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 1k3y_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN ARGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPV CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEEARKIFR F 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 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.014 19.000 0.022 0.000 0.831 3 E N 0.746 120.966 120.200 0.034 0.000 2.299 3 E HA 0.535 4.885 4.350 -0.000 0.000 0.265 3 E C -1.199 175.431 176.600 0.049 0.000 0.911 3 E CA -0.942 55.477 56.400 0.033 0.000 0.789 3 E CB 1.794 31.509 29.700 0.025 0.000 1.246 3 E HN 0.344 nan 8.360 nan 0.000 0.427 4 K N 1.830 122.259 120.400 0.047 0.000 2.414 4 K HA 0.121 4.441 4.320 -0.000 0.000 0.272 4 K C -2.268 174.384 176.600 0.086 0.000 0.993 4 K CA -1.260 55.069 56.287 0.070 0.000 0.964 4 K CB -0.183 32.350 32.500 0.055 0.000 0.925 4 K HN 0.212 nan 8.250 nan 0.000 0.487 5 P HA -0.036 nan 4.420 nan 0.000 0.267 5 P C -1.055 176.302 177.300 0.095 0.000 1.200 5 P CA 0.201 63.365 63.100 0.107 0.000 0.772 5 P CB 0.461 32.234 31.700 0.122 0.000 0.855 6 K N 2.997 123.427 120.400 0.050 0.000 2.413 6 K HA 0.408 4.728 4.320 -0.000 0.000 0.257 6 K C -1.021 175.556 176.600 -0.039 0.000 0.946 6 K CA -0.499 55.781 56.287 -0.013 0.000 0.823 6 K CB 0.580 33.054 32.500 -0.043 0.000 1.109 6 K HN 0.382 nan 8.250 nan 0.000 0.427 7 L N 5.445 126.608 121.223 -0.099 0.000 2.257 7 L HA 0.341 4.681 4.340 -0.000 0.000 0.290 7 L C -0.160 176.640 176.870 -0.117 0.000 1.044 7 L CA -0.773 54.031 54.840 -0.059 0.000 0.810 7 L CB 0.848 42.863 42.059 -0.073 0.000 1.193 7 L HN 0.552 nan 8.230 nan 0.000 0.425 8 H N 4.264 123.402 119.070 0.113 0.000 2.597 8 H HA 0.422 4.978 4.556 -0.000 0.000 0.303 8 H C -1.234 174.322 175.328 0.380 0.000 1.057 8 H CA -0.198 55.962 56.048 0.188 0.000 1.261 8 H CB 1.591 31.451 29.762 0.164 0.000 1.397 8 H HN 0.493 nan 8.280 nan 0.000 0.461 9 Y N 2.694 123.185 120.300 0.320 0.000 2.788 9 Y HA 0.171 4.721 4.550 -0.000 0.000 0.335 9 Y C -1.159 175.079 175.900 0.563 0.000 1.287 9 Y CA -1.693 56.670 58.100 0.439 0.000 1.068 9 Y CB 1.126 39.800 38.460 0.357 0.000 1.340 9 Y HN 0.423 nan 8.280 nan 0.000 0.449 10 F N 0.990 120.855 119.950 -0.141 0.000 2.368 10 F HA 0.445 4.971 4.527 -0.000 0.000 0.308 10 F C 0.329 176.233 175.800 0.173 0.000 1.198 10 F CA -0.879 57.130 58.000 0.015 0.000 1.130 10 F CB 0.468 39.388 39.000 -0.134 0.000 1.300 10 F HN 0.444 nan 8.300 nan 0.000 0.537 11 N N 1.784 120.372 118.700 -0.187 0.000 2.968 11 N HA 0.470 5.210 4.740 -0.000 0.000 0.271 11 N C -1.257 173.941 175.510 -0.519 0.000 1.174 11 N CA 0.208 52.912 53.050 -0.577 0.000 1.096 11 N CB -0.326 37.623 38.487 -0.897 0.000 1.403 11 N HN 0.956 nan 8.380 nan 0.000 0.522 12 A N 2.106 124.625 122.820 -0.503 0.000 2.566 12 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 12 A C 0.683 178.182 177.584 -0.141 0.000 1.071 12 A CA -0.674 51.080 52.037 -0.472 0.000 0.658 12 A CB 0.859 19.236 19.000 -1.038 0.000 1.285 12 A HN 0.402 nan 8.150 nan 0.000 0.427 13 R N 0.330 120.801 120.500 -0.048 0.000 2.092 13 R HA 0.153 4.493 4.340 -0.000 0.000 0.226 13 R C 1.853 178.222 176.300 0.116 0.000 1.140 13 R CA 1.990 58.124 56.100 0.057 0.000 0.910 13 R CB -0.698 29.608 30.300 0.010 0.000 0.822 13 R HN 1.717 nan 8.270 nan 0.000 0.433 14 G N 0.717 109.615 108.800 0.164 0.000 2.660 14 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.338 14 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.338 14 G C 0.468 175.405 174.900 0.062 0.000 1.336 14 G CA 0.979 46.250 45.100 0.284 0.000 0.990 14 G HN 0.446 nan 8.290 nan 0.000 0.537 15 R N -0.582 119.889 120.500 -0.049 0.000 2.317 15 R HA 0.271 4.611 4.340 -0.000 0.000 0.208 15 R C 2.170 178.242 176.300 -0.380 0.000 0.914 15 R CA 0.769 56.750 56.100 -0.199 0.000 1.060 15 R CB 0.025 30.253 30.300 -0.120 0.000 1.015 15 R HN 0.399 nan 8.270 nan 0.000 0.498 16 M N 0.056 119.296 119.600 -0.601 0.000 2.461 16 M HA 0.077 4.557 4.480 -0.000 0.000 0.255 16 M C 1.604 177.834 176.300 -0.117 0.000 1.137 16 M CA 1.162 56.203 55.300 -0.432 0.000 1.086 16 M CB 0.509 32.756 32.600 -0.587 0.000 1.356 16 M HN -0.190 nan 8.290 nan 0.000 0.487 17 E N -0.189 120.011 120.200 -0.000 0.000 2.153 17 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 17 E C 1.841 178.609 176.600 0.280 0.000 0.988 17 E CA 1.748 58.277 56.400 0.214 0.000 0.811 17 E CB -0.129 29.742 29.700 0.286 0.000 0.746 17 E HN 0.622 nan 8.360 nan 0.000 0.466 18 S N -1.539 114.235 115.700 0.125 0.000 2.423 18 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 18 S C 2.043 176.715 174.600 0.120 0.000 1.014 18 S CA 1.368 59.632 58.200 0.107 0.000 0.965 18 S CB -0.570 62.597 63.200 -0.055 0.000 0.785 18 S HN 0.195 nan 8.310 nan 0.000 0.495 19 T N 2.349 116.917 114.554 0.022 0.000 2.812 19 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 19 T C 1.986 176.605 174.700 -0.134 0.000 1.042 19 T CA 1.157 63.226 62.100 -0.052 0.000 1.140 19 T CB -0.218 68.583 68.868 -0.112 0.000 0.870 19 T HN 0.458 nan 8.240 nan 0.000 0.445 20 R N -0.183 120.258 120.500 -0.099 0.000 2.083 20 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 20 R C 2.291 178.462 176.300 -0.215 0.000 1.137 20 R CA 1.636 57.665 56.100 -0.118 0.000 0.951 20 R CB -0.400 30.058 30.300 0.264 0.000 0.851 20 R HN 0.412 nan 8.270 nan 0.000 0.434 21 W N 0.769 121.914 121.300 -0.257 0.000 2.355 21 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 21 W C 2.109 178.395 176.519 -0.387 0.000 1.206 21 W CA 0.772 57.827 57.345 -0.484 0.000 1.284 21 W CB -0.610 28.782 29.460 -0.113 0.000 1.145 21 W HN 0.076 nan 8.180 nan 0.000 0.502 22 L N -0.189 121.056 121.223 0.036 0.000 2.056 22 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 22 L C 2.142 178.948 176.870 -0.106 0.000 1.078 22 L CA 1.811 56.636 54.840 -0.025 0.000 0.749 22 L CB -1.050 41.030 42.059 0.035 0.000 0.901 22 L HN -0.031 nan 8.230 nan 0.000 0.433 23 L N -0.824 120.319 121.223 -0.132 0.000 2.017 23 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 23 L C 2.663 179.465 176.870 -0.113 0.000 1.073 23 L CA 1.261 56.029 54.840 -0.120 0.000 0.745 23 L CB -0.883 41.108 42.059 -0.114 0.000 0.894 23 L HN 0.360 nan 8.230 nan 0.000 0.432 24 A N -0.048 122.666 122.820 -0.176 0.000 1.902 24 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 24 A C 2.508 179.941 177.584 -0.252 0.000 1.181 24 A CA 1.802 53.675 52.037 -0.273 0.000 0.623 24 A CB -0.777 17.758 19.000 -0.775 0.000 0.818 24 A HN 0.416 nan 8.150 nan 0.000 0.443 25 A N -0.338 122.327 122.820 -0.259 0.000 1.972 25 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 25 A C 2.330 179.838 177.584 -0.126 0.000 1.169 25 A CA 1.888 53.839 52.037 -0.144 0.000 0.635 25 A CB -0.783 18.173 19.000 -0.073 0.000 0.810 25 A HN 1.113 nan 8.150 nan 0.000 0.446 26 A N -1.857 120.861 122.820 -0.169 0.000 2.206 26 A HA 0.392 4.712 4.320 -0.000 0.000 0.211 26 A C 1.809 179.245 177.584 -0.246 0.000 1.158 26 A CA 1.253 53.157 52.037 -0.223 0.000 0.761 26 A CB -0.906 17.871 19.000 -0.371 0.000 0.801 26 A HN 1.910 nan 8.150 nan 0.000 0.473 27 G N -1.609 107.077 108.800 -0.189 0.000 2.136 27 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.242 27 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.242 27 G C 0.027 174.831 174.900 -0.160 0.000 0.989 27 G CA 0.132 45.143 45.100 -0.147 0.000 0.682 27 G HN 0.826 nan 8.290 nan 0.000 0.522 28 V N 0.902 120.701 119.914 -0.192 0.000 2.364 28 V HA 0.444 4.564 4.120 -0.000 0.000 0.272 28 V C 0.711 176.803 176.094 -0.004 0.000 1.036 28 V CA -0.538 61.676 62.300 -0.143 0.000 0.880 28 V CB 1.584 33.248 31.823 -0.264 0.000 0.991 28 V HN 0.479 nan 8.190 nan 0.000 0.460 29 E N 4.604 124.783 120.200 -0.036 0.000 2.373 29 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 29 E C -0.948 175.667 176.600 0.025 0.000 1.032 29 E CA -0.324 56.018 