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 1jax_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVALLGGTG NLGKGLALRL ATLGHEIVVG SRREEKAEAK AAEYRRIAGD DATA SEQUENCE ASITGMKNED AAEACDIAVL TIPWEHAIDT ARDLKNILRE KIVVSPLVPV DATA SEQUENCE SRGAKGFTYS SERSAAEIVA EVLESEKVVS ALHTIPAARF ANLDEKFDWD DATA SEQUENCE VPVCGDDDES KKVVMSLISE IDGLRPLDAG PLSNSRLVES LTPLILNIMR DATA SEQUENCE FNGMGELGIK FL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.425 55.300 0.208 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 R N 1.068 121.623 120.500 0.092 0.000 2.229 2 R HA 0.740 5.086 4.340 0.010 0.000 0.328 2 R C -1.315 175.012 176.300 0.045 0.000 1.009 2 R CA -0.751 55.391 56.100 0.070 0.000 0.864 2 R CB 1.943 32.274 30.300 0.052 0.000 1.085 2 R HN 0.479 nan 8.270 nan 0.000 0.453 3 V N 2.434 122.373 119.914 0.043 0.000 2.444 3 V HA 0.500 4.626 4.120 0.010 0.000 0.294 3 V C -0.118 175.998 176.094 0.036 0.000 1.022 3 V CA -0.945 61.368 62.300 0.021 0.000 0.850 3 V CB 1.656 33.475 31.823 -0.007 0.000 0.992 3 V HN 0.888 nan 8.190 nan 0.000 0.426 4 A N 6.040 128.879 122.820 0.031 0.000 2.290 4 A HA 0.844 5.170 4.320 0.010 0.000 0.310 4 A C -0.541 177.067 177.584 0.040 0.000 1.202 4 A CA -0.453 51.606 52.037 0.038 0.000 0.837 4 A CB 0.489 19.508 19.000 0.031 0.000 1.139 4 A HN 0.848 nan 8.150 nan 0.000 0.509 5 L N 4.181 125.436 121.223 0.054 0.000 2.335 5 L HA 0.293 4.639 4.340 0.010 0.000 0.268 5 L C -0.677 176.228 176.870 0.059 0.000 1.037 5 L CA -0.227 54.650 54.840 0.061 0.000 0.895 5 L CB 0.500 42.612 42.059 0.088 0.000 1.266 5 L HN 0.592 nan 8.230 nan 0.000 0.439 6 L N 3.429 124.680 121.223 0.046 0.000 2.410 6 L HA 0.247 4.593 4.340 0.010 0.000 0.273 6 L C 1.370 178.269 176.870 0.048 0.000 1.144 6 L CA 0.201 55.066 54.840 0.041 0.000 0.863 6 L CB 0.470 42.550 42.059 0.036 0.000 1.140 6 L HN 0.904 nan 8.230 nan 0.000 0.463 7 G N 2.556 111.382 108.800 0.043 0.000 2.198 7 G HA2 -0.257 3.709 3.960 0.010 0.000 0.260 7 G HA3 -0.257 3.709 3.960 0.010 0.000 0.260 7 G C 0.740 175.680 174.900 0.068 0.000 1.025 7 G CA 0.144 45.272 45.100 0.047 0.000 0.769 7 G HN 1.020 nan 8.290 nan 0.000 0.507 8 G N 0.110 108.959 108.800 0.083 0.000 3.352 8 G HA2 0.370 4.336 3.960 0.010 0.000 0.236 8 G HA3 0.370 4.336 3.960 0.010 0.000 0.236 8 G C 1.201 176.216 174.900 0.192 0.000 1.324 8 G CA 1.347 46.526 45.100 0.130 0.000 1.404 8 G HN 1.265 nan 8.290 nan 0.000 0.542 9 T N -3.410 111.224 114.554 0.135 0.000 3.086 9 T HA 0.402 4.758 4.350 0.010 0.000 0.250 9 T C 1.207 176.002 174.700 0.159 0.000 1.074 9 T CA 0.182 62.364 62.100 0.138 0.000 0.988 9 T CB 1.043 69.940 68.868 0.047 0.000 0.988 9 T HN 0.210 nan 8.240 nan 0.000 0.530 10 G N 0.774 109.658 108.800 0.141 0.000 2.568 10 G HA2 0.362 4.328 3.960 0.010 0.000 0.293 10 G HA3 0.362 4.328 3.960 0.010 0.000 0.293 10 G C 0.536 175.501 174.900 0.109 0.000 1.347 10 G CA -0.709 44.456 45.100 0.110 0.000 1.039 10 G HN 0.081 nan 8.290 nan 0.000 0.523 11 N N -0.963 117.783 118.700 0.076 0.000 2.188 11 N HA -0.103 4.643 4.740 0.010 0.000 0.184 11 N C 2.164 177.720 175.510 0.076 0.000 1.018 11 N CA 0.565 53.653 53.050 0.063 0.000 0.858 11 N CB -0.256 38.265 38.487 0.057 0.000 0.989 11 N HN 0.308 nan 8.380 nan 0.000 0.426 12 L N 0.967 122.236 121.223 0.077 0.000 2.027 12 L HA 0.045 4.391 4.340 0.010 0.000 0.206 12 L C 2.073 179.010 176.870 0.111 0.000 1.074 12 L CA 1.817 56.721 54.840 0.107 0.000 0.745 12 L CB -1.131 40.947 42.059 0.030 0.000 0.898 12 L HN 0.110 nan 8.230 nan 0.000 0.433 13 G N -0.624 108.223 108.800 0.079 0.000 2.446 13 G HA2 -0.354 3.612 3.960 0.010 0.000 0.217 13 G HA3 -0.354 3.612 3.960 0.010 0.000 0.217 13 G C 1.697 176.575 174.900 -0.036 0.000 1.168 13 G CA 0.931 46.078 45.100 0.078 0.000 0.771 13 G HN 0.479 nan 8.290 nan 0.000 0.551 14 K N 0.346 120.667 120.400 -0.132 0.000 2.032 14 K HA -0.050 4.276 4.320 0.010 0.000 0.209 14 K C 2.617 178.958 176.600 -0.432 0.000 1.048 14 K CA 1.664 57.592 56.287 -0.598 0.000 0.927 14 K CB -0.716 31.563 32.500 -0.369 0.000 0.712 14 K HN 0.221 nan 8.250 nan 0.000 0.441 15 G N 1.357 110.043 108.800 -0.190 0.000 2.421 15 G HA2 -0.230 3.736 3.960 0.010 0.000 0.216 15 G HA3 -0.230 3.736 3.960 0.010 0.000 0.216 15 G C 1.535 176.247 174.900 -0.314 0.000 1.171 15 G CA 0.881 45.795 45.100 -0.309 0.000 0.775 15 G HN 0.242 nan 8.290 nan 0.000 0.543 16 L N 0.611 121.850 121.223 0.027 0.000 2.046 16 L HA -0.037 4.309 4.340 0.010 0.000 0.208 16 L C 3.428 180.285 176.870 -0.023 0.000 1.077 16 L CA 0.987 55.883 54.840 0.095 0.000 0.747 16 L CB -0.398 41.753 42.059 0.153 0.000 0.896 16 L HN 0.312 nan 8.230 nan 0.000 0.432 17 A N 0.213 122.983 122.820 -0.084 0.000 1.877 17 A HA -0.170 4.156 4.320 0.010 0.000 0.216 17 A C 2.238 179.769 177.584 -0.089 0.000 1.186 17 A CA 1.473 53.472 52.037 -0.063 0.000 0.620 17 A CB -0.719 18.239 19.000 -0.070 0.000 0.822 17 A HN 0.347 nan 8.150 nan 0.000 0.443 18 L N -1.267 119.836 121.223 -0.200 0.000 2.017 18 L HA -0.183 4.163 4.340 0.010 0.000 0.208 18 L C 2.920 179.729 176.870 -0.102 0.000 1.073 18 L CA 1.598 56.347 54.840 -0.151 0.000 0.745 18 L CB -0.504 41.429 42.059 -0.209 0.000 0.894 18 L HN 0.348 nan 8.230 nan 0.000 0.432 19 R N -0.097 120.319 120.500 -0.140 0.000 2.073 19 R HA -0.055 4.291 4.340 0.010 0.000 0.229 19 R C 2.304 178.616 176.300 0.019 0.000 1.120 19 R CA 1.009 57.059 56.100 -0.084 0.000 0.967 19 R CB -0.289 29.919 30.300 -0.154 0.000 0.862 19 R HN 0.290 nan 8.270 nan 0.000 0.436 20 L N 0.121 121.375 121.223 0.052 0.000 2.109 20 L HA -0.063 4.283 4.340 0.010 0.000 0.207 20 L C 2.630 179.605 176.870 0.176 0.000 1.086 20 L CA 0.968 55.900 54.840 0.154 0.000 0.760 20 L CB -0.502 41.614 42.059 0.094 0.000 0.910 20 L HN 0.233 nan 8.230 nan 0.000 0.437 21 A N -0.448 122.427 122.820 0.091 0.000 1.930 21 A HA -0.173 4.153 4.320 0.010 0.000 0.217 21 A C 2.320 179.926 177.584 0.038 0.000 1.175 21 A CA 2.120 54.201 52.037 0.073 0.000 0.627 21 A CB -0.811 18.223 19.000 0.055 0.000 0.815 21 A HN 0.345 nan 8.150 nan 0.000 0.443 22 T N 0.244 114.812 114.554 0.023 0.000 2.929 22 T HA -0.006 4.350 4.350 0.010 0.000 0.271 22 T C 1.412 176.112 174.700 -0.001 0.000 1.085 22 T CA 1.077 63.179 62.100 0.004 0.000 1.125 22 T CB -0.283 68.579 68.868 -0.009 0.000 0.874 22 T HN 0.365 nan 8.240 nan 0.000 0.494 23 L N 0.023 121.258 121.223 0.020 0.000 2.591 23 L HA 0.275 4.621 4.340 0.010 0.000 0.228 23 L C 1.890 178.679 176.870 -0.134 0.000 1.133 23 L CA 0.347 55.180 54.840 -0.011 0.000 0.880 23 L CB -0.078 42.033 42.059 0.087 0.000 1.033 23 L HN 0.462 nan 8.230 nan 0.000 0.450 24 G N -1.350 107.384 108.800 -0.109 0.000 2.176 24 G HA2 -0.205 3.761 3.960 0.010 0.000 0.232 24 G HA3 -0.205 3.761 3.960 0.010 0.000 0.232 24 G C 0.227 175.002 174.900 -0.207 0.000 0.986 24 G CA -0.502 44.504 45.100 -0.157 0.000 0.643 24 G HN 0.349 nan 8.290 nan 0.000 0.522 25 H N 0.892 119.973 119.070 0.019 0.000 2.615 25 H HA 0.383 4.945 4.556 0.009 0.000 0.363 25 H C 0.207 175.549 175.328 0.024 0.000 1.148 25 H CA 0.173 56.234 56.048 0.023 0.000 1.401 25 H CB 0.786 30.564 29.762 0.028 0.000 1.461 25 H HN 0.431 nan 8.280 nan 0.000 0.588 26 E N 2.178 122.466 120.200 0.146 0.000 2.130 26 E HA 0.206 4.562 4.350 0.010 0.000 0.284 26 E C -0.115 176.543 176.600 0.097 0.000 1.018 26 E CA -0.457 55.998 56.400 0.092 0.000 0.817 26 E CB 0.845 30.584 29.700 0.066 0.000 1.078 