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 1gsd_1_B 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 SPRKPPMD 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 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 E N 1.774 121.997 120.200 0.038 0.000 2.283 3 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 3 E C -0.489 176.145 176.600 0.057 0.000 1.027 3 E CA -0.136 56.288 56.400 0.041 0.000 0.843 3 E CB 1.263 30.985 29.700 0.037 0.000 1.062 3 E HN 0.514 nan 8.360 nan 0.000 0.401 4 K N 4.245 124.677 120.400 0.052 0.000 2.201 4 K HA 0.302 4.621 4.320 -0.000 0.000 0.278 4 K C -2.181 174.470 176.600 0.084 0.000 1.027 4 K CA -1.778 54.550 56.287 0.069 0.000 0.909 4 K CB 1.040 33.569 32.500 0.048 0.000 1.062 4 K HN 0.244 nan 8.250 nan 0.000 0.465 5 P HA -0.018 nan 4.420 nan 0.000 0.266 5 P C -1.118 176.241 177.300 0.098 0.000 1.195 5 P CA 0.191 63.353 63.100 0.104 0.000 0.768 5 P CB 0.553 32.321 31.700 0.114 0.000 0.838 6 K N 3.186 123.622 120.400 0.060 0.000 2.274 6 K HA 0.492 4.812 4.320 -0.000 0.000 0.262 6 K C -0.277 176.309 176.600 -0.024 0.000 0.961 6 K CA -0.752 55.534 56.287 -0.003 0.000 0.833 6 K CB 1.489 33.974 32.500 -0.025 0.000 1.102 6 K HN 0.413 nan 8.250 nan 0.000 0.436 7 L N 4.110 125.270 121.223 -0.104 0.000 2.272 7 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 7 L C 0.047 176.809 176.870 -0.180 0.000 1.032 7 L CA -0.747 54.038 54.840 -0.091 0.000 0.810 7 L CB 0.527 42.506 42.059 -0.133 0.000 1.205 7 L HN 0.494 nan 8.230 nan 0.000 0.422 8 H N 3.898 122.954 119.070 -0.024 0.000 2.519 8 H HA 0.482 5.038 4.556 -0.000 0.000 0.316 8 H C -1.256 174.115 175.328 0.070 0.000 1.065 8 H CA -0.227 55.823 56.048 0.002 0.000 1.264 8 H CB 1.911 31.685 29.762 0.020 0.000 1.413 8 H HN 0.510 nan 8.280 nan 0.000 0.465 9 Y N 1.879 122.134 120.300 -0.075 0.000 2.891 9 Y HA 0.121 4.670 4.550 -0.000 0.000 0.361 9 Y C -1.517 174.355 175.900 -0.047 0.000 1.255 9 Y CA -1.340 56.624 58.100 -0.226 0.000 1.103 9 Y CB 0.579 38.975 38.460 -0.107 0.000 1.454 9 Y HN 0.317 nan 8.280 nan 0.000 0.449 10 F N 1.594 121.353 119.950 -0.319 0.000 2.440 10 F HA 0.219 4.746 4.527 -0.000 0.000 0.323 10 F C 1.191 177.121 175.800 0.216 0.000 1.192 10 F CA -0.497 57.439 58.000 -0.107 0.000 1.252 10 F CB 0.228 39.014 39.000 -0.357 0.000 1.214 10 F HN 0.397 nan 8.300 nan 0.000 0.578 11 N N 1.411 120.208 118.700 0.163 0.000 3.050 11 N HA 0.393 5.133 4.740 -0.000 0.000 0.289 11 N C -1.097 174.426 175.510 0.023 0.000 1.209 11 N CA 0.225 53.094 53.050 -0.302 0.000 1.154 11 N CB -0.477 37.490 38.487 -0.867 0.000 1.444 11 N HN 0.711 nan 8.380 nan 0.000 0.529 12 A N 1.767 124.757 122.820 0.282 0.000 2.599 12 A HA 0.434 4.754 4.320 -0.000 0.000 0.290 12 A C 0.755 178.568 177.584 0.382 0.000 1.101 12 A CA -0.677 51.519 52.037 0.266 0.000 0.674 12 A CB 1.098 20.239 19.000 0.234 0.000 1.277 12 A HN 0.407 nan 8.150 nan 0.000 0.419 13 R N 0.054 120.720 120.500 0.277 0.000 2.107 13 R HA 0.273 4.613 4.340 -0.000 0.000 0.223 13 R C 1.647 178.120 176.300 0.287 0.000 1.138 13 R CA 2.990 59.239 56.100 0.248 0.000 0.900 13 R CB -0.888 29.492 30.300 0.133 0.000 0.814 13 R HN 2.195 nan 8.270 nan 0.000 0.437 14 G N -0.330 108.633 108.800 0.272 0.000 2.594 14 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.297 14 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.297 14 G C 0.278 175.254 174.900 0.126 0.000 1.273 14 G CA 0.767 46.066 45.100 0.332 0.000 0.974 14 G HN 0.512 nan 8.290 nan 0.000 0.552 15 R N -0.619 119.902 120.500 0.035 0.000 2.310 15 R HA 0.272 4.612 4.340 -0.000 0.000 0.202 15 R C 2.138 178.233 176.300 -0.342 0.000 0.933 15 R CA 0.803 56.822 56.100 -0.134 0.000 1.054 15 R CB 0.011 30.280 30.300 -0.053 0.000 0.985 15 R HN 0.388 nan 8.270 nan 0.000 0.489 16 M N -0.075 119.199 119.600 -0.544 0.000 2.414 16 M HA 0.092 4.572 4.480 -0.000 0.000 0.251 16 M C 1.558 177.791 176.300 -0.111 0.000 1.116 16 M CA 1.011 56.045 55.300 -0.444 0.000 1.056 16 M CB 0.536 32.724 32.600 -0.687 0.000 1.388 16 M HN -0.174 nan 8.290 nan 0.000 0.487 17 E N 0.026 120.247 120.200 0.034 0.000 2.051 17 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 17 E C 1.843 178.611 176.600 0.280 0.000 0.991 17 E CA 2.114 58.660 56.400 0.243 0.000 0.799 17 E CB -0.174 29.732 29.700 0.342 0.000 0.748 17 E HN 0.617 nan 8.360 nan 0.000 0.449 18 S N -1.286 114.497 115.700 0.139 0.000 2.419 18 S HA -0.162 4.307 4.470 -0.000 0.000 0.233 18 S C 2.078 176.744 174.600 0.110 0.000 1.016 18 S CA 1.536 59.800 58.200 0.106 0.000 0.974 18 S CB -0.739 62.451 63.200 -0.017 0.000 0.786 18 S HN 0.231 nan 8.310 nan 0.000 0.492 19 T N 2.101 116.662 114.554 0.012 0.000 2.812 19 T HA 0.050 4.400 4.350 -0.000 0.000 0.264 19 T C 1.984 176.588 174.700 -0.160 0.000 1.042 19 T CA 1.077 63.134 62.100 -0.071 0.000 1.140 19 T CB -0.208 68.574 68.868 -0.142 0.000 0.870 19 T HN 0.442 nan 8.240 nan 0.000 0.445 20 R N -0.260 120.167 120.500 -0.121 0.000 2.083 20 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 20 R C 2.270 178.425 176.300 -0.241 0.000 1.137 20 R CA 1.600 57.597 56.100 -0.171 0.000 0.951 20 R CB -0.329 30.102 30.300 0.218 0.000 0.851 20 R HN 0.417 nan 8.270 nan 0.000 0.434 21 W N 0.515 121.616 121.300 -0.331 0.000 2.388 21 W HA -0.125 4.535 4.660 0.000 0.000 0.294 21 W C 2.007 178.270 176.519 -0.428 0.000 1.212 21 W CA 0.589 57.601 57.345 -0.555 0.000 1.271 21 W CB -0.457 28.886 29.460 -0.196 0.000 1.126 21 W HN 0.078 nan 8.180 nan 0.000 0.535 22 L N -0.228 120.984 121.223 -0.019 0.000 2.027 22 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 22 L C 2.151 178.929 176.870 -0.154 0.000 1.074 22 L CA 1.812 56.603 54.840 -0.083 0.000 0.745 22 L CB -1.041 41.001 42.059 -0.028 0.000 0.898 22 L HN -0.045 nan 8.230 nan 0.000 0.433 23 L N -1.033 120.078 121.223 -0.186 0.000 2.017 23 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 23 L C 2.639 179.422 176.870 -0.145 0.000 1.073 23 L CA 1.202 55.933 54.840 -0.182 0.000 0.745 23 L CB -0.858 41.089 42.059 -0.187 0.000 0.894 23 L HN 0.348 nan 8.230 nan 0.000 0.432 24 A N 0.017 122.731 122.820 -0.177 0.000 1.877 24 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 24 A C 2.475 179.911 177.584 -0.246 0.000 1.186 24 A CA 1.803 53.693 52.037 -0.246 0.000 0.620 24 A CB -0.741 17.830 19.000 -0.716 0.000 0.822 24 A HN 0.414 nan 8.150 nan 0.000 0.443 25 A N -0.545 122.116 122.820 -0.265 0.000 2.015 25 A HA 0.265 4.585 4.320 -0.000 0.000 0.219 25 A C 2.267 179.770 177.584 -0.135 0.000 1.163 25 A CA 1.691 53.635 52.037 -0.155 0.000 0.646 25 A CB -0.667 18.277 19.000 -0.094 0.000 0.806 25 A HN 1.052 nan 8.150 nan 0.000 0.448 26 A N -1.772 120.939 122.820 -0.183 0.000 2.208 26 A HA 0.404 4.723 4.320 -0.000 0.000 0.209 26 A C 1.788 179.233 177.584 -0.232 0.000 1.161 26 A CA 1.202 53.106 52.037 -0.221 0.000 0.782 26 A CB -0.812 17.956 19.000 -0.387 0.000 0.816 26 A HN 1.839 nan 8.150 nan 0.000 0.477 27 G N -1.360 107.329 108.800 -0.186 0.000 2.137 27 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.237 27 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.237 27 G C 0.062 174.868 174.900 -0.158 0.000 1.002 27 G CA 0.156 45.171 45.100 -0.141 0.000 0.702 27 G HN 0.797 nan 8.290 nan 0.000 0.515 28 V N 0.362 120.152 119.914 -0.206 0.000 2.509 28 V HA 0.510 4.630 4.120 -0.000 0.000 0.284 28 V C 0.642 176.734 176.094 -0.003 0.000 