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 2wju_1_F DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYSN IRGRMESIRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKEKAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPF TQPEEQDAKL ALIQEKTKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEESRKIFR 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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.060 52.037 0.038 0.000 0.836 2 A CB 0.000 19.030 19.000 0.050 0.000 0.831 3 E N 1.343 121.572 120.200 0.048 0.000 1.932 3 E HA 0.362 4.712 4.350 -0.001 0.000 0.259 3 E C -0.387 176.255 176.600 0.071 0.000 1.099 3 E CA -0.012 56.418 56.400 0.051 0.000 0.970 3 E CB -0.423 29.303 29.700 0.043 0.000 1.143 3 E HN 0.408 nan 8.360 nan 0.000 0.441 4 K N 3.417 123.861 120.400 0.075 0.000 2.380 4 K HA 0.125 4.445 4.320 -0.001 0.000 0.267 4 K C -2.061 174.609 176.600 0.116 0.000 0.990 4 K CA -1.381 54.967 56.287 0.102 0.000 0.946 4 K CB -0.152 32.404 32.500 0.093 0.000 0.937 4 K HN 0.295 nan 8.250 nan 0.000 0.491 5 P HA -0.058 nan 4.420 nan 0.000 0.269 5 P C -1.001 176.378 177.300 0.132 0.000 1.211 5 P CA 0.208 63.386 63.100 0.131 0.000 0.781 5 P CB 0.439 32.214 31.700 0.124 0.000 0.877 6 K N 2.034 122.499 120.400 0.108 0.000 2.604 6 K HA 0.351 4.671 4.320 -0.001 0.000 0.247 6 K C -1.045 175.593 176.600 0.064 0.000 0.956 6 K CA -0.400 55.934 56.287 0.079 0.000 0.896 6 K CB 0.605 33.172 32.500 0.111 0.000 1.131 6 K HN 0.384 nan 8.250 nan 0.000 0.440 7 L N 5.145 126.350 121.223 -0.031 0.000 2.260 7 L HA 0.295 4.635 4.340 -0.001 0.000 0.289 7 L C -0.002 176.826 176.870 -0.071 0.000 1.057 7 L CA -0.528 54.300 54.840 -0.020 0.000 0.811 7 L CB 0.504 42.520 42.059 -0.070 0.000 1.184 7 L HN 0.479 nan 8.230 nan 0.000 0.429 8 H N 4.577 123.717 119.070 0.116 0.000 2.641 8 H HA 0.408 4.964 4.556 -0.001 0.000 0.295 8 H C -1.219 174.309 175.328 0.332 0.000 1.070 8 H CA -0.177 55.978 56.048 0.179 0.000 1.257 8 H CB 1.318 31.187 29.762 0.177 0.000 1.393 8 H HN 0.489 nan 8.280 nan 0.000 0.464 9 Y N 0.485 120.917 120.300 0.219 0.000 2.814 9 Y HA 0.051 4.601 4.550 -0.001 0.000 0.348 9 Y C -0.533 175.565 175.900 0.330 0.000 1.245 9 Y CA -0.942 57.326 58.100 0.281 0.000 1.086 9 Y CB 1.020 39.631 38.460 0.252 0.000 1.373 9 Y HN 0.547 nan 8.280 nan 0.000 0.451 10 S N 0.848 116.544 115.700 -0.006 0.000 2.624 10 S HA 0.127 4.596 4.470 -0.001 0.000 0.263 10 S C 0.648 175.437 174.600 0.315 0.000 1.287 10 S CA -0.347 57.910 58.200 0.095 0.000 0.990 10 S CB 0.522 63.663 63.200 -0.098 0.000 0.950 10 S HN 0.751 nan 8.310 nan 0.000 0.561 11 N N 0.385 119.148 118.700 0.104 0.000 2.617 11 N HA -0.002 4.737 4.740 -0.001 0.000 0.198 11 N C 0.178 175.711 175.510 0.038 0.000 1.317 11 N CA 0.041 52.991 53.050 -0.166 0.000 0.892 11 N CB -0.539 37.668 38.487 -0.467 0.000 1.041 11 N HN 0.706 nan 8.380 nan 0.000 0.450 12 I N -3.747 116.964 120.570 0.235 0.000 2.982 12 I HA 0.356 4.525 4.170 -0.001 0.000 0.312 12 I C 1.347 177.686 176.117 0.370 