004 0.000 0.242 75 I C 2.688 178.881 176.117 0.127 0.000 1.088 75 I CA 1.250 62.642 61.300 0.154 0.000 1.357 75 I CB -0.963 37.141 38.000 0.173 0.000 1.051 75 I HN 0.319 nan 8.210 nan 0.000 0.409 76 A N -0.108 122.748 122.820 0.061 0.000 1.908 76 A HA -0.253 4.069 4.320 0.004 0.000 0.218 76 A C 2.515 180.162 177.584 0.106 0.000 1.181 76 A CA 2.393 54.441 52.037 0.018 0.000 0.627 76 A CB -0.833 18.039 19.000 -0.213 0.000 0.818 76 A HN 0.386 nan 8.150 nan 0.000 0.445 77 S N -0.854 114.930 115.700 0.140 0.000 2.356 77 S HA -0.175 4.297 4.470 0.004 0.000 0.223 77 S C 2.113 176.645 174.600 -0.113 0.000 1.032 77 S CA 1.890 60.136 58.200 0.076 0.000 1.005 77 S CB -0.266 62.960 63.200 0.042 0.000 0.867 77 S HN 0.647 nan 8.310 nan 0.000 0.449 78 K N -0.575 119.649 120.400 -0.293 0.000 2.057 78 K HA -0.076 4.246 4.320 0.004 0.000 0.207 78 K C 0.295 176.574 176.600 -0.536 0.000 1.049 78 K CA 1.376 57.342 56.287 -0.534 0.000 0.931 78 K CB -0.151 31.835 32.500 -0.856 0.000 0.714 78 K HN 0.463 nan 8.250 nan 0.000 0.440 79 Y N 1.537 121.774 120.300 -0.105 0.000 2.801 79 Y HA 0.263 4.815 4.550 0.003 0.000 0.318 79 Y C -0.438 175.430 175.900 -0.054 0.000 1.073 79 Y CA -0.765 57.293 58.100 -0.070 0.000 1.360 79 Y CB -0.100 38.323 38.460 -0.062 0.000 1.220 79 Y HN 0.100 nan 8.280 nan 0.000 0.536 80 N N 0.984 119.698 118.700 0.022 0.000 2.708 80 N HA -0.231 4.511 4.740 0.004 0.000 0.251 80 N C -0.172 175.356 175.510 0.030 0.000 1.017 80 N CA 0.851 53.912 53.050 0.018 0.000 0.742 80 N CB -1.191 37.293 38.487 -0.005 0.000 0.943 80 N HN 0.560 nan 8.380 nan 0.000 0.539 81 L N -0.890 120.364 121.223 0.051 0.000 3.066 81 L HA 0.165 4.507 4.340 0.004 0.000 0.265 81 L C 0.249 177.141 176.870 0.038 0.000 1.232 81 L CA -0.079 54.766 54.840 0.008 0.000 1.031 81 L CB 0.134 42.176 42.059 -0.029 0.000 1.379 81 L HN 0.108 nan 8.230 nan 0.000 0.563 82 Y N 0.831 121.113 120.300 -0.030 0.000 2.672 82 Y HA 0.497 5.048 4.550 0.003 0.000 0.272 82 Y C 0.943 176.828 175.900 -0.025 0.000 1.055 82 Y CA -0.580 57.508 58.100 -0.020 0.000 1.151 82 Y CB 0.093 38.545 38.460 -0.013 0.000 1.190 82 Y HN 0.208 nan 8.280 nan 0.000 0.574 83 G N 1.893 110.781 108.800 0.148 0.000 2.697 83 G HA2 -0.317 3.645 3.960 0.004 0.000 0.240 83 G HA3 -0.317 3.645 3.960 0.004 0.000 0.240 83 G C 0.725 175.633 174.900 0.014 0.000 1.346 83 G CA 0.210 45.346 45.100 0.061 0.000 0.887 83 G HN 0.483 nan 8.290 nan 0.000 0.569 84 K N -0.305 120.089 120.400 -0.011 0.000 2.440 84 K HA 0.409 4.731 4.320 0.004 0.000 0.207 84 K C 0.207 176.784 176.600 -0.038 0.000 1.112 84 K CA 1.046 57.318 56.287 -0.026 0.000 1.036 84 K CB 0.799 33.285 32.500 -0.024 0.000 0.935 84 K HN 0.930 nan 8.250 nan 0.000 0.564 85 D N -1.097 119.276 120.400 -0.044 0.000 2.713 85 D HA 0.084 4.726 4.640 0.004 0.000 0.306 85 D C 0.456 176.717 176.300 -0.065 0.000 1.299 85 D CA -0.831 53.138 54.000 -0.051 0.000 0.823 85 D CB 0.225 41.004 40.800 -0.035 0.000 1.353 85 D HN -0.103 nan 8.370 nan 0.000 0.447 86 I N -0.089 120.443 120.570 -0.063 0.000 2.361 86 I HA -0.198 3.974 4.170 0.004 0.000 0.251 86 I C 1.542 177.625 176.117 -0.055 0.000 1.133 86 I CA 1.130 62.388 61.300 -0.069 0.000 1.413 86 I CB -0.011 37.956 38.000 -0.055 0.000 1.073 86 I HN 0.332 nan 8.210 nan 0.000 0.424 87 K N 0.221 120.597 120.400 -0.039 0.000 2.076 87 K HA -0.109 4.213 4.320 0.004 0.000 0.204 87 K C 1.854 178.435 176.600 -0.032 0.000 1.051 87 K CA 1.000 57.269 56.287 -0.030 0.000 0.949 87 K CB -0.134 32.355 32.500 -0.018 0.000 0.726 87 K HN 0.395 nan 8.250 nan 0.000 0.443 88 E N 1.007 121.193 120.200 -0.023 0.000 2.085 88 E HA -0.183 4.169 4.350 0.004 0.000 0.194 88 E C 2.121 178.720 176.600 -0.001 0.000 0.994 88 E CA 1.072 57.467 56.400 -0.009 0.000 0.801 88 E CB -0.031 29.671 29.700 0.003 0.000 0.743 88 E HN 0.220 nan 8.360 nan 0.000 0.453 89 R N 0.283 120.771 120.500 -0.019 0.000 2.096 89 R HA -0.113 4.229 4.340 0.004 0.000 0.235 89 R C 2.364 178.670 176.300 0.009 0.000 1.127 89 R CA 1.008 57.103 56.100 -0.007 0.000 0.968 89 R CB -0.288 29.899 30.300 -0.189 0.000 0.861 89 R HN 0.113 nan 8.270 nan 0.000 0.440 90 A N 1.414 124.212 122.820 -0.036 0.000 1.858 90 A HA -0.137 4.185 4.320 0.004 0.000 0.216 90 A C 2.220 179.743 177.584 -0.101 0.000 1.190 90 A CA 1.105 53.115 52.037 -0.044 0.000 0.617 90 A CB -0.591 18.383 19.000 -0.043 0.000 0.827 90 A HN 0.158 nan 8.150 nan 0.000 0.443 91 L N -0.612 120.512 121.223 -0.165 0.000 2.012 91 L HA -0.218 4.124 4.340 0.004 0.000 0.210 91 L C 2.545 179.063 176.870 -0.587 0.000 1.073 91 L CA 1.550 56.136 54.840 -0.424 0.000 0.748 91 L CB -0.551 41.314 42.059 -0.323 0.000 0.891 91 L HN 0.379 nan 8.230 nan 0.000 0.431 92 I N -0.288 120.166 120.570 -0.194 0.000 2.208 92 I HA -0.321 3.851 4.170 0.004 0.000 0.245 92 I C 2.102 178.256 176.117 0.063 0.000 1.097 92 I CA 1.264 62.566 61.300 0.003 0.000 1.363 92 I CB -0.330 37.777 38.000 0.178 0.000 1.051 92 I HN 0.309 nan 8.210 nan 0.000 0.413 93 D N 0.206 120.655 120.400 0.081 0.000 2.103 93 D HA -0.178 4.465 4.640 0.004 