26 E HN 0.236 nan 8.360 nan 0.000 0.396 27 I N 3.482 124.106 120.570 0.090 0.000 2.392 27 I HA 0.264 4.440 4.170 0.010 0.000 0.295 27 I C -0.121 176.042 176.117 0.077 0.000 0.985 27 I CA -0.835 60.516 61.300 0.086 0.000 1.221 27 I CB 1.430 39.489 38.000 0.098 0.000 1.366 27 I HN 0.225 nan 8.210 nan 0.000 0.467 28 V N 6.845 126.801 119.914 0.068 0.000 2.407 28 V HA 0.322 4.448 4.120 0.010 0.000 0.291 28 V C 0.091 176.224 176.094 0.066 0.000 1.018 28 V CA -0.788 61.547 62.300 0.058 0.000 0.842 28 V CB 2.082 33.930 31.823 0.042 0.000 0.996 28 V HN 0.419 nan 8.190 nan 0.000 0.426 29 V N 4.403 124.359 119.914 0.069 0.000 2.488 29 V HA 0.619 4.745 4.120 0.010 0.000 0.277 29 V C 0.939 177.055 176.094 0.037 0.000 1.046 29 V CA 0.114 62.459 62.300 0.075 0.000 0.986 29 V CB 1.337 33.197 31.823 0.063 0.000 0.989 29 V HN 0.943 nan 8.190 nan 0.000 0.475 30 G N 2.949 111.773 108.800 0.040 0.000 2.420 30 G HA2 0.637 4.603 3.960 0.010 0.000 0.331 30 G HA3 0.637 4.603 3.960 0.010 0.000 0.331 30 G C -0.710 174.200 174.900 0.016 0.000 1.168 30 G CA -0.327 44.786 45.100 0.023 0.000 0.936 30 G HN 0.736 nan 8.290 nan 0.000 0.479 31 S N -0.235 115.466 115.700 0.003 0.000 2.625 31 S HA 0.386 4.862 4.470 0.010 0.000 0.271 31 S C 1.185 175.777 174.600 -0.013 0.000 1.161 31 S CA -0.625 57.573 58.200 -0.005 0.000 0.820 31 S CB 1.770 64.961 63.200 -0.014 0.000 1.137 31 S HN 0.722 nan 8.310 nan 0.000 0.470 32 R N 0.673 121.159 120.500 -0.022 0.000 2.081 32 R HA 0.082 4.428 4.340 0.010 0.000 0.235 32 R C 0.105 176.389 176.300 -0.026 0.000 1.131 32 R CA 1.108 57.191 56.100 -0.029 0.000 0.960 32 R CB 0.007 30.279 30.300 -0.047 0.000 0.856 32 R HN 0.416 nan 8.270 nan 0.000 0.436 33 R N 0.833 121.317 120.500 -0.026 0.000 2.338 33 R HA 0.039 4.385 4.340 0.010 0.000 0.317 33 R C 0.291 176.578 176.300 -0.023 0.000 0.968 33 R CA -0.167 55.918 56.100 -0.024 0.000 0.849 33 R CB 1.586 31.870 30.300 -0.026 0.000 1.128 33 R HN 0.304 nan 8.270 nan 0.000 0.448 34 E N 3.024 123.212 120.200 -0.020 0.000 2.118 34 E HA -0.236 4.120 4.350 0.010 0.000 0.195 34 E C 1.264 177.849 176.600 -0.025 0.000 0.992 34 E CA 1.640 58.028 56.400 -0.019 0.000 0.804 34 E CB 0.365 30.056 29.700 -0.015 0.000 0.741 34 E HN 0.658 nan 8.360 nan 0.000 0.458 35 E N 0.693 120.878 120.200 -0.025 0.000 2.110 35 E HA -0.267 4.089 4.350 0.010 0.000 0.193 35 E C 2.025 178.603 176.600 -0.037 0.000 0.988 35 E CA 1.347 57.730 56.400 -0.028 0.000 0.804 35 E CB -0.226 29.460 29.700 -0.024 0.000 0.745 35 E HN 0.007 nan 8.360 nan 0.000 0.458 36 K N 1.618 121.996 120.400 -0.037 0.000 2.025 36 K HA -0.035 4.291 4.320 0.010 0.000 0.207 36 K C 2.148 178.711 176.600 -0.062 0.000 1.049 36 K CA 1.777 58.037 56.287 -0.045 0.000 0.933 36 K CB -0.618 31.861 32.500 -0.035 0.000 0.714 36 K HN 0.186 nan 8.250 nan 0.000 0.438 37 A N 0.935 123.724 122.820 -0.052 0.000 1.902 37 A HA -0.163 4.163 4.320 0.010 0.000 0.217 37 A C 1.978 179.512 177.584 -0.083 0.000 1.181 37 A CA 1.832 53.833 52.037 -0.061 0.000 0.623 37 A CB -0.556 18.426 19.000 -0.031 0.000 0.818 37 A HN 0.530 nan 8.150 nan 0.000 0.443 38 E N -0.296 119.866 120.200 -0.062 0.000 2.106 38 E HA -0.080 4.276 4.350 0.010 0.000 0.192 38 E C 2.286 178.835 176.600 -0.085 0.000 0.984 38 E CA 0.813 57.177 56.400 -0.061 0.000 0.806 38 E CB -0.254 29.422 29.700 -0.039 0.000 0.750 38 E HN 0.629 nan 8.360 nan 0.000 0.458 39 A N 1.675 124.442 122.820 -0.089 0.000 1.898 39 A HA -0.158 4.168 4.320 0.010 0.000 0.216 39 A C 2.037 179.521 177.584 -0.166 0.000 1.181 39 A CA 1.101 53.079 52.037 -0.097 0.000 0.620 39 A CB -0.108 18.847 19.000 -0.074 0.000 0.819 39 A HN -0.049 nan 8.150 nan 0.000 0.442 40 K N -0.192 120.066 120.400 -0.237 0.000 2.103 40 K HA 0.040 4.366 4.320 0.010 0.000 0.204 40 K C 2.263 178.448 176.600 -0.693 0.000 1.052 40 K CA 1.139 57.138 56.287 -0.480 0.000 0.945 40 K CB -0.599 31.615 32.500 -0.477 0.000 0.722 40 K HN 0.430 nan 8.250 nan 0.000 0.443 41 A N 1.513 124.103 122.820 -0.383 0.000 1.902 41 A HA -0.128 4.198 4.320 0.010 0.000 0.217 41 A C 2.397 179.901 177.584 -0.133 0.000 1.181 41 A CA 2.085 53.989 52.037 -0.222 0.000 0.623 41 A CB -0.562 18.391 19.000 -0.079 0.000 0.818 41 A HN 0.297 nan 8.150 nan 0.000 0.443 42 A N -0.386 122.362 122.820 -0.119 0.000 1.902 42 A HA -0.204 4.122 4.320 0.010 0.000 0.217 42 A C 2.049 179.609 177.584 -0.040 0.000 1.181 42 A CA 1.852 53.854 52.037 -0.057 0.000 0.623 42 A CB -0.583 18.387 19.000 -0.051 0.000 0.818 42 A HN 0.685 nan 8.150 nan 0.000 0.443 43 E N -1.314 118.830 120.200 -0.094 0.000 2.058 43 E HA -0.233 4.123 4.350 0.010 0.000 0.194 43 E C 1.802 178.477 176.600 0.125 0.000 0.997 43 E CA 1.571 57.959 56.400 -0.021 0.000 0.801 43 E CB -0.264 29.391 29.700 -0.075 0.000 0.746 43 E HN 0.684 nan 8.360 nan 0.000 0.450 44 Y N 0.649 120.952 120.300 0.006 0.000 2.200 44 Y HA -0.061 4.494 4.550 0.009 0.000 0.290 44 Y C 2.426 178.328 175.900 0.003 0.000 1.137 44 Y CA 0.842 58.945 58.100 0.005 0.000 1.163 44 Y CB -0.691 37.774 38.460 0.007 0.000 0.988 44 Y HN 0.030 nan 8.280 nan 0.000 0.518 45 R N 0.077 120.674 120.500 0.162 0.000 2.105 45 R HA -0.169 4.177 4.340 0.010 0.000 0.239 45 R C 2.318 178.656 176.300 0.064 0.000 1.135 45 R CA 1.432 57.585 56.100 0.089 0.000 0.967 45 R CB -0.300 30.033 30.300 0.054 0.000 0.861 45 R HN 0.342 nan 8.270 nan 0.000 0.442 46 R N 0.273 120.809 120.500 0.060 0.000 2.096 46 R HA -0.091 4.255 4.340 0.010 0.000 0.235 46 R C 2.264 178.590 176.300 0.044 0.000 1.127 46 R CA 1.367 57.493 56.100 0.043 0.000 0.968 46 R CB -0.278 30.044 30.300 0.037 0.000 0.861 46 R HN 0.244 nan 8.270 nan 0.000 0.440 47 I N 0.007 120.614 120.570 0.063 0.000 2.233 47 I HA -0.163 4.013 4.170 0.010 0.000 0.243 47 I C 2.494 178.625 176.117 0.024 0.000 1.093 47 I CA 1.098 62.424 61.300 0.043 0.000 1.380 47 I CB -0.314 37.717 38.000 0.051 0.000 1.067 47 I HN 0.154 nan 8.210 nan 0.000 0.413 48 A N 0.226 123.066 122.820 0.033 0.000 2.014 48 A HA 0.276 4.602 4.320 0.010 0.000 0.218 48 A C 1.628 179.221 177.584 0.015 0.000 1.163 48 A CA 1.324 53.370 52.037 0.016 0.000 0.652 48 A CB -0.734 18.281 19.000 0.024 0.000 0.808 48 A HN 0.580 nan 8.150 nan 0.000 0.449 49 G N -0.690 108.124 108.800 0.022 0.000 2.578 49 G HA2 -0.217 3.749 3.960 0.010 0.000 0.232 49 G HA3 -0.217 3.749 3.960 0.010 0.000 0.232 49 G C -0.296 174.615 174.900 0.017 0.000 1.176 49 G CA 0.144 45.253 45.100 0.015 0.000 0.968 49 G HN 0.340 nan 8.290 nan 0.000 0.583 50 D N 2.732 123.139 120.400 0.011 0.000 2.619 50 D HA 0.575 5.221 4.640 0.010 0.000 0.224 50 D C 0.477 176.784 176.300 0.011 0.000 1.133 50 D CA 1.056 55.062 54.000 0.010 0.000 1.017 50 D CB -0.297 40.506 40.800 0.005 0.000 1.077 50 D HN 0.943 nan 8.370 nan 0.000 0.503 51 A N 0.967 123.799 122.820 0.020 0.000 2.532 51 A HA 0.487 4.812 4.320 0.010 0.000 0.290 51 A C -0.372 177.231 177.584 0.032 0.000 1.143 51 A CA -0.686 51.365 52.037 0.023 0.000 0.728 51 A CB 1.733 20.748 19.000 0.026 0.000 1.317 51 A HN 0.156 nan 8.150 nan 0.000 0.414 52 S N 0.604 116.324 115.700 0.034 0.000 2.681 52 S HA 0.537 5.013 4.470 0.010 0.000 0.313 52 S C -0.695 173.939 174.600 0.058 0.000 1.137 52 S CA -0.188 58.036 58.200 0.040 0.000 1.045 52 S CB -1.263 61.958 63.200 0.036 0.000 1.208 52 S HN 0.371 nan 8.310 nan 0.000 0.523 53 I N 4.610 125.217 120.570 0.062 0.000 2.468 53 I HA 0.318 4.494 4.170 0.010 0.000 0.284 53 I C 