0.000 1.041 12 I CA -1.108 60.350 61.300 0.263 0.000 1.053 12 I CB 1.442 39.604 38.000 0.270 0.000 1.248 12 I HN -0.296 nan 8.210 nan 0.000 0.471 13 R N 1.986 122.660 120.500 0.290 0.000 2.151 13 R HA 0.072 4.412 4.340 -0.001 0.000 0.220 13 R C 1.373 177.849 176.300 0.294 0.000 1.120 13 R CA 1.880 58.141 56.100 0.268 0.000 0.882 13 R CB -1.177 29.226 30.300 0.172 0.000 0.806 13 R HN 1.081 nan 8.270 nan 0.000 0.440 14 G N 0.177 109.161 108.800 0.307 0.000 2.596 14 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.295 14 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.295 14 G C 0.470 175.421 174.900 0.086 0.000 1.240 14 G CA 0.764 46.067 45.100 0.338 0.000 0.985 14 G HN 0.462 nan 8.290 nan 0.000 0.555 15 R N -0.679 119.773 120.500 -0.079 0.000 2.280 15 R HA 0.259 4.599 4.340 -0.001 0.000 0.195 15 R C 2.474 178.559 176.300 -0.358 0.000 0.935 15 R CA 0.970 56.946 56.100 -0.207 0.000 1.033 15 R CB -0.069 30.137 30.300 -0.156 0.000 0.964 15 R HN 0.401 nan 8.270 nan 0.000 0.489 16 M N 1.057 120.269 119.600 -0.646 0.000 2.388 16 M HA -0.025 4.455 4.480 -0.001 0.000 0.265 16 M C 1.809 178.043 176.300 -0.110 0.000 1.088 16 M CA 1.479 56.511 55.300 -0.447 0.000 1.134 16 M CB 0.120 32.381 32.600 -0.564 0.000 1.384 16 M HN -0.148 nan 8.290 nan 0.000 0.447 17 E N -0.205 120.008 120.200 0.021 0.000 2.130 17 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 17 E C 1.850 178.626 176.600 0.295 0.000 0.998 17 E CA 1.890 58.432 56.400 0.238 0.000 0.806 17 E CB -0.294 29.600 29.700 0.323 0.000 0.738 17 E HN 0.628 nan 8.360 nan 0.000 0.459 18 S N -1.076 114.705 115.700 0.135 0.000 2.489 18 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 18 S C 1.955 176.617 174.600 0.103 0.000 0.995 18 S CA 0.492 58.758 58.200 0.110 0.000 0.934 18 S CB -0.272 62.897 63.200 -0.052 0.000 0.771 18 S HN 0.304 nan 8.310 nan 0.000 0.522 19 I N 1.364 121.944 120.570 0.016 0.000 2.406 19 I HA -0.010 4.160 4.170 -0.001 0.000 0.249 19 I C 2.931 178.964 176.117 -0.141 0.000 1.122 19 I CA 0.668 61.932 61.300 -0.060 0.000 1.431 19 I CB -0.151 37.778 38.000 -0.118 0.000 1.087 19 I HN 0.200 nan 8.210 nan 0.000 0.424 20 R N -0.239 120.199 120.500 -0.103 0.000 2.083 20 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 20 R C 2.111 178.222 176.300 -0.315 0.000 1.137 20 R CA 1.930 57.953 56.100 -0.129 0.000 0.951 20 R CB -0.510 29.939 30.300 0.248 0.000 0.851 20 R HN 0.312 nan 8.270 nan 0.000 0.434 21 W N 0.816 121.896 121.300 -0.367 0.000 2.333 21 W HA -0.188 4.471 4.660 -0.001 0.000 0.316 21 W C 2.131 178.411 176.519 -0.398 0.000 1.215 21 W CA 0.967 57.992 57.345 -0.533 0.000 1.278 21 W CB -0.699 28.680 29.460 -0.134 0.000 1.154 21 W HN 0.068 nan 8.180 nan 0.000 0.486 22 L N -0.135 121.109 121.223 0.034 0.000 2.017 22 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 22 L C 2.233 179.035 176.870 -0.113 0.000 1.073 22 L CA 1.796 56.623 54.840 -0.022 0.000 0.745 22 L CB -1.123 40.962 42.059 0.043 0.000 0.894 22 L HN -0.026 nan 8.230 nan 0.000 