1.047 28 V CA -0.549 61.654 62.300 -0.162 0.000 0.952 28 V CB 1.837 33.462 31.823 -0.330 0.000 0.988 28 V HN 0.421 nan 8.190 nan 0.000 0.469 29 E N 3.762 123.952 120.200 -0.016 0.000 2.227 29 E HA 0.568 4.918 4.350 -0.000 0.000 0.282 29 E C -1.253 175.365 176.600 0.031 0.000 1.015 29 E CA -0.480 55.874 56.400 -0.076 0.000 0.823 29 E CB 0.989 30.632 29.700 -0.095 0.000 1.081 29 E HN 0.561 nan 8.360 nan 0.000 0.396 30 F N 0.634 120.559 119.950 -0.042 0.000 2.620 30 F HA 0.583 5.110 4.527 0.000 0.000 0.320 30 F C -0.622 175.147 175.800 -0.050 0.000 1.069 30 F CA -1.152 56.823 58.000 -0.041 0.000 0.953 30 F CB 0.997 39.973 39.000 -0.041 0.000 1.322 30 F HN 0.231 nan 8.300 nan 0.000 0.479 31 E N 0.437 120.728 120.200 0.151 0.000 2.202 31 E HA 0.404 4.754 4.350 -0.000 0.000 0.272 31 E C -1.353 175.258 176.600 0.019 0.000 0.951 31 E CA -1.004 55.406 56.400 0.017 0.000 0.813 31 E CB 2.213 31.898 29.700 -0.025 0.000 1.151 31 E HN 0.607 nan 8.360 nan 0.000 0.398 32 E N 1.764 121.879 120.200 -0.141 0.000 2.176 32 E HA 0.257 4.606 4.350 -0.000 0.000 0.267 32 E C -0.942 175.313 176.600 -0.575 0.000 0.893 32 E CA -0.617 55.545 56.400 -0.397 0.000 0.761 32 E CB 1.718 31.038 29.700 -0.634 0.000 1.133 32 E HN 0.141 nan 8.360 nan 0.000 0.409 33 K N 3.266 123.324 120.400 -0.570 0.000 2.419 33 K HA 0.260 4.580 4.320 -0.000 0.000 0.244 33 K C -0.903 175.522 176.600 -0.293 0.000 1.045 33 K CA -0.499 55.537 56.287 -0.419 0.000 1.004 33 K CB 0.413 32.601 32.500 -0.519 0.000 1.376 33 K HN 0.278 nan 8.250 nan 0.000 0.460 34 F N 2.230 122.189 119.950 0.014 0.000 2.529 34 F HA 0.127 4.654 4.527 -0.000 0.000 0.365 34 F C 0.970 176.811 175.800 0.069 0.000 1.102 34 F CA -0.389 57.644 58.000 0.055 0.000 1.271 34 F CB 0.265 39.307 39.000 0.071 0.000 1.120 34 F HN 0.266 nan 8.300 nan 0.000 0.579 35 I N 5.228 125.982 120.570 0.308 0.000 2.301 35 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 35 I C 0.968 177.247 176.117 0.270 0.000 1.046 35 I CA -0.360 61.085 61.300 0.243 0.000 1.282 35 I CB 0.994 39.114 38.000 0.200 0.000 1.409 35 I HN 0.561 nan 8.210 nan 0.000 0.484 36 K N 3.473 123.983 120.400 0.183 0.000 2.099 36 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 36 K C 0.798 177.448 176.600 0.083 0.000 1.047 36 K CA 0.715 57.072 56.287 0.118 0.000 0.963 36 K CB 0.046 32.599 32.500 0.088 0.000 0.759 36 K HN 0.672 nan 8.250 nan 0.000 0.451 37 S N -1.238 114.512 115.700 0.084 0.000 2.677 37 S HA 0.610 5.080 4.470 -0.000 0.000 0.304 37 S C 0.939 175.581 174.600 0.070 0.000 1.108 37 S CA -0.278 57.955 58.200 0.054 0.000 0.944 37 S CB 1.923 65.144 63.200 0.036 0.000 1.127 37 S HN 0.102 nan 8.310 nan 0.000 0.511 38 A N 0.413 123.260 122.820 0.045 0.000 2.024 38 A HA -0.036 4.283 4.320 -0.000 0.000 0.220 38 A C 1.764 179.377 177.584 0.048 0.000 1.164 38 A CA 1.754 53.821 52.037 0.050 0.000 0.643 38 A CB -1.074 17.941 19.000 0.025 0.000 0.806 38 A HN 0.859 nan 8.150 nan 0.000 0.451 39 E N 0.495 120.718 120.200 0.038 0.000 2.106 39 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 39 E C 1.456 178.077 176.600 0.035 0.000 0.984 39 E CA 1.232 57.649 56.400 0.029 0.000 0.806 39 E CB -0.183 29.530 29.700 0.022 0.000 0.750 39 E HN 0.558 nan 8.360 nan 0.000 0.458 40 D N -0.083 120.350 120.400 0.056 0.000 2.097 40 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 40 D C 1.890 178.230 176.300 0.065 0.000 0.984 40 D CA 0.637 54.677 54.000 0.067 0.000 0.826 40 D CB -0.220 40.640 40.800 0.101 0.000 0.973 40 D HN 0.096 nan 8.370 nan 0.000 0.460 41 L N 1.298 122.573 121.223 0.088 0.000 2.083 41 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 41 L C 1.415 178.313 176.870 0.046 0.000 1.083 41 L CA 1.789 56.681 54.840 0.087 0.000 0.752 41 L CB -0.461 41.682 42.059 0.140 0.000 0.899 41 L HN -0.126 nan 8.230 nan 0.000 0.433 42 D N -0.566 119.855 120.400 0.035 0.000 2.178 42 D HA -0.203 4.436 4.640 -0.000 0.000 0.202 42 D C 2.036 178.325 176.300 -0.018 0.000 0.974 42 D CA 1.003 55.010 54.000 0.012 0.000 0.841 42 D CB 0.106 40.914 40.800 0.013 0.000 0.953 42 D HN 0.426 nan 8.370 nan 0.000 0.478 43 K N 0.859 121.245 120.400 -0.025 0.000 2.057 43 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 43 K C 2.317 178.835 176.600 -0.137 0.000 1.050 43 K CA 0.558 56.804 56.287 -0.069 0.000 0.935 43 K CB -0.079 32.390 32.500 -0.052 0.000 0.715 43 K HN 0.060 nan 8.250 nan 0.000 0.439 44 L N 0.578 121.738 121.223 -0.104 0.000 2.046 44 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 44 L C 2.698 179.498 176.870 -0.117 0.000 1.077 44 L CA 1.397 56.149 54.840 -0.146 0.000 0.747 44 L CB -0.340 41.702 42.059 -0.028 0.000 0.896 44 L HN 0.208 nan 8.230 nan 0.000 0.432 45 R N -0.126 120.344 120.500 -0.051 0.000 2.070 45 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 45 R C 2.011 178.281 176.300 -0.050 0.000 1.137 45 R CA 1.609 57.694 56.100 -0.025 0.000 0.945 45 R CB -0.408 29.892 30.300 0.000 0.000 0.845 45 R HN 0.408 nan 8.270 nan 0.000 0.430 46 N N 0.749 119.408 118.700 -0.070 0.000 2.453 46 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 46 N C 0.652 176.095 175.510 -0.112 0.000 1.041 46 N CA 1.013 54.019 53.050 -0.072 0.000 0.900 46 N CB -0.117 38.333 38.487 -0.061 0.000 0.961 46 N HN 0.216 nan 8.380 nan 0.000 0.443 47 D N -0.164 120.106 120.400 -0.216 0.000 2.355 47 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 47 D C 1.029 177.260 176.300 -0.115 0.000 1.004 47 D CA 0.415 54.216 54.000 -0.332 0.000 0.880 47 D CB -0.006 40.237 40.800 -0.928 0.000 0.911 47 D HN 0.299 nan 8.370 nan 0.000 0.528 48 G N 0.865 109.651 108.800 -0.023 0.000 2.182 48 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 48 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 48 G C 0.503 175.546 174.900 0.238 0.000 1.042 48 G CA -0.031 45.117 45.100 0.080 0.000 0.775 48 G HN 0.251 nan 8.290 nan 0.000 0.501 49 Y N -0.624 119.619 120.300 -0.094 0.000 2.510 49 Y HA 0.371 4.921 4.550 -0.000 0.000 0.273 49 Y C 1.758 177.575 175.900 -0.138 0.000 1.119 49 Y CA -0.161 57.861 58.100 -0.129 0.000 1.286 49 Y CB 0.371 38.730 38.460 -0.169 0.000 1.061 49 Y HN 0.347 nan 8.280 nan 0.000 0.542 50 L N 0.201 121.453 121.223 0.048 0.000 2.301 50 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 50 L C 1.380 178.197 176.870 -0.088 0.000 1.022 50 L CA -0.191 54.639 54.840 -0.017 0.000 0.854 50 L CB 1.356 43.427 42.059 0.020 0.000 1.226 50 L HN 0.073 nan 8.230 nan 0.000 0.429 51 M N 2.219 121.695 119.600 -0.208 0.000 2.106 51 M HA -0.181 4.298 4.480 -0.000 0.000 0.259 51 M C 0.434 176.406 176.300 -0.547 0.000 1.068 51 M CA 2.363 57.393 55.300 -0.449 0.000 1.100 51 M CB 0.143 32.319 32.600 -0.707 0.000 1.351 51 M HN 0.471 nan 8.290 nan 0.000 0.404 52 F N 0.378 120.335 119.950 0.013 0.000 2.772 52 F HA 0.273 4.800 4.527 -0.000 0.000 0.302 52 F C 0.651 176.466 175.800 0.025 0.000 1.136 52 F CA -0.290 57.720 58.000 0.017 0.000 1.322 52 F CB -0.313 38.697 39.000 0.017 0.000 0.967 52 F HN 0.270 nan 8.300 nan 0.000 0.513 53 Q N -1.214 118.653 119.800 0.113 0.000 2.362 53 Q HA -0.271 4.068 4.340 -0.000 0.000 0.220 53 Q C -0.162 175.900 176.000 0.103 0.000 0.713 53 Q CA 1.147 57.004 55.803 0.091 0.000 1.345 53 Q CB -1.647 27.147 28.738 0.094 0.000 1.570 53 Q HN 0.552 nan 8.270 nan 0.000 0.701 54 Q N -0.115 119.760 119.800 0.125 0.000 2.445 54 Q HA 0.774 5.113 4.340 -0.000 0.000 0.281 54 