0.067 176.219 176.117 0.058 0.000 1.038 53 I CA -0.530 60.821 61.300 0.085 0.000 1.083 53 I CB 2.230 40.309 38.000 0.131 0.000 1.223 53 I HN 0.501 nan 8.210 nan 0.000 0.443 54 T N 1.604 116.187 114.554 0.049 0.000 2.924 54 T HA 0.823 5.178 4.350 0.010 0.000 0.291 54 T C -0.177 174.533 174.700 0.017 0.000 1.045 54 T CA -0.896 61.219 62.100 0.025 0.000 1.015 54 T CB 2.187 71.069 68.868 0.023 0.000 1.103 54 T HN 0.621 nan 8.240 nan 0.000 0.496 55 G N 1.079 109.877 108.800 -0.003 0.000 2.461 55 G HA2 0.680 4.646 3.960 0.010 0.000 0.323 55 G HA3 0.680 4.646 3.960 0.010 0.000 0.323 55 G C -1.050 173.846 174.900 -0.007 0.000 1.229 55 G CA -0.964 44.128 45.100 -0.013 0.000 0.941 55 G HN 0.807 nan 8.290 nan 0.000 0.477 56 M N 0.370 119.968 119.600 -0.003 0.000 2.683 56 M HA 0.371 4.857 4.480 0.010 0.000 0.274 56 M C -0.598 175.700 176.300 -0.003 0.000 1.272 56 M CA -0.944 54.355 55.300 -0.001 0.000 0.833 56 M CB 2.629 35.233 32.600 0.005 0.000 1.708 56 M HN 0.332 nan 8.290 nan 0.000 0.463 57 K N 0.935 121.333 120.400 -0.003 0.000 2.355 57 K HA 0.147 4.473 4.320 0.010 0.000 0.270 57 K C 0.511 177.112 176.600 0.001 0.000 1.003 57 K CA -0.418 55.867 56.287 -0.005 0.000 0.957 57 K CB 0.336 32.832 32.500 -0.006 0.000 0.939 57 K HN 0.471 nan 8.250 nan 0.000 0.482 58 N N 2.579 121.280 118.700 0.001 0.000 2.060 58 N HA -0.223 4.523 4.740 0.010 0.000 0.195 58 N C 1.195 176.710 175.510 0.008 0.000 1.028 58 N CA 1.775 54.829 53.050 0.007 0.000 0.861 58 N CB -0.066 38.425 38.487 0.006 0.000 1.029 58 N HN 0.520 nan 8.380 nan 0.000 0.428 59 E N 0.816 121.019 120.200 0.004 0.000 2.085 59 E HA -0.125 4.231 4.350 0.010 0.000 0.194 59 E C 1.415 178.020 176.600 0.007 0.000 0.994 59 E CA 1.126 57.529 56.400 0.005 0.000 0.801 59 E CB -0.230 29.471 29.700 0.002 0.000 0.743 59 E HN 0.396 nan 8.360 nan 0.000 0.453 60 D N 0.258 120.661 120.400 0.006 0.000 2.183 60 D HA -0.051 4.595 4.640 0.010 0.000 0.203 60 D C 1.852 178.159 176.300 0.012 0.000 0.969 60 D CA 1.259 55.263 54.000 0.008 0.000 0.842 60 D CB -0.201 40.602 40.800 0.005 0.000 0.957 60 D HN 0.218 nan 8.370 nan 0.000 0.484 61 A N 1.404 124.232 122.820 0.013 0.000 1.873 61 A HA -0.029 4.297 4.320 0.010 0.000 0.215 61 A C 2.365 179.961 177.584 0.020 0.000 1.186 61 A CA 2.041 54.089 52.037 0.019 0.000 0.616 61 A CB -0.671 18.342 19.000 0.022 0.000 0.823 61 A HN 0.228 nan 8.150 nan 0.000 0.442 62 A N -0.274 122.557 122.820 0.018 0.000 1.902 62 A HA -0.172 4.154 4.320 0.010 0.000 0.217 62 A C 1.969 179.562 177.584 0.016 0.000 1.181 62 A CA 2.196 54.244 52.037 0.018 0.000 0.623 62 A CB -0.506 18.504 19.000 0.016 0.000 0.818 62 A HN 0.553 nan 8.150 nan 0.000 0.443 63 E N 0.231 120.440 120.200 0.014 0.000 2.110 63 E HA -0.062 4.294 4.350 0.010 0.000 0.193 63 E C 1.843 178.452 176.600 0.015 0.000 0.988 63 E CA 1.596 58.004 56.400 0.013 0.000 0.804 63 E CB -0.389 29.317 29.700 0.011 0.000 0.745 63 E HN 0.482 nan 8.360 nan 0.000 0.458 64 A N -0.691 122.139 122.820 0.017 0.000 2.072 64 A HA 0.110 4.436 4.320 0.010 0.000 0.216 64 A C 1.185 178.782 177.584 0.023 0.000 1.156 64 A CA 0.460 52.508 52.037 0.019 0.000 0.701 64 A CB -0.221 18.791 19.000 0.020 0.000 0.816 64 A HN 0.360 nan 8.150 nan 0.000 0.458 65 C N -1.037 118.277 119.300 0.024 0.000 2.352 65 C HA 0.431 4.897 4.460 0.010 0.000 0.387 65 C C 1.151 176.155 174.990 0.023 0.000 1.294 65 C CA -0.525 58.509 59.018 0.026 0.000 2.137 65 C CB 0.988 28.744 27.740 0.028 0.000 2.146 65 C HN 0.580 nan 8.230 nan 0.000 0.559 66 D N -0.264 120.151 120.400 0.024 0.000 2.323 66 D HA 0.259 4.905 4.640 0.010 0.000 0.218 66 D C 0.057 176.367 176.300 0.015 0.000 0.973 66 D CA 1.156 55.169 54.000 0.022 0.000 0.890 66 D CB 0.350 41.166 40.800 0.026 0.000 1.011 66 D HN 0.426 nan 8.370 nan 0.000 0.499 67 I N 0.684 121.261 120.570 0.012 0.000 2.545 67 I HA 0.467 4.643 4.170 0.010 0.000 0.292 67 I C -0.870 175.253 176.117 0.009 0.000 1.040 67 I CA -0.954 60.349 61.300 0.005 0.000 1.068 67 I CB 2.397 40.392 38.000 -0.009 0.000 1.251 67 I HN -0.207 nan 8.210 nan 0.000 0.424 68 A N 6.009 128.836 122.820 0.011 0.000 2.330 68 A HA 0.785 5.111 4.320 0.010 0.000 0.313 68 A C -0.912 176.680 177.584 0.014 0.000 1.124 68 A CA -0.509 51.538 52.037 0.016 0.000 0.774 68 A CB 1.332 20.344 19.000 0.020 0.000 1.198 68 A HN 0.409 nan 8.150 nan 0.000 0.465 69 V N 3.519 123.442 119.914 0.016 0.000 2.435 69 V HA 0.289 4.415 4.120 0.010 0.000 0.290 69 V C 0.012 176.118 176.094 0.021 0.000 1.030 69 V CA -0.325 61.980 62.300 0.009 0.000 0.881 69 V CB 1.415 33.241 31.823 0.005 0.000 0.983 69 V HN 0.751 nan 8.190 nan 0.000 0.445 70 L N 4.958 126.194 121.223 0.022 0.000 2.387 70 L HA 0.210 4.556 4.340 0.010 0.000 0.267 70 L C 1.459 178.356 176.870 0.044 0.000 1.197 70 L CA -0.102 54.764 54.840 0.043 0.000 1.070 70 L CB 0.298 42.395 42.059 0.063 0.000 1.349 70 L HN 0.894 nan 8.230 nan 0.000 0.422 71 T N -1.648 112.933 114.554 0.045 0.000 3.219 71 T HA 0.177 4.533 4.350 0.010 0.000 0.249 71 T C 0.728 175.467 174.700 0.066 0.000 1.099 71 T CA -0.428 61.700 62.100 0.047 0.000 0.988 71 T CB -0.594 68.305 68.868 0.052 0.000 0.999 71 T HN 0.415 nan 8.240 nan 0.000 0.550 72 I N -0.414 120.203 120.570 0.079 0.000 2.720 72 I HA 0.468 4.644 4.170 0.010 0.000 0.287 72 I C -2.271 173.920 176.117 0.124 0.000 1.090 72 I CA -2.677 58.681 61.300 0.096 0.000 1.384 72 I CB 0.104 38.161 38.000 0.094 0.000 1.420 72 I HN -0.160 nan 8.210 nan 0.000 0.575 73 P HA -0.107 nan 4.420 nan 0.000 0.269 73 P C 0.447 177.850 177.300 0.172 0.000 1.209 73 P CA -0.088 63.099 63.100 0.145 0.000 0.776 73 P CB 0.510 32.290 31.700 0.132 0.000 0.876 74 W N 3.588 124.876 121.300 -0.020 0.000 2.325 74 W HA -0.197 4.467 4.660 0.008 0.000 0.299 74 W C 1.526 177.994 176.519 -0.085 0.000 1.215 74 W CA 1.510 58.831 57.345 -0.040 0.000 1.244 74 W CB -0.060 29.369 29.460 -0.052 0.000 1.140 74 W HN 0.539 nan 8.180 nan 0.000 0.523 75 E N -0.979 119.071 120.200 -0.250 0.000 2.273 75 E HA -0.264 4.092 4.350 0.010 0.000 0.198 75 E C 1.241 177.428 176.600 -0.690 0.000 1.002 75 E CA 1.319 57.391 56.400 -0.546 0.000 0.828 75 E CB -0.270 29.116 29.700 -0.522 0.000 0.747 75 E HN 0.374 nan 8.360 nan 0.000 0.491 76 H N -2.310 116.656 119.070 -0.175 0.000 3.058 76 H HA 0.291 4.852 4.556 0.009 0.000 0.266 76 H C 1.390 176.635 175.328 -0.138 0.000 1.135 76 H CA 0.515 56.478 56.048 -0.142 0.000 1.174 76 H CB 0.773 30.493 29.762 -0.071 0.000 1.581 76 H HN 0.177 nan 8.280 nan 0.000 0.553 77 A N 1.333 124.095 122.820 -0.097 0.000 1.902 77 A HA -0.092 4.234 4.320 0.010 0.000 0.217 77 A C 2.343 179.881 177.584 -0.077 0.000 1.181 77 A CA 0.996 53.011 52.037 -0.037 0.000 0.623 77 A CB -0.530 18.522 19.000 0.086 0.000 0.818 77 A HN 0.234 nan 8.150 nan 0.000 0.443 78 I N -0.379 120.059 120.570 -0.221 0.000 2.252 78 I HA -0.221 3.955 4.170 0.010 0.000 0.245 78 I C 1.861 177.933 176.117 -0.076 0.000 1.102 78 I CA 1.520 62.732 61.300 -0.146 0.000 1.385 78 I CB -0.454 37.409 38.000 -0.228 0.000 1.064 78 I HN 0.218 nan 8.210 nan 0.000 0.414 79 D N 0.369 120.723 120.400 -0.076 0.000 2.144 79 D HA -0.133 4.513 4.640 0.010 0.000 0.200 79 D C 2.215 178.506 176.300 -0.015 0.000 0.978 79 D CA 1.345 55.325 54.000 -0.035 0.000 0.833 79 D CB -0.149 40.641 40.800 -0.016 0.000 0.961 79 D HN 0.206 nan 8.370 nan 0.000 0.470 80 T N -0.014 114.538 114.554 -0.005 0.000 2.737 80 T HA -0.070 4.286 