0.000 0.199 93 D C 2.138 178.490 176.300 0.087 0.000 0.978 93 D CA 1.146 55.219 54.000 0.121 0.000 0.829 93 D CB -0.179 40.696 40.800 0.124 0.000 0.981 93 D HN 0.239 nan 8.370 nan 0.000 0.464 94 M N -0.310 119.293 119.600 0.005 0.000 2.082 94 M HA -0.258 4.225 4.480 0.004 0.000 0.258 94 M C 1.828 178.254 176.300 0.210 0.000 1.069 94 M CA 1.463 56.788 55.300 0.041 0.000 1.102 94 M CB -0.029 32.535 32.600 -0.060 0.000 1.336 94 M HN 0.024 nan 8.290 nan 0.000 0.404 95 Y N 0.146 120.568 120.300 0.203 0.000 2.133 95 Y HA -0.164 4.387 4.550 0.003 0.000 0.287 95 Y C 2.199 178.296 175.900 0.328 0.000 1.134 95 Y CA 1.381 59.689 58.100 0.347 0.000 1.133 95 Y CB -1.496 37.200 38.460 0.394 0.000 0.987 95 Y HN 0.434 nan 8.280 nan 0.000 0.502 96 I N -1.710 119.085 120.570 0.375 0.000 2.614 96 I HA -0.079 4.093 4.170 0.004 0.000 0.258 96 I C 1.717 177.925 176.117 0.153 0.000 1.189 96 I CA 1.487 62.932 61.300 0.242 0.000 1.462 96 I CB -0.444 37.694 38.000 0.231 0.000 1.092 96 I HN -0.033 nan 8.210 nan 0.000 0.442 97 E N 1.624 121.925 120.200 0.167 0.000 2.158 97 E HA 0.007 4.359 4.350 0.004 0.000 0.191 97 E C 2.320 179.002 176.600 0.137 0.000 0.982 97 E CA 1.129 57.600 56.400 0.117 0.000 0.823 97 E CB -0.403 29.361 29.700 0.106 0.000 0.766 97 E HN 0.661 nan 8.360 nan 0.000 0.468 98 G N 1.480 110.418 108.800 0.229 0.000 2.418 98 G HA2 -0.219 3.743 3.960 0.004 0.000 0.217 98 G HA3 -0.219 3.743 3.960 0.004 0.000 0.217 98 G C 1.734 176.694 174.900 0.099 0.000 1.158 98 G CA 0.558 45.823 45.100 0.275 0.000 0.771 98 G HN 0.187 nan 8.290 nan 0.000 0.545 99 I N 1.390 122.067 120.570 0.179 0.000 2.286 99 I HA -0.143 4.029 4.170 0.004 0.000 0.248 99 I C 3.196 179.270 176.117 -0.071 0.000 1.115 99 I CA 0.966 62.279 61.300 0.022 0.000 1.392 99 I CB -0.125 37.875 38.000 -0.000 0.000 1.065 99 I HN 0.236 nan 8.210 nan 0.000 0.418 100 A N 0.241 123.037 122.820 -0.040 0.000 1.968 100 A HA -0.172 4.151 4.320 0.004 0.000 0.217 100 A C 1.885 179.436 177.584 -0.055 0.000 1.169 100 A CA 1.602 53.604 52.037 -0.059 0.000 0.638 100 A CB -0.398 18.573 19.000 -0.049 0.000 0.812 100 A HN 0.302 nan 8.150 nan 0.000 0.446 101 D N -0.372 119.995 120.400 -0.055 0.000 2.117 101 D HA -0.100 4.542 4.640 0.004 0.000 0.198 101 D C 1.834 178.052 176.300 -0.137 0.000 0.982 101 D CA 0.991 54.962 54.000 -0.049 0.000 0.828 101 D CB -0.374 40.444 40.800 0.031 0.000 0.967 101 D HN 0.325 nan 8.370 nan 0.000 0.464 102 L N 0.993 122.007 121.223 -0.347 0.000 1.994 102 L HA 0.014 4.356 4.340 0.004 0.000 0.208 102 L C 2.226 179.010 176.870 -0.144 0.000 1.071 102 L CA 2.091 56.709 54.840 -0.369 0.000 0.745 102 L CB -1.067 40.627 42.059 -0.609 0.000 0.892 102 L HN 0.086 nan 8.230 nan 0.000 0.431 103 G N -1.466 107.273 108.800 -0.101 0.000 2.462 103 G HA2 -0.331 3.631 3.960 0.004 0.000 0.220 103 G HA3 -0.331 3.631 3.960 0.004 0.000 0.220 103 G C 1.470 176.367 174.900 -0.006 0.000 1.121 103 G CA 0.924 46.014 45.100 -0.017 0.000 0.758 103 G HN 0.466 nan 8.290 nan 0.000 0.559 104 E N 0.483 120.673 120.200 -0.017 0.000 2.077 104 E HA -0.085 4.267 4.350 0.004 0.000 0.193 104 E C 2.535 179.152 176.600 0.028 0.000 0.989 104 E CA 1.112 57.518 56.400 0.011 0.000 0.800 104 E CB -0.319 29.386 29.700 0.008 0.000 0.746 104 E HN 0.494 nan 8.360 nan 0.000 0.452 105 M N -0.510 119.098 119.600 0.014 0.000 2.229 105 M HA -0.071 4.411 4.480 0.004 0.000 0.264 105 M C 2.073 178.393 176.300 0.032 0.000 1.063 105 M CA 1.138 56.456 55.300 0.029 0.000 1.114 105 M CB -0.166 32.446 32.600 0.020 0.000 1.387 105 M HN 0.139 nan 8.290 nan 0.000 0.420 106 I N -0.060 120.519 120.570 0.015 0.000 2.286 106 I HA -0.234 3.938 4.170 0.004 0.000 0.245 106 I C 2.187 178.307 176.117 0.005 0.000 1.104 106 I CA 1.207 62.508 61.300 0.002 0.000 1.397 106 I CB -0.245 37.755 38.000 -0.001 0.000 1.072 106 I HN 0.201 nan 8.210 nan 0.000 0.417 107 I N 0.052 120.637 120.570 0.026 0.000 2.361 107 I HA -0.280 3.892 4.170 0.004 0.000 0.251 107 I C 2.333 178.576 176.117 0.210 0.000 1.133 107 I CA 1.083 62.432 61.300 0.082 0.000 1.413 107 I CB -0.104 37.948 38.000 0.088 0.000 1.073 107 I HN 0.255 nan 8.210 nan 0.000 0.424 108 M N -0.787 118.921 119.600 0.180 0.000 2.394 108 M HA -0.030 4.453 4.480 0.004 0.000 0.266 108 M C 2.244 178.695 176.300 0.251 0.000 1.098 108 M CA 1.046 56.504 55.300 0.264 0.000 1.149 108 M CB -1.040 31.655 32.600 0.158 0.000 1.369 108 M HN 0.176 nan 8.290 nan 0.000 0.450 109 L N 1.665 122.961 121.223 0.122 0.000 2.030 109 L HA -0.201 4.141 4.340 0.004 0.000 0.222 109 L C -0.884 176.003 176.870 0.030 0.000 1.082 109 L CA 2.547 57.425 54.840 0.064 0.000 0.785 109 L CB -1.819 40.251 42.059 0.019 0.000 0.895 109 L HN 0.148 nan 8.230 nan 0.000 0.439 110 P HA -0.091 nan 4.420 nan 0.000 0.234 110 P C 0.963 178.061 177.300 -0.336 0.000 1.167 110 P CA 1.303 64.267 63.100 -0.227 0.000 0.763 110 P CB -0.086 31.398 31.700 -0.361 0.000 0.835 111 F N -0.812 119.170 119.950 0.053 0.000 2.582 111 F HA 0.075 4.604 4.527 0.003 0.000 0.290 111 F C 1.703 177.565 175.800 0.105 