0.432 23 L N -0.843 120.298 121.223 -0.138 0.000 2.079 23 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 23 L C 2.569 179.356 176.870 -0.137 0.000 1.081 23 L CA 1.222 55.978 54.840 -0.140 0.000 0.752 23 L CB -0.756 41.223 42.059 -0.133 0.000 0.896 23 L HN 0.400 nan 8.230 nan 0.000 0.433 24 A N -0.405 122.286 122.820 -0.215 0.000 1.929 24 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 24 A C 2.503 179.952 177.584 -0.224 0.000 1.176 24 A CA 1.361 53.239 52.037 -0.266 0.000 0.628 24 A CB -0.561 18.024 19.000 -0.692 0.000 0.816 24 A HN 0.381 nan 8.150 nan 0.000 0.444 25 A N -0.019 122.669 122.820 -0.221 0.000 1.930 25 A HA 0.197 4.517 4.320 -0.001 0.000 0.217 25 A C 2.422 179.932 177.584 -0.123 0.000 1.175 25 A CA 1.829 53.790 52.037 -0.126 0.000 0.627 25 A CB -0.891 18.068 19.000 -0.068 0.000 0.815 25 A HN 1.034 nan 8.150 nan 0.000 0.443 26 A N -1.425 121.292 122.820 -0.173 0.000 2.070 26 A HA 0.332 4.651 4.320 -0.001 0.000 0.220 26 A C 1.802 179.237 177.584 -0.248 0.000 1.159 26 A CA 1.524 53.419 52.037 -0.237 0.000 0.656 26 A CB -1.023 17.715 19.000 -0.437 0.000 0.800 26 A HN 2.045 nan 8.150 nan 0.000 0.453 27 G N -1.785 106.894 108.800 -0.202 0.000 2.325 27 G HA2 0.002 3.961 3.960 -0.001 0.000 0.248 27 G HA3 0.002 3.961 3.960 -0.001 0.000 0.248 27 G C -0.347 174.449 174.900 -0.173 0.000 1.108 27 G CA -0.029 44.982 45.100 -0.149 0.000 0.881 27 G HN 1.043 nan 8.290 nan 0.000 0.494 28 V N 0.454 120.263 119.914 -0.175 0.000 2.569 28 V HA 0.532 4.652 4.120 -0.001 0.000 0.301 28 V C -0.100 175.998 176.094 0.006 0.000 1.044 28 V CA -1.204 61.014 62.300 -0.138 0.000 0.874 28 V CB 1.910 33.549 31.823 -0.307 0.000 1.002 28 V HN 0.368 nan 8.190 nan 0.000 0.424 29 E N 3.774 123.969 120.200 -0.008 0.000 2.283 29 E HA 0.697 5.047 4.350 -0.001 0.000 0.267 29 E C -0.940 175.693 176.600 0.055 0.000 1.045 29 E CA -0.150 56.203 56.400 -0.078 0.000 0.884 29 E CB 2.316 31.942 29.700 -0.123 0.000 1.106 29 E HN 0.562 nan 8.360 nan 0.000 0.408 30 F N -2.089 117.853 119.950 -0.014 0.000 2.693 30 F HA 0.497 5.024 4.527 -0.001 0.000 0.309 30 F C -0.422 175.365 175.800 -0.022 0.000 1.129 30 F CA -1.120 56.874 58.000 -0.010 0.000 0.948 30 F CB 0.838 39.834 39.000 -0.006 0.000 1.315 30 F HN 0.178 nan 8.300 nan 0.000 0.447 31 E N 0.271 120.596 120.200 0.208 0.000 2.250 31 E HA 0.538 4.888 4.350 -0.001 0.000 0.265 31 E C -1.373 175.271 176.600 0.073 0.000 1.033 31 E CA -1.069 55.370 56.400 0.066 0.000 0.888 31 E CB 1.804 31.507 29.700 0.004 0.000 1.151 31 E HN 0.633 nan 8.360 nan 0.000 0.412 32 E N 1.268 121.370 120.200 -0.165 0.000 2.283 32 E HA 0.144 4.494 4.350 -0.001 0.000 0.258 32 E C -1.241 174.937 176.600 -0.703 0.000 0.893 32 E CA -0.639 55.483 56.400 -0.464 0.000 0.798 32 E CB 1.612 30.887 29.700 -0.707 0.000 1.242 32 E HN 0.093 nan 8.360 nan 0.000 0.414 33 K N 3.556 123.632 120.400 -0.540 0.000 2.183 33 K HA 0.197 4.517 4.320 -0.001 0.000 0.272 33 K C -1.147 175.296 176.600 -0.262 0.000 1.113 33 K CA -0.230 55.819 56.287 -0.397 0.000 0.949 33 K CB -0.153 32.080 32.500 -0.445 0.000 1.365 33 K HN 0.191 nan 8.250 nan 0.000 0.420 34 F N 4.480 124.443 119.950 0.021 0.000 2.495 34 F HA 0.144 4.670 4.527 -0.001 0.000 0.365 34 F C 0.765 176.584 175.800 0.031 0.000 1.090 34 F CA -0.715 57.314 58.000 0.049 0.000 1.235 34 F CB 0.305 39.336 39.000 0.051 0.000 1.119 34 F HN 0.261 nan 8.300 nan 0.000 0.562 35 I N 4.694 125.400 120.570 0.227 0.000 2.406 35 I HA 0.023 4.192 4.170 -0.001 0.000 0.293 35 I C 1.170 177.311 176.117 0.039 0.000 1.101 35 I CA -0.052 61.305 61.300 0.095 0.000 1.334 35 I CB 0.434 38.456 38.000 0.036 0.000 1.421 35 I HN 0.590 nan 8.210 nan 0.000 0.513 36 K N 4.098 124.519 120.400 0.035 0.000 2.001 36 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 36 K C 0.776 177.349 176.600 -0.044 0.000 1.048 36 K CA 1.019 57.309 56.287 0.005 0.000 0.932 36 K CB 0.128 32.638 32.500 0.016 0.000 0.715 36 K HN 0.808 nan 8.250 nan 0.000 0.437 37 S N -2.933 112.735 115.700 -0.055 0.000 2.705 37 S HA 0.641 5.111 4.470 -0.001 0.000 0.280 37 S C 0.798 175.341 174.600 -0.096 0.000 1.174 37 S CA -0.458 57.690 58.200 -0.086 0.000 0.823 37 S CB 1.175 64.340 63.200 -0.059 0.000 1.162 37 S HN 0.034 nan 8.310 nan 0.000 0.487 38 A N 0.628 123.386 122.820 -0.102 0.000 1.948 38 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 38 A C 1.687 179.251 177.584 -0.033 0.000 1.177 38 A CA 2.264 54.257 52.037 -0.074 0.000 0.636 38 A CB -1.253 17.720 19.000 -0.046 0.000 0.815 38 A HN 0.865 nan 8.150 nan 0.000 0.449 39 E N 0.464 120.646 120.200 -0.030 0.000 2.274 39 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 39 E C 1.194 177.780 176.600 -0.022 0.000 0.996 39 E CA 1.054 57.442 56.400 -0.020 0.000 0.840 39 E CB -0.140 29.549 29.700 -0.018 0.000 0.772 39 E HN 0.647 nan 8.360 nan 0.000 0.491 40 D N -0.049 120.337 120.400 -0.023 0.000 2.289 40 D HA -0.048 4.592 4.640 -0.001 0.000 0.207 40 D C 1.711 178.006 176.300 -0.008 0.000 0.966 40 D CA 0.357 54.347 54.000 -0.016 0.000 0.868 40 D CB 0.243 41.040 40.800 -0.004 0.000 0.943 40 D HN 0.142 nan 8.370 nan 0.000 0.514 41 L N 1.196 122.418 121.223 -0.002 0.000 2.127 41 L HA -0.023 4.316 4.340 -0.001 0.000 0.203 41 L C 1.443 178.321 176.870 0.013 0.000 1.080 41 L CA 1.575 56.433 54.840 0.030 0.000 0.768 41 L CB -0.242 41.851 42.059 0.058 0.000 0.924 41 L HN -0.277 nan 8.230 nan 0.000 0.444 42 D N 0.027 120.429 120.400 0.003 0.000 2.221 42 D HA -0.228 4.412 4.640 -0.001 0.000 0.204 42 D C 2.034 178.315 176.300 -0.032 0.000 0.982 42 D CA 0.969 54.967 54.000 -0.003 0.000 0.857 42 D CB 0.022 40.820 40.800 -0.002 0.000 0.934 42 D HN 0.389 nan 8.370 nan 0.000 0.475 43 K N 0.273 120.639 120.400 -0.056 0.000 2.057 43 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 43 K C 2.226 178.711 176.600 -0.191 0.000 1.050 43 K CA 0.520 56.744 56.287 -0.106 0.000 0.935 43 K CB -0.020 32.415 32.500 -0.110 0.000 0.715 43 K HN 0.134 nan 8.250 nan 0.000 0.439 44 L N 0.409 121.517 121.223 -0.191 0.000 2.005 44 