4.350 0.010 0.000 0.265 80 T C 1.979 176.685 174.700 0.009 0.000 1.038 80 T CA 1.339 63.442 62.100 0.006 0.000 1.144 80 T CB -0.320 68.561 68.868 0.020 0.000 0.866 80 T HN 0.164 nan 8.240 nan 0.000 0.434 81 A N 1.748 124.575 122.820 0.013 0.000 1.883 81 A HA -0.132 4.194 4.320 0.010 0.000 0.217 81 A C 2.301 179.893 177.584 0.013 0.000 1.186 81 A CA 1.799 53.848 52.037 0.021 0.000 0.624 81 A CB -0.618 18.403 19.000 0.034 0.000 0.822 81 A HN 0.391 nan 8.150 nan 0.000 0.444 82 R N -0.430 120.072 120.500 0.003 0.000 2.091 82 R HA -0.173 4.173 4.340 0.010 0.000 0.238 82 R C 1.381 177.681 176.300 0.001 0.000 1.136 82 R CA 1.850 57.951 56.100 0.001 0.000 0.959 82 R CB -0.360 29.935 30.300 -0.008 0.000 0.856 82 R HN 0.479 nan 8.270 nan 0.000 0.437 83 D N 0.359 120.759 120.400 -0.001 0.000 2.178 83 D HA -0.134 4.512 4.640 0.010 0.000 0.201 83 D C 1.601 177.902 176.300 0.003 0.000 0.980 83 D CA 1.056 55.055 54.000 -0.001 0.000 0.842 83 D CB 0.065 40.862 40.800 -0.004 0.000 0.948 83 D HN 0.331 nan 8.370 nan 0.000 0.472 84 L N 0.288 121.515 121.223 0.006 0.000 2.607 84 L HA 0.112 4.458 4.340 0.010 0.000 0.228 84 L C 2.159 179.036 176.870 0.012 0.000 1.123 84 L CA -0.120 54.725 54.840 0.009 0.000 0.890 84 L CB 0.037 42.104 42.059 0.013 0.000 1.103 84 L HN -0.097 nan 8.230 nan 0.000 0.468 85 K N 1.189 121.596 120.400 0.011 0.000 2.049 85 K HA -0.277 4.049 4.320 0.010 0.000 0.219 85 K C 1.684 178.291 176.600 0.012 0.000 1.056 85 K CA 2.199 58.494 56.287 0.013 0.000 0.946 85 K CB 0.010 32.517 32.500 0.011 0.000 0.723 85 K HN 0.365 nan 8.250 nan 0.000 0.453 86 N N 0.536 119.241 118.700 0.010 0.000 2.223 86 N HA -0.147 4.599 4.740 0.010 0.000 0.185 86 N C 1.936 177.452 175.510 0.010 0.000 1.016 86 N CA 1.466 54.521 53.050 0.009 0.000 0.863 86 N CB -0.187 38.304 38.487 0.007 0.000 0.983 86 N HN 0.352 nan 8.380 nan 0.000 0.429 87 I N 0.563 121.140 120.570 0.010 0.000 2.339 87 I HA -0.101 4.075 4.170 0.010 0.000 0.245 87 I C 2.004 178.129 176.117 0.013 0.000 1.096 87 I CA 0.574 61.881 61.300 0.011 0.000 1.408 87 I CB -0.095 37.912 38.000 0.011 0.000 1.092 87 I HN -0.025 nan 8.210 nan 0.000 0.423 88 L N 0.373 121.605 121.223 0.015 0.000 2.291 88 L HA -0.086 4.260 4.340 0.010 0.000 0.214 88 L C 2.640 179.521 176.870 0.018 0.000 1.120 88 L CA 0.692 55.542 54.840 0.017 0.000 0.799 88 L CB -0.506 41.566 42.059 0.020 0.000 0.925 88 L HN 0.218 nan 8.230 nan 0.000 0.446 89 R N 0.386 120.896 120.500 0.016 0.000 2.139 89 R HA -0.192 4.154 4.340 0.010 0.000 0.243 89 R C 1.608 177.917 176.300 0.015 0.000 1.145 89 R CA 1.303 57.412 56.100 0.016 0.000 0.976 89 R CB 0.115 30.423 30.300 0.014 0.000 0.866 89 R HN 0.189 nan 8.270 nan 0.000 0.449 90 E N 0.038 120.246 120.200 0.014 0.000 2.476 90 E HA 0.074 4.430 4.350 0.010 0.000 0.196 90 E C -0.454 176.155 176.600 0.014 0.000 1.029 90 E CA 0.259 56.667 56.400 0.013 0.000 0.896 90 E CB 0.525 30.232 29.700 0.012 0.000 1.012 90 E HN 0.212 nan 8.360 nan 0.000 0.475 91 K N 0.154 120.563 120.400 0.015 0.000 2.211 91 K HA 0.440 4.766 4.320 0.010 0.000 0.237 91 K C 0.451 177.060 176.600 0.015 0.000 1.002 91 K CA -0.936 55.360 56.287 0.015 0.000 0.885 91 K CB 1.568 34.078 32.500 0.016 0.000 1.136 91 K HN -0.097 nan 8.250 nan 0.000 0.448 92 I N 1.638 122.216 120.570 0.013 0.000 2.416 92 I HA 0.071 4.247 4.170 0.010 0.000 0.288 92 I C -0.319 175.805 176.117 0.012 0.000 1.051 92 I CA -0.542 60.765 61.300 0.012 0.000 1.375 92 I CB 0.998 39.003 38.000 0.008 0.000 1.407 92 I HN 0.007 nan 8.210 nan 0.000 0.516 93 V N 7.647 127.570 119.914 0.015 0.000 2.487 93 V HA 0.335 4.461 4.120 0.010 0.000 0.298 93 V C -0.125 175.976 176.094 0.012 0.000 1.028 93 V CA -0.661 61.649 62.300 0.017 0.000 0.860 93 V CB 2.088 33.927 31.823 0.026 0.000 0.991 93 V HN 0.350 nan 8.190 nan 0.000 0.427 94 V N 3.896 123.811 119.914 0.002 0.000 2.398 94 V HA 0.468 4.594 4.120 0.010 0.000 0.286 94 V C 0.270 176.350 176.094 -0.024 0.000 1.026 94 V CA -0.202 62.088 62.300 -0.017 0.000 0.868 94 V CB 1.868 33.670 31.823 -0.034 0.000 0.982 94 V HN 0.855 nan 8.190 nan 0.000 0.443 95 S N 7.022 122.704 115.700 -0.030 0.000 2.498 95 S HA 0.550 5.026 4.470 0.010 0.000 0.324 95 S C -1.996 172.501 174.600 -0.172 0.000 1.071 95 S CA -1.382 56.801 58.200 -0.027 0.000 1.113 95 S CB 1.583 64.814 63.200 0.050 0.000 0.976 95 S HN 0.631 nan 8.310 nan 0.000 0.462 96 P HA 0.265 nan 4.420 nan 0.000 0.272 96 P C -0.215 177.011 177.300 -0.124 0.000 1.408 96 P CA -0.216 62.590 63.100 -0.489 0.000 0.996 96 P CB 0.023 31.544 31.700 -0.298 0.000 1.481 97 L N 0.176 121.407 121.223 0.013 0.000 2.456 97 L HA 0.231 4.577 4.340 0.010 0.000 0.272 97 L C 0.292 177.145 176.870 -0.029 0.000 1.189 97 L CA -0.003 54.864 54.840 0.046 0.000 0.846 97 L CB 0.513 42.638 42.059 0.111 0.000 1.111 97 L HN -0.230 nan 8.230 nan 0.000 0.475 98 V N 3.292 123.104 119.914 -0.169 0.000 2.668 98 V HA 0.328 4.454 4.120 0.010 0.000 0.304 98 V C -2.415 173.326 176.094 -0.588 0.000 1.071 98 V CA -1.358 60.760 62.300 -0.304 0.000 0.894 98 V CB 2.197 33.954 31.823 -0.110 0.000 1.008 98 V HN 0.590 nan 8.190 nan 0.000 0.425 99 P HA 0.387 nan 4.420 nan 0.000 0.283 99 P C -0.980 175.998 177.300 -0.537 0.000 1.412 99 P CA -0.053 62.478 63.100 -0.949 0.000 0.912 99 P CB 1.261 32.332 31.700 -1.048 0.000 1.132 100 V N 2.881 122.666 119.914 -0.216 0.000 2.789 100 V HA 0.698 4.824 4.120 0.010 0.000 0.311 100 V C -0.962 175.159 176.094 0.045 0.000 1.073 100 V CA -0.417 61.844 62.300 -0.066 0.000 0.921 100 V CB 2.482 34.305 31.823 -0.001 0.000 1.009 100 V HN 0.351 nan 8.190 nan 0.000 0.426 101 S N 5.019 120.771 115.700 0.087 0.000 2.568 101 S HA 0.655 5.131 4.470 0.010 0.000 0.293 101 S C -0.805 173.851 174.600 0.094 0.000 1.089 101 S CA -0.707 57.543 58.200 0.082 0.000 0.945 101 S CB 1.856 65.075 63.200 0.031 0.000 1.077 101 S HN 0.918 nan 8.310 nan 0.000 0.485 102 R N 0.711 121.217 120.500 0.011 0.000 2.428 102 R HA 0.692 5.038 4.340 0.010 0.000 0.294 102 R C -0.109 176.053 176.300 -0.230 0.000 1.000 102 R CA -0.283 55.666 56.100 -0.251 0.000 0.960 102 R CB 0.886 31.101 30.300 -0.142 0.000 1.076 102 R HN 0.819 nan 8.270 nan 0.000 0.475 103 G N 0.323 108.924 108.800 -0.332 0.000 2.708 103 G HA2 0.438 4.404 3.960 0.010 0.000 0.289 103 G HA3 0.438 4.404 3.960 0.010 0.000 0.289 103 G C -0.172 174.621 174.900 -0.179 0.000 1.416 103 G CA -0.087 44.905 45.100 -0.179 0.000 0.829 103 G HN 0.647 nan 8.290 nan 0.000 0.480 104 A N -0.518 122.245 122.820 -0.096 0.000 2.067 104 A HA 0.098 4.424 4.320 0.010 0.000 0.219 104 A C 1.743 179.313 177.584 -0.023 0.000 1.158 104 A CA 1.375 53.373 52.037 -0.064 0.000 0.661 104 A CB -0.183 18.798 19.000 -0.033 0.000 0.801 104 A HN 0.465 nan 8.150 nan 0.000 0.452 105 K N -0.802 119.591 120.400 -0.010 0.000 2.437 105 K HA 0.394 4.720 4.320 0.010 0.000 0.205 105 K C 0.563 177.244 176.600 0.134 0.000 1.026 105 K CA 0.356 56.684 56.287 0.068 0.000 1.153 105 K CB 0.215 32.736 32.500 0.034 0.000 0.863 105 K HN 0.581 nan 8.250 nan 0.000 0.502 106 G N 0.782 109.572 108.800 -0.017 0.000 2.409 106 G HA2 -0.175 3.791 3.960 0.010 0.000 0.421 106 G HA3 -0.175 3.791 3.960 0.010 0.000 0.421 106 G C -1.232 173.488 174.900 -0.300 0.000 1.259 106 G CA -1.133 43.925 45.100 -0.071 0.000 1.011 106 G HN 0.056 nan 8.290 nan 0.000 0.497 107 F N 1.583 121.587 119.950 0.090 0.000 2.394 107 F HA 0.652 5.185 4.527 0.010 0.000 