0.000 1.115 111 F CA -0.166 57.874 58.000 0.067 0.000 1.445 111 F CB -0.972 38.027 39.000 -0.002 0.000 1.126 111 F HN -0.051 nan 8.300 nan 0.000 0.574 112 C N 1.434 120.871 119.300 0.229 0.000 2.657 112 C HA 0.432 4.894 4.460 0.004 0.000 0.404 112 C C -2.086 172.973 174.990 0.116 0.000 1.291 112 C CA -2.139 56.976 59.018 0.161 0.000 2.218 112 C CB 0.185 27.995 27.740 0.117 0.000 2.687 112 C HN 0.044 nan 8.230 nan 0.000 0.634 113 P HA 0.276 nan 4.420 nan 0.000 0.272 113 P C -2.036 175.291 177.300 0.045 0.000 1.223 113 P CA -1.191 61.950 63.100 0.067 0.000 0.784 113 P CB -0.096 31.637 31.700 0.055 0.000 0.923 114 P HA -0.216 nan 4.420 nan 0.000 0.217 114 P C 1.369 178.679 177.300 0.018 0.000 1.148 114 P CA 1.392 64.504 63.100 0.020 0.000 0.828 114 P CB -0.217 31.490 31.700 0.012 0.000 0.783 115 E N 0.799 121.011 120.200 0.019 0.000 2.204 115 E HA -0.206 4.146 4.350 0.004 0.000 0.194 115 E C 1.102 177.714 176.600 0.020 0.000 0.989 115 E CA 1.302 57.712 56.400 0.017 0.000 0.824 115 E CB -0.741 28.968 29.700 0.015 0.000 0.756 115 E HN 0.371 nan 8.360 nan 0.000 0.477 116 E N 0.402 120.618 120.200 0.026 0.000 2.479 116 E HA 0.065 4.417 4.350 0.004 0.000 0.193 116 E C 1.558 178.175 176.600 0.028 0.000 1.049 116 E CA -0.134 56.284 56.400 0.029 0.000 0.870 116 E CB 0.351 30.074 29.700 0.038 0.000 0.944 116 E HN 0.172 nan 8.360 nan 0.000 0.492 117 K N 0.915 121.330 120.400 0.024 0.000 2.021 117 K HA -0.107 4.215 4.320 0.004 0.000 0.205 117 K C 1.468 178.078 176.600 0.016 0.000 1.047 117 K CA 1.099 57.398 56.287 0.021 0.000 0.943 117 K CB 0.259 32.768 32.500 0.014 0.000 0.725 117 K HN -0.043 nan 8.250 nan 0.000 0.439 118 D N 0.461 120.869 120.400 0.013 0.000 2.172 118 D HA -0.207 4.435 4.640 0.004 0.000 0.196 118 D C 1.638 177.946 176.300 0.013 0.000 0.999 118 D CA 1.549 55.555 54.000 0.011 0.000 0.856 118 D CB -0.085 40.721 40.800 0.010 0.000 0.934 118 D HN 0.333 nan 8.370 nan 0.000 0.453 119 A N 0.523 123.353 122.820 0.016 0.000 1.898 119 A HA -0.097 4.225 4.320 0.004 0.000 0.214 119 A C 2.107 179.703 177.584 0.020 0.000 1.183 119 A CA 1.018 53.065 52.037 0.017 0.000 0.622 119 A CB -0.150 18.861 19.000 0.018 0.000 0.824 119 A HN 0.085 nan 8.150 nan 0.000 0.444 120 K N -0.796 119.618 120.400 0.024 0.000 2.103 120 K HA -0.030 4.292 4.320 0.004 0.000 0.204 120 K C 1.885 178.498 176.600 0.023 0.000 1.052 120 K CA 1.128 57.431 56.287 0.028 0.000 0.945 120 K CB -0.254 32.267 32.500 0.036 0.000 0.722 120 K HN 0.376 nan 8.250 nan 0.000 0.443 121 L N 1.053 122.286 121.223 0.017 0.000 2.017 121 L HA -0.104 4.239 4.340 0.004 0.000 0.208 121 L C 2.122 178.997 176.870 0.008 0.000 1.073 121 L CA 1.858 56.705 54.840 0.011 0.000 0.745 121 L CB -0.683 41.381 42.059 0.007 0.000 0.894 121 L HN 0.097 nan 8.230 nan 0.000 0.432 122 A N -0.854 121.972 122.820 0.010 0.000 2.019 122 A HA -0.169 4.153 4.320 0.004 0.000 0.219 122 A C 2.196 179.785 177.584 0.009 0.000 1.164 122 A CA 1.776 53.818 52.037 0.008 0.000 0.644 122 A CB -0.883 18.123 19.000 0.009 0.000 0.805 122 A HN 0.493 nan 8.150 nan 0.000 0.449 123 L N -0.640 120.591 121.223 0.014 0.000 2.240 123 L HA 0.095 4.437 4.340 0.004 0.000 0.211 123 L C 2.019 178.903 176.870 0.024 0.000 1.106 123 L CA 1.196 56.047 54.840 0.019 0.000 0.793 123 L CB -0.285 41.789 42.059 0.025 0.000 0.927 123 L HN 0.403 nan 8.230 nan 0.000 0.446 124 I N -0.727 119.854 120.570 0.018 0.000 2.193 124 I HA -0.268 3.904 4.170 0.004 0.000 0.240 124 I C 2.305 178.414 176.117 -0.014 0.000 1.084 124 I CA 1.097 62.404 61.300 0.012 0.000 1.365 124 I CB -0.238 37.763 38.000 0.002 0.000 1.064 124 I HN 0.180 nan 8.210 nan 0.000 0.410 125 K N 0.288 120.675 120.400 -0.021 0.000 2.103 125 K HA -0.247 4.075 4.320 0.004 0.000 0.207 125 K C 2.095 178.675 176.600 -0.032 0.000 1.048 125 K CA 1.331 57.594 56.287 -0.039 0.000 0.930 125 K CB -0.203 32.287 32.500 -0.018 0.000 0.716 125 K HN 0.297 nan 8.250 nan 0.000 0.444 126 E N 1.508 121.703 120.200 -0.009 0.000 2.051 126 E HA -0.183 4.169 4.350 0.004 0.000 0.192 126 E C 1.744 178.340 176.600 -0.007 0.000 0.991 126 E CA 1.401 57.800 56.400 -0.003 0.000 0.799 126 E CB 0.180 29.883 29.700 0.004 0.000 0.748 126 E HN 0.225 nan 8.360 nan 0.000 0.449 127 K N 0.144 120.551 120.400 0.012 0.000 2.103 127 K HA -0.033 4.289 4.320 0.004 0.000 0.204 127 K C 2.347 178.979 176.600 0.053 0.000 1.052 127 K CA 0.798 57.107 56.287 0.036 0.000 0.945 127 K CB -0.060 32.531 32.500 0.153 0.000 0.722 127 K HN 0.156 nan 8.250 nan 0.000 0.443 128 I N 1.190 121.748 120.570 -0.019 0.000 2.163 128 I HA -0.326 3.846 4.170 0.004 0.000 0.243 128 I C 2.405 178.343 176.117 -0.298 0.000 1.085 128 I CA 1.265 62.398 61.300 -0.278 0.000 1.347 128 I CB -0.133 37.561 38.000 -0.510 0.000 1.044 128 I HN 0.062 nan 8.210 nan 0.000 0.408 129 K N 0.896 121.227 120.400 -0.116 0.000 2.103 129 K HA -0.084 4.238 4.320 0.004 0.000 0.204 129 K C 1.602 178.277 176.600 0.126 0.000 1.052 129 K CA 1.442 57.767 56.287 0.064 0.000 0.945 129 K CB 0.049 32.593 32.500 0.073 0.000 0.722 129 K HN 