Q C -0.360 175.702 176.000 0.103 0.000 1.101 54 Q CA -0.633 55.245 55.803 0.125 0.000 0.833 54 Q CB 2.461 31.289 28.738 0.149 0.000 1.416 54 Q HN 0.128 nan 8.270 nan 0.000 0.451 55 V N -2.905 117.073 119.914 0.106 0.000 3.019 55 V HA 0.676 4.796 4.120 -0.000 0.000 0.317 55 V C -2.602 173.596 176.094 0.174 0.000 1.094 55 V CA -2.804 59.560 62.300 0.106 0.000 1.000 55 V CB 0.835 32.685 31.823 0.045 0.000 1.060 55 V HN 0.567 nan 8.190 nan 0.000 0.443 56 P HA 0.198 nan 4.420 nan 0.000 0.266 56 P C -0.639 176.680 177.300 0.031 0.000 1.193 56 P CA 0.219 63.322 63.100 0.005 0.000 0.770 56 P CB 0.174 31.770 31.700 -0.174 0.000 0.836 57 M N 2.852 122.481 119.600 0.049 0.000 2.378 57 M HA 0.392 4.872 4.480 -0.000 0.000 0.289 57 M C -2.080 174.260 176.300 0.067 0.000 1.136 57 M CA -0.823 54.490 55.300 0.022 0.000 0.917 57 M CB 2.235 34.818 32.600 -0.029 0.000 1.669 57 M HN 0.011 nan 8.290 nan 0.000 0.461 58 V N 4.262 124.189 119.914 0.021 0.000 2.525 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.299 58 V C -0.545 175.555 176.094 0.010 0.000 1.034 58 V CA -0.716 61.609 62.300 0.043 0.000 0.863 58 V CB 2.148 33.971 31.823 -0.000 0.000 0.999 58 V HN 0.796 nan 8.190 nan 0.000 0.423 59 E N 5.183 125.415 120.200 0.054 0.000 2.152 59 E HA 0.606 4.956 4.350 -0.000 0.000 0.285 59 E C -0.763 175.845 176.600 0.014 0.000 1.043 59 E CA -0.097 56.300 56.400 -0.004 0.000 0.839 59 E CB 1.992 31.714 29.700 0.035 0.000 1.069 59 E HN 0.555 nan 8.360 nan 0.000 0.399 60 I N 2.269 122.829 120.570 -0.016 0.000 2.722 60 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 60 I C -1.218 174.898 176.117 -0.001 0.000 1.267 60 I CA -0.503 60.820 61.300 0.038 0.000 1.036 60 I CB 1.756 39.825 38.000 0.115 0.000 1.281 60 I HN 0.373 nan 8.210 nan 0.000 0.423 61 D N 5.582 126.012 120.400 0.050 0.000 2.737 61 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 61 D C 0.959 177.240 176.300 -0.032 0.000 1.155 61 D CA 1.857 55.878 54.000 0.036 0.000 0.667 61 D CB -1.204 39.668 40.800 0.121 0.000 1.060 61 D HN 1.252 nan 8.370 nan 0.000 0.427 62 G N -1.810 106.963 108.800 -0.046 0.000 2.179 62 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 62 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 62 G C 0.339 175.171 174.900 -0.114 0.000 0.977 62 G CA 0.628 45.686 45.100 -0.070 0.000 0.641 62 G HN 0.459 nan 8.290 nan 0.000 0.533 63 M N -0.457 119.055 119.600 -0.145 0.000 2.578 63 M HA 0.556 5.036 4.480 -0.000 0.000 0.321 63 M C -0.011 176.178 176.300 -0.184 0.000 1.182 63 M CA -0.568 54.622 55.300 -0.183 0.000 0.965 63 M CB 1.974 34.426 32.600 -0.247 0.000 1.694 63 M HN -0.055 nan 8.290 nan 0.000 0.461 64 K N 2.788 123.068 120.400 -0.201 0.000 2.423 64 K HA 0.503 4.823 4.320 -0.000 0.000 0.234 64 K C -1.342 175.160 176.600 -0.164 0.000 1.051 64 K CA -0.189 55.972 56.287 -0.210 0.000 1.021 64 K CB 0.574 32.893 32.500 -0.302 0.000 1.474 64 K HN 0.571 nan 8.250 nan 0.000 0.474 65 L N 3.557 124.701 121.223 -0.133 0.000 2.331 65 L HA 0.335 4.675 4.340 -0.000 0.000 0.278 65 L C 0.363 177.201 176.870 -0.054 0.000 1.106 65 L CA -0.756 54.024 54.840 -0.099 0.000 0.824 65 L CB 0.794 42.794 42.059 -0.098 0.000 1.142 65 L HN 0.240 nan 8.230 nan 0.000 0.443 66 V N 0.356 120.254 119.914 -0.025 0.000 3.103 66 V HA 0.632 4.751 4.120 -0.000 0.000 0.318 66 V C -0.925 175.211 176.094 0.069 0.000 1.114 66 V CA -0.832 61.483 62.300 0.025 0.000 1.020 66 V CB 1.793 33.642 31.823 0.044 0.000 1.085 66 V HN 0.811 nan 8.190 nan 0.000 0.446 67 Q N 0.168 120.021 119.800 0.088 0.000 2.698 67 Q HA -0.129 4.210 4.340 -0.000 0.000 0.196 67 Q C 0.864 176.883 176.000 0.032 0.000 1.408 67 Q CA 0.848 56.697 55.803 0.078 0.000 0.519 67 Q CB -1.768 27.037 28.738 0.111 0.000 0.672 67 Q HN 1.188 nan 8.270 nan 0.000 0.319 68 T N 1.982 116.538 114.554 0.004 0.000 2.649 68 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 68 T C 1.704 176.394 174.700 -0.017 0.000 1.036 68 T CA 2.088 64.172 62.100 -0.028 0.000 1.157 68 T CB 0.003 68.841 68.868 -0.050 0.000 0.861 68 T HN 0.440 nan 8.240 nan 0.000 0.445 69 R N 0.687 121.184 120.500 -0.004 0.000 2.115 69 R HA 0.071 4.411 4.340 -0.000 0.000 0.230 69 R C 2.822 179.149 176.300 0.045 0.000 1.111 69 R CA 1.135 57.240 56.100 0.007 0.000 0.976 69 R CB -0.427 29.882 30.300 0.014 0.000 0.870 69 R HN 0.400 nan 8.270 nan 0.000 0.445 70 A N 1.389 124.242 122.820 0.055 0.000 1.873 70 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 70 A C 2.143 179.782 177.584 0.092 0.000 1.186 70 A CA 1.102 53.184 52.037 0.075 0.000 0.616 70 A CB -0.410 18.626 19.000 0.060 0.000 0.823 70 A HN 0.137 nan 8.150 nan 0.000 0.442 71 I N -0.231 120.375 120.570 0.060 0.000 2.127 71 I HA -0.283 3.886 4.170 -0.000 0.000 0.241 71 I C 2.407 178.584 176.117 0.100 0.000 1.075 71 I CA 1.360 62.702 61.300 0.071 0.000 1.334 71 I CB -0.375 37.634 38.000 0.016 0.000 1.040 71 I HN 0.279 nan 8.210 nan 0.000 0.405 72 L N 0.336 121.589 121.223 0.050 0.000 2.083 72 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 72 L C 2.262 179.152 176.870 0.034 0.000 1.083 72 L CA 1.144 56.007 54.840 0.038 0.000 0.752 72 L CB -0.751 41.307 42.059 -0.002 0.000 0.899 72 L HN 0.332 nan 8.230 nan 0.000 0.433 73 N N -0.695 118.051 118.700 0.077 0.000 2.142 73 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 73 N C 1.705 177.333 175.510 0.197 0.000 1.023 73 N CA 1.154 54.296 53.050 0.153 0.000 0.852 73 N CB -0.430 38.202 38.487 0.241 0.000 0.998 73 N HN 0.269 nan 8.380 nan 0.000 0.424 74 Y N 1.604 121.947 120.300 0.071 0.000 2.114 74 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 74 Y C 2.186 178.107 175.900 0.034 0.000 1.143 74 Y CA 1.386 59.513 58.100 0.046 0.000 1.135 74 Y CB -0.560 37.912 38.460 0.020 0.000 0.980 74 Y HN -0.022 nan 8.280 nan 0.000 0.499 75 I N -0.055 120.530 120.570 0.025 0.000 2.163 75 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 75 I C 2.649 178.788 176.117 0.038 0.000 1.085 75 I CA 1.416 62.747 61.300 0.051 0.000 1.347 75 I CB -0.813 37.278 38.000 0.151 0.000 1.044 75 I HN 0.328 nan 8.210 nan 0.000 0.408 76 A N -0.259 122.563 122.820 0.003 0.000 1.933 76 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 76 A C 2.478 180.082 177.584 0.033 0.000 1.175 76 A CA 2.260 54.281 52.037 -0.027 0.000 0.628 76 A CB -0.656 18.205 19.000 -0.232 0.000 0.814 76 A HN 0.390 nan 8.150 nan 0.000 0.444 77 S N -0.863 114.858 115.700 0.035 0.000 2.357 77 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 77 S C 2.027 176.503 174.600 -0.207 0.000 1.031 77 S CA 1.403 59.599 58.200 -0.007 0.000 0.982 77 S CB -0.225 62.964 63.200 -0.019 0.000 0.853 77 S HN 0.663 nan 8.310 nan 0.000 0.458 78 K N 0.072 120.199 120.400 -0.454 0.000 2.074 78 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 78 K C 0.450 176.632 176.600 -0.697 0.000 1.048 78 K CA 1.401 57.274 56.287 -0.690 0.000 0.926 78 K CB -0.147 31.717 32.500 -1.060 0.000 0.713 78 K HN 0.401 nan 8.250 nan 0.000 0.444 79 Y N 0.712 120.940 120.300 -0.121 0.000 2.683 79 Y HA 0.212 4.762 4.550 -0.000 0.000 0.297 79 Y C -0.330 175.530 175.900 -0.067 0.000 1.147 79 Y CA -0.447 57.603 58.100 -0.083 0.000 1.274 79 Y CB -0.405 38.008 38.460 -0.078 0.000 1.143 79 Y HN 0.159 nan 8.280 nan 0.000 0.527 80 N N 0.155 118.852 118.700 -0.005 0.000 2.727 80 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 80 N C -0.052 175.469 175.510 