0.340 107 F C 1.261 177.098 175.800 0.062 0.000 1.105 107 F CA 0.454 58.485 58.000 0.052 0.000 1.124 107 F CB 2.127 41.145 39.000 0.030 0.000 1.145 107 F HN 0.693 nan 8.300 nan 0.000 0.505 108 T N -0.546 114.123 114.554 0.192 0.000 2.916 108 T HA 0.383 4.739 4.350 0.010 0.000 0.292 108 T C -1.338 173.449 174.700 0.145 0.000 1.055 108 T CA -0.795 61.394 62.100 0.147 0.000 1.009 108 T CB 1.317 70.236 68.868 0.085 0.000 1.118 108 T HN 0.427 nan 8.240 nan 0.000 0.497 109 Y N 2.445 122.759 120.300 0.023 0.000 2.404 109 Y HA 0.398 4.953 4.550 0.009 0.000 0.344 109 Y C 1.043 176.938 175.900 -0.009 0.000 0.995 109 Y CA -0.440 57.650 58.100 -0.017 0.000 1.201 109 Y CB 0.777 39.214 38.460 -0.038 0.000 1.151 109 Y HN 0.834 nan 8.280 nan 0.000 0.517 110 S N 2.350 117.857 115.700 -0.320 0.000 2.552 110 S HA 0.327 4.803 4.470 0.010 0.000 0.246 110 S C 0.025 174.532 174.600 -0.155 0.000 1.019 110 S CA -0.309 57.798 58.200 -0.155 0.000 1.045 110 S CB -0.037 63.121 63.200 -0.069 0.000 0.784 110 S HN 0.439 nan 8.310 nan 0.000 0.453 111 S N 0.161 115.727 115.700 -0.225 0.000 2.564 111 S HA 0.465 4.941 4.470 0.010 0.000 0.274 111 S C 0.005 174.669 174.600 0.107 0.000 1.124 111 S CA -0.551 57.612 58.200 -0.061 0.000 0.869 111 S CB 1.405 64.517 63.200 -0.147 0.000 1.105 111 S HN 0.149 nan 8.310 nan 0.000 0.472 112 E N 1.703 121.964 120.200 0.101 0.000 2.385 112 E HA 0.204 4.560 4.350 0.010 0.000 0.194 112 E C 0.157 176.822 176.600 0.109 0.000 1.013 112 E CA 0.550 57.014 56.400 0.107 0.000 0.866 112 E CB 0.200 29.942 29.700 0.069 0.000 0.832 112 E HN 0.482 nan 8.360 nan 0.000 0.500 113 R N 0.124 120.692 120.500 0.112 0.000 2.854 113 R HA 0.402 4.748 4.340 0.010 0.000 0.271 113 R C 0.026 176.393 176.300 0.112 0.000 0.994 113 R CA -0.532 55.627 56.100 0.098 0.000 0.945 113 R CB 1.702 32.053 30.300 0.085 0.000 1.194 113 R HN -0.044 nan 8.270 nan 0.000 0.476 114 S N 0.346 116.100 115.700 0.091 0.000 2.603 114 S HA 0.247 4.723 4.470 0.010 0.000 0.268 114 S C 1.135 175.720 174.600 -0.024 0.000 1.317 114 S CA -0.185 58.058 58.200 0.072 0.000 1.012 114 S CB 1.614 64.840 63.200 0.043 0.000 0.926 114 S HN 0.739 nan 8.310 nan 0.000 0.539 115 A N 2.135 124.835 122.820 -0.200 0.000 1.902 115 A HA 0.183 4.509 4.320 0.010 0.000 0.217 115 A C 2.395 179.987 177.584 0.014 0.000 1.181 115 A CA 1.660 53.499 52.037 -0.329 0.000 0.623 115 A CB -1.657 16.889 19.000 -0.757 0.000 0.818 115 A HN 1.369 nan 8.150 nan 0.000 0.443 116 A N -0.183 122.651 122.820 0.023 0.000 1.902 116 A HA -0.176 4.150 4.320 0.010 0.000 0.217 116 A C 1.923 179.552 177.584 0.074 0.000 1.181 116 A CA 1.714 53.794 52.037 0.072 0.000 0.623 116 A CB -0.490 18.555 19.000 0.075 0.000 0.818 116 A HN 0.638 nan 8.150 nan 0.000 0.443 117 E N -0.464 119.773 120.200 0.062 0.000 2.107 117 E HA -0.073 4.283 4.350 0.010 0.000 0.191 117 E C 1.842 178.492 176.600 0.084 0.000 0.982 117 E CA 0.919 57.356 56.400 0.061 0.000 0.809 117 E CB -0.229 29.499 29.700 0.047 0.000 0.756 117 E HN 0.687 nan 8.360 nan 0.000 0.459 118 I N 0.602 121.245 120.570 0.121 0.000 2.226 118 I HA -0.264 3.912 4.170 0.010 0.000 0.245 118 I C 2.281 178.485 176.117 0.144 0.000 1.100 118 I CA 0.791 62.184 61.300 0.155 0.000 1.374 118 I CB -0.148 38.015 38.000 0.272 0.000 1.057 118 I HN 0.000 nan 8.210 nan 0.000 0.413 119 V N 0.972 120.986 119.914 0.167 0.000 2.343 119 V HA -0.308 3.818 4.120 0.010 0.000 0.247 119 V C 2.714 178.859 176.094 0.085 0.000 1.051 119 V CA 2.006 64.386 62.300 0.133 0.000 1.036 119 V CB -0.995 30.915 31.823 0.146 0.000 0.654 119 V HN 0.508 nan 8.190 nan 0.000 0.451 120 A N -0.524 122.341 122.820 0.074 0.000 1.940 120 A HA -0.298 4.028 4.320 0.010 0.000 0.219 120 A C 2.289 179.900 177.584 0.046 0.000 1.176 120 A CA 2.153 54.221 52.037 0.053 0.000 0.631 120 A CB -0.485 18.542 19.000 0.046 0.000 0.814 120 A HN 0.658 nan 8.150 nan 0.000 0.446 121 E N -0.344 119.887 120.200 0.052 0.000 2.072 121 E HA -0.103 4.253 4.350 0.010 0.000 0.190 121 E C 1.817 178.439 176.600 0.038 0.000 0.982 121 E CA 1.234 57.659 56.400 0.042 0.000 0.803 121 E CB -0.080 29.648 29.700 0.046 0.000 0.755 121 E HN 0.308 nan 8.360 nan 0.000 0.453 122 V N 1.284 121.224 119.914 0.044 0.000 2.407 122 V HA -0.232 3.894 4.120 0.010 0.000 0.248 122 V C 2.273 178.383 176.094 0.028 0.000 1.055 122 V CA 1.338 63.657 62.300 0.033 0.000 1.049 122 V CB -0.298 31.546 31.823 0.034 0.000 0.662 122 V HN 0.353 nan 8.190 nan 0.000 0.455 123 L N -0.859 120.384 121.223 0.033 0.000 2.418 123 L HA 0.088 4.434 4.340 0.010 0.000 0.218 123 L C 0.956 177.840 176.870 0.023 0.000 1.125 123 L CA 0.423 55.280 54.840 0.028 0.000 0.835 123 L CB -0.395 41.683 42.059 0.032 0.000 0.953 123 L HN 0.381 nan 8.230 nan 0.000 0.454 124 E N 0.189 120.403 120.200 0.024 0.000 2.389 124 E HA -0.203 4.153 4.350 0.010 0.000 0.243 124 E C 0.059 176.671 176.600 0.020 0.000 1.154 124 E CA 0.339 56.752 56.400 0.021 0.000 0.723 124 E CB -1.301 28.409 29.700 0.017 0.000 1.261 124 E HN 0.299 nan 8.360 nan 0.000 0.390 125 S N -0.801 114.913 115.700 0.023 0.000 2.537 125 S HA 0.353 4.829 4.470 0.010 0.000 0.301 125 S C 0.590 175.202 174.600 0.021 0.000 1.092 125 S CA -0.650 57.563 58.200 0.022 0.000 1.048 125 S CB 1.394 64.609 63.200 0.024 0.000 1.053 125 S HN 0.271 nan 8.310 nan 0.000 0.501 126 E N 1.930 122.140 120.200 0.018 0.000 2.481 126 E HA 0.157 4.513 4.350 0.010 0.000 0.198 126 E C 0.198 176.808 176.600 0.016 0.000 1.027 126 E CA 0.109 56.519 56.400 0.016 0.000 0.900 126 E CB 0.387 30.095 29.700 0.013 0.000 0.993 126 E HN 0.500 nan 8.360 nan 0.000 0.482 127 K N 0.936 121.347 120.400 0.017 0.000 2.593 127 K HA 0.199 4.525 4.320 0.010 0.000 0.208 127 K C -0.511 176.100 176.600 0.019 0.000 1.051 127 K CA -0.150 56.146 56.287 0.016 0.000 1.111 127 K CB 1.336 33.845 32.500 0.015 0.000 0.849 127 K HN -0.120 nan 8.250 nan 0.000 0.479 128 V N 1.762 121.690 119.914 0.023 0.000 2.498 128 V HA 0.171 4.297 4.120 0.010 0.000 0.279 128 V C 0.005 176.114 176.094 0.024 0.000 1.048 128 V CA -0.583 61.733 62.300 0.027 0.000 0.967 128 V CB 1.570 33.415 31.823 0.037 0.000 0.988 128 V HN -0.077 nan 8.190 nan 0.000 0.473 129 V N 3.948 123.875 119.914 0.020 0.000 2.531 129 V HA 0.380 4.506 4.120 0.010 0.000 0.301 129 V C 0.072 176.179 176.094 0.022 0.000 1.034 129 V CA -0.398 61.913 62.300 0.018 0.000 0.865 129 V CB 2.089 33.916 31.823 0.008 0.000 0.995 129 V HN 0.854 nan 8.190 nan 0.000 0.424 130 S N 3.697 119.427 115.700 0.051 0.000 2.452 130 S HA 0.840 5.316 4.470 0.010 0.000 0.284 130 S C -0.170 174.497 174.600 0.112 0.000 1.171 130 S CA 0.373 58.640 58.200 0.111 0.000 1.064 130 S CB 0.479 63.785 63.200 0.175 0.000 0.967 130 S HN 1.361 nan 8.310 nan 0.000 0.484 131 A N 3.722 126.474 122.820 -0.113 0.000 2.586 131 A HA 0.650 4.976 4.320 0.010 0.000 0.291 131 A C 0.006 177.315 177.584 -0.458 0.000 1.062 131 A CA -0.584 51.358 52.037 -0.158 0.000 0.666 131 A CB -0.033 18.930 19.000 -0.063 0.000 1.281 131 A HN 1.406 nan 8.150 nan 0.000 0.421 132 L N -0.472 120.595 121.223 -0.260 0.000 4.759 132 L HA -0.307 4.039 4.340 0.010 0.000 0.419 132 L C 1.159 177.850 176.870 -0.298 0.000 1.093 132 L CA 1.152 55.830 54.840 -0.271 0.000 1.037 132 L CB -2.351 39.558 42.059 -0.250 0.000 2.095 132 L HN 1.041 nan 8.230 nan 0.000 0.739 133 H N -0.793 118.201 119.070 -0.126 0.000 2.421 133 H HA -0.048 4.513 4.556 0.009 0.000 0.298 133 