0.249 nan 8.250 nan 0.000 0.443 130 N N -0.844 117.873 118.700 0.029 0.000 2.407 130 N HA 0.047 4.789 4.740 0.004 0.000 0.182 130 N C 1.421 176.896 175.510 -0.058 0.000 1.079 130 N CA 0.459 53.519 53.050 0.015 0.000 0.882 130 N CB 0.361 38.843 38.487 -0.009 0.000 1.106 130 N HN 0.154 nan 8.380 nan 0.000 0.461 131 R N -0.743 119.664 120.500 -0.155 0.000 2.076 131 R HA 0.155 4.497 4.340 0.004 0.000 0.203 131 R C 1.341 177.409 176.300 -0.386 0.000 1.229 131 R CA 0.408 56.288 56.100 -0.366 0.000 1.094 131 R CB -0.095 29.817 30.300 -0.647 0.000 0.991 131 R HN -0.044 nan 8.270 nan 0.000 0.471 132 Y N -0.421 119.864 120.300 -0.025 0.000 2.201 132 Y HA 0.043 4.595 4.550 0.004 0.000 0.292 132 Y C 2.008 178.012 175.900 0.174 0.000 1.119 132 Y CA 0.828 58.957 58.100 0.050 0.000 1.127 132 Y CB -0.349 38.201 38.460 0.150 0.000 1.019 132 Y HN 0.014 nan 8.280 nan 0.000 0.514 133 F N 0.065 119.955 119.950 -0.101 0.000 2.102 133 F HA -0.062 4.468 4.527 0.004 0.000 0.298 133 F C -0.497 175.013 175.800 -0.483 0.000 1.105 133 F CA 0.443 58.139 58.000 -0.507 0.000 1.239 133 F CB -2.337 35.931 39.000 -1.219 0.000 0.991 133 F HN 0.035 nan 8.300 nan 0.000 0.474 134 P HA -0.169 nan 4.420 nan 0.000 0.215 134 P C 1.710 179.014 177.300 0.008 0.000 1.153 134 P CA 2.417 65.605 63.100 0.147 0.000 0.853 134 P CB -0.226 31.565 31.700 0.151 0.000 0.788 135 A N -1.059 121.696 122.820 -0.109 0.000 1.884 135 A HA -0.247 4.075 4.320 0.004 0.000 0.219 135 A C 1.977 179.384 177.584 -0.294 0.000 1.197 135 A CA 2.065 53.944 52.037 -0.263 0.000 0.637 135 A CB -1.870 16.853 19.000 -0.461 0.000 0.827 135 A HN 0.115 nan 8.150 nan 0.000 0.450 136 F N -0.873 119.023 119.950 -0.089 0.000 2.416 136 F HA 0.087 4.616 4.527 0.003 0.000 0.296 136 F C 2.259 177.956 175.800 -0.171 0.000 1.099 136 F CA 1.171 59.062 58.000 -0.180 0.000 1.427 136 F CB -0.441 38.432 39.000 -0.211 0.000 1.079 136 F HN 0.303 nan 8.300 nan 0.000 0.536 137 E N 0.901 121.128 120.200 0.045 0.000 2.077 137 E HA -0.211 4.141 4.350 0.004 0.000 0.193 137 E C 2.249 178.855 176.600 0.010 0.000 0.989 137 E CA 1.355 57.790 56.400 0.058 0.000 0.800 137 E CB -0.144 29.696 29.700 0.234 0.000 0.746 137 E HN 0.205 nan 8.360 nan 0.000 0.452 138 K N -0.167 120.233 120.400 0.000 0.000 2.032 138 K HA -0.157 4.165 4.320 0.004 0.000 0.209 138 K C 2.004 178.555 176.600 -0.081 0.000 1.048 138 K CA 1.599 57.867 56.287 -0.030 0.000 0.927 138 K CB -0.202 32.281 32.500 -0.029 0.000 0.712 138 K HN 0.077 nan 8.250 nan 0.000 0.441 139 V N 1.955 121.812 119.914 -0.095 0.000 2.252 139 V HA -0.294 3.829 4.120 0.004 0.000 0.249 139 V C 2.404 178.272 176.094 -0.376 0.000 1.056 139 V CA 1.823 64.041 62.300 -0.137 0.000 1.022 139 V CB -0.376 31.387 31.823 -0.100 0.000 0.641 139 V HN 0.345 nan 8.190 nan 0.000 0.445 140 L N -0.361 120.708 121.223 -0.257 0.000 2.056 140 L HA -0.192 4.150 4.340 0.004 0.000 0.207 140 L C 2.601 179.297 176.870 -0.289 0.000 1.078 140 L CA 1.828 56.495 54.840 -0.288 0.000 0.749 140 L CB -0.641 41.363 42.059 -0.092 0.000 0.901 140 L HN 0.309 nan 8.230 nan 0.000 0.433 141 K N 0.372 120.671 120.400 -0.169 0.000 2.032 141 K HA -0.146 4.176 4.320 0.004 0.000 0.209 141 K C 2.133 178.660 176.600 -0.123 0.000 1.048 141 K CA 1.925 58.150 56.287 -0.105 0.000 0.927 141 K CB -0.287 32.181 32.500 -0.053 0.000 0.712 141 K HN 0.083 nan 8.250 nan 0.000 0.441 142 S N 0.074 115.672 115.700 -0.171 0.000 2.354 142 S HA -0.184 4.289 4.470 0.004 0.000 0.219 142 S C 1.834 176.398 174.600 -0.060 0.000 1.035 142 S CA 1.772 59.907 58.200 -0.108 0.000 1.037 142 S CB -0.733 62.417 63.200 -0.083 0.000 0.956 142 S HN 0.786 nan 8.310 nan 0.000 0.428 143 H N -0.592 118.502 119.070 0.041 0.000 2.482 143 H HA 0.409 4.966 4.556 0.003 0.000 0.286 143 H C 1.402 176.750 175.328 0.033 0.000 1.017 143 H CA 0.652 56.726 56.048 0.043 0.000 1.322 143 H CB -0.811 28.987 29.762 0.060 0.000 1.426 143 H HN 0.443 nan 8.280 nan 0.000 0.546 144 G N -0.095 108.806 108.800 0.168 0.000 2.148 144 G HA2 -0.299 3.663 3.960 0.004 0.000 0.254 144 G HA3 -0.299 3.663 3.960 0.004 0.000 0.254 144 G C -0.045 174.971 174.900 0.193 0.000 0.981 144 G CA 0.329 45.508 45.100 0.132 0.000 0.670 144 G HN 0.613 nan 8.290 nan 0.000 0.528 145 Q N -0.621 119.427 119.800 0.412 0.000 2.193 145 Q HA 0.476 4.818 4.340 0.004 0.000 0.246 145 Q C 0.234 176.288 176.000 0.089 0.000 0.959 145 Q CA -0.772 55.136 55.803 0.174 0.000 0.904 145 Q CB 0.868 29.607 28.738 0.002 0.000 1.238 145 Q HN 0.065 nan 8.270 nan 0.000 0.469 146 D N -0.330 120.037 120.400 -0.055 0.000 2.363 146 D HA 0.013 4.655 4.640 0.004 0.000 0.220 146 D C -0.636 175.311 176.300 -0.588 0.000 0.994 146 D CA 1.087 54.888 54.000 -0.332 0.000 0.890 146 D CB 0.192 40.708 40.800 -0.473 0.000 0.906 146 D HN 0.286 nan 8.370 nan 0.000 0.530 147 Y N -1.078 119.233 120.300 0.018 0.000 2.545 147 Y HA 0.296 4.848 4.550 0.003 0.000 0.348 147 Y C 1.159 177.079 175.900 0.034 0.000 1.002 147 Y CA -0.928 57.177 58.100 0.009 0.000 1.039 147 Y CB 1.345 39.795 38.460 -0.017 0.000 1.271 147 