0.018 0.000 1.048 80 N CA 0.610 53.662 53.050 0.004 0.000 0.714 80 N CB -1.277 37.205 38.487 -0.009 0.000 0.959 80 N HN 0.445 nan 8.380 nan 0.000 0.544 81 L N -1.180 120.065 121.223 0.036 0.000 2.769 81 L HA 0.182 4.521 4.340 -0.000 0.000 0.240 81 L C 0.388 177.289 176.870 0.053 0.000 1.163 81 L CA -0.003 54.839 54.840 0.004 0.000 0.962 81 L CB 0.179 42.216 42.059 -0.038 0.000 1.258 81 L HN 0.254 nan 8.230 nan 0.000 0.513 82 Y N 1.240 121.519 120.300 -0.036 0.000 2.751 82 Y HA 0.498 5.048 4.550 -0.000 0.000 0.289 82 Y C 0.994 176.878 175.900 -0.027 0.000 1.110 82 Y CA -0.645 57.440 58.100 -0.024 0.000 1.251 82 Y CB -0.116 38.330 38.460 -0.023 0.000 1.178 82 Y HN 0.164 nan 8.280 nan 0.000 0.540 83 G N 0.965 109.851 108.800 0.143 0.000 2.795 83 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.664 83 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.664 83 G C 0.666 175.570 174.900 0.007 0.000 1.381 83 G CA 0.028 45.162 45.100 0.058 0.000 0.853 83 G HN 0.346 nan 8.290 nan 0.000 0.545 84 K N -0.162 120.231 120.400 -0.012 0.000 2.202 84 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 84 K C 0.796 177.372 176.600 -0.040 0.000 1.051 84 K CA 1.890 58.162 56.287 -0.025 0.000 0.977 84 K CB 0.025 32.513 32.500 -0.020 0.000 0.792 84 K HN 0.804 nan 8.250 nan 0.000 0.469 85 D N -1.796 118.576 120.400 -0.046 0.000 2.812 85 D HA 0.019 4.659 4.640 -0.000 0.000 0.318 85 D C 0.831 177.084 176.300 -0.079 0.000 1.234 85 D CA -0.717 53.248 54.000 -0.058 0.000 0.989 85 D CB 0.020 40.796 40.800 -0.041 0.000 1.442 85 D HN -0.077 nan 8.370 nan 0.000 0.537 86 I N -0.278 120.246 120.570 -0.076 0.000 2.226 86 I HA -0.221 3.948 4.170 -0.000 0.000 0.245 86 I C 1.583 177.659 176.117 -0.067 0.000 1.100 86 I CA 1.217 62.467 61.300 -0.083 0.000 1.374 86 I CB 0.032 37.994 38.000 -0.064 0.000 1.057 86 I HN 0.239 nan 8.210 nan 0.000 0.413 87 K N 0.609 120.981 120.400 -0.047 0.000 2.057 87 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 87 K C 1.871 178.448 176.600 -0.039 0.000 1.050 87 K CA 1.354 57.620 56.287 -0.036 0.000 0.935 87 K CB -0.363 32.124 32.500 -0.021 0.000 0.715 87 K HN 0.501 nan 8.250 nan 0.000 0.439 88 E N 0.378 120.558 120.200 -0.032 0.000 2.106 88 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 88 E C 2.130 178.717 176.600 -0.021 0.000 0.984 88 E CA 0.629 57.018 56.400 -0.018 0.000 0.806 88 E CB -0.023 29.676 29.700 -0.002 0.000 0.750 88 E HN 0.181 nan 8.360 nan 0.000 0.458 89 R N 0.108 120.577 120.500 -0.051 0.000 2.235 89 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 89 R C 2.023 178.303 176.300 -0.034 0.000 1.059 89 R CA 0.765 56.821 56.100 -0.072 0.000 0.997 89 R CB 0.051 30.187 30.300 -0.273 0.000 0.884 89 R HN 0.071 nan 8.270 nan 0.000 0.462 90 A N 0.315 123.100 122.820 -0.058 0.000 1.935 90 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 90 A C 1.964 179.479 177.584 -0.114 0.000 1.178 90 A CA 0.547 52.550 52.037 -0.058 0.000 0.640 90 A CB -0.150 18.819 19.000 -0.052 0.000 0.825 90 A HN 0.195 nan 8.150 nan 0.000 0.447 91 L N -0.434 120.680 121.223 -0.182 0.000 2.072 91 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 91 L C 2.463 178.951 176.870 -0.635 0.000 1.079 91 L CA 1.065 55.627 54.840 -0.465 0.000 0.752 91 L CB -0.572 41.261 42.059 -0.376 0.000 0.906 91 L HN 0.355 nan 8.230 nan 0.000 0.436 92 I N 0.037 120.476 120.570 -0.218 0.000 2.127 92 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 92 I C 2.232 178.387 176.117 0.065 0.000 1.075 92 I CA 1.432 62.731 61.300 -0.000 0.000 1.334 92 I CB -0.450 37.658 38.000 0.180 0.000 1.040 92 I HN 0.285 nan 8.210 nan 0.000 0.405 93 D N 0.415 120.880 120.400 0.108 0.000 2.133 93 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 93 D C 2.075 178.429 176.300 0.090 0.000 0.997 93 D CA 1.469 55.547 54.000 0.128 0.000 0.840 93 D CB -0.223 40.650 40.800 0.121 0.000 0.947 93 D HN 0.332 nan 8.370 nan 0.000 0.452 94 M N -0.509 119.099 119.600 0.014 0.000 2.086 94 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 94 M C 1.847 178.298 176.300 0.251 0.000 1.067 94 M CA 1.378 56.717 55.300 0.066 0.000 1.116 94 M CB -0.057 32.530 32.600 -0.022 0.000 1.348 94 M HN -0.049 nan 8.290 nan 0.000 0.407 95 Y N 0.863 121.293 120.300 0.217 0.000 2.133 95 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 95 Y C 2.376 178.478 175.900 0.338 0.000 1.134 95 Y CA 1.430 59.756 58.100 0.375 0.000 1.133 95 Y CB -1.522 37.182 38.460 0.407 0.000 0.987 95 Y HN 0.459 nan 8.280 nan 0.000 0.502 96 I N -2.188 118.600 120.570 0.363 0.000 2.756 96 I HA -0.083 4.086 4.170 -0.000 0.000 0.262 96 I C 1.678 177.867 176.117 0.120 0.000 1.225 96 I CA 1.466 62.883 61.300 0.196 0.000 1.472 96 I CB -0.209 37.882 38.000 0.152 0.000 1.094 96 I HN -0.001 nan 8.210 nan 0.000 0.454 97 E N 1.823 122.117 120.200 0.156 0.000 2.170 97 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 97 E C 2.286 178.974 176.600 0.147 0.000 0.981 97 E CA 1.115 57.581 56.400 0.110 0.000 0.830 97 E CB -0.151 29.609 29.700 0.101 0.000 0.775 97 E HN 0.661 nan 8.360 nan 0.000 0.470 98 G N 1.366 110.321 108.800 0.259 0.000 2.404 98 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.215 98 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.215 98 G C 1.756 176.763 174.900 0.178 0.000 1.174 98 G CA 0.431 45.744 45.100 0.355 0.000 0.780 98 G HN 0.175 nan 8.290 nan 0.000 0.537 99 I N 1.506 122.210 120.570 0.224 0.000 2.208 99 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 99 I C 3.226 179.300 176.117 -0.072 0.000 1.097 99 I CA 1.096 62.413 61.300 0.028 0.000 1.363 99 I CB -0.123 37.860 38.000 -0.027 0.000 1.051 99 I HN 0.241 nan 8.210 nan 0.000 0.413 100 A N 0.007 122.800 122.820 -0.044 0.000 2.015 100 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 100 A C 1.880 179.426 177.584 -0.064 0.000 1.163 100 A CA 1.700 53.696 52.037 -0.068 0.000 0.646 100 A CB -0.432 18.529 19.000 -0.065 0.000 0.806 100 A HN 0.326 nan 8.150 nan 0.000 0.448 101 D N -0.379 119.985 120.400 -0.060 0.000 2.091 101 D HA -0.105 4.534 4.640 -0.000 0.000 0.199 101 D C 1.873 178.089 176.300 -0.140 0.000 0.980 101 D CA 1.138 55.106 54.000 -0.054 0.000 0.831 101 D CB -0.436 40.383 40.800 0.032 0.000 0.987 101 D HN 0.322 nan 8.370 nan 0.000 0.460 102 L N 1.068 122.084 121.223 -0.345 0.000 2.012 102 L HA -0.016 4.323 4.340 -0.000 0.000 0.210 102 L C 2.177 178.948 176.870 -0.166 0.000 1.073 102 L CA 2.186 56.798 54.840 -0.379 0.000 0.748 102 L CB -1.113 40.537 42.059 -0.681 0.000 0.891 102 L HN 0.085 nan 8.230 nan 0.000 0.431 103 G N -1.439 107.288 108.800 -0.122 0.000 2.448 103 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 103 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 103 G C 1.481 176.356 174.900 -0.042 0.000 1.127 103 G CA 0.887 45.960 45.100 -0.044 0.000 0.766 103 G HN 0.482 nan 8.290 nan 0.000 0.552 104 E N 0.168 120.338 120.200 -0.050 0.000 2.150 104 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 104 E C 2.533 179.117 176.600 -0.027 0.000 0.985 104 E CA 0.840 57.221 56.400 -0.031 0.000 0.814 104 E CB -0.248 29.438 29.700 -0.024 0.000 0.752 104 E HN 0.482 nan 8.360 nan 0.000 0.466 105 M N -0.489 119.091 119.600 -0.034 0.000 2.099 105 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 105 M C 2.162 178.447 176.300 -0.026 0.000 1.067 105 M CA 1.305 56.590 55.300 -0.025 0.000 1.124 105 M CB -0.239 