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 44 L C 2.603 179.426 176.870 -0.079 0.000 1.072 44 L CA 1.247 55.931 54.840 -0.259 0.000 0.744 44 L CB -0.546 41.453 42.059 -0.101 0.000 0.895 44 L HN 0.164 nan 8.230 nan 0.000 0.433 45 R N 0.365 120.854 120.500 -0.018 0.000 2.132 45 R HA -0.195 4.145 4.340 -0.001 0.000 0.233 45 R C 2.026 178.328 176.300 0.003 0.000 1.125 45 R CA 1.905 58.012 56.100 0.013 0.000 0.914 45 R CB -0.712 29.600 30.300 0.020 0.000 0.845 45 R HN 0.413 nan 8.270 nan 0.000 0.431 46 N N 0.724 119.414 118.700 -0.016 0.000 2.443 46 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 46 N C 0.509 176.013 175.510 -0.010 0.000 1.037 46 N CA 1.073 54.115 53.050 -0.013 0.000 0.896 46 N CB -0.128 38.348 38.487 -0.019 0.000 0.959 46 N HN 0.249 nan 8.380 nan 0.000 0.442 47 D N -0.560 119.824 120.400 -0.027 0.000 2.339 47 D HA 0.131 4.770 4.640 -0.001 0.000 0.217 47 D C 1.107 177.517 176.300 0.184 0.000 1.050 47 D CA 0.247 54.264 54.000 0.029 0.000 0.856 47 D CB -0.058 40.640 40.800 -0.170 0.000 0.922 47 D HN 0.263 nan 8.370 nan 0.000 0.518 48 G N 0.317 109.193 108.800 0.126 0.000 2.147 48 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.244 48 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.244 48 G C 0.697 175.678 174.900 0.135 0.000 1.005 48 G CA 0.209 45.366 45.100 0.096 0.000 0.713 48 G HN 0.283 nan 8.290 nan 0.000 0.515 49 Y N -0.361 119.894 120.300 -0.075 0.000 2.337 49 Y HA 0.322 4.872 4.550 -0.001 0.000 0.293 49 Y C 1.868 177.704 175.900 -0.106 0.000 1.123 49 Y CA 0.979 59.017 58.100 -0.104 0.000 1.201 49 Y CB 0.221 38.602 38.460 -0.132 0.000 1.011 49 Y HN 0.370 nan 8.280 nan 0.000 0.545 50 L N -0.442 120.827 121.223 0.076 0.000 2.325 50 L HA 0.294 4.634 4.340 -0.001 0.000 0.281 50 L C 1.101 177.927 176.870 -0.073 0.000 1.004 50 L CA -0.286 54.562 54.840 0.014 0.000 0.823 50 L CB 1.705 43.802 42.059 0.063 0.000 1.236 50 L HN 0.025 nan 8.230 nan 0.000 0.415 51 M N 2.040 121.522 119.600 -0.197 0.000 2.132 51 M HA -0.032 4.448 4.480 -0.001 0.000 0.263 51 M C 0.549 176.510 176.300 -0.566 0.000 1.065 51 M CA 2.186 57.205 55.300 -0.468 0.000 1.122 51 M CB 0.214 32.361 32.600 -0.755 0.000 1.365 51 M HN 0.558 nan 8.290 nan 0.000 0.411 52 F N 0.543 120.494 119.950 0.001 0.000 2.647 52 F HA 0.245 4.771 4.527 -0.001 0.000 0.300 52 F C 0.343 176.145 175.800 0.002 0.000 1.106 52 F CA -0.444 57.554 58.000 -0.003 0.000 1.313 52 F CB 0.174 39.167 39.000 -0.013 0.000 1.007 52 F HN 0.190 nan 8.300 nan 0.000 0.536 53 Q N -0.225 119.635 119.800 0.101 0.000 2.503 53 Q HA -0.239 4.101 4.340 -0.001 0.000 0.267 53 Q C -0.517 175.543 176.000 0.100 0.000 1.030 53 Q CA 0.674 56.527 55.803 0.083 0.000 1.041 53 Q CB -2.443 26.337 28.738 0.071 0.000 1.406 53 Q HN 0.580 nan 8.270 nan 0.000 0.524 54 Q N -0.421 119.450 119.800 0.119 0.000 2.359 54 Q HA 0.707 5.047 4.340 -0.001 0.000 0.274 54 Q C -0.155 175.925 176.000 0.132 0.000 1.074 54 Q CA -0.613 55.253 55.803 0.105 0.000 0.810 54 Q CB 2.854 31.634 28.738 0.070 0.000 