Y HN -0.371 nan 8.280 nan 0.000 0.467 148 L N 0.703 122.065 121.223 0.231 0.000 2.013 148 L HA -0.102 4.240 4.340 0.004 0.000 0.212 148 L C -0.104 176.943 176.870 0.295 0.000 1.073 148 L CA 1.252 56.248 54.840 0.261 0.000 0.753 148 L CB -0.231 41.939 42.059 0.184 0.000 0.890 148 L HN 0.352 nan 8.230 nan 0.000 0.432 149 V N -1.820 118.220 119.914 0.210 0.000 2.876 149 V HA 0.559 4.681 4.120 0.004 0.000 0.312 149 V C 0.724 176.839 176.094 0.035 0.000 1.085 149 V CA -0.353 62.032 62.300 0.142 0.000 0.945 149 V CB 1.344 33.272 31.823 0.175 0.000 1.017 149 V HN 0.369 nan 8.190 nan 0.000 0.428 150 G N 3.228 112.026 108.800 -0.003 0.000 2.212 150 G HA2 -0.352 3.610 3.960 0.004 0.000 0.267 150 G HA3 -0.352 3.610 3.960 0.004 0.000 0.267 150 G C 0.630 175.505 174.900 -0.041 0.000 1.002 150 G CA 0.949 46.035 45.100 -0.024 0.000 0.729 150 G HN 1.477 nan 8.290 nan 0.000 0.517 151 N N -1.474 117.199 118.700 -0.045 0.000 2.686 151 N HA -0.217 4.525 4.740 0.004 0.000 0.249 151 N C 0.338 175.851 175.510 0.005 0.000 1.082 151 N CA 2.520 55.585 53.050 0.025 0.000 0.725 151 N CB -0.840 37.653 38.487 0.011 0.000 1.009 151 N HN 1.433 nan 8.380 nan 0.000 0.545 152 K N -2.114 118.180 120.400 -0.176 0.000 2.555 152 K HA 0.533 4.855 4.320 0.004 0.000 0.279 152 K C -0.779 175.329 176.600 -0.819 0.000 0.986 152 K CA -1.131 54.762 56.287 -0.656 0.000 0.880 152 K CB 0.489 32.774 32.500 -0.358 0.000 1.474 152 K HN -0.049 nan 8.250 nan 0.000 0.433 153 L N 2.436 122.947 121.223 -1.187 0.000 2.667 153 L HA 0.142 4.485 4.340 0.004 0.000 0.278 153 L C -0.583 176.155 176.870 -0.220 0.000 1.217 153 L CA 1.460 55.980 54.840 -0.532 0.000 0.935 153 L CB -0.007 41.862 42.059 -0.318 0.000 1.193 153 L HN 0.836 nan 8.230 nan 0.000 0.493 154 S N 4.207 119.853 115.700 -0.090 0.000 2.632 154 S HA 0.559 5.031 4.470 0.004 0.000 0.289 154 S C 0.910 175.435 174.600 -0.125 0.000 1.115 154 S CA -0.404 57.754 58.200 -0.069 0.000 0.889 154 S CB 1.432 64.628 63.200 -0.007 0.000 1.116 154 S HN 0.787 nan 8.310 nan 0.000 0.486 155 R N 0.575 120.949 120.500 -0.209 0.000 2.185 155 R HA -0.123 4.219 4.340 0.004 0.000 0.247 155 R C 1.943 177.912 176.300 -0.553 0.000 1.159 155 R CA 1.685 57.506 56.100 -0.465 0.000 0.988 155 R CB -1.315 28.676 30.300 -0.516 0.000 0.871 155 R HN 0.670 nan 8.270 nan 0.000 0.458 156 A N 2.127 124.830 122.820 -0.196 0.000 1.883 156 A HA -0.223 4.099 4.320 0.004 0.000 0.217 156 A C 1.736 179.257 177.584 -0.104 0.000 1.186 156 A CA 1.859 53.874 52.037 -0.037 0.000 0.624 156 A CB -0.561 18.545 19.000 0.178 0.000 0.822 156 A HN 0.428 nan 8.150 nan 0.000 0.444 157 D N 0.167 120.527 120.400 -0.067 0.000 2.103 157 D HA -0.170 4.472 4.640 0.004 0.000 0.190 157 D C 1.911 178.152 176.300 -0.098 0.000 0.997 157 D CA 1.560 55.531 54.000 -0.049 0.000 0.833 157 D CB -0.377 40.472 40.800 0.083 0.000 0.961 157 D HN 0.334 nan 8.370 nan 0.000 0.447 158 I N 1.172 121.666 120.570 -0.128 0.000 2.361 158 I HA -0.207 3.966 4.170 0.004 0.000 0.251 158 I C 2.176 178.206 176.117 -0.145 0.000 1.133 158 I CA 1.314 62.560 61.300 -0.090 0.000 1.413 158 I CB -1.332 36.609 38.000 -0.098 0.000 1.073 158 I HN 0.110 nan 8.210 nan 0.000 0.424 159 H N -0.324 118.643 119.070 -0.172 0.000 2.436 159 H HA 0.003 4.561 4.556 0.004 0.000 0.294 159 H C 2.077 177.207 175.328 -0.330 0.000 1.048 159 H CA 0.753 56.655 56.048 -0.244 0.000 1.353 159 H CB -0.290 29.376 29.762 -0.160 0.000 1.414 159 H HN 0.173 nan 8.280 nan 0.000 0.536 160 L N 0.365 121.460 121.223 -0.214 0.000 2.044 160 L HA -0.070 4.272 4.340 0.004 0.000 0.205 160 L C 2.267 178.932 176.870 -0.341 0.000 1.075 160 L CA 1.052 55.679 54.840 -0.354 0.000 0.747 160 L CB -0.665 41.099 42.059 -0.492 0.000 0.903 160 L HN -0.037 nan 8.230 nan 0.000 0.435 161 V N -0.047 119.694 119.914 -0.287 0.000 2.343 161 V HA -0.298 3.824 4.120 0.004 0.000 0.247 161 V C 2.564 178.424 176.094 -0.390 0.000 1.051 161 V CA 1.891 64.055 62.300 -0.226 0.000 1.036 161 V CB -0.696 31.112 31.823 -0.025 0.000 0.654 161 V HN 0.608 nan 8.190 nan 0.000 0.451 162 E N 0.063 119.750 120.200 -0.854 0.000 2.065 162 E HA -0.319 4.033 4.350 0.004 0.000 0.201 162 E C 2.177 178.134 176.600 -1.072 0.000 1.016 162 E CA 2.124 57.626 56.400 -1.496 0.000 0.818 162 E CB -0.214 28.493 29.700 -1.655 0.000 0.749 162 E HN 0.457 nan 8.360 nan 0.000 0.453 163 L N 0.761 121.588 121.223 -0.661 0.000 2.141 163 L HA -0.097 4.245 4.340 0.004 0.000 0.209 163 L C 2.133 178.868 176.870 -0.225 0.000 1.094 163 L CA 1.280 55.889 54.840 -0.386 0.000 0.763 163 L CB -0.159 41.792 42.059 -0.180 0.000 0.908 163 L HN 0.215 nan 8.230 nan 0.000 0.437 164 L N -2.147 118.929 121.223 -0.246 0.000 2.217 164 L HA -0.175 4.167 4.340 0.004 0.000 0.211 164 L C 2.136 178.883 176.870 -0.204 0.000 1.107 164 L CA 0.786 55.523 54.840 -0.172 0.000 0.783 164 L CB -0.624 41.268 42.059 -0.279 0.000 0.919 164 L HN 0.239 nan 8.230 nan 0.000 0.442 165 Y N -1.372 118.804 120.300 -0.208 0.000 2.314 165 Y HA -0.203 4.349 4.550 0.004 0.000 0.293 165 Y C 2.315 178.252 175.900 