32.345 32.600 -0.027 0.000 1.353 105 M HN 0.142 nan 8.290 nan 0.000 0.410 106 I N 0.193 120.744 120.570 -0.033 0.000 2.361 106 I HA -0.272 3.897 4.170 -0.000 0.000 0.251 106 I C 2.397 178.479 176.117 -0.058 0.000 1.133 106 I CA 0.777 62.056 61.300 -0.035 0.000 1.413 106 I CB -0.340 37.649 38.000 -0.017 0.000 1.073 106 I HN 0.277 nan 8.210 nan 0.000 0.424 107 L N 0.719 121.906 121.223 -0.059 0.000 2.056 107 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 107 L C 2.080 178.933 176.870 -0.028 0.000 1.078 107 L CA 1.920 56.725 54.840 -0.060 0.000 0.749 107 L CB -0.302 41.734 42.059 -0.039 0.000 0.901 107 L HN 0.132 nan 8.230 nan 0.000 0.433 108 L N -1.227 119.986 121.223 -0.016 0.000 2.509 108 L HA -0.025 4.315 4.340 -0.000 0.000 0.222 108 L C 2.177 179.042 176.870 -0.009 0.000 1.123 108 L CA -0.221 54.616 54.840 -0.005 0.000 0.856 108 L CB -0.392 41.667 42.059 0.001 0.000 0.985 108 L HN 0.286 nan 8.230 nan 0.000 0.456 109 L N 1.824 123.038 121.223 -0.015 0.000 2.051 109 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 109 L C -0.202 176.662 176.870 -0.011 0.000 1.076 109 L CA 2.341 57.173 54.840 -0.012 0.000 0.758 109 L CB -1.392 40.658 42.059 -0.015 0.000 0.890 109 L HN 0.155 nan 8.230 nan 0.000 0.433 110 P HA -0.114 nan 4.420 nan 0.000 0.218 110 P C 1.468 178.761 177.300 -0.011 0.000 1.149 110 P CA 1.416 64.509 63.100 -0.012 0.000 0.817 110 P CB -0.041 31.650 31.700 -0.015 0.000 0.785 111 V N -0.429 119.479 119.914 -0.009 0.000 3.646 111 V HA 0.023 4.143 4.120 -0.000 0.000 0.277 111 V C 1.596 177.686 176.094 -0.006 0.000 1.274 111 V CA -0.146 62.148 62.300 -0.008 0.000 1.164 111 V CB -1.445 30.375 31.823 -0.005 0.000 0.926 111 V HN 0.169 nan 8.190 nan 0.000 0.442 112 C N 2.663 121.960 119.300 -0.005 0.000 2.585 112 C HA 0.372 4.832 4.460 -0.000 0.000 0.406 112 C C -1.965 173.022 174.990 -0.004 0.000 1.312 112 C CA -1.611 57.404 59.018 -0.004 0.000 1.924 112 C CB 0.299 28.037 27.740 -0.003 0.000 2.578 112 C HN 0.321 nan 8.230 nan 0.000 0.580 113 P HA 0.081 nan 4.420 nan 0.000 0.261 113 P C -1.665 175.633 177.300 -0.003 0.000 1.183 113 P CA -0.606 62.492 63.100 -0.003 0.000 0.761 113 P CB 0.271 31.970 31.700 -0.002 0.000 0.785 114 P HA -0.269 nan 4.420 nan 0.000 0.217 114 P C 1.166 178.465 177.300 -0.001 0.000 1.148 114 P CA 1.717 64.815 63.100 -0.002 0.000 0.834 114 P CB -0.008 31.691 31.700 -0.003 0.000 0.783 115 E N 0.888 121.087 120.200 -0.001 0.000 2.152 115 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 115 E C 1.592 178.192 176.600 0.000 0.000 0.983 115 E CA 1.166 57.566 56.400 -0.000 0.000 0.818 115 E CB -0.747 28.953 29.700 -0.000 0.000 0.758 115 E HN 0.385 nan 8.360 nan 0.000 0.467 116 E N 0.607 120.807 120.200 0.000 0.000 2.276 116 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 116 E C 1.889 178.489 176.600 0.001 0.000 0.983 116 E CA -0.128 56.272 56.400 0.001 0.000 0.861 116 E CB 0.093 29.794 29.700 0.001 0.000 0.817 116 E HN -0.017 nan 8.360 nan 0.000 0.485 117 K N 1.246 121.646 120.400 0.000 0.000 2.374 117 K HA -0.232 4.088 4.320 -0.000 0.000 0.202 117 K C 0.466 177.066 176.600 0.001 0.000 1.044 117 K CA 1.534 57.821 56.287 -0.000 0.000 0.933 117 K CB -0.049 32.451 32.500 -0.001 0.000 0.745 117 K HN 0.220 nan 8.250 nan 0.000 0.474 118 D N -1.049 119.352 120.400 0.002 0.000 2.269 118 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 118 D C 1.708 178.010 176.300 0.003 0.000 0.962 118 D CA 0.957 54.959 54.000 0.003 0.000 0.884 118 D CB -0.012 40.790 40.800 0.003 0.000 1.023 118 D HN 0.133 nan 8.370 nan 0.000 0.484 119 A N 0.457 123.279 122.820 0.003 0.000 1.968 119 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 119 A C 1.974 179.560 177.584 0.004 0.000 1.169 119 A CA 1.146 53.185 52.037 0.003 0.000 0.638 119 A CB -0.225 18.777 19.000 0.003 0.000 0.812 119 A HN -0.056 nan 8.150 nan 0.000 0.446 120 K N -0.336 120.066 120.400 0.003 0.000 2.002 120 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 120 K C 1.708 178.309 176.600 0.002 0.000 1.048 120 K CA 1.320 57.608 56.287 0.003 0.000 0.930 120 K CB -0.587 31.914 32.500 0.001 0.000 0.714 120 K HN 0.331 nan 8.250 nan 0.000 0.438 121 L N 0.182 121.406 121.223 0.001 0.000 2.265 121 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 121 L C 1.774 178.644 176.870 0.001 0.000 1.117 121 L CA 1.878 56.719 54.840 0.001 0.000 0.782 121 L CB -0.700 41.360 42.059 0.003 0.000 0.914 121 L HN 0.220 nan 8.230 nan 0.000 0.441 122 A N -1.321 121.500 122.820 0.002 0.000 2.021 122 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 122 A C 2.099 179.684 177.584 0.003 0.000 1.163 122 A CA 1.124 53.162 52.037 0.003 0.000 0.676 122 A CB -0.583 18.419 19.000 0.004 0.000 0.818 122 A HN 0.418 nan 8.150 nan 0.000 0.453 123 L N 0.102 121.328 121.223 0.005 0.000 2.072 123 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 123 L C 2.135 179.013 176.870 0.013 0.000 1.079 123 L CA 1.572 56.418 54.840 0.010 0.000 0.752 123 L CB -0.400 41.667 42.059 0.013 0.000 0.906 123 L HN 0.402 nan 8.230 nan 0.000 0.436 124 I N -0.346 120.227 120.570 0.005 0.000 2.163 124 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 124 I C 2.397 178.499 176.117 -0.025 0.000 1.085 124 I CA 1.618 62.915 61.300 -0.005 0.000 1.347 124 I CB -0.432 37.559 38.000 -0.014 0.000 1.044 124 I HN 0.278 nan 8.210 nan 0.000 0.408 125 K N 0.161 120.545 120.400 -0.027 0.000 2.097 125 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 125 K C 2.111 178.689 176.600 -0.036 0.000 1.050 125 K CA 1.018 57.278 56.287 -0.044 0.000 0.938 125 K CB -0.178 32.310 32.500 -0.020 0.000 0.718 125 K HN 0.304 nan 8.250 nan 0.000 0.442 126 E N 1.854 122.047 120.200 -0.011 0.000 2.072 126 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 126 E C 1.639 178.239 176.600 -0.001 0.000 0.985 126 E CA 1.336 57.735 56.400 -0.002 0.000 0.801 126 E CB 0.194 29.896 29.700 0.004 0.000 0.750 126 E HN 0.218 nan 8.360 nan 0.000 0.452 127 K N 0.200 120.612 120.400 0.020 0.000 2.097 127 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 127 K C 2.346 178.995 176.600 0.081 0.000 1.050 127 K CA 1.077 57.406 56.287 0.070 0.000 0.938 127 K CB -0.085 32.529 32.500 0.190 0.000 0.718 127 K HN 0.193 nan 8.250 nan 0.000 0.442 128 I N 1.328 121.878 120.570 -0.034 0.000 2.179 128 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 128 I C 2.167 178.093 176.117 -0.319 0.000 1.088 128 I CA 1.476 62.594 61.300 -0.304 0.000 1.357 128 I CB -0.142 37.514 38.000 -0.573 0.000 1.051 128 I HN 0.129 nan 8.210 nan 0.000 0.409 129 K N 0.388 120.716 120.400 -0.121 0.000 2.062 129 K HA -0.064 4.255 4.320 -0.000 0.000 0.205 129 K C 1.665 178.343 176.600 0.130 0.000 1.051 129 K CA 1.161 57.499 56.287 0.086 0.000 0.941 129 K CB -0.065 32.497 32.500 0.103 0.000 0.719 129 K HN 0.330 nan 8.250 nan 0.000 0.440 130 N N -0.027 118.694 118.700 0.036 0.000 2.388 130 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 130 N C 1.503 176.980 175.510 -0.055 0.000 1.062 130 N CA 0.539 53.598 53.050 0.015 0.000 0.895 130 N CB 0.577 39.062 38.487 -0.003 0.000 1.018 130 N HN 0.183 nan 8.380 nan 0.000 0.456 131 R N -0.602 119.822 120.500 -0.127 0.000 2.196 131 R HA 0.116 4.455 4.340 -0.000 0.000 0.186 131 R C 1.424 177.486 176.300 -0.397 0.000 1.163 131 R CA 0.110 56.018 56.100 -0.320 0.000 1.146 131 R CB -0.148 29.842 30.300 -0.518 0.000 1.113 131 R