56.400 -0.098 0.000 0.889 29 E CB 0.712 30.344 29.700 -0.113 0.000 0.984 29 E HN 0.570 nan 8.360 nan 0.000 0.425 30 F N 0.291 120.222 119.950 -0.031 0.000 2.650 30 F HA 0.583 5.110 4.527 -0.000 0.000 0.320 30 F C -0.734 175.042 175.800 -0.039 0.000 1.091 30 F CA -1.182 56.801 58.000 -0.027 0.000 0.962 30 F CB 1.031 40.018 39.000 -0.021 0.000 1.363 30 F HN 0.279 nan 8.300 nan 0.000 0.482 31 E N 0.233 120.546 120.200 0.189 0.000 2.221 31 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 31 E C -1.347 175.286 176.600 0.056 0.000 0.933 31 E CA -1.019 55.409 56.400 0.047 0.000 0.809 31 E CB 2.283 31.971 29.700 -0.020 0.000 1.190 31 E HN 0.621 nan 8.360 nan 0.000 0.406 32 E N 1.498 121.625 120.200 -0.122 0.000 2.238 32 E HA 0.304 4.654 4.350 -0.000 0.000 0.267 32 E C -0.889 175.368 176.600 -0.573 0.000 0.887 32 E CA -0.767 55.414 56.400 -0.364 0.000 0.769 32 E CB 2.294 31.676 29.700 -0.530 0.000 1.187 32 E HN 0.104 nan 8.360 nan 0.000 0.416 33 K N 3.445 123.505 120.400 -0.567 0.000 2.521 33 K HA 0.275 4.595 4.320 -0.000 0.000 0.248 33 K C -1.415 175.043 176.600 -0.235 0.000 0.978 33 K CA -0.510 55.537 56.287 -0.400 0.000 0.947 33 K CB 0.422 32.712 32.500 -0.350 0.000 1.165 33 K HN 0.286 nan 8.250 nan 0.000 0.445 34 F N 4.642 124.635 119.950 0.071 0.000 2.420 34 F HA 0.323 4.850 4.527 -0.000 0.000 0.352 34 F C 0.715 176.578 175.800 0.106 0.000 1.108 34 F CA -0.723 57.341 58.000 0.106 0.000 1.162 34 F CB 0.538 39.590 39.000 0.086 0.000 1.118 34 F HN 0.274 nan 8.300 nan 0.000 0.510 35 I N 5.132 125.895 120.570 0.322 0.000 2.471 35 I HA 0.095 4.265 4.170 -0.000 0.000 0.286 35 I C 0.898 177.093 176.117 0.130 0.000 1.079 35 I CA -0.057 61.350 61.300 0.179 0.000 1.398 35 I CB 0.684 38.764 38.000 0.134 0.000 1.403 35 I HN 0.504 nan 8.210 nan 0.000 0.530 36 K N 3.852 124.291 120.400 0.064 0.000 2.380 36 K HA 0.226 4.545 4.320 -0.000 0.000 0.198 36 K C 0.076 176.646 176.600 -0.050 0.000 1.070 36 K CA 0.180 56.482 56.287 0.026 0.000 1.040 36 K CB 0.478 33.003 32.500 0.042 0.000 0.903 36 K HN 0.744 nan 8.250 nan 0.000 0.549 37 S N -2.082 113.566 115.700 -0.086 0.000 2.643 37 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 37 S C 0.835 175.338 174.600 -0.162 0.000 1.166 37 S CA -0.287 57.838 58.200 -0.125 0.000 0.815 37 S CB 1.393 64.548 63.200 -0.075 0.000 1.139 37 S HN -0.076 nan 8.310 nan 0.000 0.472 38 A N 0.738 123.459 122.820 -0.166 0.000 1.940 38 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 38 A C 1.789 179.321 177.584 -0.087 0.000 1.176 38 A CA 2.161 54.109 52.037 -0.148 0.000 0.631 38 A CB -1.279 17.650 19.000 -0.118 0.000 0.814 38 A HN 0.885 nan 8.150 nan 0.000 0.446 39 E N 0.360 120.520 120.200 -0.066 0.000 2.077 39 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 39 E C 1.571 178.155 176.600 -0.026 0.000 0.989 39 E CA 1.363 57.740 56.400 -0.039 0.000 0.800 39 E CB -0.213 29.468 29.700 -0.032 0.000 0.746 39 E HN 0.562 nan 8.360 nan 0.000 0.452 40 D N -0.052 120.335 120.400 -0.022 0.000 2.117 40 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 40 D C 1.889 178.197 176.300 0.014 0.000 0.987 40 D CA 0.666 54.671 54.000 0.008 0.000 0.829 40 D CB -0.246 40.569 40.800 0.024 0.000 0.961 40 D HN 0.090 nan 8.370 nan 0.000 0.460 41 L N 1.046 122.258 121.223 -0.018 0.000 2.056 41 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 41 L C 1.378 178.257 176.870 0.015 0.000 1.078 41 L CA 1.767 56.613 54.840 0.010 0.000 0.749 41 L CB -0.422 41.618 42.059 -0.031 0.000 0.901 41 L HN -0.176 nan 8.230 nan 0.000 0.433 42 D N -0.413 119.982 120.400 -0.008 0.000 2.178 42 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 42 D C 2.103 178.389 176.300 -0.025 0.000 0.980 42 D CA 1.072 55.065 54.000 -0.011 0.000 0.842 42 D CB 0.039 40.828 40.800 -0.018 0.000 0.948 42 D HN 0.237 nan 8.370 nan 0.000 0.472 43 K N 0.815 121.200 120.400 -0.024 0.000 2.057 43 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 43 K C 2.113 178.664 176.600 -0.082 0.000 1.050 43 K CA 0.742 57.002 56.287 -0.046 0.000 0.935 43 K CB -0.510 31.977 32.500 -0.022 0.000 0.715 43 K HN 0.102 nan 8.250 nan 0.000 0.439 44 L N 0.298 121.502 121.223 -0.032 0.000 2.042 44 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 44 L C 2.559 179.382 176.870 -0.079 0.000 1.076 44 L CA 1.605 56.425 54.840 -0.034 0.000 0.749 44 L CB -0.365 41.733 42.059 0.065 0.000 0.893 44 L HN 0.176 nan 8.230 nan 0.000 0.432 45 R N -0.217 120.263 120.500 -0.034 0.000 2.073 45 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 45 R C 2.084 178.336 176.300 -0.080 0.000 1.134 45 R CA 1.556 57.638 56.100 -0.030 0.000 0.952 45 R CB -0.428 29.873 30.300 0.002 0.000 0.850 45 R HN 0.373 nan 8.270 nan 0.000 0.433 46 N N 0.641 119.284 118.700 -0.094 0.000 2.309 46 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 46 N C 0.701 176.111 175.510 -0.167 0.000 1.018 46 N CA 1.098 54.087 53.050 -0.102 0.000 0.876 46 N CB -0.128 38.311 38.487 -0.081 0.000 0.972 46 N HN 0.166 nan 8.380 nan 0.000 0.434 47 D N -0.604 119.621 120.400 -0.291 0.000 2.349 47 D HA 0.128 4.768 4.640 -0.000 0.000 0.224 47 D C 1.124 177.109 176.300 -0.525 0.000 1.029 47 D CA 0.437 54.133 54.000 -0.507 0.000 0.879 47 D CB -0.055 40.206 40.800 -0.898 0.000 0.906 47 D HN 0.331 nan 8.370 nan 0.000 0.528 48 G N 0.232 108.869 108.800 -0.273 0.000 2.141 48 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 48 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 48 G C 0.638 175.589 174.900 0.086 0.000 0.982 48 G CA -0.017 45.035 45.100 -0.080 0.000 0.662 48 G HN 0.263 nan 8.290 nan 0.000 0.527 49 Y N -0.164 120.095 120.300 -0.069 0.000 2.523 49 Y HA 0.432 4.982 4.550 -0.000 0.000 0.279 49 Y C 1.573 177.416 175.900 -0.096 0.000 1.139 49 Y CA -0.224 57.819 58.100 -0.095 0.000 1.296 49 Y CB 0.273 38.654 38.460 -0.133 0.000 1.045 49 Y HN 0.302 nan 8.280 nan 0.000 0.538 50 L N 0.110 121.374 121.223 0.069 0.000 2.377 50 L HA 0.273 4.613 4.340 -0.000 0.000 0.270 50 L C 1.247 178.080 176.870 -0.061 0.000 0.991 50 L CA -0.243 54.610 54.840 0.022 0.000 0.851 50 L CB 1.631 43.728 42.059 0.064 0.000 1.218 50 L HN 0.018 nan 8.230 nan 0.000 0.420 51 M N 2.421 121.913 119.600 -0.181 0.000 2.149 51 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 51 M C 0.382 176.351 176.300 -0.551 0.000 1.064 51 M CA 2.394 57.426 55.300 -0.447 0.000 1.102 51 M CB 0.156 32.266 32.600 -0.816 0.000 1.369 51 M HN 0.488 nan 8.290 nan 0.000 0.408 52 F N 0.290 120.258 119.950 0.030 0.000 2.708 52 F HA 0.276 4.803 4.527 -0.000 0.000 0.300 52 F C 0.372 176.195 175.800 0.038 0.000 1.118 52 F CA -0.553 57.464 58.000 0.028 0.000 1.307 52 F CB 0.155 39.168 39.000 0.021 0.000 0.986 52 F HN 0.184 nan 8.300 nan 0.000 0.522 53 Q N -0.597 119.280 119.800 0.129 0.000 2.489 53 Q HA -0.240 4.100 4.340 -0.000 0.000 0.259 53 Q C -0.407 175.684 176.000 0.151 0.000 0.934 53 Q CA 0.789 56.660 55.803 0.114 0.000 1.131 53 Q CB -2.319 26.479 28.738 0.099 0.000 1.472 53 Q HN 0.563 nan 8.270 nan 0.000 0.560 54 Q N -0.377 119.530 119.800 0.177 0.000 2.399 54 Q HA 0.782 5.122 4.340 -0.000 0.000 0.276 54 Q C 0.048 176.174 176.000 0.209 0.000 1.098 54 Q CA -0.677 55.240 55.803 0.189 0.000 0.827 54 Q CB 2.653 31.484 28.738 0.155 0.000 1.386 54 Q HN 0.138 nan 8.270 nan 0.000 0.443 55 V N -2.244 117.829 119.914 0.264 0.000 2.881 55 V HA 0.666 4.786 4.120 -0.000 0.000 0.316 55 V C -2.599 173.685 176.094 0.317 0.000 1.070 55 V CA -2.705 59.795 62.300 0.333 0.000 0.976 55 V CB 0.908 33.026 31.823 0.491 0.000 1.038 55 V HN 0.580 nan 8.190 nan 0.000 0.446 56 P HA 0.239 nan 4.420 nan 0.000 0.266 56 P C -0.633 176.773 177.300 0.177 0.000 1.195 56 P CA 0.113 63.333 63.100 0.199 0.000 0.768 56 P CB 0.250 31.936 31.700 -0.024 0.000 0.838 57 M N 3.108 122.833 119.600 0.207 0.000 2.393 57 M HA 0.402 4.882 4.480 -0.000 0.000 0.299 57 M C -1.927 174.475 176.300 0.170 0.000 