0.061 0.000 1.129 165 Y CA 1.262 59.319 58.100 -0.071 0.000 1.201 165 Y CB -0.228 38.220 38.460 -0.020 0.000 0.999 165 Y HN 0.071 nan 8.280 nan 0.000 0.541 166 Y N -1.961 118.418 120.300 0.132 0.000 2.337 166 Y HA -0.102 4.451 4.550 0.004 0.000 0.293 166 Y C 2.400 178.330 175.900 0.049 0.000 1.123 166 Y CA 0.058 58.203 58.100 0.074 0.000 1.201 166 Y CB -1.205 37.271 38.460 0.025 0.000 1.011 166 Y HN -0.112 nan 8.280 nan 0.000 0.545 167 V N 0.144 120.168 119.914 0.185 0.000 2.453 167 V HA -0.223 3.899 4.120 0.004 0.000 0.247 167 V C 2.326 178.484 176.094 0.106 0.000 1.048 167 V CA 1.865 64.240 62.300 0.126 0.000 1.049 167 V CB -0.430 31.491 31.823 0.164 0.000 0.672 167 V HN 0.367 nan 8.190 nan 0.000 0.457 168 E N 0.499 120.753 120.200 0.090 0.000 2.058 168 E HA -0.281 4.071 4.350 0.004 0.000 0.194 168 E C 2.135 178.790 176.600 0.090 0.000 0.997 168 E CA 1.736 58.176 56.400 0.066 0.000 0.801 168 E CB -0.079 29.628 29.700 0.011 0.000 0.746 168 E HN 0.708 nan 8.360 nan 0.000 0.450 169 E N 0.362 120.641 120.200 0.131 0.000 2.153 169 E HA -0.182 4.171 4.350 0.004 0.000 0.194 169 E C 2.192 178.835 176.600 0.072 0.000 0.988 169 E CA 0.855 57.323 56.400 0.114 0.000 0.811 169 E CB -0.029 29.758 29.700 0.145 0.000 0.746 169 E HN 0.332 nan 8.360 nan 0.000 0.466 170 L N 0.229 121.494 121.223 0.070 0.000 2.102 170 L HA -0.016 4.326 4.340 0.004 0.000 0.202 170 L C 0.120 177.011 176.870 0.034 0.000 1.076 170 L CA 0.829 55.694 54.840 0.042 0.000 0.761 170 L CB 0.811 42.894 42.059 0.039 0.000 0.921 170 L HN -0.025 nan 8.230 nan 0.000 0.444 171 D N -1.692 118.733 120.400 0.042 0.000 2.369 171 D HA 0.030 4.672 4.640 0.004 0.000 0.212 171 D C 0.504 176.835 176.300 0.052 0.000 1.326 171 D CA 0.403 54.426 54.000 0.038 0.000 0.933 171 D CB 1.106 41.923 40.800 0.028 0.000 1.516 171 D HN 0.129 nan 8.370 nan 0.000 0.557 172 S N 1.322 117.051 115.700 0.049 0.000 2.547 172 S HA -0.125 4.347 4.470 0.004 0.000 0.235 172 S C 1.549 176.186 174.600 0.061 0.000 0.980 172 S CA 1.171 59.402 58.200 0.052 0.000 0.941 172 S CB -0.167 63.057 63.200 0.040 0.000 0.763 172 S HN 0.378 nan 8.310 nan 0.000 0.532 173 S N 0.766 116.504 115.700 0.063 0.000 2.517 173 S HA 0.285 4.757 4.470 0.004 0.000 0.214 173 S C 1.581 176.246 174.600 0.108 0.000 0.991 173 S CA -0.243 57.998 58.200 0.068 0.000 0.906 173 S CB -0.614 62.614 63.200 0.048 0.000 0.789 173 S HN 0.463 nan 8.310 nan 0.000 0.513 174 L N 0.815 122.112 121.223 0.123 0.000 2.083 174 L HA 0.108 4.450 4.340 0.004 0.000 0.209 174 L C 2.385 179.477 176.870 0.369 0.000 1.083 174 L CA 1.337 56.278 54.840 0.168 0.000 0.752 174 L CB -0.356 41.743 42.059 0.065 0.000 0.899 174 L HN 0.363 nan 8.230 nan 0.000 0.433 175 I N -0.468 120.331 120.570 0.381 0.000 3.444 175 I HA -0.182 3.990 4.170 0.004 0.000 0.287 175 I C 2.396 178.698 176.117 0.307 0.000 1.302 175 I CA 0.569 62.132 61.300 0.439 0.000 1.368 175 I CB 0.078 38.205 38.000 0.212 0.000 1.048 175 I HN 0.311 nan 8.210 nan 0.000 0.487 176 S N -0.936 114.885 115.700 0.201 0.000 2.399 176 S HA -0.125 4.347 4.470 0.004 0.000 0.231 176 S C 1.817 176.424 174.600 0.011 0.000 1.022 176 S CA 1.439 59.689 58.200 0.083 0.000 0.983 176 S CB -0.321 62.908 63.200 0.049 0.000 0.803 176 S HN 0.400 nan 8.310 nan 0.000 0.480 177 S N 0.472 116.137 115.700 -0.059 0.000 2.593 177 S HA 0.374 4.846 4.470 0.004 0.000 0.217 177 S C -0.551 173.701 174.600 -0.581 0.000 0.966 177 S CA -0.175 57.807 58.200 -0.363 0.000 0.914 177 S CB -0.247 62.626 63.200 -0.546 0.000 0.776 177 S HN 0.558 nan 8.310 nan 0.000 0.523 178 F N 1.969 121.936 119.950 0.029 0.000 2.453 178 F HA 0.359 4.887 4.527 0.003 0.000 0.358 178 F C -1.840 173.927 175.800 -0.056 0.000 1.129 178 F CA -2.360 55.634 58.000 -0.010 0.000 1.200 178 F CB 1.304 40.292 39.000 -0.019 0.000 1.431 178 F HN -0.044 nan 8.300 nan 0.000 0.503 179 P HA -0.133 nan 4.420 nan 0.000 0.217 179 P C 1.702 179.001 177.300 -0.001 0.000 1.151 179 P CA 1.304 64.410 63.100 0.010 0.000 0.828 179 P CB 0.557 32.249 31.700 -0.014 0.000 0.788 180 L N -1.068 120.160 121.223 0.009 0.000 2.083 180 L HA -0.125 4.217 4.340 0.004 0.000 0.209 180 L C 2.779 179.609 176.870 -0.066 0.000 1.083 180 L CA 1.176 56.002 54.840 -0.024 0.000 0.752 180 L CB -1.003 41.045 42.059 -0.018 0.000 0.899 180 L HN -0.119 nan 8.230 nan 0.000 0.433 181 L N -0.596 120.576 121.223 -0.084 0.000 2.141 181 L HA -0.176 4.166 4.340 0.004 0.000 0.209 181 L C 2.583 179.349 176.870 -0.173 0.000 1.094 181 L CA 1.102 55.820 54.840 -0.202 0.000 0.763 181 L CB -0.368 41.449 42.059 -0.404 0.000 0.908 181 L HN 0.198 nan 8.230 nan 0.000 0.437 182 K N -0.009 120.332 120.400 -0.099 0.000 2.057 182 K HA -0.119 4.204 4.320 0.004 0.000 0.206 182 K C 2.218 178.770 176.600 -0.080 0.000 1.050 182 K CA 1.329 57.566 56.287 -0.083 0.000 0.935 182 K CB -0.141 32.336 32.500 -0.038 0.000 0.715 182 K HN 0.278 nan 8.250 nan 0.000 0.439 183 A N 1.096 123.874 122.820 -0.070 0.000 1.929 183 A HA -0.113 4.209 4.320 0.004 0.000 0.216 183 A C 1.996 179.530 177.584 -0.083 0.000 