HN -0.084 nan 8.270 nan 0.000 0.513 132 Y N 0.125 120.398 120.300 -0.046 0.000 2.130 132 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 132 Y C 2.132 178.116 175.900 0.140 0.000 1.124 132 Y CA 1.210 59.324 58.100 0.023 0.000 1.118 132 Y CB -0.468 38.105 38.460 0.188 0.000 0.994 132 Y HN 0.025 nan 8.280 nan 0.000 0.497 133 F N -0.188 119.710 119.950 -0.085 0.000 2.126 133 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 133 F C -0.505 175.000 175.800 -0.492 0.000 1.096 133 F CA 0.530 58.244 58.000 -0.476 0.000 1.255 133 F CB -2.390 35.877 39.000 -1.222 0.000 0.997 133 F HN 0.067 nan 8.300 nan 0.000 0.479 134 P HA -0.121 nan 4.420 nan 0.000 0.217 134 P C 1.597 178.873 177.300 -0.040 0.000 1.150 134 P CA 2.153 65.309 63.100 0.094 0.000 0.832 134 P CB -0.142 31.629 31.700 0.119 0.000 0.787 135 A N -1.224 121.489 122.820 -0.178 0.000 1.877 135 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 135 A C 1.860 179.205 177.584 -0.400 0.000 1.186 135 A CA 1.529 53.361 52.037 -0.341 0.000 0.620 135 A CB -1.755 16.915 19.000 -0.549 0.000 0.822 135 A HN 0.077 nan 8.150 nan 0.000 0.443 136 F N -0.278 119.591 119.950 -0.135 0.000 2.259 136 F HA 0.009 4.535 4.527 -0.000 0.000 0.298 136 F C 2.278 177.962 175.800 -0.194 0.000 1.088 136 F CA 1.328 59.196 58.000 -0.221 0.000 1.358 136 F CB -0.555 38.311 39.000 -0.224 0.000 1.040 136 F HN 0.303 nan 8.300 nan 0.000 0.505 137 E N 1.030 121.240 120.200 0.015 0.000 2.077 137 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 137 E C 2.187 178.783 176.600 -0.007 0.000 0.989 137 E CA 1.435 57.859 56.400 0.040 0.000 0.800 137 E CB -0.199 29.623 29.700 0.204 0.000 0.746 137 E HN 0.274 nan 8.360 nan 0.000 0.452 138 K N -0.354 120.027 120.400 -0.033 0.000 2.097 138 K HA -0.108 4.211 4.320 -0.000 0.000 0.206 138 K C 1.910 178.435 176.600 -0.125 0.000 1.049 138 K CA 1.337 57.587 56.287 -0.061 0.000 0.933 138 K CB -0.006 32.458 32.500 -0.061 0.000 0.717 138 K HN 0.074 nan 8.250 nan 0.000 0.442 139 V N 1.651 121.463 119.914 -0.170 0.000 2.307 139 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 139 V C 2.292 178.093 176.094 -0.488 0.000 1.045 139 V CA 1.555 63.703 62.300 -0.253 0.000 1.024 139 V CB -0.319 31.346 31.823 -0.264 0.000 0.651 139 V HN 0.323 nan 8.190 nan 0.000 0.449 140 L N -0.281 120.761 121.223 -0.301 0.000 2.093 140 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 140 L C 2.591 179.332 176.870 -0.215 0.000 1.085 140 L CA 1.672 56.363 54.840 -0.249 0.000 0.755 140 L CB -0.554 41.473 42.059 -0.053 0.000 0.904 140 L HN 0.293 nan 8.230 nan 0.000 0.435 141 K N 0.070 120.382 120.400 -0.146 0.000 2.097 141 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 141 K C 2.382 178.930 176.600 -0.086 0.000 1.050 141 K CA 1.542 57.784 56.287 -0.075 0.000 0.938 141 K CB 0.047 32.523 32.500 -0.039 0.000 0.718 141 K HN 0.357 nan 8.250 nan 0.000 0.442 142 S N 0.548 116.154 115.700 -0.157 0.000 2.368 142 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 142 S C 1.811 176.406 174.600 -0.009 0.000 1.029 142 S CA 1.446 59.591 58.200 -0.091 0.000 0.988 142 S CB -0.543 62.603 63.200 -0.090 0.000 0.838 142 S HN 0.644 nan 8.310 nan 0.000 0.462 143 H N -0.874 118.219 119.070 0.039 0.000 2.648 143 H HA 0.522 5.078 4.556 -0.000 0.000 0.265 143 H C 1.524 176.870 175.328 0.031 0.000 0.961 143 H CA -0.375 55.698 56.048 0.041 0.000 1.185 143 H CB -0.863 28.935 29.762 0.060 0.000 1.449 143 H HN 0.484 nan 8.280 nan 0.000 0.523 144 G N 0.679 109.656 108.800 0.295 0.000 2.233 144 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.270 144 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.270 144 G C -0.058 174.957 174.900 0.192 0.000 1.011 144 G CA 0.675 45.889 45.100 0.189 0.000 0.762 144 G HN 0.627 nan 8.290 nan 0.000 0.511 145 Q N -0.933 119.055 119.800 0.314 0.000 2.180 145 Q HA 0.431 4.770 4.340 -0.000 0.000 0.241 145 Q C 0.557 176.552 176.000 -0.008 0.000 0.970 145 Q CA -0.732 55.080 55.803 0.016 0.000 0.919 145 Q CB 0.770 29.364 28.738 -0.240 0.000 1.222 145 Q HN 0.085 nan 8.270 nan 0.000 0.482 146 D N -0.426 119.883 120.400 -0.152 0.000 2.219 146 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 146 D C -0.302 175.662 176.300 -0.561 0.000 0.970 146 D CA 1.421 55.178 54.000 -0.405 0.000 0.851 146 D CB 0.171 40.576 40.800 -0.657 0.000 0.943 146 D HN 0.295 nan 8.370 nan 0.000 0.488 147 Y N -0.713 119.590 120.300 0.006 0.000 2.528 147 Y HA 0.336 4.886 4.550 -0.000 0.000 0.335 147 Y C 1.337 177.289 175.900 0.088 0.000 1.093 147 Y CA -0.887 57.229 58.100 0.026 0.000 1.134 147 Y CB 1.187 39.646 38.460 -0.001 0.000 1.253 147 Y HN -0.349 nan 8.280 nan 0.000 0.478 148 L N 0.492 121.905 121.223 0.318 0.000 2.017 148 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 148 L C -0.212 176.926 176.870 0.448 0.000 1.073 148 L CA 1.081 56.142 54.840 0.368 0.000 0.745 148 L CB -0.127 42.094 42.059 0.271 0.000 0.894 148 L HN 0.321 nan 8.230 nan 0.000 0.432 149 V N -0.846 119.253 119.914 0.308 0.000 2.588 149 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 149 V C 0.647 176.799 176.094 0.098 0.000 1.042 149 V CA -0.264 62.173 62.300 0.228 0.000 0.877 149 V CB 1.182 33.133 31.823 0.213 0.000 0.996 149 V HN 0.433 nan 8.190 nan 0.000 0.425 150 G N 4.433 113.265 108.800 0.053 0.000 2.203 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 150 G C 0.622 175.517 174.900 -0.008 0.000 1.012 150 G CA 0.785 45.891 45.100 0.011 0.000 0.749 150 G HN 1.405 nan 8.290 nan 0.000 0.512 151 N N -1.286 117.412 118.700 -0.004 0.000 2.696 151 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 151 N C 0.105 175.661 175.510 0.076 0.000 1.090 151 N CA 2.349 55.445 53.050 0.075 0.000 0.716 151 N CB -0.717 37.782 38.487 0.020 0.000 1.020 151 N HN 1.122 nan 8.380 nan 0.000 0.548 152 K N -0.257 120.070 120.400 -0.121 0.000 2.527 152 K HA 0.409 4.729 4.320 -0.000 0.000 0.260 152 K C -0.902 175.264 176.600 -0.723 0.000 0.937 152 K CA -0.924 55.096 56.287 -0.444 0.000 0.826 152 K CB 1.057 33.431 32.500 -0.210 0.000 1.359 152 K HN 0.047 nan 8.250 nan 0.000 0.434 153 L N 2.828 123.432 121.223 -1.031 0.000 2.490 153 L HA 0.226 4.565 4.340 -0.000 0.000 0.274 153 L C -0.623 176.090 176.870 -0.260 0.000 1.201 153 L CA 1.139 55.581 54.840 -0.663 0.000 0.869 153 L CB 0.640 42.436 42.059 -0.439 0.000 1.123 153 L HN 0.756 nan 8.230 nan 0.000 0.484 154 S N 3.798 119.421 115.700 -0.128 0.000 2.671 154 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 154 S C 0.688 175.222 174.600 -0.109 0.000 1.165 154 S CA -0.422 57.732 58.200 -0.076 0.000 0.822 154 S CB 1.196 64.392 63.200 -0.006 0.000 1.150 154 S HN 0.804 nan 8.310 nan 0.000 0.479 155 R N 0.239 120.637 120.500 -0.169 0.000 2.159 155 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 155 R C 1.927 178.018 176.300 -0.348 0.000 1.131 155 R CA 1.528 57.396 56.100 -0.386 0.000 0.982 155 R CB -1.153 28.908 30.300 -0.398 0.000 0.868 155 R HN 0.654 nan 8.270 nan 0.000 0.453 156 A N 2.171 124.948 122.820 -0.070 0.000 1.877 156 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 156 A C 1.694 179.262 177.584 -0.027 0.000 1.186 156 A CA 1.794 53.863 52.037 0.053 0.000 0.620 156 A CB -0.440 18.688 19.000 0.212 0.000 0.822 156 A HN 0.420 nan 8.150 nan 0.000 0.443 157 D N 0.144 120.537 120.400 -0.013 0.000 2.097 157 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 157 D