1.342 54 Q HN 0.156 nan 8.270 nan 0.000 0.427 55 V N -1.326 118.686 119.914 0.164 0.000 2.966 55 V HA 0.675 4.795 4.120 -0.001 0.000 0.317 55 V C -2.527 173.728 176.094 0.268 0.000 1.070 55 V CA -2.545 59.911 62.300 0.260 0.000 1.008 55 V CB 0.689 32.750 31.823 0.397 0.000 1.070 55 V HN 0.585 nan 8.190 nan 0.000 0.457 56 P HA 0.220 nan 4.420 nan 0.000 0.265 56 P C -0.622 176.771 177.300 0.155 0.000 1.193 56 P CA 0.165 63.365 63.100 0.167 0.000 0.765 56 P CB 0.221 31.876 31.700 -0.074 0.000 0.823 57 M N 3.734 123.454 119.600 0.201 0.000 2.326 57 M HA 0.369 4.848 4.480 -0.001 0.000 0.306 57 M C -1.776 174.626 176.300 0.169 0.000 1.054 57 M CA -0.864 54.520 55.300 0.139 0.000 0.922 57 M CB 2.112 34.770 32.600 0.097 0.000 1.632 57 M HN -0.010 nan 8.290 nan 0.000 0.436 58 V N 4.342 124.313 119.914 0.094 0.000 2.495 58 V HA 0.415 4.535 4.120 -0.001 0.000 0.298 58 V C -0.372 175.759 176.094 0.062 0.000 1.031 58 V CA -0.718 61.641 62.300 0.100 0.000 0.871 58 V CB 2.023 33.873 31.823 0.046 0.000 0.988 58 V HN 0.773 nan 8.190 nan 0.000 0.432 59 E N 4.751 125.014 120.200 0.104 0.000 2.014 59 E HA 0.559 4.908 4.350 -0.001 0.000 0.275 59 E C -0.855 175.774 176.600 0.048 0.000 0.997 59 E CA -0.091 56.333 56.400 0.040 0.000 0.804 59 E CB 1.737 31.478 29.700 0.069 0.000 1.090 59 E HN 0.561 nan 8.360 nan 0.000 0.401 60 I N 2.199 122.779 120.570 0.017 0.000 2.656 60 I HA 0.150 4.320 4.170 -0.001 0.000 0.292 60 I C -0.990 175.131 176.117 0.008 0.000 1.144 60 I CA -0.451 60.881 61.300 0.053 0.000 1.038 60 I CB 1.631 39.704 38.000 0.122 0.000 1.244 60 I HN 0.354 nan 8.210 nan 0.000 0.420 61 D N 5.277 125.704 120.400 0.044 0.000 2.882 61 D HA -0.195 4.445 4.640 -0.001 0.000 0.229 61 D C 0.863 177.147 176.300 -0.027 0.000 1.167 61 D CA 1.881 55.899 54.000 0.030 0.000 0.759 61 D CB -1.101 39.752 40.800 0.089 0.000 1.088 61 D HN 1.219 nan 8.370 nan 0.000 0.425 62 G N -1.896 106.880 108.800 -0.040 0.000 2.254 62 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.225 62 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.225 62 G C 0.346 175.188 174.900 -0.097 0.000 1.003 62 G CA 0.222 45.285 45.100 -0.061 0.000 0.622 62 G HN 0.393 nan 8.290 nan 0.000 0.507 63 M N 0.832 120.358 119.600 -0.123 0.000 2.277 63 M HA 0.449 4.929 4.480 -0.001 0.000 0.350 63 M C 0.279 176.494 176.300 -0.142 0.000 1.180 63 M CA -0.063 55.147 55.300 -0.150 0.000 1.103 63 M CB 1.342 33.818 32.600 -0.207 0.000 1.577 63 M HN -0.039 nan 8.290 nan 0.000 0.459 64 K N 3.713 124.018 120.400 -0.158 0.000 2.265 64 K HA 0.387 4.707 4.320 -0.001 0.000 0.242 64 K C -1.063 175.466 176.600 -0.117 0.000 1.137 64 K CA -0.149 56.039 56.287 -0.164 0.000 1.082 64 K CB -0.039 32.311 32.500 -0.251 0.000 1.731 64 K HN 0.605 nan 8.250 nan 0.000 0.392 65 L N 3.325 124.495 121.223 -0.089 0.000 2.410 65 L HA 0.124 4.464 4.340 -0.001 0.000 0.273 65 L C 0.464 177.329 176.870 -0.008 0.000 1.144 65 L CA -0.456 54.349 54.840 -0.059 0.000 0.863 65 L CB 0.449 42.467 42.059 -0.069 0.000 1.140 65 L