1.176 183 A CA 0.836 52.834 52.037 -0.065 0.000 0.628 183 A CB -0.427 18.540 19.000 -0.056 0.000 0.816 183 A HN 0.232 nan 8.150 nan 0.000 0.444 184 L N 0.460 121.619 121.223 -0.105 0.000 2.012 184 L HA -0.188 4.154 4.340 0.004 0.000 0.210 184 L C 2.271 179.083 176.870 -0.096 0.000 1.073 184 L CA 2.764 57.531 54.840 -0.122 0.000 0.748 184 L CB -0.725 41.246 42.059 -0.146 0.000 0.891 184 L HN 0.481 nan 8.230 nan 0.000 0.431 185 K N -1.641 118.692 120.400 -0.111 0.000 2.103 185 K HA -0.189 4.134 4.320 0.004 0.000 0.207 185 K C 1.845 178.438 176.600 -0.012 0.000 1.048 185 K CA 1.988 58.221 56.287 -0.090 0.000 0.930 185 K CB -0.178 32.208 32.500 -0.190 0.000 0.716 185 K HN 0.448 nan 8.250 nan 0.000 0.444 186 T N 0.393 114.931 114.554 -0.027 0.000 2.770 186 T HA -0.016 4.336 4.350 0.004 0.000 0.263 186 T C 1.810 176.521 174.700 0.018 0.000 1.039 186 T CA 0.940 63.044 62.100 0.006 0.000 1.142 186 T CB -0.070 68.791 68.868 -0.012 0.000 0.868 186 T HN 0.294 nan 8.240 nan 0.000 0.435 187 R N 0.409 120.900 120.500 -0.016 0.000 2.081 187 R HA -0.006 4.336 4.340 0.004 0.000 0.235 187 R C 2.311 178.624 176.300 0.021 0.000 1.131 187 R CA 1.089 57.175 56.100 -0.022 0.000 0.960 187 R CB -0.303 29.940 30.300 -0.096 0.000 0.856 187 R HN 0.300 nan 8.270 nan 0.000 0.436 188 I N 0.478 121.070 120.570 0.037 0.000 2.286 188 I HA -0.154 4.018 4.170 0.004 0.000 0.245 188 I C 2.003 178.204 176.117 0.141 0.000 1.104 188 I CA 1.321 62.681 61.300 0.099 0.000 1.397 188 I CB -1.030 37.032 38.000 0.103 0.000 1.072 188 I HN 0.041 nan 8.210 nan 0.000 0.417 189 S N 1.323 117.123 115.700 0.168 0.000 2.442 189 S HA -0.099 4.373 4.470 0.004 0.000 0.236 189 S C 1.460 176.128 174.600 0.114 0.000 1.007 189 S CA 0.860 59.177 58.200 0.196 0.000 0.965 189 S CB -0.270 63.090 63.200 0.268 0.000 0.773 189 S HN 0.482 nan 8.310 nan 0.000 0.504 190 N N 0.879 119.630 118.700 0.084 0.000 2.280 190 N HA 0.192 4.934 4.740 0.004 0.000 0.192 190 N C -0.273 175.268 175.510 0.051 0.000 1.109 190 N CA 0.057 53.142 53.050 0.057 0.000 0.855 190 N CB 0.146 38.659 38.487 0.043 0.000 0.974 190 N HN 0.378 nan 8.380 nan 0.000 0.482 191 L N 2.890 124.151 121.223 0.064 0.000 2.477 191 L HA 0.072 4.414 4.340 0.004 0.000 0.272 191 L C -0.847 176.044 176.870 0.036 0.000 1.157 191 L CA -1.120 53.754 54.840 0.057 0.000 0.889 191 L CB 0.521 42.625 42.059 0.075 0.000 1.158 191 L HN -0.161 nan 8.230 nan 0.000 0.473 192 P HA -0.292 nan 4.420 nan 0.000 0.222 192 P C 1.479 178.781 177.300 0.003 0.000 1.157 192 P CA 2.213 65.320 63.100 0.012 0.000 0.905 192 P CB -0.182 31.523 31.700 0.008 0.000 0.792 193 T N -3.005 111.548 114.554 -0.003 0.000 2.777 193 T HA -0.073 4.280 4.350 0.004 0.000 0.266 193 T C 1.932 176.620 174.700 -0.019 0.000 1.040 193 T CA 1.386 63.474 62.100 -0.020 0.000 1.141 193 T CB -1.446 67.397 68.868 -0.042 0.000 0.868 193 T HN -0.073 nan 8.240 nan 0.000 0.444 194 V N 2.001 121.910 119.914 -0.008 0.000 2.358 194 V HA -0.111 4.011 4.120 0.004 0.000 0.246 194 V C 2.817 178.911 176.094 0.001 0.000 1.047 194 V CA 1.940 64.234 62.300 -0.010 0.000 1.035 194 V CB -0.763 31.098 31.823 0.063 0.000 0.658 194 V HN 0.518 nan 8.190 nan 0.000 0.452 195 K N 0.534 120.941 120.400 0.013 0.000 2.032 195 K HA -0.280 4.042 4.320 0.004 0.000 0.209 195 K C 2.298 178.884 176.600 -0.022 0.000 1.048 195 K CA 2.064 58.352 56.287 0.002 0.000 0.927 195 K CB -0.200 32.307 32.500 0.012 0.000 0.712 195 K HN 0.365 nan 8.250 nan 0.000 0.441 196 K N -0.453 119.940 120.400 -0.011 0.000 2.147 196 K HA -0.171 4.151 4.320 0.004 0.000 0.205 196 K C 1.933 178.518 176.600 -0.025 0.000 1.049 196 K CA 1.364 57.639 56.287 -0.020 0.000 0.936 196 K CB -0.176 32.318 32.500 -0.010 0.000 0.722 196 K HN 0.152 nan 8.250 nan 0.000 0.446 197 F N 0.956 120.787 119.950 -0.198 0.000 2.325 197 F HA 0.008 4.537 4.527 0.004 0.000 0.299 197 F C 1.408 177.008 175.800 -0.333 0.000 1.090 197 F CA 0.875 58.705 58.000 -0.285 0.000 1.392 197 F CB 0.158 38.912 39.000 -0.410 0.000 1.053 197 F HN -0.055 nan 8.300 nan 0.000 0.521 198 L N -0.370 120.689 121.223 -0.274 0.000 2.478 198 L HA -0.006 4.336 4.340 0.004 0.000 0.223 198 L C 0.915 177.639 176.870 -0.244 0.000 1.140 198 L CA 0.224 54.865 54.840 -0.331 0.000 0.842 198 L CB -0.460 41.467 42.059 -0.221 0.000 0.953 198 L HN 0.071 nan 8.230 nan 0.000 0.452 199 Q N 0.073 119.760 119.800 -0.189 0.000 2.368 199 Q HA 0.195 4.537 4.340 0.004 0.000 0.237 199 Q C -2.066 173.845 176.000 -0.149 0.000 0.987 199 Q CA -1.857 53.867 55.803 -0.131 0.000 0.896 199 Q CB 0.599 29.284 28.738 -0.088 0.000 1.241 199 Q HN -0.069 nan 8.270 nan 0.000 0.485 200 P HA 0.007 nan 4.420 nan 0.000 0.267 200 P C 0.167 177.408 177.300 -0.098 0.000 1.200 200 P CA 0.791 63.833 63.100 -0.097 0.000 0.772 200 P CB 0.462 32.124 31.700 -0.063 0.000 0.855 201 G N 0.606 109.349 108.800 -0.096 0.000 2.195 201 G HA2 -0.233 3.729 3.960 0.004 0.000 0.246 201 G HA3 -0.233 3.729 3.960 0.004 0.000 0.246 201 G C 0.438 175.281 174.900 -0.096 0.000 0.984 201 G CA 0.285 45.338 45.100 -0.079 0.000 0.633 201 G HN 0.861 nan 8.290 nan 0.000 0.525 202 S N 0.239 115.846 115.700 -0.154 0.000 2.655 202 S HA 0.626 5.098 4.470 0.004 0.000 0.265 202 S C -1.037 173.472 174.600 -0.151 0.000 1.240 202 S CA -0.343 57.745 58.200 -0.187 0.000 0.986 202 S CB 1.534 64.530 63.200 -0.340 0.000 0.985 202 S HN -0.003 nan 8.310 nan 0.000 0.562 203 P HA 0.154 nan 4.420 nan 0.000 0.247 203 P C 0.108 177.444 177.300 0.060 0.000 1.225 203 P CA 0.137 63.311 63.100 0.123 0.000 0.768 203 P CB -0.049 31.883 31.700 0.387 0.000 1.020 204 R N 1.394 121.677 120.500 -0.362 0.000 2.491 204 R HA 0.137 4.479 4.340 0.004 0.000 0.283 204 R C 0.136 176.377 176.300 -0.099 0.000 1.072 204 R CA 0.020 55.867 56.100 -0.421 0.000 1.048 204 R CB 0.371 30.094 30.300 -0.962 0.000 0.983 204 R HN -0.149 nan 8.270 nan 0.000 0.450 205 K N 5.306 125.740 120.400 0.056 0.000 2.123 205 K HA 0.409 4.731 4.320 0.004 0.000 0.259 205 K C -2.302 174.320 176.600 0.036 0.000 0.960 205 K CA -1.994 54.333 56.287 0.066 0.000 0.872 205 K CB 1.582 34.164 32.500 0.137 0.000 1.079 205 K HN 0.537 nan 8.250 nan 0.000 0.440 206 P HA 0.275 nan 4.420 nan 0.000 0.276 206 P C -2.563 174.677 177.300 -0.099 0.000 1.261 206 P CA -1.519 61.559 63.100 -0.036 0.000 0.800 206 P CB -0.441 31.230 31.700 -0.048 0.000 1.066 207 P HA 0.142 nan 4.420 nan 0.000 0.270 207 P C -2.147 174.961 177.300 -0.320 0.000 1.227 207 P CA -1.118 61.862 63.100 -0.199 0.000 0.788 207 P CB -1.538 30.092 31.700 -0.116 0.000 0.926 208 P HA 0.077 nan 4.420 nan 0.000 0.271 208 P C -0.715 176.451 177.300 -0.224 0.000 1.220 208 P CA 0.249 62.971 63.100 -0.630 0.000 0.768 208 P CB 0.450 31.734 31.700 -0.694 0.000 0.848 209 D N 1.100 121.449 120.400 -0.086 0.000 2.569 209 D HA 0.153 4.795 4.640 0.004 0.000 0.266 209 D C 0.960 177.271 176.300 0.018 0.000 1.164 209 D CA -0.749 53.234 54.000 -0.027 0.000 1.071 209 D CB 0.569 41.359 40.800 -0.015 0.000 1.183 209 D HN 0.266 nan 8.370 nan 0.000 0.613 210 E N -0.662 119.538 120.200 0.000 0.000 2.058 210 E HA -0.114 4.238 4.350 0.004 0.000 0.194 210 E C 2.021 178.627 176.600 0.010 0.000 0.997 210 E CA 0.895 57.294 56.400 -0.001 0.000 0.801 210 E CB -0.148 29.547 29.700 -0.008 0.000 0.746 210 E HN 0.439 nan 8.360 nan 0.000 0.450 211 I N 0.447 121.025 120.570 0.014 0.000 2.151 211 I HA -0.335 3.837 4.170 0.004 0.000 0.243 211 I C 2.461 178.583 176.117 0.007 0.000 1.080 211 I CA 1.483 62.788 61.300 0.007 0.000 1.339 211 I CB -0.405 37.599 38.000 0.007 0.000 1.039 211 I HN 0.228 nan 8.210 nan 0.000 0.409 212 Y N 1.247 121.492 120.300 -0.092 0.000 2.165 212 Y HA -0.241 4.311 4.550 0.004 0.000 0.286 212 Y C 2.423 178.233 175.900 -0.150 0.000 1.155 212 Y CA 1.696 59.725 58.100 -0.118 0.000 1.164 212 Y CB -0.406 37.987 38.460 -0.111 0.000 0.978 212 Y HN -0.135 nan 8.280 nan 0.000 0.513 213 V N 2.489 122.324 119.914 -0.131 0.000 2.255 213 V HA -0.346 3.776 4.120 0.004 0.000 0.247 213 V C 2.615 178.644 176.094 -0.108 0.000 1.051 213 V CA 2.625 64.766 62.300 -0.264 0.000 1.018 213 V CB -0.795 30.934 31.823 -0.157 0.000 0.641 213 V HN 0.599 nan 8.190 nan 0.000 0.445 214 R N -0.377 120.113 120.500 -0.016 0.000 2.200 214 R HA -0.055 4.287 4.340 0.004 0.000 0.208 214 R C 1.978 178.260 176.300 -0.031 0.000 1.033 214 R CA 1.456 57.600 56.100 0.074 0.000 1.000 214 R CB -0.946 29.379 30.300 0.042 0.000 0.906 214 R HN 0.432 nan 8.270 nan 0.000 0.462 215 T N 1.514 115.983 114.554 -0.141 0.000 2.708 215 T HA -0.078 4.274 4.350 0.004 0.000 0.266 215 T C 2.014 176.488 174.700 -0.377 0.000 1.037 215 T CA 1.582 63.556 62.100 -0.211 0.000 1.146 215 T CB -0.221 68.522 68.868 -0.209 0.000 0.865 215 T HN 0.036 nan 8.240 nan 0.000 0.435 216 V N 0.330 119.891 119.914 -0.588 0.000 2.287 216 V HA -0.213 3.909 4.120 0.004 0.000 0.248 216 V C 2.162 177.926 176.094 -0.549 0.000 1.053 216 V CA 1.662 63.445 62.300 -0.862 0.000 1.027 216 V CB -0.817 30.478 31.823 -0.880 0.000 0.646 216 V HN 0.465 nan 8.190 nan 0.000 0.447 217 Y N 0.825 120.985 120.300 -0.234 0.000 2.333 217 Y HA -0.121 4.431 4.550 0.004 0.000 0.290 217 Y C 2.355 178.209 175.900 -0.077 0.000 1.144 217 Y CA 1.282 59.325 58.100 -0.094 0.000 1.228 217 Y CB -0.469 37.974 38.460 -0.028 0.000 0.985 217 Y HN 0.338 nan 8.280 nan 0.000 0.542 218 N N -0.404 118.310 118.700 0.024 0.000 2.521 218 N HA -0.006 4.736 4.740 0.004 0.000 0.188 218 N C 1.275 176.777 175.510 -0.013 0.000 1.146 218 N CA 0.927 53.979 53.050 0.003 0.000 0.893 218 N CB 0.112 38.583 38.487 -0.026 0.000 0.975 218 N HN 0.427 nan 8.380 nan 0.000 0.451 219 I N -1.608 118.927 120.570 -0.058 0.000 3.812 219 I HA 0.083 4.255 4.170 0.004 0.000 0.292 219 I C 0.485 176.707 176.117 0.174 0.000 1.206 219 I CA -0.149 61.159 61.300 0.013 0.000 1.370 219 I CB 0.109 38.059 38.000 -0.083 0.000 1.328 219 I HN -0.179 nan 8.210 nan 0.000 0.453 220 F N 0.000 119.900 119.950 -0.084 0.000 2.286 220 F HA 0.000 4.529 4.527 0.003 0.000 0.279 220 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 220 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574