1.103 57 M CA -0.878 54.506 55.300 0.140 0.000 0.910 57 M CB 2.265 34.911 32.600 0.077 0.000 1.659 57 M HN -0.005 nan 8.290 nan 0.000 0.445 58 V N 4.175 124.145 119.914 0.092 0.000 2.531 58 V HA 0.398 4.517 4.120 -0.000 0.000 0.301 58 V C -0.551 175.568 176.094 0.042 0.000 1.034 58 V CA -0.758 61.593 62.300 0.085 0.000 0.865 58 V CB 2.142 33.980 31.823 0.024 0.000 0.995 58 V HN 0.797 nan 8.190 nan 0.000 0.424 59 E N 5.036 125.281 120.200 0.075 0.000 2.152 59 E HA 0.619 4.969 4.350 -0.000 0.000 0.285 59 E C -0.746 175.859 176.600 0.008 0.000 1.043 59 E CA -0.165 56.241 56.400 0.009 0.000 0.839 59 E CB 2.149 31.864 29.700 0.025 0.000 1.069 59 E HN 0.567 nan 8.360 nan 0.000 0.399 60 I N 2.304 122.856 120.570 -0.030 0.000 2.680 60 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 60 I C -1.238 174.866 176.117 -0.023 0.000 1.244 60 I CA -0.455 60.851 61.300 0.009 0.000 1.042 60 I CB 1.648 39.681 38.000 0.056 0.000 1.277 60 I HN 0.379 nan 8.210 nan 0.000 0.423 61 D N 5.694 126.118 120.400 0.041 0.000 2.708 61 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 61 D C 0.869 177.163 176.300 -0.010 0.000 1.146 61 D CA 1.884 55.910 54.000 0.043 0.000 0.662 61 D CB -1.105 39.766 40.800 0.118 0.000 1.059 61 D HN 1.272 nan 8.370 nan 0.000 0.428 62 G N -1.241 107.546 108.800 -0.022 0.000 2.143 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 62 G C 0.179 175.041 174.900 -0.064 0.000 0.991 62 G CA 1.020 46.099 45.100 -0.035 0.000 0.689 62 G HN 0.648 nan 8.290 nan 0.000 0.522 63 M N -2.237 117.307 119.600 -0.093 0.000 2.575 63 M HA 0.809 5.289 4.480 -0.000 0.000 0.284 63 M C -0.840 175.379 176.300 -0.134 0.000 1.253 63 M CA -1.180 54.049 55.300 -0.118 0.000 0.861 63 M CB 1.331 33.850 32.600 -0.134 0.000 1.733 63 M HN -0.071 nan 8.290 nan 0.000 0.462 64 K N 1.747 122.066 120.400 -0.134 0.000 2.213 64 K HA 0.745 5.065 4.320 -0.000 0.000 0.270 64 K C -1.451 175.084 176.600 -0.108 0.000 1.002 64 K CA -0.403 55.807 56.287 -0.129 0.000 0.868 64 K CB 1.327 33.730 32.500 -0.162 0.000 1.093 64 K HN 0.658 nan 8.250 nan 0.000 0.454 65 L N 3.860 125.031 121.223 -0.087 0.000 2.341 65 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 65 L C -0.146 176.719 176.870 -0.008 0.000 1.005 65 L CA -1.109 53.693 54.840 -0.063 0.000 0.818 65 L CB 1.807 43.810 42.059 -0.092 0.000 1.259 65 L HN 0.432 nan 8.230 nan 0.000 0.418 66 V N 0.472 120.399 119.914 0.022 0.000 3.177 66 V HA 0.649 4.769 4.120 -0.000 0.000 0.319 66 V C -0.853 175.307 176.094 0.108 0.000 1.125 66 V CA -0.600 61.748 62.300 0.079 0.000 1.029 66 V CB 1.756 33.646 31.823 0.112 0.000 1.119 66 V HN 0.847 nan 8.190 nan 0.000 0.452 67 Q N 0.290 120.161 119.800 0.119 0.000 2.698 67 Q HA -0.130 4.210 4.340 -0.000 0.000 0.196 67 Q C 0.892 176.915 176.000 0.039 0.000 1.408 67 Q CA 0.827 56.681 55.803 0.085 0.000 0.519 67 Q CB -1.485 27.317 28.738 0.107 0.000 0.672 67 Q HN 1.205 nan 8.270 nan 0.000 0.319 68 T N 2.174 116.731 114.554 0.004 0.000 2.620 68 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 68 T C 1.689 176.378 174.700 -0.019 0.000 1.044 68 T CA 2.123 64.205 62.100 -0.029 0.000 1.161 68 T CB -0.011 68.819 68.868 -0.063 0.000 0.862 68 T HN 0.446 nan 8.240 nan 0.000 0.438 69 R N 0.662 121.156 120.500 -0.010 0.000 2.115 69 R HA 0.140 4.480 4.340 -0.000 0.000 0.226 69 R C 2.861 179.187 176.300 0.044 0.000 1.100 69 R CA 1.012 57.113 56.100 0.001 0.000 0.980 69 R CB -0.413 29.891 30.300 0.006 0.000 0.875 69 R HN 0.393 nan 8.270 nan 0.000 0.445 70 A N 1.427 124.282 122.820 0.057 0.000 1.877 70 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 70 A C 2.128 179.771 177.584 0.098 0.000 1.186 70 A CA 1.214 53.301 52.037 0.083 0.000 0.620 70 A CB -0.461 18.584 19.000 0.075 0.000 0.822 70 A HN 0.156 nan 8.150 nan 0.000 0.443 71 I N -0.329 120.281 120.570 0.066 0.000 2.127 71 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 71 I C 2.437 178.618 176.117 0.106 0.000 1.075 71 I CA 1.348 62.692 61.300 0.073 0.000 1.334 71 I CB -0.368 37.648 38.000 0.028 0.000 1.040 71 I HN 0.291 nan 8.210 nan 0.000 0.405 72 L N 0.286 121.544 121.223 0.057 0.000 2.046 72 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 72 L C 2.320 179.214 176.870 0.040 0.000 1.077 72 L CA 1.206 56.074 54.840 0.045 0.000 0.747 72 L CB -0.762 41.296 42.059 -0.001 0.000 0.896 72 L HN 0.315 nan 8.230 nan 0.000 0.432 73 N N -0.519 118.221 118.700 0.067 0.000 2.120 73 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 73 N C 1.693 177.315 175.510 0.186 0.000 1.024 73 N CA 1.334 54.460 53.050 0.127 0.000 0.852 73 N CB -0.515 38.114 38.487 0.236 0.000 1.003 73 N HN 0.315 nan 8.380 nan 0.000 0.424 74 Y N 1.417 121.761 120.300 0.073 0.000 2.114 74 Y HA -0.081 4.469 4.550 -0.000 0.000 0.284 74 Y C 2.174 178.095 175.900 0.035 0.000 1.143 74 Y CA 1.457 59.586 58.100 0.050 0.000 1.135 74 Y CB -0.405 38.072 38.460 0.029 0.000 0.980 74 Y HN -0.026 nan 8.280 nan 0.000 0.499 75 I N 0.060 120.716 120.570 0.142 0.000 2.226 75 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 75 I C 2.654 178.816 176.117 0.076 0.000 1.100 75 I CA 1.239 62.615 61.300 0.128 0.000 1.374 75 I CB -0.760 37.361 38.000 0.202 0.000 1.057 75 I HN 0.350 nan 8.210 nan 0.000 0.413 76 A N -0.008 122.826 122.820 0.023 0.000 1.902 76 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 76 A C 2.497 180.109 177.584 0.046 0.000 1.181 76 A CA 2.176 54.206 52.037 -0.011 0.000 0.623 76 A CB -0.745 18.116 19.000 -0.233 0.000 0.818 76 A HN 0.367 nan 8.150 nan 0.000 0.443 77 S N -0.609 115.133 115.700 0.070 0.000 2.356 77 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 77 S C 2.034 176.521 174.600 -0.189 0.000 1.032 77 S CA 1.637 59.839 58.200 0.004 0.000 1.005 77 S CB -0.260 62.927 63.200 -0.023 0.000 0.867 77 S HN 0.669 nan 8.310 nan 0.000 0.449 78 K N -0.060 120.093 120.400 -0.413 0.000 2.063 78 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 78 K C 0.610 176.836 176.600 -0.623 0.000 1.048 78 K CA 1.362 57.253 56.287 -0.660 0.000 0.928 78 K CB -0.135 31.747 32.500 -1.029 0.000 0.713 78 K HN 0.392 nan 8.250 nan 0.000 0.442 79 Y N 0.953 121.196 120.300 -0.095 0.000 2.625 79 Y HA 0.224 4.774 4.550 -0.000 0.000 0.285 79 Y C -0.224 175.643 175.900 -0.055 0.000 1.168 79 Y CA -0.605 57.456 58.100 -0.065 0.000 1.250 79 Y CB 0.132 38.558 38.460 -0.056 0.000 1.130 79 Y HN 0.113 nan 8.280 nan 0.000 0.526 80 N N 0.483 119.198 118.700 0.025 0.000 2.740 80 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 80 N C -0.243 175.280 175.510 0.022 0.000 1.062 80 N CA 0.751 53.809 53.050 0.013 0.000 0.704 80 N CB -1.484 37.001 38.487 -0.002 0.000 0.968 80 N HN 0.465 nan 8.380 nan 0.000 0.547 81 L N -1.212 120.036 121.223 0.042 0.000 3.014 81 L HA 0.194 4.534 4.340 -0.000 0.000 0.263 81 L C 0.448 177.347 176.870 0.048 0.000 1.207 81 L CA -0.071 54.773 54.840 0.007 0.000 1.017 81 L CB 0.134 42.175 42.059 -0.030 0.000 1.360 81 L HN 0.103 nan 8.230 nan 0.000 0.560 82 Y N 1.124 121.398 120.300 -0.043 0.000 2.713 82 Y HA 0.515 5.065 4.550 0.000 0.000 0.269 82 Y C 0.911 176.786 175.900 -0.041 0.000 1.106 82 Y CA -0.640 57.439 58.100 -0.035 0.000 1.174 82 Y CB 0.131 38.572 38.460 -0.032 0.000 1.186 82 Y HN 0.184 nan 8.280 nan 0.000 0.555 83 G N 1.714 110.585 108.800 0.120 0.000 2.828 83 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.463 83 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.463 83 G C 0.621 175.516 174.900 -0.008 0.000 1.394 83 G CA -0.013 45.109 45.100 0.037 0.000 0.862 83 G HN 0.448 nan 8.290 nan 0.000 0.540 84 K N -0.413 119.971 120.400 -0.027 0.000 2.373 84 K HA 0.411 4.731 4.320 -0.000 0.000 0.200 84 K C 0.305 176.875 176.600 -0.049 0.000 1.054 84 K CA 1.133 57.398 56.287 -0.037 0.000 1.065 84 K CB 0.548 33.030 32.500 -0.030 0.000 0.886 84 K HN 0.942 nan 8.250 nan 0.000 0.546 85 D N -1.002 119.362 120.400 -0.060 0.000 2.738 85 D