HN 0.214 nan 8.230 nan 0.000 0.463 66 V N 0.983 120.910 119.914 0.021 0.000 3.177 66 V HA 0.594 4.713 4.120 -0.001 0.000 0.319 66 V C -0.644 175.510 176.094 0.100 0.000 1.125 66 V CA -0.816 61.530 62.300 0.076 0.000 1.029 66 V CB 1.732 33.624 31.823 0.116 0.000 1.119 66 V HN 0.807 nan 8.190 nan 0.000 0.452 67 Q N 0.346 120.203 119.800 0.095 0.000 2.212 67 Q HA -0.127 4.212 4.340 -0.001 0.000 0.304 67 Q C 0.921 176.932 176.000 0.017 0.000 1.070 67 Q CA 0.817 56.651 55.803 0.053 0.000 0.679 67 Q CB -1.790 26.990 28.738 0.071 0.000 0.830 67 Q HN 1.218 nan 8.270 nan 0.000 0.321 68 T N 1.202 115.747 114.554 -0.015 0.000 2.653 68 T HA -0.291 4.058 4.350 -0.001 0.000 0.267 68 T C 1.675 176.359 174.700 -0.026 0.000 1.037 68 T CA 2.121 64.197 62.100 -0.040 0.000 1.159 68 T CB -0.002 68.819 68.868 -0.077 0.000 0.859 68 T HN 0.440 nan 8.240 nan 0.000 0.449 69 R N 0.448 120.936 120.500 -0.020 0.000 2.115 69 R HA 0.140 4.480 4.340 -0.001 0.000 0.226 69 R C 2.849 179.175 176.300 0.044 0.000 1.100 69 R CA 0.988 57.087 56.100 -0.001 0.000 0.980 69 R CB -0.372 29.926 30.300 -0.003 0.000 0.875 69 R HN 0.420 nan 8.270 nan 0.000 0.445 70 A N 1.476 124.326 122.820 0.050 0.000 1.855 70 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 70 A C 2.113 179.758 177.584 0.103 0.000 1.191 70 A CA 1.144 53.228 52.037 0.077 0.000 0.613 70 A CB -0.508 18.529 19.000 0.062 0.000 0.829 70 A HN 0.143 nan 8.150 nan 0.000 0.442 71 I N -0.249 120.366 120.570 0.074 0.000 2.113 71 I HA -0.335 3.835 4.170 -0.001 0.000 0.242 71 I C 2.499 178.688 176.117 0.121 0.000 1.064 71 I CA 1.600 62.954 61.300 0.090 0.000 1.320 71 I CB -0.475 37.548 38.000 0.038 0.000 1.028 71 I HN 0.302 nan 8.210 nan 0.000 0.406 72 L N 0.244 121.508 121.223 0.069 0.000 2.046 72 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 72 L C 2.369 179.278 176.870 0.065 0.000 1.077 72 L CA 1.360 56.234 54.840 0.058 0.000 0.747 72 L CB -0.728 41.338 42.059 0.012 0.000 0.896 72 L HN 0.317 nan 8.230 nan 0.000 0.432 73 N N -0.769 117.994 118.700 0.104 0.000 2.104 73 N HA -0.246 4.494 4.740 -0.001 0.000 0.190 73 N C 1.655 177.318 175.510 0.254 0.000 1.024 73 N CA 1.326 54.500 53.050 0.207 0.000 0.853 73 N CB -0.468 38.200 38.487 0.301 0.000 1.008 73 N HN 0.299 nan 8.380 nan 0.000 0.424 74 Y N 1.507 121.869 120.300 0.104 0.000 2.070 74 Y HA -0.080 4.469 4.550 -0.001 0.000 0.279 74 Y C 2.224 178.162 175.900 0.064 0.000 1.134 74 Y CA 1.398 59.540 58.100 0.071 0.000 1.113 74 Y CB -0.637 37.846 38.460 0.038 0.000 0.981 74 Y HN -0.035 nan 8.280 nan 0.000 0.487 75 I N 0.303 120.930 120.570 0.094 0.000 2.185 75 I HA -0.438 3.732 4.170 -0.001 0.000 0.246 75 I C 2.584 178.740 176.117 0.066 0.000 1.088 75 I CA 1.581 62.933 61.300 0.086 0.000 1.347 75 I CB -0.755 37.337 38.000 0.154 0.000 1.041 75 I HN 0.392 nan 8.210 nan 0.000 0.415 76 A N -0.768 122.069 122.820 0.028 0.000 1.969 76 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 76 A C 2.465 180.081 177.584 0.054 0.000 1.169 76 A CA 1.977 54.017 