H C 1.976 177.191 175.328 -0.188 0.000 1.087 133 H CA 1.707 57.675 56.048 -0.134 0.000 1.330 133 H CB -0.199 29.504 29.762 -0.099 0.000 1.388 133 H HN 0.608 nan 8.280 nan 0.000 0.526 134 T N -1.222 113.283 114.554 -0.081 0.000 3.258 134 T HA 0.320 4.676 4.350 0.010 0.000 0.259 134 T C 0.176 174.601 174.700 -0.459 0.000 0.963 134 T CA -0.343 61.620 62.100 -0.229 0.000 0.919 134 T CB -0.878 67.881 68.868 -0.183 0.000 1.110 134 T HN 0.122 nan 8.240 nan 0.000 0.550 135 I N 2.637 122.908 120.570 -0.499 0.000 2.304 135 I HA 0.320 4.496 4.170 0.010 0.000 0.291 135 I C -2.375 173.329 176.117 -0.688 0.000 1.018 135 I CA -2.856 57.971 61.300 -0.788 0.000 1.260 135 I CB 1.605 39.130 38.000 -0.790 0.000 1.390 135 I HN -0.018 nan 8.210 nan 0.000 0.475 136 P HA 0.030 nan 4.420 nan 0.000 0.263 136 P C 0.559 177.731 177.300 -0.213 0.000 1.247 136 P CA 0.136 62.957 63.100 -0.465 0.000 0.876 136 P CB 0.921 32.348 31.700 -0.455 0.000 0.928 137 A N 5.045 127.789 122.820 -0.127 0.000 1.883 137 A HA -0.214 4.112 4.320 0.010 0.000 0.217 137 A C 2.150 179.788 177.584 0.089 0.000 1.186 137 A CA 2.182 54.224 52.037 0.008 0.000 0.624 137 A CB -1.383 17.614 19.000 -0.006 0.000 0.822 137 A HN 0.467 nan 8.150 nan 0.000 0.444 138 A N -0.360 122.492 122.820 0.053 0.000 1.902 138 A HA -0.175 4.151 4.320 0.010 0.000 0.217 138 A C 2.252 179.909 177.584 0.121 0.000 1.181 138 A CA 1.631 53.712 52.037 0.073 0.000 0.623 138 A CB -0.465 18.564 19.000 0.048 0.000 0.818 138 A HN 0.572 nan 8.150 nan 0.000 0.443 139 R N -2.176 118.424 120.500 0.167 0.000 2.092 139 R HA -0.058 4.288 4.340 0.010 0.000 0.231 139 R C 1.953 178.451 176.300 0.329 0.000 1.119 139 R CA 1.414 57.669 56.100 0.259 0.000 0.970 139 R CB -0.434 30.091 30.300 0.374 0.000 0.864 139 R HN 0.543 nan 8.270 nan 0.000 0.440 140 F N 1.299 121.327 119.950 0.129 0.000 2.234 140 F HA -0.028 4.504 4.527 0.009 0.000 0.299 140 F C 2.074 177.914 175.800 0.067 0.000 1.087 140 F CA 1.049 59.086 58.000 0.061 0.000 1.340 140 F CB -0.193 38.801 39.000 -0.010 0.000 1.031 140 F HN -0.043 nan 8.300 nan 0.000 0.500 141 A N -0.534 122.340 122.820 0.091 0.000 2.206 141 A HA -0.032 4.294 4.320 0.010 0.000 0.211 141 A C 0.855 178.418 177.584 -0.034 0.000 1.158 141 A CA 0.406 52.417 52.037 -0.044 0.000 0.761 141 A CB -0.852 18.146 19.000 -0.002 0.000 0.801 141 A HN 0.336 nan 8.150 nan 0.000 0.473 142 N N 0.898 119.616 118.700 0.031 0.000 2.420 142 N HA 0.276 5.022 4.740 0.010 0.000 0.249 142 N C 0.443 175.970 175.510 0.027 0.000 1.033 142 N CA -0.272 52.799 53.050 0.036 0.000 0.944 142 N CB 0.506 39.036 38.487 0.072 0.000 1.113 142 N HN 0.260 nan 8.380 nan 0.000 0.502 143 L N 1.580 122.796 121.223 -0.012 0.000 2.549 143 L HA -0.009 4.337 4.340 0.010 0.000 0.229 143 L C 0.593 177.454 176.870 -0.016 0.000 1.158 143 L CA 0.580 55.404 54.840 -0.025 0.000 0.842 143 L CB -0.005 42.027 42.059 -0.045 0.000 0.952 143 L HN 0.427 nan 8.230 nan 0.000 0.452 144 D N -0.421 119.979 120.400 0.000 0.000 2.350 144 D HA -0.024 4.622 4.640 0.010 0.000 0.213 144 D C 0.720 177.019 176.300 -0.002 0.000 1.031 144 D CA 0.331 54.326 54.000 -0.008 0.000 0.861 144 D CB 0.229 41.029 40.800 -0.000 0.000 0.926 144 D HN 0.199 nan 8.370 nan 0.000 0.520 145 E N 1.244 121.466 120.200 0.037 0.000 2.259 145 E HA 0.158 4.514 4.350 0.010 0.000 0.281 145 E C -0.367 176.232 176.600 -0.001 0.000 1.027 145 E CA -0.470 55.971 56.400 0.069 0.000 0.838 145 E CB 0.845 30.649 29.700 0.173 0.000 1.066 145 E HN -0.199 nan 8.360 nan 0.000 0.401 146 K N 4.144 124.485 120.400 -0.098 0.000 2.156 146 K HA 0.534 4.860 4.320 0.010 0.000 0.254 146 K C -1.188 175.209 176.600 -0.338 0.000 0.950 146 K CA -0.702 55.375 56.287 -0.350 0.000 0.849 146 K CB 0.561 32.901 32.500 -0.267 0.000 1.100 146 K HN 0.538 nan 8.250 nan 0.000 0.434 147 F N -0.398 119.302 119.950 -0.417 0.000 2.685 147 F HA 0.473 5.005 4.527 0.009 0.000 0.315 147 F C -1.251 174.183 175.800 -0.610 0.000 1.126 147 F CA -1.187 56.369 58.000 -0.741 0.000 0.950 147 F CB 1.378 39.357 39.000 -1.700 0.000 1.360 147 F HN 0.344 nan 8.300 nan 0.000 0.469 148 D N 1.053 121.219 120.400 -0.391 0.000 2.364 148 D HA 0.252 4.898 4.640 0.010 0.000 0.251 148 D C -1.995 174.329 176.300 0.039 0.000 1.282 148 D CA -0.041 53.884 54.000 -0.125 0.000 0.927 148 D CB 0.555 41.318 40.800 -0.062 0.000 1.267 148 D HN 0.530 nan 8.370 nan 0.000 0.531 149 W N 1.459 122.883 121.300 0.205 0.000 2.781 149 W HA 0.434 5.098 4.660 0.008 0.000 0.345 149 W C -0.150 176.421 176.519 0.086 0.000 1.085 149 W CA -0.714 56.686 57.345 0.092 0.000 1.198 149 W CB 1.282 30.750 29.460 0.013 0.000 1.423 149 W HN 0.143 nan 8.180 nan 0.000 0.532 150 D N 0.691 121.282 120.400 0.318 0.000 2.181 150 D HA 0.480 5.126 4.640 0.010 0.000 0.248 150 D C -0.711 175.720 176.300 0.218 0.000 1.020 150 D CA -0.469 53.693 54.000 0.269 0.000 0.891 150 D CB 2.420 43.445 40.800 0.375 0.000 1.187 150 D HN -0.112 nan 8.370 nan 0.000 0.443 151 V N 3.525 123.543 119.914 0.172 0.000 2.340 151 V HA 0.273 4.399 4.120 0.010 0.000 0.277 151 V C -2.368 173.783 176.094 0.095 0.000 1.017 151 V CA -1.618 60.748 62.300 0.109 0.000 0.820 151 V CB 1.499 33.359 31.823 0.061 0.000 1.028 151 V HN 0.328 nan 8.190 nan 0.000 0.436 152 P HA 0.261 nan 4.420 nan 0.000 0.271 152 P C -0.749 176.581 177.300 0.051 0.000 1.216 152 P CA 0.087 63.207 63.100 0.033 0.000 0.776 152 P CB 0.998 32.701 31.700 0.004 0.000 0.881 153 V N 3.824 123.751 119.914 0.020 0.000 2.577 153 V HA 0.365 4.491 4.120 0.010 0.000 0.303 153 V C -0.221 175.881 176.094 0.014 0.000 1.042 153 V CA -0.314 62.005 62.300 0.032 0.000 0.872 153 V CB 1.931 33.766 31.823 0.019 0.000 0.998 153 V HN 0.648 nan 8.190 nan 0.000 0.423 154 C N 2.853 122.171 119.300 0.029 0.000 2.529 154 C HA 1.059 5.525 4.460 0.010 0.000 0.329 154 C C 0.602 175.602 174.990 0.016 0.000 1.194 154 C CA -0.323 58.701 59.018 0.011 0.000 1.779 154 C CB 1.262 29.005 27.740 0.005 0.000 2.322 154 C HN 1.269 nan 8.230 nan 0.000 0.500 155 G N 1.719 110.523 108.800 0.007 0.000 2.402 155 G HA2 0.328 4.294 3.960 0.010 0.000 0.301 155 G HA3 0.328 4.294 3.960 0.010 0.000 0.301 155 G C -0.705 174.198 174.900 0.005 0.000 1.615 155 G CA -0.321 44.785 45.100 0.010 0.000 0.889 155 G HN 0.515 nan 8.290 nan 0.000 0.647 156 D N -0.342 120.063 120.400 0.008 0.000 2.271 156 D HA 0.066 4.712 4.640 0.010 0.000 0.206 156 D C 0.387 176.691 176.300 0.005 0.000 0.967 156 D CA 0.805 54.808 54.000 0.005 0.000 0.867 156 D CB 0.472 41.277 40.800 0.008 0.000 0.960 156 D HN 0.455 nan 8.370 nan 0.000 0.509 157 D N 0.579 120.983 120.400 0.007 0.000 2.359 157 D HA 0.045 4.691 4.640 0.010 0.000 0.230 157 D C 0.723 177.027 176.300 0.006 0.000 1.118 157 D CA -0.325 53.679 54.000 0.007 0.000 0.844 157 D CB 0.931 41.736 40.800 0.009 0.000 1.059 157 D HN -0.259 nan 8.370 nan 0.000 0.493 158 D N 2.910 123.313 120.400 0.005 0.000 2.116 158 D HA -0.219 4.427 4.640 0.010 0.000 0.193 158 D C 1.462 177.766 176.300 0.006 0.000 0.998 158 D CA 1.053 55.056 54.000 0.004 0.000 0.836 158 D CB 0.118 40.920 40.800 0.004 0.000 0.951 158 D HN 0.582 nan 8.370 nan 0.000 0.449 159 E N 0.787 120.991 120.200 0.008 0.000 2.077 159 E HA -0.102 4.254 4.350 0.010 0.000 0.193 159 E C 2.012 178.617 176.600 0.010 0.000 0.989 159 E CA 1.304 57.709 56.400 0.009 0.000 0.800 159 E CB -0.171 29.535 29.700 0.010 0.000 0.746 159 E HN 0.011 nan 8.360 nan 0.000 