HA 0.011 4.651 4.640 -0.000 0.000 0.308 85 D C 0.397 176.647 176.300 -0.083 0.000 1.311 85 D CA -0.797 53.164 54.000 -0.066 0.000 0.799 85 D CB 0.093 40.866 40.800 -0.045 0.000 1.332 85 D HN -0.079 nan 8.370 nan 0.000 0.441 86 I N -0.034 120.490 120.570 -0.078 0.000 2.394 86 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 86 I C 1.668 177.743 176.117 -0.070 0.000 1.136 86 I CA 1.083 62.332 61.300 -0.086 0.000 1.425 86 I CB -0.001 37.959 38.000 -0.066 0.000 1.079 86 I HN 0.338 nan 8.210 nan 0.000 0.425 87 K N 0.346 120.716 120.400 -0.050 0.000 2.103 87 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 87 K C 1.933 178.506 176.600 -0.045 0.000 1.052 87 K CA 1.226 57.490 56.287 -0.038 0.000 0.945 87 K CB -0.050 32.436 32.500 -0.023 0.000 0.722 87 K HN 0.404 nan 8.250 nan 0.000 0.443 88 E N 0.566 120.740 120.200 -0.043 0.000 2.072 88 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 88 E C 2.054 178.627 176.600 -0.046 0.000 0.985 88 E CA 0.853 57.229 56.400 -0.040 0.000 0.801 88 E CB 0.061 29.747 29.700 -0.023 0.000 0.750 88 E HN 0.212 nan 8.360 nan 0.000 0.452 89 R N 0.385 120.844 120.500 -0.068 0.000 2.096 89 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 89 R C 2.338 178.620 176.300 -0.030 0.000 1.127 89 R CA 1.013 57.068 56.100 -0.074 0.000 0.968 89 R CB -0.267 29.869 30.300 -0.274 0.000 0.861 89 R HN 0.094 nan 8.270 nan 0.000 0.440 90 A N 1.344 124.130 122.820 -0.057 0.000 1.902 90 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 90 A C 2.199 179.728 177.584 -0.092 0.000 1.181 90 A CA 1.044 53.054 52.037 -0.045 0.000 0.623 90 A CB -0.454 18.523 19.000 -0.038 0.000 0.818 90 A HN 0.153 nan 8.150 nan 0.000 0.443 91 L N -0.610 120.512 121.223 -0.168 0.000 2.017 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 91 L C 2.522 179.003 176.870 -0.648 0.000 1.073 91 L CA 1.438 56.013 54.840 -0.441 0.000 0.745 91 L CB -0.614 41.199 42.059 -0.411 0.000 0.894 91 L HN 0.363 nan 8.230 nan 0.000 0.432 92 I N -0.126 120.271 120.570 -0.288 0.000 2.163 92 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 92 I C 2.210 178.345 176.117 0.030 0.000 1.085 92 I CA 1.373 62.619 61.300 -0.090 0.000 1.347 92 I CB -0.435 37.631 38.000 0.110 0.000 1.044 92 I HN 0.296 nan 8.210 nan 0.000 0.408 93 D N 0.352 120.805 120.400 0.088 0.000 2.117 93 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 93 D C 2.234 178.603 176.300 0.115 0.000 0.987 93 D CA 1.300 55.378 54.000 0.131 0.000 0.829 93 D CB -0.172 40.709 40.800 0.134 0.000 0.961 93 D HN 0.290 nan 8.370 nan 0.000 0.460 94 M N -0.328 119.314 119.600 0.071 0.000 2.080 94 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 94 M C 1.998 178.499 176.300 0.336 0.000 1.068 94 M CA 1.334 56.727 55.300 0.154 0.000 1.109 94 M CB -0.083 32.587 32.600 0.117 0.000 1.342 94 M HN 0.062 nan 8.290 nan 0.000 0.405 95 Y N 0.255 120.689 120.300 0.223 0.000 2.145 95 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 95 Y C 2.297 178.394 175.900 0.328 0.000 1.145 95 Y CA 1.259 59.592 58.100 0.387 0.000 1.148 95 Y CB -1.428 37.281 38.460 0.414 0.000 0.981 95 Y HN 0.397 nan 8.280 nan 0.000 0.507 96 I N -2.346 118.433 120.570 0.348 0.000 2.761 96 I HA -0.045 4.125 4.170 -0.000 0.000 0.261 96 I C 1.640 177.837 176.117 0.133 0.000 1.198 96 I CA 1.291 62.714 61.300 0.205 0.000 1.482 96 I CB -0.243 37.870 38.000 0.188 0.000 1.100 96 I HN -0.041 nan 8.210 nan 0.000 0.445 97 E N 1.990 122.285 120.200 0.158 0.000 2.216 97 E HA -0.014 4.335 4.350 -0.000 0.000 0.192 97 E C 2.285 178.972 176.600 0.145 0.000 0.988 97 E CA 1.140 57.608 56.400 0.112 0.000 0.834 97 E CB -0.194 29.567 29.700 0.102 0.000 0.772 97 E HN 0.674 nan 8.360 nan 0.000 0.479 98 G N 1.546 110.499 108.800 0.256 0.000 2.421 98 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 98 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 98 G C 1.753 176.753 174.900 0.167 0.000 1.171 98 G CA 0.545 45.846 45.100 0.334 0.000 0.775 98 G HN 0.186 nan 8.290 nan 0.000 0.543 99 I N 1.511 122.195 120.570 0.190 0.000 2.208 99 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 99 I C 3.293 179.355 176.117 -0.091 0.000 1.097 99 I CA 1.062 62.354 61.300 -0.014 0.000 1.363 99 I CB -0.200 37.760 38.000 -0.067 0.000 1.051 99 I HN 0.245 nan 8.210 nan 0.000 0.413 100 A N 0.428 123.213 122.820 -0.058 0.000 1.902 100 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 100 A C 1.956 179.490 177.584 -0.083 0.000 1.181 100 A CA 2.176 54.164 52.037 -0.081 0.000 0.623 100 A CB -0.632 18.331 19.000 -0.062 0.000 0.818 100 A HN 0.344 nan 8.150 nan 0.000 0.443 101 D N -0.513 119.846 120.400 -0.068 0.000 2.104 101 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 101 D C 1.833 178.033 176.300 -0.167 0.000 0.994 101 D CA 1.338 55.298 54.000 -0.067 0.000 0.830 101 D CB -0.420 40.399 40.800 0.032 0.000 0.959 101 D HN 0.336 nan 8.370 nan 0.000 0.452 102 L N 0.761 121.757 121.223 -0.379 0.000 2.027 102 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 102 L C 2.199 178.955 176.870 -0.190 0.000 1.074 102 L CA 2.065 56.654 54.840 -0.418 0.000 0.745 102 L CB -1.056 40.580 42.059 -0.706 0.000 0.898 102 L HN 0.073 nan 8.230 nan 0.000 0.433 103 G N -1.206 107.510 108.800 -0.139 0.000 2.442 103 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 103 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 103 G C 1.504 176.369 174.900 -0.058 0.000 1.141 103 G CA 0.948 46.013 45.100 -0.059 0.000 0.763 103 G HN 0.471 nan 8.290 nan 0.000 0.554 104 E N 0.099 120.256 120.200 -0.071 0.000 2.106 104 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 104 E C 2.579 179.148 176.600 -0.052 0.000 0.984 104 E CA 0.887 57.251 56.400 -0.059 0.000 0.806 104 E CB -0.273 29.393 29.700 -0.056 0.000 0.750 104 E HN 0.474 nan 8.360 nan 0.000 0.458 105 M N -0.401 119.167 119.600 -0.054 0.000 2.117 105 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 105 M C 2.110 178.389 176.300 -0.035 0.000 1.065 105 M CA 1.371 56.648 55.300 -0.039 0.000 1.114 105 M CB -0.244 32.335 32.600 -0.036 0.000 1.361 105 M HN 0.177 nan 8.290 nan 0.000 0.408 106 I N -0.143 120.403 120.570 -0.040 0.000 2.252 106 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 106 I C 2.375 178.466 176.117 -0.044 0.000 1.102 106 I CA 0.769 62.049 61.300 -0.033 0.000 1.385 106 I CB -0.381 37.609 38.000 -0.018 0.000 1.064 106 I HN 0.269 nan 8.210 nan 0.000 0.414 107 L N 0.755 121.947 121.223 -0.051 0.000 2.046 107 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 107 L C 2.038 178.893 176.870 -0.026 0.000 1.077 107 L CA 1.957 56.767 54.840 -0.050 0.000 0.747 107 L CB -0.314 41.717 42.059 -0.047 0.000 0.896 107 L HN 0.156 nan 8.230 nan 0.000 0.432 108 L N -1.276 119.929 121.223 -0.030 0.000 2.592 108 L HA 0.003 4.343 4.340 -0.000 0.000 0.227 108 L C 2.112 178.977 176.870 -0.008 0.000 1.127 108 L CA -0.242 54.582 54.840 -0.026 0.000 0.884 108 L CB -0.225 41.807 42.059 -0.045 0.000 1.065 108 L HN 0.303 nan 8.230 nan 0.000 0.457 109 L N 2.114 123.333 121.223 -0.006 0.000 1.997 109 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 109 L C -0.379 176.502 176.870 0.018 0.000 1.074 109 L CA 2.384 57.226 54.840 0.003 0.000 0.763 109 L CB -1.359 40.700 42.059 0.000 0.000 0.890 109 L HN 0.148 nan 8.230 nan 0.000 0.434 110 P HA -0.088 nan 4.420 nan 0.000 0.228 110 P C 1.230 178.569 177.300 0.065 0.000 1.151 110 P CA 1.515 64.643 63.100 0.046 0.000 0.770 110 P CB -0.320 31.415 31.700 0.058 0.000 0.786 111 V N -4.213 115.739 119.914 0.063 0.000 3.596 111 V HA 0.234 4.353 4.120 -0.000 0.000 0.289 111 V C 0.776 176.900 176.094 0.050 0.000 1.336 111 V CA -0.653 61.697 62.300 0.083 0.000 1.137 111 V CB -1.577 30.303 31.823 0.094 0.000 0.966 111 V HN -0.083 nan 8.190 nan 0.000 0.428 112 C N 2.398 121.718 119.300 0.033 0.000 2.601 112 C HA 0.475 4.935 4.460 -0.000 0.000 0.409 112 C C -1.652 173.355 174.990 