C 1.997 178.258 176.300 -0.066 0.000 0.989 157 D CA 1.302 55.300 54.000 -0.003 0.000 0.827 157 D CB -0.315 40.554 40.800 0.114 0.000 0.966 157 D HN 0.333 nan 8.370 nan 0.000 0.456 158 I N 1.590 122.089 120.570 -0.118 0.000 2.127 158 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 158 I C 2.372 178.358 176.117 -0.218 0.000 1.075 158 I CA 1.472 62.691 61.300 -0.134 0.000 1.334 158 I CB -1.593 36.278 38.000 -0.214 0.000 1.040 158 I HN 0.117 nan 8.210 nan 0.000 0.405 159 H N 0.217 119.185 119.070 -0.169 0.000 2.387 159 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 159 H C 2.147 177.288 175.328 -0.311 0.000 1.090 159 H CA 1.176 57.078 56.048 -0.244 0.000 1.332 159 H CB -0.498 29.165 29.762 -0.165 0.000 1.386 159 H HN 0.211 nan 8.280 nan 0.000 0.516 160 L N 0.361 121.472 121.223 -0.186 0.000 2.027 160 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 160 L C 2.394 179.083 176.870 -0.301 0.000 1.074 160 L CA 1.084 55.729 54.840 -0.326 0.000 0.745 160 L CB -0.755 41.041 42.059 -0.437 0.000 0.898 160 L HN -0.038 nan 8.230 nan 0.000 0.433 161 V N 0.147 119.922 119.914 -0.232 0.000 2.343 161 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 161 V C 2.628 178.551 176.094 -0.284 0.000 1.051 161 V CA 1.992 64.204 62.300 -0.145 0.000 1.036 161 V CB -0.670 31.185 31.823 0.053 0.000 0.654 161 V HN 0.652 nan 8.190 nan 0.000 0.451 162 E N -0.034 119.717 120.200 -0.748 0.000 2.085 162 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 162 E C 2.196 178.216 176.600 -0.966 0.000 0.994 162 E CA 1.770 57.310 56.400 -1.434 0.000 0.801 162 E CB -0.174 28.528 29.700 -1.662 0.000 0.743 162 E HN 0.489 nan 8.360 nan 0.000 0.453 163 L N 0.844 121.734 121.223 -0.554 0.000 2.083 163 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 163 L C 2.172 178.952 176.870 -0.150 0.000 1.083 163 L CA 1.343 56.012 54.840 -0.284 0.000 0.752 163 L CB -0.204 41.778 42.059 -0.129 0.000 0.899 163 L HN 0.222 nan 8.230 nan 0.000 0.433 164 L N -1.891 119.226 121.223 -0.176 0.000 2.191 164 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 164 L C 2.262 179.051 176.870 -0.135 0.000 1.103 164 L CA 1.111 55.876 54.840 -0.124 0.000 0.769 164 L CB -0.631 41.282 42.059 -0.244 0.000 0.908 164 L HN 0.286 nan 8.230 nan 0.000 0.438 165 Y N -1.538 118.661 120.300 -0.169 0.000 2.263 165 Y HA -0.213 4.337 4.550 -0.000 0.000 0.292 165 Y C 2.409 178.346 175.900 0.061 0.000 1.130 165 Y CA 1.286 59.355 58.100 -0.053 0.000 1.179 165 Y CB -0.233 38.212 38.460 -0.025 0.000 0.998 165 Y HN 0.047 nan 8.280 nan 0.000 0.532 166 Y N -1.549 118.861 120.300 0.183 0.000 2.242 166 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 166 Y C 2.464 178.418 175.900 0.090 0.000 1.137 166 Y CA 0.336 58.508 58.100 0.120 0.000 1.181 166 Y CB -1.263 37.236 38.460 0.065 0.000 0.989 166 Y HN -0.108 nan 8.280 nan 0.000 0.527 167 V N 0.228 120.282 119.914 0.233 0.000 2.427 167 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 167 V C 2.332 178.511 176.094 0.143 0.000 1.051 167 V CA 2.022 64.426 62.300 0.172 0.000 1.048 167 V CB -0.542 31.424 31.823 0.239 0.000 0.666 167 V HN 0.394 nan 8.190 nan 0.000 0.456 168 E N 0.482 120.755 120.200 0.122 0.000 2.118 168 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 168 E C 2.070 178.735 176.600 0.109 0.000 0.992 168 E CA 1.682 58.133 56.400 0.085 0.000 0.804 168 E CB -0.119 29.588 29.700 0.011 0.000 0.741 168 E HN 0.717 nan 8.360 nan 0.000 0.458 169 E N -0.125 120.168 120.200 0.154 0.000 2.268 169 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 169 E C 1.950 178.614 176.600 0.107 0.000 0.995 169 E CA 0.505 56.993 56.400 0.147 0.000 0.836 169 E CB 0.082 29.901 29.700 0.198 0.000 0.763 169 E HN 0.246 nan 8.360 nan 0.000 0.491 170 L N 0.474 121.759 121.223 0.103 0.000 2.202 170 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 170 L C -0.097 176.807 176.870 0.057 0.000 1.083 170 L CA 0.997 55.879 54.840 0.070 0.000 0.790 170 L CB 0.800 42.898 42.059 0.064 0.000 0.942 170 L HN -0.092 nan 8.230 nan 0.000 0.452 171 D N -2.505 117.934 120.400 0.065 0.000 2.192 171 D HA 0.055 4.695 4.640 -0.000 0.000 0.200 171 D C 0.325 176.669 176.300 0.073 0.000 1.281 171 D CA 0.157 54.191 54.000 0.058 0.000 0.895 171 D CB 0.510 41.336 40.800 0.044 0.000 1.643 171 D HN -0.102 nan 8.370 nan 0.000 0.510 172 S N 0.806 116.546 115.700 0.067 0.000 2.469 172 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 172 S C 1.932 176.578 174.600 0.077 0.000 0.998 172 S CA 1.224 59.464 58.200 0.067 0.000 0.957 172 S CB -0.019 63.211 63.200 0.050 0.000 0.764 172 S HN 0.620 nan 8.310 nan 0.000 0.514 173 S N 1.891 117.635 115.700 0.074 0.000 2.436 173 S HA 0.101 4.571 4.470 -0.000 0.000 0.228 173 S C 1.737 176.409 174.600 0.120 0.000 1.014 173 S CA 0.252 58.498 58.200 0.076 0.000 0.950 173 S CB -0.629 62.603 63.200 0.054 0.000 0.784 173 S HN 0.427 nan 8.310 nan 0.000 0.504 174 L N 0.794 122.104 121.223 0.146 0.000 2.043 174 L HA -0.063 4.276 4.340 -0.000 0.000 0.212 174 L C 2.579 179.725 176.870 0.459 0.000 1.075 174 L CA 1.767 56.740 54.840 0.222 0.000 0.752 174 L CB -0.487 41.642 42.059 0.116 0.000 0.891 174 L HN 0.379 nan 8.230 nan 0.000 0.432 175 I N -0.510 120.322 120.570 0.438 0.000 3.111 175 I HA -0.199 3.971 4.170 -0.000 0.000 0.272 175 I C 2.514 178.834 176.117 0.338 0.000 1.268 175 I CA 0.741 62.338 61.300 0.495 0.000 1.467 175 I CB 0.056 38.194 38.000 0.230 0.000 1.087 175 I HN 0.350 nan 8.210 nan 0.000 0.467 176 S N 0.744 116.557 115.700 0.189 0.000 2.372 176 S HA -0.259 4.211 4.470 -0.000 0.000 0.227 176 S C 1.904 176.477 174.600 -0.045 0.000 1.044 176 S CA 1.765 59.999 58.200 0.058 0.000 1.050 176 S CB -1.140 62.078 63.200 0.031 0.000 0.901 176 S HN 0.629 nan 8.310 nan 0.000 0.447 177 S N 0.208 115.786 115.700 -0.204 0.000 2.701 177 S HA 0.300 4.770 4.470 -0.000 0.000 0.220 177 S C -0.199 173.948 174.600 -0.755 0.000 0.954 177 S CA -0.569 57.334 58.200 -0.496 0.000 0.936 177 S CB -0.789 62.034 63.200 -0.628 0.000 0.777 177 S HN 0.472 nan 8.310 nan 0.000 0.518 178 F N 2.012 121.985 119.950 0.038 0.000 2.550 178 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 178 F C -1.756 174.023 175.800 -0.035 0.000 1.219 178 F CA -2.541 55.461 58.000 0.004 0.000 1.203 178 F CB 1.269 40.270 39.000 0.001 0.000 1.436 178 F HN -0.036 nan 8.300 nan 0.000 0.541 179 P HA -0.203 nan 4.420 nan 0.000 0.216 179 P C 1.656 178.968 177.300 0.019 0.000 1.153 179 P CA 1.575 64.689 63.100 0.024 0.000 0.858 179 P CB 0.534 32.234 31.700 -0.001 0.000 0.789 180 L N -1.316 119.925 121.223 0.031 0.000 2.131 180 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 180 L C 2.846 179.700 176.870 -0.028 0.000 1.092 180 L CA 1.075 55.917 54.840 0.003 0.000 0.759 180 L CB -0.855 41.210 42.059 0.010 0.000 0.903 180 L HN -0.078 nan 8.230 nan 0.000 0.435 181 L N -0.487 120.716 121.223 -0.034 0.000 2.156 181 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 181 L C 2.604 179.401 176.870 -0.122 0.000 1.095 181 L CA 1.111 55.868 54.840 -0.138 0.000 0.770 181 L CB -0.345 41.540 42.059 -0.290 0.000 0.914 181 L HN 0.228 nan 8.230 nan 0.000 0.439 182 K N 0.196 120.560 120.400 -0.060 0.000 2.025 182 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 182 K C 2.256 178.825 176.600 -0.051 0.000 1.049 182 K CA 1.341 57.596 56.287 -0.054 0.000 0.933 182 K CB -0.207 32.282 32.500 -0.017 