0.452 160 S N 0.226 115.932 115.700 0.009 0.000 2.368 160 S HA -0.148 4.328 4.470 0.010 0.000 0.225 160 S C 1.824 176.429 174.600 0.008 0.000 1.030 160 S CA 1.325 59.531 58.200 0.009 0.000 0.999 160 S CB -0.306 62.900 63.200 0.010 0.000 0.844 160 S HN 0.286 nan 8.310 nan 0.000 0.459 161 K N 1.602 122.007 120.400 0.008 0.000 2.057 161 K HA -0.105 4.221 4.320 0.010 0.000 0.207 161 K C 2.240 178.845 176.600 0.008 0.000 1.049 161 K CA 1.261 57.553 56.287 0.007 0.000 0.931 161 K CB -0.149 32.355 32.500 0.006 0.000 0.714 161 K HN 0.205 nan 8.250 nan 0.000 0.440 162 K N 0.592 120.998 120.400 0.009 0.000 2.057 162 K HA -0.113 4.213 4.320 0.010 0.000 0.207 162 K C 1.896 178.504 176.600 0.014 0.000 1.049 162 K CA 1.364 57.658 56.287 0.011 0.000 0.931 162 K CB 0.011 32.518 32.500 0.012 0.000 0.714 162 K HN 0.016 nan 8.250 nan 0.000 0.440 163 V N 0.953 120.874 119.914 0.013 0.000 2.295 163 V HA -0.232 3.894 4.120 0.010 0.000 0.246 163 V C 2.382 178.480 176.094 0.006 0.000 1.049 163 V CA 1.582 63.890 62.300 0.013 0.000 1.024 163 V CB -0.165 31.665 31.823 0.011 0.000 0.648 163 V HN 0.172 nan 8.190 nan 0.000 0.447 164 V N -0.670 119.245 119.914 0.003 0.000 2.358 164 V HA -0.302 3.824 4.120 0.010 0.000 0.246 164 V C 2.339 178.436 176.094 0.005 0.000 1.047 164 V CA 2.249 64.547 62.300 -0.003 0.000 1.035 164 V CB -0.551 31.269 31.823 -0.005 0.000 0.658 164 V HN 0.457 nan 8.190 nan 0.000 0.452 165 M N -0.455 119.152 119.600 0.012 0.000 2.159 165 M HA -0.157 4.329 4.480 0.010 0.000 0.263 165 M C 2.425 178.742 176.300 0.029 0.000 1.063 165 M CA 1.774 57.087 55.300 0.021 0.000 1.110 165 M CB -0.463 32.149 32.600 0.020 0.000 1.374 165 M HN 0.297 nan 8.290 nan 0.000 0.411 166 S N 0.880 116.596 115.700 0.027 0.000 2.382 166 S HA -0.120 4.356 4.470 0.010 0.000 0.228 166 S C 1.734 176.360 174.600 0.043 0.000 1.027 166 S CA 1.070 59.292 58.200 0.036 0.000 0.991 166 S CB -0.339 62.883 63.200 0.036 0.000 0.823 166 S HN 0.328 nan 8.310 nan 0.000 0.469 167 L N 1.956 123.191 121.223 0.021 0.000 2.017 167 L HA 0.026 4.372 4.340 0.010 0.000 0.208 167 L C 1.909 178.796 176.870 0.027 0.000 1.073 167 L CA 1.598 56.434 54.840 -0.007 0.000 0.745 167 L CB -0.568 41.446 42.059 -0.076 0.000 0.894 167 L HN 0.277 nan 8.230 nan 0.000 0.432 168 I N -0.490 120.102 120.570 0.037 0.000 2.208 168 I HA -0.309 3.867 4.170 0.010 0.000 0.245 168 I C 2.526 178.702 176.117 0.099 0.000 1.097 168 I CA 1.458 62.802 61.300 0.072 0.000 1.363 168 I CB -0.565 37.469 38.000 0.057 0.000 1.051 168 I HN 0.478 nan 8.210 nan 0.000 0.413 169 S N 0.262 116.010 115.700 0.080 0.000 2.442 169 S HA -0.191 4.285 4.470 0.010 0.000 0.236 169 S C 1.658 176.310 174.600 0.087 0.000 1.007 169 S CA 1.061 59.310 58.200 0.082 0.000 0.965 169 S CB -0.507 62.730 63.200 0.062 0.000 0.773 169 S HN 0.522 nan 8.310 nan 0.000 0.504 170 E N 0.705 120.963 120.200 0.096 0.000 2.268 170 E HA 0.108 4.464 4.350 0.010 0.000 0.195 170 E C 0.064 176.729 176.600 0.109 0.000 0.995 170 E CA 0.402 56.865 56.400 0.104 0.000 0.836 170 E CB -0.162 29.626 29.700 0.147 0.000 0.763 170 E HN 0.634 nan 8.360 nan 0.000 0.491 171 I N 2.580 123.234 120.570 0.141 0.000 2.379 171 I HA 0.007 4.183 4.170 0.010 0.000 0.290 171 I C 0.174 176.380 176.117 0.148 0.000 1.063 171 I CA -0.586 60.818 61.300 0.175 0.000 1.351 171 I CB 0.369 38.546 38.000 0.296 0.000 1.410 171 I HN -0.112 nan 8.210 nan 0.000 0.505 172 D N 5.456 125.890 120.400 0.057 0.000 2.487 172 D HA 0.195 4.841 4.640 0.010 0.000 0.243 172 D C 1.027 177.264 176.300 -0.105 0.000 1.154 172 D CA 1.472 55.449 54.000 -0.038 0.000 0.876 172 D CB 0.751 41.486 40.800 -0.109 0.000 1.161 172 D HN 0.846 nan 8.370 nan 0.000 0.478 173 G N 2.818 111.575 108.800 -0.072 0.000 2.218 173 G HA2 -0.180 3.786 3.960 0.010 0.000 0.216 173 G HA3 -0.180 3.786 3.960 0.010 0.000 0.216 173 G C 0.119 175.184 174.900 0.275 0.000 0.994 173 G CA 0.040 45.088 45.100 -0.088 0.000 0.637 173 G HN 0.502 nan 8.290 nan 0.000 0.505 174 L N 0.571 121.973 121.223 0.299 0.000 2.322 174 L HA 0.718 5.064 4.340 0.010 0.000 0.281 174 L C 0.384 177.366 176.870 0.187 0.000 1.014 174 L CA -0.964 54.055 54.840 0.298 0.000 0.815 174 L CB 2.014 44.254 42.059 0.303 0.000 1.247 174 L HN 0.196 nan 8.230 nan 0.000 0.421 175 R N 5.261 125.866 120.500 0.176 0.000 2.388 175 R HA 0.466 4.812 4.340 0.010 0.000 0.314 175 R C -2.709 173.664 176.300 0.121 0.000 0.959 175 R CA -1.487 54.692 56.100 0.131 0.000 0.851 175 R CB 1.966 32.342 30.300 0.125 0.000 1.168 175 R HN 0.259 nan 8.270 nan 0.000 0.472 176 P HA 0.214 nan 4.420 nan 0.000 0.282 176 P C -1.048 176.283 177.300 0.051 0.000 1.249 176 P CA -0.322 62.819 63.100 0.068 0.000 0.806 176 P CB 1.427 33.158 31.700 0.051 0.000 0.984 177 L N 2.000 123.241 121.223 0.031 0.000 2.409 177 L HA 0.350 4.696 4.340 0.010 0.000 0.272 177 L C 0.188 177.038 176.870 -0.033 0.000 0.980 177 L CA -0.894 53.941 54.840 -0.010 0.000 0.826 177 L CB 2.067 44.096 42.059 -0.050 0.000 1.268 177 L HN 0.281 nan 8.230 nan 0.000 0.407 178 D N 2.369 122.749 120.400 -0.034 0.000 2.371 178 D HA 0.239 4.885 4.640 0.010 0.000 0.256 178 D C 0.386 176.647 176.300 -0.065 0.000 1.193 178 D CA 0.178 54.156 54.000 -0.036 0.000 0.881 178 D CB 1.944 42.728 40.800 -0.026 0.000 1.143 178 D HN 0.636 nan 8.370 nan 0.000 0.473 179 A N 2.956 125.737 122.820 -0.064 0.000 2.465 179 A HA 0.604 4.930 4.320 0.010 0.000 0.255 179 A C 1.054 178.600 177.584 -0.064 0.000 1.274 179 A CA 0.622 52.607 52.037 -0.087 0.000 0.920 179 A CB -0.293 18.648 19.000 -0.099 0.000 1.033 179 A HN 0.910 nan 8.150 nan 0.000 0.516 180 G N -0.447 108.326 108.800 -0.045 0.000 2.512 180 G HA2 -0.051 3.915 3.960 0.010 0.000 0.210 180 G HA3 -0.051 3.915 3.960 0.010 0.000 0.210 180 G C -3.168 171.717 174.900 -0.024 0.000 1.295 180 G CA -0.482 44.597 45.100 -0.035 0.000 0.934 180 G HN 0.207 nan 8.290 nan 0.000 0.554 181 P HA 0.293 nan 4.420 nan 0.000 0.271 181 P C 1.429 178.721 177.300 -0.012 0.000 1.244 181 P CA -0.565 62.528 63.100 -0.013 0.000 0.793 181 P CB 0.343 32.036 31.700 -0.013 0.000 0.984 182 L N 0.659 121.881 121.223 -0.003 0.000 2.353 182 L HA -0.149 4.197 4.340 0.010 0.000 0.220 182 L C 1.812 178.678 176.870 -0.007 0.000 1.133 182 L CA 1.830 56.672 54.840 0.002 0.000 0.798 182 L CB -0.764 41.304 42.059 0.014 0.000 0.922 182 L HN 0.449 nan 8.230 nan 0.000 0.445 183 S N -1.359 114.334 115.700 -0.012 0.000 2.547 183 S HA -0.082 4.394 4.470 0.010 0.000 0.235 183 S C 1.281 175.859 174.600 -0.036 0.000 0.980 183 S CA 0.618 58.807 58.200 -0.018 0.000 0.941 183 S CB -0.284 62.907 63.200 -0.016 0.000 0.763 183 S HN 0.456 nan 8.310 nan 0.000 0.532 184 N N 1.507 120.181 118.700 -0.044 0.000 2.236 184 N HA 0.129 4.875 4.740 0.010 0.000 0.196 184 N C 1.535 176.993 175.510 -0.086 0.000 1.114 184 N CA 0.761 53.770 53.050 -0.067 0.000 0.859 184 N CB 0.253 38.700 38.487 -0.067 0.000 0.982 184 N HN 0.662 nan 8.380 nan 0.000 0.493 185 S N 0.609 116.269 115.700 -0.067 0.000 2.399 185 S HA -0.167 4.309 4.470 0.010 0.000 0.231 185 S C 1.965 176.478 174.600 -0.145 0.000 1.022 185 S CA 0.633 58.782 58.200 -0.085 0.000 0.983 185 S CB -0.125 63.059 63.200 -0.028 0.000 0.803 185 S HN 0.250 nan 8.310 nan 0.000 0.480 186 R N 0.959 121.377 120.500 -0.137 0.000 2.105 186 R HA 0.040 4.386 4.340 0.010 0.000 0.239 186 R C 2.229 178.315 176.300 -0.356 0.000 1.135 186 R CA 1.469 57.419 56.100 -0.250 