0.029 0.000 1.293 112 C CA -0.616 58.416 59.018 0.023 0.000 2.101 112 C CB 0.577 28.325 27.740 0.014 0.000 2.639 112 C HN 0.472 nan 8.230 nan 0.000 0.592 113 P HA 0.078 nan 4.420 nan 0.000 0.266 113 P C -2.000 175.313 177.300 0.021 0.000 1.193 113 P CA -0.510 62.605 63.100 0.025 0.000 0.770 113 P CB 0.062 31.774 31.700 0.020 0.000 0.836 114 P HA -0.201 nan 4.420 nan 0.000 0.216 114 P C 1.350 178.659 177.300 0.014 0.000 1.153 114 P CA 1.358 64.469 63.100 0.018 0.000 0.858 114 P CB -0.031 31.679 31.700 0.016 0.000 0.789 115 E N -0.302 119.906 120.200 0.013 0.000 2.333 115 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 115 E C 1.126 177.732 176.600 0.010 0.000 1.007 115 E CA 1.054 57.461 56.400 0.011 0.000 0.845 115 E CB -0.116 29.590 29.700 0.010 0.000 0.766 115 E HN 0.463 nan 8.360 nan 0.000 0.507 116 E N -0.565 119.642 120.200 0.011 0.000 2.526 116 E HA 0.039 4.389 4.350 -0.000 0.000 0.208 116 E C 1.628 178.234 176.600 0.010 0.000 0.997 116 E CA -0.210 56.196 56.400 0.010 0.000 0.961 116 E CB 0.448 30.153 29.700 0.009 0.000 1.030 116 E HN -0.032 nan 8.360 nan 0.000 0.483 117 K N 1.544 121.951 120.400 0.012 0.000 2.097 117 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 117 K C 0.871 177.477 176.600 0.010 0.000 1.050 117 K CA 1.392 57.686 56.287 0.012 0.000 0.938 117 K CB 0.141 32.650 32.500 0.015 0.000 0.718 117 K HN 0.025 nan 8.250 nan 0.000 0.442 118 D N 0.602 121.008 120.400 0.010 0.000 2.117 118 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 118 D C 1.777 178.081 176.300 0.008 0.000 0.987 118 D CA 1.441 55.447 54.000 0.009 0.000 0.829 118 D CB -0.171 40.634 40.800 0.009 0.000 0.961 118 D HN 0.344 nan 8.370 nan 0.000 0.460 119 A N 0.818 123.642 122.820 0.007 0.000 1.969 119 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 119 A C 2.046 179.633 177.584 0.006 0.000 1.169 119 A CA 1.130 53.171 52.037 0.006 0.000 0.635 119 A CB -0.110 18.894 19.000 0.006 0.000 0.810 119 A HN -0.046 nan 8.150 nan 0.000 0.445 120 K N -0.498 119.905 120.400 0.006 0.000 2.103 120 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 120 K C 1.834 178.437 176.600 0.004 0.000 1.052 120 K CA 0.994 57.284 56.287 0.005 0.000 0.945 120 K CB -0.894 31.609 32.500 0.005 0.000 0.722 120 K HN 0.447 nan 8.250 nan 0.000 0.443 121 L N 1.060 122.286 121.223 0.005 0.000 2.046 121 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 121 L C 2.053 178.925 176.870 0.003 0.000 1.077 121 L CA 2.038 56.881 54.840 0.004 0.000 0.747 121 L CB -0.855 41.209 42.059 0.007 0.000 0.896 121 L HN 0.142 nan 8.230 nan 0.000 0.432 122 A N -0.720 122.103 122.820 0.004 0.000 1.933 122 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 122 A C 2.271 179.857 177.584 0.003 0.000 1.175 122 A CA 1.996 54.035 52.037 0.004 0.000 0.628 122 A CB -0.966 18.037 19.000 0.005 0.000 0.814 122 A HN 0.507 nan 8.150 nan 0.000 0.444 123 L N -0.342 120.883 121.223 0.005 0.000 2.109 123 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 123 L C 2.178 179.054 176.870 0.010 0.000 1.086 123 L CA 1.364 56.208 54.840 0.007 0.000 0.760 123 L CB -0.280 41.784 42.059 0.009 0.000 0.910 123 L HN 0.417 nan 8.230 nan 0.000 0.437 124 I N -0.455 120.118 120.570 0.005 0.000 2.208 124 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 124 I C 2.359 178.464 176.117 -0.020 0.000 1.097 124 I CA 1.507 62.806 61.300 -0.001 0.000 1.363 124 I CB -0.375 37.617 38.000 -0.013 0.000 1.051 124 I HN 0.238 nan 8.210 nan 0.000 0.413 125 K N 0.297 120.683 120.400 -0.023 0.000 2.097 125 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 125 K C 2.058 178.639 176.600 -0.032 0.000 1.050 125 K CA 0.974 57.238 56.287 -0.038 0.000 0.938 125 K CB -0.088 32.402 32.500 -0.016 0.000 0.718 125 K HN 0.278 nan 8.250 nan 0.000 0.442 126 E N 1.235 121.429 120.200 -0.011 0.000 2.058 126 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 126 E C 1.877 178.471 176.600 -0.011 0.000 0.997 126 E CA 1.297 57.694 56.400 -0.005 0.000 0.801 126 E CB -0.004 29.696 29.700 -0.001 0.000 0.746 126 E HN 0.290 nan 8.360 nan 0.000 0.450 127 K N 0.353 120.756 120.400 0.005 0.000 2.097 127 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 127 K C 2.356 178.983 176.600 0.045 0.000 1.050 127 K CA 0.687 56.994 56.287 0.033 0.000 0.938 127 K CB -0.153 32.437 32.500 0.151 0.000 0.718 127 K HN 0.103 nan 8.250 nan 0.000 0.442 128 I N 1.212 121.759 120.570 -0.039 0.000 2.127 128 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 128 I C 2.511 178.454 176.117 -0.291 0.000 1.075 128 I CA 1.381 62.504 61.300 -0.296 0.000 1.334 128 I CB -0.146 37.534 38.000 -0.533 0.000 1.040 128 I HN 0.080 nan 8.210 nan 0.000 0.405 129 K N 0.554 120.885 120.400 -0.115 0.000 2.155 129 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 129 K C 1.666 178.347 176.600 0.135 0.000 1.052 129 K CA 1.284 57.622 56.287 0.085 0.000 0.948 129 K CB 0.150 32.716 32.500 0.110 0.000 0.728 129 K HN 0.231 nan 8.250 nan 0.000 0.448 130 N N -0.582 118.136 118.700 0.031 0.000 2.368 130 N HA 0.028 4.768 4.740 -0.000 0.000 0.178 130 N C 1.296 176.773 175.510 -0.055 0.000 1.076 130 N CA 0.412 53.473 53.050 0.018 0.000 0.889 130 N CB 0.559 39.043 38.487 -0.004 0.000 1.040 130 N HN 0.182 nan 8.380 nan 0.000 0.463 131 R N -0.922 119.493 120.500 -0.141 0.000 2.196 131 R HA 0.153 4.493 4.340 -0.000 0.000 0.186 131 R C 1.305 177.380 176.300 -0.374 0.000 1.163 131 R CA 0.243 56.145 56.100 -0.330 0.000 1.146 131 R CB -0.138 29.839 30.300 -0.538 0.000 1.113 131 R HN -0.078 nan 8.270 nan 0.000 0.513 132 Y N -0.260 120.001 120.300 -0.065 0.000 2.231 132 Y HA 0.022 4.572 4.550 -0.000 0.000 0.294 132 Y C 2.024 177.988 175.900 0.107 0.000 1.120 132 Y CA 0.966 59.069 58.100 0.005 0.000 1.141 132 Y CB -0.242 38.281 38.460 0.106 0.000 1.022 132 Y HN 0.048 nan 8.280 nan 0.000 0.523 133 F N -0.043 119.828 119.950 -0.131 0.000 2.146 133 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 133 F C -0.529 174.982 175.800 -0.481 0.000 1.096 133 F CA 0.222 57.909 58.000 -0.521 0.000 1.275 133 F CB -2.339 35.868 39.000 -1.322 0.000 1.008 133 F HN 0.048 nan 8.300 nan 0.000 0.480 134 P HA -0.171 nan 4.420 nan 0.000 0.216 134 P C 1.633 178.908 177.300 -0.042 0.000 1.153 134 P CA 2.355 65.523 63.100 0.113 0.000 0.858 134 P CB -0.137 31.633 31.700 0.117 0.000 0.789 135 A N -1.576 121.131 122.820 -0.187 0.000 1.902 135 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 135 A C 1.881 179.187 177.584 -0.462 0.000 1.181 135 A CA 1.513 53.327 52.037 -0.371 0.000 0.623 135 A CB -1.704 16.951 19.000 -0.575 0.000 0.818 135 A HN 0.082 nan 8.150 nan 0.000 0.443 136 F N -0.395 119.485 119.950 -0.117 0.000 2.234 136 F HA 0.022 4.549 4.527 -0.000 0.000 0.296 136 F C 2.270 177.970 175.800 -0.167 0.000 1.089 136 F CA 1.298 59.183 58.000 -0.191 0.000 1.343 136 F CB -0.582 38.311 39.000 -0.179 0.000 1.040 136 F HN 0.280 nan 8.300 nan 0.000 0.498 137 E N 1.010 121.230 120.200 0.032 0.000 2.085 137 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 137 E C 2.195 178.791 176.600 -0.007 0.000 0.994 137 E CA 1.587 58.018 56.400 0.052 0.000 0.801 137 E CB -0.195 29.639 29.700 0.223 0.000 0.743 137 E HN 0.279 nan 8.360 nan 0.000 0.453 138 K N -0.388 119.988 120.400 -0.039 0.000 2.057 138 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 138 K C 1.974 178.495 176.600 -0.131 0.000 1.049 138 K CA 1.445 57.688 56.287 -0.073 0.000 0.931 138 K CB -0.097 32.354 32.500 -0.082 0.000 0.714 138 K HN 0.068 nan 8.250 nan 0.000 0.440 139 V N 1.801 121.610 119.914 -0.175 0.000 2.255 139 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 139 V C 2.344 178.196 176.094 -0.403 0.000 1.051 139 V CA 1.801 63.959 62.300 -0.237 0.000 1.018 139 V CB -0.378 31.287 31.823 -0.264 0.000 0.641 139 V HN 0.345 nan 8.190 nan 0.000 0.445 140 L N -0.489 120.586 121.223 -0.248 0.000 2.093 140 