0.000 0.714 182 K HN 0.244 nan 8.250 nan 0.000 0.438 183 A N 1.548 124.344 122.820 -0.040 0.000 1.883 183 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 183 A C 2.124 179.677 177.584 -0.052 0.000 1.186 183 A CA 1.321 53.334 52.037 -0.040 0.000 0.624 183 A CB -0.602 18.377 19.000 -0.036 0.000 0.822 183 A HN 0.264 nan 8.150 nan 0.000 0.444 184 L N -0.014 121.169 121.223 -0.067 0.000 2.046 184 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 184 L C 2.304 179.147 176.870 -0.045 0.000 1.077 184 L CA 2.691 57.487 54.840 -0.073 0.000 0.747 184 L CB -0.513 41.495 42.059 -0.085 0.000 0.896 184 L HN 0.465 nan 8.230 nan 0.000 0.432 185 K N -1.413 118.950 120.400 -0.061 0.000 2.063 185 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 185 K C 1.825 178.442 176.600 0.029 0.000 1.048 185 K CA 1.976 58.242 56.287 -0.035 0.000 0.928 185 K CB -0.182 32.240 32.500 -0.130 0.000 0.713 185 K HN 0.447 nan 8.250 nan 0.000 0.442 186 T N 0.579 115.134 114.554 0.002 0.000 2.668 186 T HA -0.139 4.211 4.350 -0.000 0.000 0.262 186 T C 1.818 176.540 174.700 0.036 0.000 1.045 186 T CA 1.356 63.471 62.100 0.025 0.000 1.152 186 T CB -0.273 68.597 68.868 0.003 0.000 0.864 186 T HN 0.338 nan 8.240 nan 0.000 0.419 187 R N 0.620 121.123 120.500 0.005 0.000 2.113 187 R HA -0.127 4.213 4.340 -0.000 0.000 0.244 187 R C 2.225 178.548 176.300 0.039 0.000 1.142 187 R CA 1.605 57.702 56.100 -0.005 0.000 0.953 187 R CB -0.383 29.875 30.300 -0.068 0.000 0.860 187 R HN 0.279 nan 8.270 nan 0.000 0.438 188 I N 0.719 121.328 120.570 0.065 0.000 2.353 188 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 188 I C 2.102 178.306 176.117 0.146 0.000 1.119 188 I CA 1.169 62.542 61.300 0.122 0.000 1.417 188 I CB -0.991 37.094 38.000 0.141 0.000 1.078 188 I HN 0.165 nan 8.210 nan 0.000 0.421 189 S N 1.358 117.157 115.700 0.166 0.000 2.447 189 S HA -0.074 4.395 4.470 -0.000 0.000 0.233 189 S C 1.516 176.178 174.600 0.104 0.000 1.006 189 S CA 0.761 59.068 58.200 0.180 0.000 0.957 189 S CB -0.219 63.132 63.200 0.251 0.000 0.773 189 S HN 0.475 nan 8.310 nan 0.000 0.507 190 N N 1.072 119.821 118.700 0.082 0.000 2.412 190 N HA 0.171 4.911 4.740 -0.000 0.000 0.184 190 N C 0.009 175.549 175.510 0.049 0.000 1.101 190 N CA 0.103 53.186 53.050 0.055 0.000 0.881 190 N CB -0.143 38.370 38.487 0.043 0.000 0.969 190 N HN 0.392 nan 8.380 nan 0.000 0.459 191 L N 2.006 123.266 121.223 0.062 0.000 2.499 191 L HA 0.041 4.380 4.340 -0.000 0.000 0.273 191 L C -0.944 175.944 176.870 0.030 0.000 1.195 191 L CA -1.112 53.760 54.840 0.054 0.000 0.882 191 L CB 0.354 42.454 42.059 0.068 0.000 1.133 191 L HN -0.145 nan 8.230 nan 0.000 0.483 192 P HA -0.244 nan 4.420 nan 0.000 0.217 192 P C 1.524 178.821 177.300 -0.005 0.000 1.158 192 P CA 1.951 65.054 63.100 0.005 0.000 0.887 192 P CB 0.018 31.719 31.700 0.002 0.000 0.792 193 T N -3.746 110.801 114.554 -0.012 0.000 2.857 193 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 193 T C 1.795 176.477 174.700 -0.029 0.000 1.048 193 T CA 1.195 63.277 62.100 -0.031 0.000 1.139 193 T CB -1.405 67.431 68.868 -0.054 0.000 0.874 193 T HN -0.099 nan 8.240 nan 0.000 0.455 194 V N 1.726 121.630 119.914 -0.016 0.000 2.323 194 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 194 V C 2.806 178.893 176.094 -0.013 0.000 1.041 194 V CA 1.709 63.997 62.300 -0.020 0.000 1.025 194 V CB -0.709 31.139 31.823 0.042 0.000 0.656 194 V HN 0.442 nan 8.190 nan 0.000 0.451 195 K N 0.549 120.950 120.400 0.001 0.000 2.074 195 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 195 K C 2.346 178.928 176.600 -0.030 0.000 1.048 195 K CA 1.940 58.222 56.287 -0.008 0.000 0.926 195 K CB -0.211 32.292 32.500 0.006 0.000 0.713 195 K HN 0.409 nan 8.250 nan 0.000 0.444 196 K N 0.058 120.448 120.400 -0.017 0.000 2.097 196 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 196 K C 2.023 178.605 176.600 -0.029 0.000 1.049 196 K CA 1.383 57.656 56.287 -0.025 0.000 0.933 196 K CB -0.257 32.233 32.500 -0.017 0.000 0.717 196 K HN 0.153 nan 8.250 nan 0.000 0.442 197 F N 1.791 121.619 119.950 -0.204 0.000 2.259 197 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 197 F C 1.748 177.351 175.800 -0.328 0.000 1.088 197 F CA 0.856 58.686 58.000 -0.282 0.000 1.358 197 F CB -0.022 38.741 39.000 -0.395 0.000 1.040 197 F HN -0.061 nan 8.300 nan 0.000 0.505 198 L N -0.084 120.963 121.223 -0.294 0.000 2.465 198 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 198 L C 0.897 177.617 176.870 -0.249 0.000 1.145 198 L CA 0.377 55.003 54.840 -0.356 0.000 0.834 198 L CB -0.608 41.316 42.059 -0.225 0.000 0.944 198 L HN 0.141 nan 8.230 nan 0.000 0.451 199 Q N 0.827 120.513 119.800 -0.190 0.000 2.354 199 Q HA 0.182 4.521 4.340 -0.000 0.000 0.244 199 Q C -2.012 173.897 176.000 -0.151 0.000 0.969 199 Q CA -1.998 53.726 55.803 -0.132 0.000 0.885 199 Q CB 0.454 29.138 28.738 -0.090 0.000 1.241 199 Q HN -0.030 nan 8.270 nan 0.000 0.461 200 P HA -0.070 nan 4.420 nan 0.000 0.266 200 P C 0.381 177.624 177.300 -0.095 0.000 1.195 200 P CA 0.831 63.874 63.100 -0.095 0.000 0.768 200 P CB 0.540 32.204 31.700 -0.060 0.000 0.838 201 G N 1.314 110.057 108.800 -0.095 0.000 2.217 201 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.246 201 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.246 201 G C 0.428 175.268 174.900 -0.100 0.000 0.990 201 G CA 0.343 45.395 45.100 -0.080 0.000 0.627 201 G HN 0.891 nan 8.290 nan 0.000 0.522 202 S N 0.498 116.103 115.700 -0.159 0.000 2.608 202 S HA 0.561 5.030 4.470 -0.000 0.000 0.261 202 S C -0.812 173.692 174.600 -0.160 0.000 1.314 202 S CA -0.145 57.942 58.200 -0.189 0.000 0.992 202 S CB 1.479 64.467 63.200 -0.353 0.000 0.935 202 S HN 0.024 nan 8.310 nan 0.000 0.564 203 P HA 0.107 nan 4.420 nan 0.000 0.242 203 P C 0.307 177.673 177.300 0.111 0.000 1.197 203 P CA 0.154 63.321 63.100 0.112 0.000 0.765 203 P CB -0.029 31.819 31.700 0.246 0.000 0.936 204 R N 1.524 121.835 120.500 -0.315 0.000 2.583 204 R HA 0.019 4.358 4.340 -0.000 0.000 0.274 204 R C 0.123 176.384 176.300 -0.066 0.000 0.998 204 R CA 0.523 56.375 56.100 -0.413 0.000 1.081 204 R CB 0.239 29.862 30.300 -1.127 0.000 0.940 204 R HN -0.121 nan 8.270 nan 0.000 0.413 205 K N 5.513 125.981 120.400 0.113 0.000 2.118 205 K HA 0.414 4.734 4.320 -0.000 0.000 0.254 205 K C -2.237 174.434 176.600 0.117 0.000 0.961 205 K CA -1.889 54.477 56.287 0.131 0.000 0.876 205 K CB 1.471 34.094 32.500 0.205 0.000 1.077 205 K HN 0.577 nan 8.250 nan 0.000 0.440 206 P HA 0.322 nan 4.420 nan 0.000 0.278 206 P C -2.601 174.747 177.300 0.080 0.000 1.266 206 P CA -1.725 61.419 63.100 0.073 0.000 0.807 206 P CB -0.280 31.442 31.700 0.037 0.000 1.094 207 P HA 0.165 nan 4.420 nan 0.000 0.267 207 P C 0.060 177.375 177.300 0.025 0.000 1.200 207 P CA 0.299 63.426 63.100 0.045 0.000 0.772 207 P CB 0.200 31.932 31.700 0.053 0.000 0.855 208 M N 3.779 123.384 119.600 0.008 0.000 2.184 208 M HA 0.117 4.597 4.480 -0.000 0.000 0.351 208 M C 0.061 176.361 176.300 -0.001 0.000 1.395 208 M CA 0.238 55.541 55.300 0.006 0.000 1.117 208 M CB 0.090 32.692 32.600 0.004 0.000 1.708 208 M HN 0.369 nan 8.290 nan 0.000 0.468 209 D N 0.000 120.398 120.400 -0.003 0.000 6.856 209 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 209 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 209 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683