0.000 0.967 186 R CB -0.475 29.676 30.300 -0.248 0.000 0.861 186 R HN 0.497 nan 8.270 nan 0.000 0.442 187 L N -0.297 120.779 121.223 -0.245 0.000 2.093 187 L HA -0.122 4.224 4.340 0.010 0.000 0.208 187 L C 2.262 179.013 176.870 -0.199 0.000 1.085 187 L CA 0.698 55.409 54.840 -0.214 0.000 0.755 187 L CB -0.202 41.768 42.059 -0.148 0.000 0.904 187 L HN 0.077 nan 8.230 nan 0.000 0.435 188 V N -0.321 119.465 119.914 -0.214 0.000 2.346 188 V HA -0.196 3.930 4.120 0.010 0.000 0.244 188 V C 2.254 178.130 176.094 -0.364 0.000 1.037 188 V CA 1.508 63.663 62.300 -0.241 0.000 1.029 188 V CB -0.402 31.274 31.823 -0.245 0.000 0.663 188 V HN 0.417 nan 8.190 nan 0.000 0.454 189 E N 0.159 120.097 120.200 -0.436 0.000 2.204 189 E HA -0.199 4.157 4.350 0.010 0.000 0.195 189 E C 2.285 178.819 176.600 -0.111 0.000 0.990 189 E CA 1.333 57.526 56.400 -0.346 0.000 0.821 189 E CB -0.231 29.399 29.700 -0.116 0.000 0.750 189 E HN 0.498 nan 8.360 nan 0.000 0.477 190 S N 0.426 116.005 115.700 -0.201 0.000 2.469 190 S HA -0.070 4.406 4.470 0.010 0.000 0.238 190 S C 1.816 176.370 174.600 -0.076 0.000 0.998 190 S CA 0.435 58.532 58.200 -0.172 0.000 0.957 190 S CB -0.107 62.895 63.200 -0.330 0.000 0.764 190 S HN 0.202 nan 8.310 nan 0.000 0.514 191 L N 0.620 121.789 121.223 -0.089 0.000 2.141 191 L HA -0.074 4.272 4.340 0.010 0.000 0.209 191 L C 2.701 179.531 176.870 -0.067 0.000 1.094 191 L CA 1.327 56.130 54.840 -0.062 0.000 0.763 191 L CB -0.951 41.078 42.059 -0.050 0.000 0.908 191 L HN 0.325 nan 8.230 nan 0.000 0.437 192 T N 0.404 114.919 114.554 -0.065 0.000 2.668 192 T HA -0.073 4.283 4.350 0.010 0.000 0.262 192 T C -0.518 174.129 174.700 -0.088 0.000 1.045 192 T CA 1.501 63.550 62.100 -0.085 0.000 1.152 192 T CB -1.023 67.803 68.868 -0.070 0.000 0.864 192 T HN 0.274 nan 8.240 nan 0.000 0.419 193 P HA -0.009 nan 4.420 nan 0.000 0.220 193 P C 1.727 179.053 177.300 0.043 0.000 1.148 193 P CA 0.710 63.831 63.100 0.035 0.000 0.803 193 P CB -0.149 31.644 31.700 0.155 0.000 0.782 194 L N 0.046 121.281 121.223 0.021 0.000 1.994 194 L HA -0.120 4.226 4.340 0.010 0.000 0.208 194 L C 2.495 179.364 176.870 -0.002 0.000 1.071 194 L CA 1.765 56.620 54.840 0.026 0.000 0.745 194 L CB -1.393 40.665 42.059 -0.002 0.000 0.892 194 L HN -0.205 nan 8.230 nan 0.000 0.431 195 I N -0.918 119.614 120.570 -0.063 0.000 2.226 195 I HA -0.329 3.847 4.170 0.010 0.000 0.245 195 I C 2.408 178.443 176.117 -0.136 0.000 1.100 195 I CA 1.336 62.577 61.300 -0.099 0.000 1.374 195 I CB -0.324 37.590 38.000 -0.144 0.000 1.057 195 I HN 0.289 nan 8.210 nan 0.000 0.413 196 L N 0.326 121.402 121.223 -0.245 0.000 2.083 196 L HA -0.228 4.118 4.340 0.010 0.000 0.209 196 L C 2.316 179.062 176.870 -0.208 0.000 1.083 196 L CA 1.162 55.704 54.840 -0.496 0.000 0.752 196 L CB -0.736 40.617 42.059 -1.177 0.000 0.899 196 L HN 0.349 nan 8.230 nan 0.000 0.433 197 N N 0.102 118.854 118.700 0.086 0.000 2.106 197 N HA -0.139 4.607 4.740 0.010 0.000 0.188 197 N C 1.857 177.540 175.510 0.288 0.000 1.029 197 N CA 1.216 54.477 53.050 0.352 0.000 0.848 197 N CB -0.056 38.682 38.487 0.418 0.000 1.007 197 N HN 0.187 nan 8.380 nan 0.000 0.423 198 I N 1.629 122.290 120.570 0.152 0.000 2.208 198 I HA -0.214 3.962 4.170 0.010 0.000 0.245 198 I C 2.264 178.420 176.117 0.065 0.000 1.097 198 I CA 1.022 62.391 61.300 0.115 0.000 1.363 198 I CB -0.877 37.147 38.000 0.038 0.000 1.051 198 I HN 0.162 nan 8.210 nan 0.000 0.413 199 M N -0.364 119.232 119.600 -0.008 0.000 2.080 199 M HA -0.236 4.250 4.480 0.010 0.000 0.260 199 M C 2.462 178.739 176.300 -0.039 0.000 1.068 199 M CA 1.764 57.041 55.300 -0.038 0.000 1.109 199 M CB -0.505 32.037 32.600 -0.097 0.000 1.342 199 M HN 0.147 nan 8.290 nan 0.000 0.405 200 R N 0.466 120.924 120.500 -0.071 0.000 2.070 200 R HA -0.133 4.213 4.340 0.010 0.000 0.233 200 R C 1.749 177.878 176.300 -0.285 0.000 1.137 200 R CA 1.821 57.793 56.100 -0.213 0.000 0.945 200 R CB -0.350 29.737 30.300 -0.355 0.000 0.845 200 R HN 0.285 nan 8.270 nan 0.000 0.430 201 F N 0.515 120.505 119.950 0.066 0.000 2.748 201 F HA 0.097 4.630 4.527 0.010 0.000 0.299 201 F C 1.296 177.113 175.800 0.027 0.000 1.154 201 F CA 0.416 58.441 58.000 0.042 0.000 1.446 201 F CB 0.228 39.251 39.000 0.039 0.000 1.112 201 F HN 0.132 nan 8.300 nan 0.000 0.584 202 N N -0.454 118.328 118.700 0.137 0.000 2.170 202 N HA 0.116 4.862 4.740 0.010 0.000 0.222 202 N C 1.150 176.689 175.510 0.047 0.000 1.218 202 N CA 0.746 53.850 53.050 0.089 0.000 0.889 202 N CB 0.970 39.503 38.487 0.077 0.000 1.083 202 N HN 0.186 nan 8.380 nan 0.000 0.520 203 G N 2.105 110.920 108.800 0.026 0.000 2.323 203 G HA2 -0.296 3.670 3.960 0.010 0.000 0.292 203 G HA3 -0.296 3.670 3.960 0.010 0.000 0.292 203 G C 0.004 174.909 174.900 0.009 0.000 1.040 203 G CA 0.478 45.583 45.100 0.009 0.000 0.942 203 G HN 0.219 nan 8.290 nan 0.000 0.506 204 M N -0.174 119.429 119.600 0.004 0.000 2.537 204 M HA 0.587 5.073 4.480 0.010 0.000 0.324 204 M C 1.251 177.545 176.300 -0.009 0.000 1.187 204 M CA -0.084 55.218 55.300 0.004 0.000 0.993 204 M CB 1.651 34.255 32.600 0.007 0.000 1.666 204 M HN 0.229 nan 8.290 nan 0.000 0.461 205 G N 0.417 109.217 108.800 -0.001 0.000 2.553 205 G HA2 0.246 4.212 3.960 0.010 0.000 0.278 205 G HA3 0.246 4.212 3.960 0.010 0.000 0.278 205 G C -0.603 174.283 174.900 -0.023 0.000 1.349 205 G CA -0.630 44.467 45.100 -0.006 0.000 1.037 205 G HN 0.743 nan 8.290 nan 0.000 0.508 206 E N -0.788 119.394 120.200 -0.030 0.000 2.502 206 E HA 0.182 4.538 4.350 0.010 0.000 0.261 206 E C -0.474 176.087 176.600 -0.066 0.000 0.974 206 E CA 0.609 56.966 56.400 -0.071 0.000 0.936 206 E CB 0.510 30.169 29.700 -0.069 0.000 0.926 206 E HN 0.153 nan 8.360 nan 0.000 0.459 207 L N 1.380 122.519 121.223 -0.140 0.000 2.371 207 L HA 0.589 4.935 4.340 0.010 0.000 0.262 207 L C 0.461 177.126 176.870 -0.342 0.000 1.006 207 L CA -0.870 53.885 54.840 -0.142 0.000 0.818 207 L CB 2.105 44.110 42.059 -0.090 0.000 1.354 207 L HN 0.598 nan 8.230 nan 0.000 0.415 208 G N 0.883 109.429 108.800 -0.423 0.000 2.887 208 G HA2 0.854 4.820 3.960 0.010 0.000 0.277 208 G HA3 0.854 4.820 3.960 0.010 0.000 0.277 208 G C -0.901 173.827 174.900 -0.287 0.000 1.346 208 G CA -0.628 44.023 45.100 -0.748 0.000 1.058 208 G HN 0.660 nan 8.290 nan 0.000 0.535 209 I N -3.414 117.022 120.570 -0.223 0.000 2.934 209 I HA 0.903 5.079 4.170 0.010 0.000 0.306 209 I C -1.259 174.768 176.117 -0.151 0.000 1.110 209 I CA -1.355 59.820 61.300 -0.209 0.000 1.019 209 I CB 2.740 40.533 38.000 -0.346 0.000 1.227 209 I HN 0.384 nan 8.210 nan 0.000 0.434 210 K N 2.945 123.177 120.400 -0.280 0.000 2.468 210 K HA 0.613 4.939 4.320 0.010 0.000 0.252 210 K C -2.161 174.215 176.600 -0.373 0.000 0.932 210 K CA -0.360 55.828 56.287 -0.164 0.000 0.794 210 K CB 1.537 34.035 32.500 -0.003 0.000 1.241 210 K HN 0.563 nan 8.250 nan 0.000 0.428 211 F N 5.142 125.119 119.950 0.045 0.000 2.411 211 F HA 0.593 5.127 4.527 0.012 0.000 0.352 211 F C -0.078 175.738 175.800 0.028 0.000 1.123 211 F CA -0.493 57.523 58.000 0.027 0.000 1.044 211 F CB 0.854 39.865 39.000 0.019 0.000 1.135 211 F HN 0.140 nan 8.300 nan 0.000 0.461 212 L N 0.000 121.311 121.223 0.146 0.000 2.949 212 L HA 0.000 4.346 4.340 0.010 0.000 0.249 212 L CA 0.000 54.898 54.840 0.097 0.000 0.813 212 L CB 0.000 42.096 42.059 0.062 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502