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 140 L C 2.549 179.298 176.870 -0.202 0.000 1.085 140 L CA 1.725 56.435 54.840 -0.217 0.000 0.755 140 L CB -0.523 41.509 42.059 -0.045 0.000 0.904 140 L HN 0.301 nan 8.230 nan 0.000 0.435 141 K N 0.040 120.358 120.400 -0.137 0.000 2.217 141 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 141 K C 2.341 178.885 176.600 -0.092 0.000 1.051 141 K CA 1.269 57.509 56.287 -0.077 0.000 0.952 141 K CB 0.071 32.546 32.500 -0.042 0.000 0.736 141 K HN 0.321 nan 8.250 nan 0.000 0.453 142 S N 0.237 115.836 115.700 -0.169 0.000 2.399 142 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 142 S C 1.594 176.183 174.600 -0.019 0.000 1.022 142 S CA 1.384 59.522 58.200 -0.102 0.000 0.983 142 S CB -0.460 62.675 63.200 -0.109 0.000 0.803 142 S HN 0.658 nan 8.310 nan 0.000 0.480 143 H N -1.868 117.226 119.070 0.040 0.000 3.241 143 H HA 0.535 5.091 4.556 -0.000 0.000 0.260 143 H C 1.455 176.803 175.328 0.033 0.000 1.084 143 H CA -0.396 55.678 56.048 0.042 0.000 1.203 143 H CB -0.586 29.212 29.762 0.061 0.000 1.524 143 H HN 0.426 nan 8.280 nan 0.000 0.521 144 G N 0.704 109.658 108.800 0.258 0.000 2.187 144 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 144 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 144 G C -0.091 174.901 174.900 0.153 0.000 1.000 144 G CA 0.567 45.763 45.100 0.159 0.000 0.718 144 G HN 0.613 nan 8.290 nan 0.000 0.519 145 Q N -0.607 119.327 119.800 0.223 0.000 2.214 145 Q HA 0.447 4.787 4.340 -0.000 0.000 0.251 145 Q C 0.336 176.355 176.000 0.032 0.000 0.936 145 Q CA -0.772 55.063 55.803 0.053 0.000 0.894 145 Q CB 0.986 29.632 28.738 -0.153 0.000 1.252 145 Q HN 0.091 nan 8.270 nan 0.000 0.448 146 D N 0.045 120.381 120.400 -0.107 0.000 2.348 146 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 146 D C -0.518 175.442 176.300 -0.567 0.000 0.970 146 D CA 1.203 54.987 54.000 -0.360 0.000 0.889 146 D CB 0.228 40.695 40.800 -0.556 0.000 0.912 146 D HN 0.322 nan 8.370 nan 0.000 0.524 147 Y N -0.973 119.348 120.300 0.035 0.000 2.536 147 Y HA 0.317 4.867 4.550 -0.000 0.000 0.347 147 Y C 1.207 177.170 175.900 0.105 0.000 1.000 147 Y CA -0.890 57.236 58.100 0.044 0.000 1.051 147 Y CB 1.322 39.788 38.460 0.009 0.000 1.259 147 Y HN -0.371 nan 8.280 nan 0.000 0.468 148 L N 0.702 122.118 121.223 0.321 0.000 2.083 148 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 148 L C -0.202 176.951 176.870 0.471 0.000 1.083 148 L CA 1.030 56.115 54.840 0.408 0.000 0.752 148 L CB -0.142 42.145 42.059 0.380 0.000 0.899 148 L HN 0.320 nan 8.230 nan 0.000 0.433 149 V N -1.067 119.016 119.914 0.282 0.000 2.638 149 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 149 V C 0.678 176.810 176.094 0.064 0.000 1.052 149 V CA -0.270 62.137 62.300 0.178 0.000 0.885 149 V CB 1.322 33.223 31.823 0.130 0.000 0.999 149 V HN 0.347 nan 8.190 nan 0.000 0.424 150 G N 4.146 112.957 108.800 0.018 0.000 2.168 150 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 150 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 150 G C 0.606 175.491 174.900 -0.026 0.000 0.997 150 G CA 0.769 45.862 45.100 -0.012 0.000 0.708 150 G HN 1.431 nan 8.290 nan 0.000 0.520 151 N N -1.317 117.368 118.700 -0.025 0.000 2.721 151 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 151 N C 0.204 175.744 175.510 0.051 0.000 1.072 151 N CA 2.504 55.581 53.050 0.044 0.000 0.710 151 N CB -0.995 37.495 38.487 0.005 0.000 0.993 151 N HN 1.470 nan 8.380 nan 0.000 0.547 152 K N -1.803 118.536 120.400 -0.101 0.000 2.575 152 K HA 0.470 4.790 4.320 -0.000 0.000 0.279 152 K C -0.815 175.350 176.600 -0.725 0.000 0.969 152 K CA -1.108 54.889 56.287 -0.484 0.000 0.868 152 K CB 0.617 32.964 32.500 -0.256 0.000 1.457 152 K HN -0.042 nan 8.250 nan 0.000 0.426 153 L N 2.424 123.004 121.223 -1.072 0.000 2.540 153 L HA 0.214 4.554 4.340 -0.000 0.000 0.276 153 L C -0.526 176.201 176.870 -0.238 0.000 1.212 153 L CA 1.336 55.804 54.840 -0.620 0.000 0.893 153 L CB 0.500 42.319 42.059 -0.400 0.000 1.138 153 L HN 0.874 nan 8.230 nan 0.000 0.491 154 S N 4.102 119.741 115.700 -0.103 0.000 2.697 154 S HA 0.536 5.006 4.470 -0.000 0.000 0.289 154 S C 0.796 175.330 174.600 -0.110 0.000 1.149 154 S CA -0.391 57.767 58.200 -0.070 0.000 0.850 154 S CB 1.267 64.459 63.200 -0.014 0.000 1.151 154 S HN 0.784 nan 8.310 nan 0.000 0.491 155 R N 0.193 120.587 120.500 -0.176 0.000 2.159 155 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 155 R C 1.957 177.985 176.300 -0.453 0.000 1.131 155 R CA 1.534 57.391 56.100 -0.405 0.000 0.982 155 R CB -1.189 28.848 30.300 -0.438 0.000 0.868 155 R HN 0.655 nan 8.270 nan 0.000 0.453 156 A N 2.135 124.862 122.820 -0.154 0.000 1.908 156 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 156 A C 1.676 179.228 177.584 -0.054 0.000 1.181 156 A CA 1.830 53.861 52.037 -0.008 0.000 0.627 156 A CB -0.479 18.627 19.000 0.177 0.000 0.818 156 A HN 0.430 nan 8.150 nan 0.000 0.445 157 D N 0.038 120.425 120.400 -0.023 0.000 2.117 157 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 157 D C 1.918 178.180 176.300 -0.063 0.000 0.987 157 D CA 1.196 55.196 54.000 -0.000 0.000 0.829 157 D CB -0.261 40.615 40.800 0.126 0.000 0.961 157 D HN 0.344 nan 8.370 nan 0.000 0.460 158 I N 1.308 121.807 120.570 -0.119 0.000 2.202 158 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 158 I C 2.321 178.323 176.117 -0.192 0.000 1.091 158 I CA 1.285 62.523 61.300 -0.105 0.000 1.368 158 I CB -1.382 36.546 38.000 -0.121 0.000 1.058 158 I HN 0.090 nan 8.210 nan 0.000 0.410 159 H N 0.241 119.211 119.070 -0.168 0.000 2.387 159 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 159 H C 2.123 177.259 175.328 -0.320 0.000 1.090 159 H CA 1.076 56.975 56.048 -0.248 0.000 1.332 159 H CB -0.573 29.087 29.762 -0.170 0.000 1.386 159 H HN 0.181 nan 8.280 nan 0.000 0.516 160 L N 0.482 121.589 121.223 -0.193 0.000 2.027 160 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 160 L C 2.348 179.038 176.870 -0.300 0.000 1.074 160 L CA 1.141 55.789 54.840 -0.319 0.000 0.745 160 L CB -0.716 41.083 42.059 -0.432 0.000 0.898 160 L HN -0.017 nan 8.230 nan 0.000 0.433 161 V N -0.056 119.711 119.914 -0.246 0.000 2.427 161 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 161 V C 2.579 178.472 176.094 -0.335 0.000 1.051 161 V CA 1.807 63.996 62.300 -0.185 0.000 1.048 161 V CB -0.679 31.144 31.823 -0.000 0.000 0.666 161 V HN 0.616 nan 8.190 nan 0.000 0.456 162 E N 0.127 119.846 120.200 -0.801 0.000 2.049 162 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 162 E C 2.207 178.219 176.600 -0.980 0.000 1.007 162 E CA 1.833 57.405 56.400 -1.379 0.000 0.809 162 E CB -0.182 28.507 29.700 -1.686 0.000 0.749 162 E HN 0.438 nan 8.360 nan 0.000 0.450 163 L N 1.080 121.944 121.223 -0.599 0.000 2.083 163 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 163 L C 2.193 178.947 176.870 -0.192 0.000 1.083 163 L CA 1.432 56.068 54.840 -0.341 0.000 0.752 163 L CB -0.387 41.568 42.059 -0.174 0.000 0.899 163 L HN 0.243 nan 8.230 nan 0.000 0.433 164 L N -2.088 119.021 121.223 -0.190 0.000 2.083 164 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 164 L C 2.431 179.223 176.870 -0.129 0.000 1.083 164 L CA 1.320 56.088 54.840 -0.119 0.000 0.752 164 L CB -0.809 41.109 42.059 -0.235 0.000 0.899 164 L HN 0.252 nan 8.230 nan 0.000 0.433 165 Y N -1.101 119.083 120.300 -0.193 0.000 2.181 165 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 165 Y C 2.557 178.489 175.900 0.052 0.000 1.146 165 Y CA 1.574 59.627 58.100 -0.077 0.000 1.164 165 Y CB -0.464 37.960 38.460 -0.059 0.000 0.982 165 Y HN 0.058 nan 8.280 nan 0.000 0.515 166 Y N -1.391 119.006 120.300 0.162 0.000 2.200 166 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 166 Y C 2.511 178.453 175.900 0.071 0.000 1.137 166 Y CA 0.382 58.541 58.100 0.097 0.000 1.163 166 Y CB -1.425 37.061 38.460 0.043 0.000 0.988 166 Y HN -0.095 nan 8.280 nan 0.000 0.518 167 V N 0.374 120.411 119.914 0.206 0.000 2.407 167 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 167 V C 2.361 178.533 176.094 0.131 0.000 1.055 167 V CA 2.092 64.479 62.300 0.145 0.000 1.049 167 V CB -0.585 31.353 31.823 0.191 0.000 0.662 167 V HN 0.418 nan 8.190 nan 0.000 0.455 168 E N 0.289 120.560 120.200 0.118 0.000 2.110 168 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 168 E C 2.144 178.806 176.600 0.105 0.000 0.988 168 E CA 1.658 58.110 56.400 0.086 0.000 0.804 168 E CB -0.067 29.644 29.700 0.019 0.000 0.745 168 E HN 0.725 nan 8.360 nan 0.000 0.458 169 E N 0.549 120.836 120.200 0.145 0.000 2.106 169 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 169 E C 2.242 178.899 176.600 0.095 0.000 0.984 169 E CA 0.788 57.267 56.400 0.133 0.000 0.806 169 E CB -0.062 29.741 29.700 0.172 0.000 0.750 169 E HN 0.319 nan 8.360 nan 0.000 0.458 170 L N 0.468 121.746 121.223 0.092 0.000 2.005 170 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 170 L C 0.274 177.175 176.870 0.052 0.000 1.072 170 L CA 1.099 55.975 54.840 0.061 0.000 0.744 170 L CB 0.572 42.660 42.059 0.050 0.000 0.895 170 L HN 0.030 nan 8.230 nan 0.000 0.433 171 D N -1.881 118.554 120.400 0.059 0.000 2.484 171 D HA 0.043 4.683 4.640 -0.000 0.000 0.206 171 D C 0.393 176.735 176.300 0.071 0.000 1.322 171 D CA 0.403 54.436 54.000 0.054 0.000 0.913 171 D CB 1.313 42.138 40.800 0.042 0.000 1.559 171 D HN 0.151 nan 8.370 nan 0.000 0.565 172 S N 1.359 117.099 115.700 0.066 0.000 2.555 172 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 172 S C 1.616 176.263 174.600 0.079 0.000 0.978 172 S CA 1.059 59.300 58.200 0.068 0.000 0.934 172 S CB -0.152 63.079 63.200 0.052 0.000 0.766 172 S HN 0.361 nan 8.310 nan 0.000 0.533 173 S N 1.262 117.009 115.700 0.078 0.000 2.496 173 S HA 0.219 4.689 4.470 -0.000 0.000 0.224 173 S C 1.638 176.319 174.600 0.136 0.000 0.996 173 S CA -0.011 58.240 58.200 0.086 0.000 0.927 173 S CB -0.691 62.546 63.200 0.061 0.000 0.774 173 S HN 0.514 nan 8.310 nan 0.000 0.524 174 L N 0.614 121.935 121.223 0.162 0.000 2.141 174 L HA 0.190 4.530 4.340 -0.000 0.000 0.209 174 L C 2.395 179.548 176.870 0.472 0.000 1.094 174 L CA 1.060 56.035 54.840 0.226 0.000 0.763 174 L CB -0.331 41.786 42.059 0.097 0.000 0.908 174 L HN 0.359 nan 8.230 nan 0.000 0.437 175 I N -0.465 120.386 120.570 0.468 0.000 3.428 175 I HA -0.176 3.994 4.170 -0.000 0.000 0.286 175 I C 2.404 178.739 176.117 0.363 0.000 1.287 175 I CA 0.538 62.138 61.300 0.501 0.000 1.396 175 I CB 0.116 38.239 38.000 0.206 0.000 1.062 175 I HN 0.309 nan 8.210 nan 0.000 0.471 176 S N 0.080 115.914 115.700 0.222 0.000 2.399 176 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 176 S C 1.811 176.402 174.600 -0.014 0.000 1.022 176 S CA 1.275 59.524 58.200 0.081 0.000 0.983 176 S CB -0.715 62.518 63.200 0.054 0.000 0.803 176 S HN 0.583 nan 8.310 nan 0.000 0.480 177 S N -0.018 115.591 115.700 -0.150 0.000 2.660 177 S HA 0.369 4.839 4.470 -0.000 0.000 0.227 177 S C -0.299 173.893 174.600 -0.682 0.000 0.948 177 S CA -0.805 57.135 58.200 -0.433 0.000 0.948 177 S CB -0.780 62.082 63.200 -0.562 0.000 0.779 177 S HN 0.405 nan 8.310 nan 0.000 0.487 178 F N 2.124 122.081 119.950 0.012 0.000 2.449 178 F HA 0.435 4.962 4.527 -0.000 0.000 0.344 178 F C -1.899 173.863 175.800 -0.064 0.000 1.180 178 F CA -2.412 55.571 58.000 -0.028 0.000 1.209 178 F CB 1.473 40.438 39.000 -0.057 0.000 1.440 178 F HN 0.019 nan 8.300 nan 0.000 0.526 179 P HA -0.123 nan 4.420 nan 0.000 0.219 179 P C 1.594 178.896 177.300 0.002 0.000 1.150 179 P CA 1.316 64.420 63.100 0.007 0.000 0.814 179 P CB 0.532 32.223 31.700 -0.015 0.000 0.787 180 L N -1.262 119.970 121.223 0.014 0.000 2.156 180 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 180 L C 2.775 179.621 176.870 -0.041 0.000 1.095 180 L CA 0.855 55.689 54.840 -0.010 0.000 0.770 180 L CB -0.924 41.133 42.059 -0.002 0.000 0.914 180 L HN -0.110 nan 8.230 nan 0.000 0.439 181 L N -0.052 121.139 121.223 -0.054 0.000 2.046 181 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 181 L C 2.629 179.412 176.870 -0.146 0.000 1.077 181 L CA 1.443 56.187 54.840 -0.160 0.000 0.747 181 L CB -0.412 41.449 42.059 -0.330 0.000 0.896 181 L HN 0.230 nan 8.230 nan 0.000 0.432 182 K N 0.017 120.363 120.400 -0.090 0.000 2.063 182 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 182 K C 2.199 178.757 176.600 -0.070 0.000 1.048 182 K CA 1.477 57.716 56.287 -0.079 0.000 0.928 182 K CB -0.294 32.183 32.500 -0.038 0.000 0.713 182 K HN 0.296 nan 8.250 nan 0.000 0.442 183 A N 1.180 123.967 122.820 -0.056 0.000 1.930 183 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 183 A C 2.106 179.652 177.584 -0.063 0.000 1.175 183 A CA 1.053 53.059 52.037 -0.050 0.000 0.627 183 A CB -0.455 18.519 19.000 -0.042 0.000 0.815 183 A HN 0.250 nan 8.150 nan 0.000 0.443 184 L N 0.017 121.194 121.223 -0.077 0.000 2.046 184 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 184 L C 2.301 179.136 176.870 -0.058 0.000 1.077 184 L CA 2.620 57.410 54.840 -0.083 0.000 0.747 184 L CB -0.470 41.535 42.059 -0.091 0.000 0.896 184 L HN 0.438 nan 8.230 nan 0.000 0.432 185 K N -1.318 119.036 120.400 -0.077 0.000 2.063 185 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 185 K C 1.855 178.462 176.600 0.011 0.000 1.048 185 K CA 2.057 58.312 56.287 -0.054 0.000 0.928 185 K CB -0.234 32.171 32.500 -0.158 0.000 0.713 185 K HN 0.428 nan 8.250 nan 0.000 0.442 186 T N 0.718 115.265 114.554 -0.012 0.000 2.737 186 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 186 T C 1.860 176.578 174.700 0.029 0.000 1.038 186 T CA 1.229 63.338 62.100 0.016 0.000 1.144 186 T CB -0.143 68.722 68.868 -0.004 0.000 0.866 186 T HN 0.312 nan 8.240 nan 0.000 0.434 187 R N 0.363 120.862 120.500 -0.002 0.000 2.073 187 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 187 R C 2.403 178.725 176.300 0.037 0.000 1.134 187 R CA 1.074 57.169 56.100 -0.008 0.000 0.952 187 R CB -0.389 29.864 30.300 -0.078 0.000 0.850 187 R HN 0.304 nan 8.270 nan 0.000 0.433 188 I N 0.771 121.375 120.570 0.057 0.000 2.315 188 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 188 I C 2.027 178.237 176.117 0.155 0.000 1.117 188 I CA 1.359 62.732 61.300 0.122 0.000 1.404 188 I CB -1.041 37.039 38.000 0.133 0.000 1.071 188 I HN 0.053 nan 8.210 nan 0.000 0.419 189 S N 1.282 117.088 115.700 0.176 0.000 2.442 189 S HA -0.102 4.368 4.470 -0.000 0.000 0.236 189 S C 1.542 176.212 174.600 0.117 0.000 1.007 189 S CA 0.872 59.190 58.200 0.197 0.000 0.965 189 S CB -0.225 63.131 63.200 0.260 0.000 0.773 189 S HN 0.464 nan 8.310 nan 0.000 0.504 190 N N 0.883 119.636 118.700 0.089 0.000 2.353 190 N HA 0.211 4.951 4.740 -0.000 0.000 0.185 190 N C -0.012 175.531 175.510 0.055 0.000 1.098 190 N CA 0.050 53.136 53.050 0.060 0.000 0.872 190 N CB -0.143 38.371 38.487 0.046 0.000 0.970 190 N HN 0.380 nan 8.380 nan 0.000 0.467 191 L N 1.732 122.997 121.223 0.071 0.000 2.525 191 L HA 0.023 4.363 4.340 -0.000 0.000 0.278 191 L C -0.952 175.941 176.870 0.038 0.000 1.218 191 L CA -1.021 53.857 54.840 0.063 0.000 0.878 191 L CB 0.375 42.483 42.059 0.081 0.000 1.127 191 L HN -0.112 nan 8.230 nan 0.000 0.492 192 P HA -0.193 nan 4.420 nan 0.000 0.216 192 P C 1.527 178.827 177.300 -0.001 0.000 1.153 192 P CA 1.688 64.794 63.100 0.009 0.000 0.858 192 P CB 0.039 31.741 31.700 0.003 0.000 0.789 193 T N -3.635 110.914 114.554 -0.008 0.000 2.857 193 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 193 T C 1.806 176.492 174.700 -0.023 0.000 1.048 193 T CA 1.086 63.169 62.100 -0.028 0.000 1.139 193 T CB -1.398 67.437 68.868 -0.055 0.000 0.874 193 T HN -0.110 nan 8.240 nan 0.000 0.455 194 V N 1.783 121.693 119.914 -0.006 0.000 2.453 194 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 194 V C 2.777 178.874 176.094 0.006 0.000 1.048 194 V CA 1.648 63.947 62.300 -0.002 0.000 1.049 194 V CB -0.686 31.177 31.823 0.067 0.000 0.672 194 V HN 0.499 nan 8.190 nan 0.000 0.457 195 K N 0.796 121.206 120.400 0.017 0.000 2.063 195 K HA -0.287 4.033 4.320 -0.000 0.000 0.208 195 K C 2.286 178.874 176.600 -0.019 0.000 1.048 195 K CA 2.116 58.407 56.287 0.006 0.000 0.928 195 K CB -0.184 32.325 32.500 0.015 0.000 0.713 195 K HN 0.412 nan 8.250 nan 0.000 0.442 196 K N -0.284 120.109 120.400 -0.011 0.000 2.057 196 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 196 K C 2.014 178.598 176.600 -0.028 0.000 1.049 196 K CA 1.451 57.725 56.287 -0.022 0.000 0.931 196 K CB -0.270 32.220 32.500 -0.016 0.000 0.714 196 K HN 0.152 nan 8.250 nan 0.000 0.440 197 F N 1.472 121.300 119.950 -0.203 0.000 2.269 197 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 197 F C 1.497 177.100 175.800 -0.329 0.000 1.082 197 F CA 1.096 58.921 58.000 -0.291 0.000 1.360 197 F CB 0.082 38.835 39.000 -0.411 0.000 1.041 197 F HN -0.012 nan 8.300 nan 0.000 0.512 198 L N -0.577 120.483 121.223 -0.271 0.000 2.418 198 L HA -0.009 4.331 4.340 -0.000 0.000 0.218 198 L C 1.088 177.823 176.870 -0.225 0.000 1.125 198 L CA 0.190 54.837 54.840 -0.322 0.000 0.835 198 L CB -0.466 41.477 42.059 -0.194 0.000 0.953 198 L HN 0.049 nan 8.230 nan 0.000 0.454 199 Q N 0.183 119.884 119.800 -0.165 0.000 2.443 199 Q HA 0.175 4.515 4.340 -0.000 0.000 0.232 199 Q C -2.066 173.846 176.000 -0.146 0.000 1.026 199 Q CA -1.898 53.834 55.803 -0.119 0.000 0.924 199 Q CB 0.175 28.864 28.738 -0.080 0.000 1.256 199 Q HN -0.063 nan 8.270 nan 0.000 0.519 200 P HA -0.027 nan 4.420 nan 0.000 0.268 200 P C 0.190 177.428 177.300 -0.103 0.000 1.208 200 P CA 0.848 63.887 63.100 -0.101 0.000 0.777 200 P CB 0.361 32.021 31.700 -0.066 0.000 0.875 201 G N 0.541 109.280 108.800 -0.101 0.000 2.179 201 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 201 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 201 G C 0.420 175.259 174.900 -0.100 0.000 0.977 201 G CA 0.360 45.410 45.100 -0.084 0.000 0.641 201 G HN 0.850 nan 8.290 nan 0.000 0.533 202 S N -0.196 115.411 115.700 -0.155 0.000 2.655 202 S HA 0.665 5.135 4.470 -0.000 0.000 0.265 202 S C -0.864 173.648 174.600 -0.147 0.000 1.240 202 S CA -0.422 57.676 58.200 -0.171 0.000 0.986 202 S CB 1.757 64.783 63.200 -0.290 0.000 0.985 202 S HN -0.038 nan 8.310 nan 0.000 0.562 203 P HA 0.110 nan 4.420 nan 0.000 0.239 203 P C 0.262 177.600 177.300 0.062 0.000 1.184 203 P CA 0.184 63.354 63.100 0.117 0.000 0.760 203 P CB -0.008 31.898 31.700 0.344 0.000 0.884 204 R N 1.461 121.715 120.500 -0.409 0.000 2.585 204 R HA 0.043 4.383 4.340 -0.000 0.000 0.275 204 R C 0.131 176.334 176.300 -0.162 0.000 1.018 204 R CA 0.440 56.227 56.100 -0.521 0.000 1.072 204 R CB 0.293 29.876 30.300 -1.196 0.000 0.953 204 R HN -0.102 nan 8.270 nan 0.000 0.419 205 K N 5.106 125.507 120.400 0.001 0.000 2.156 205 K HA 0.436 4.756 4.320 -0.000 0.000 0.250 205 K C -2.258 174.353 176.600 0.019 0.000 0.955 205 K CA -1.961 54.333 56.287 0.012 0.000 0.855 205 K CB 1.552 34.080 32.500 0.046 0.000 1.101 205 K HN 0.535 nan 8.250 nan 0.000 0.434 206 P HA 0.284 nan 4.420 nan 0.000 0.276 206 P C -2.588 174.719 177.300 0.011 0.000 1.261 206 P CA -1.612 61.492 63.100 0.007 0.000 0.800 206 P CB -0.534 31.157 31.700 -0.015 0.000 1.066 207 P HA 0.104 nan 4.420 nan 0.000 0.267 207 P C 0.112 177.409 177.300 -0.005 0.000 1.200 207 P CA 0.342 63.442 63.100 0.001 0.000 0.772 207 P CB 0.156 31.869 31.700 0.022 0.000 0.855 208 M N 3.553 123.148 119.600 -0.008 0.000 2.184 208 M HA 0.114 4.594 4.480 -0.000 0.000 0.351 208 M C -0.128 176.191 176.300 0.032 0.000 1.395 208 M CA -0.151 55.161 55.300 0.019 0.000 1.117 208 M CB 0.131 32.764 32.600 0.054 0.000 1.708 208 M HN 0.318 nan 8.290 nan 0.000 0.468 209 D N 3.546 123.965 120.400 0.032 0.000 2.478 209 D HA 0.170 4.810 4.640 -0.000 0.000 0.263 209 D C 0.415 176.741 176.300 0.044 0.000 1.153 209 D CA -0.421 53.598 54.000 0.031 0.000 1.038 209 D CB 0.468 41.279 40.800 0.019 0.000 1.120 209 D HN 0.544 nan 8.370 nan 0.000 0.564 210 E N -0.283 119.938 120.200 0.035 0.000 2.118 210 E HA -0.182 4.167 4.350 -0.000 0.000 0.195 210 E C 1.559 178.178 176.600 0.033 0.000 0.992 210 E CA 1.117 57.538 56.400 0.035 0.000 0.804 210 E CB -0.009 29.705 29.700 0.023 0.000 0.741 210 E HN 0.465 nan 8.360 nan 0.000 0.458 211 K N 0.160 120.576 120.400 0.026 0.000 2.155 211 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 211 K C 2.314 178.939 176.600 0.041 0.000 1.052 211 K CA 0.926 57.225 56.287 0.020 0.000 0.948 211 K CB -0.107 32.398 32.500 0.009 0.000 0.728 211 K HN -0.088 nan 8.250 nan 0.000 0.448 212 S N 1.027 116.766 115.700 0.066 0.000 2.387 212 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 212 S C 1.884 176.610 174.600 0.211 0.000 1.026 212 S CA 0.589 58.871 58.200 0.136 0.000 0.972 212 S CB -0.113 63.150 63.200 0.105 0.000 0.814 212 S HN 0.215 nan 8.310 nan 0.000 0.477 213 L N 2.250 123.567 121.223 0.157 0.000 2.046 213 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 213 L C 2.267 179.160 176.870 0.039 0.000 1.077 213 L CA 2.280 57.213 54.840 0.155 0.000 0.747 213 L CB -1.040 41.098 42.059 0.131 0.000 0.896 213 L HN 0.248 nan 8.230 nan 0.000 0.432 214 E N 0.099 120.300 120.200 0.001 0.000 2.118 214 E HA -0.291 4.058 4.350 -0.000 0.000 0.195 214 E C 2.145 178.679 176.600 -0.110 0.000 0.992 214 E CA 1.621 57.978 56.400 -0.072 0.000 0.804 214 E CB -0.193 29.479 29.700 -0.047 0.000 0.741 214 E HN 0.713 nan 8.360 nan 0.000 0.458 215 E N -0.596 119.576 120.200 -0.046 0.000 2.106 215 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 215 E C 1.912 178.376 176.600 -0.227 0.000 0.984 215 E CA 1.060 57.409 56.400 -0.086 0.000 0.806 215 E CB -0.240 29.477 29.700 0.029 0.000 0.750 215 E HN 0.274 nan 8.360 nan 0.000 0.458 216 A N 1.437 124.142 122.820 -0.192 0.000 1.902 216 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 216 A C 2.204 179.562 177.584 -0.376 0.000 1.181 216 A CA 1.514 53.353 52.037 -0.330 0.000 0.623 216 A CB -0.512 18.512 19.000 0.040 0.000 0.818 216 A HN 0.209 nan 8.150 nan 0.000 0.443 217 R N -0.234 119.878 120.500 -0.648 0.000 2.091 217 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 217 R C 2.187 178.180 176.300 -0.511 0.000 1.136 217 R CA 1.864 57.370 56.100 -0.989 0.000 0.959 217 R CB -0.308 29.575 30.300 -0.695 0.000 0.856 217 R HN 0.549 nan 8.270 nan 0.000 0.437 218 K N 0.248 120.437 120.400 -0.350 0.000 2.062 218 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 218 K C 2.094 178.522 176.600 -0.287 0.000 1.051 218 K CA 1.122 57.257 56.287 -0.254 0.000 0.941 218 K CB -0.064 32.319 32.500 -0.195 0.000 0.719 218 K HN 0.139 nan 8.250 nan 0.000 0.440 219 I N -0.150 120.156 120.570 -0.440 0.000 2.252 219 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 219 I C 1.365 177.128 176.117 -0.590 0.000 1.102 219 I CA 1.264 62.186 61.300 -0.628 0.000 1.385 219 I CB -0.009 37.346 38.000 -1.074 0.000 1.064 219 I HN 0.037 nan 8.210 nan 0.000 0.414 220 F N 0.466 120.347 119.950 -0.115 0.000 2.727 220 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 220 F C 0.645 176.510 175.800 0.109 0.000 1.097 220 F CA -0.379 57.647 58.000 0.043 0.000 1.330 220 F CB -0.208 38.911 39.000 0.199 0.000 1.084 220 F HN -0.118 nan 8.300 nan 0.000 0.578 221 R N 0.563 121.117 120.500 0.089 0.000 3.152 221 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 221 R C -0.861 175.536 176.300 0.161 0.000 0.930 221 R CA 0.622 56.749 56.100 0.045 0.000 0.642 221 R CB -2.631 27.697 30.300 0.046 0.000 1.205 221 R HN 0.473 nan 8.270 nan 0.000 0.452 222 F N 0.000 119.970 119.950 0.034 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 222 F CA 0.000 58.017 58.000 0.028 0.000 1.383 222 F CB 0.000 39.022 39.000 0.037 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574