52.037 0.005 0.000 0.635 76 A CB -0.476 18.429 19.000 -0.158 0.000 0.810 76 A HN 0.366 nan 8.150 nan 0.000 0.445 77 S N -0.991 114.736 115.700 0.045 0.000 2.388 77 S HA -0.037 4.433 4.470 -0.001 0.000 0.223 77 S C 1.995 176.479 174.600 -0.193 0.000 1.034 77 S CA 1.044 59.243 58.200 -0.001 0.000 0.963 77 S CB -0.155 63.045 63.200 -0.001 0.000 0.827 77 S HN 0.606 nan 8.310 nan 0.000 0.481 78 K N -0.122 120.020 120.400 -0.431 0.000 2.152 78 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 78 K C 0.171 176.371 176.600 -0.667 0.000 1.048 78 K CA 1.294 57.178 56.287 -0.671 0.000 0.933 78 K CB -0.057 31.821 32.500 -1.037 0.000 0.721 78 K HN 0.415 nan 8.250 nan 0.000 0.447 79 Y N 0.345 120.572 120.300 -0.122 0.000 2.720 79 Y HA 0.224 4.774 4.550 -0.001 0.000 0.268 79 Y C -0.590 175.271 175.900 -0.065 0.000 1.142 79 Y CA -0.689 57.363 58.100 -0.081 0.000 1.193 79 Y CB -0.268 38.148 38.460 -0.073 0.000 1.176 79 Y HN 0.130 nan 8.280 nan 0.000 0.542 80 N N 0.539 119.253 118.700 0.024 0.000 2.714 80 N HA -0.223 4.516 4.740 -0.001 0.000 0.253 80 N C -0.234 175.286 175.510 0.017 0.000 1.024 80 N CA 0.501 53.559 53.050 0.013 0.000 0.726 80 N CB -1.354 37.131 38.487 -0.004 0.000 0.908 80 N HN 0.419 nan 8.380 nan 0.000 0.542 81 L N -0.813 120.430 121.223 0.032 0.000 3.014 81 L HA 0.208 4.548 4.340 -0.001 0.000 0.263 81 L C 0.225 177.106 176.870 0.018 0.000 1.207 81 L CA -0.072 54.762 54.840 -0.011 0.000 1.017 81 L CB 0.266 42.293 42.059 -0.052 0.000 1.360 81 L HN 0.302 nan 8.230 nan 0.000 0.560 82 Y N 1.017 121.288 120.300 -0.048 0.000 2.716 82 Y HA 0.521 5.071 4.550 -0.001 0.000 0.260 82 Y C 0.898 176.773 175.900 -0.042 0.000 1.141 82 Y CA -0.640 57.437 58.100 -0.039 0.000 1.168 82 Y CB 0.223 38.663 38.460 -0.033 0.000 1.189 82 Y HN 0.133 nan 8.280 nan 0.000 0.549 83 G N 1.468 110.349 108.800 0.135 0.000 2.758 83 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.686 83 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.686 83 G C 0.725 175.630 174.900 0.007 0.000 1.389 83 G CA -0.105 45.026 45.100 0.053 0.000 0.845 83 G HN 0.401 nan 8.290 nan 0.000 0.572 84 K N -0.341 120.051 120.400 -0.012 0.000 2.314 84 K HA 0.226 4.546 4.320 -0.001 0.000 0.198 84 K C 0.378 176.956 176.600 -0.037 0.000 1.045 84 K CA 1.460 57.732 56.287 -0.025 0.000 0.988 84 K CB 0.287 32.774 32.500 -0.022 0.000 0.783 84 K HN 0.829 nan 8.250 nan 0.000 0.484 85 D N -0.059 120.315 120.400 -0.042 0.000 2.643 85 D HA 0.067 4.707 4.640 -0.001 0.000 0.283 85 D C 0.932 177.191 176.300 -0.068 0.000 1.242 85 D CA -0.800 53.168 54.000 -0.053 0.000 0.863 85 D CB 0.321 41.099 40.800 -0.037 0.000 1.382 85 D HN 0.030 nan 8.370 nan 0.000 0.444 86 I N -2.179 118.347 120.570 -0.073 0.000 2.454 86 I HA -0.123 4.046 4.170 -0.001 0.000 0.254 86 I C 1.656 177.738 176.117 -0.058 0.000 1.156 86 I CA 0.782 62.032 61.300 -0.083 0.000 1.433 86 I CB -0.260 37.696 38.000 -0.073 0.000 1.082 86 I HN 0.156 nan 8.210 nan 0.000 0.432 87 K N 1.170 121.547 120.400 -0.040 0.000 2.057 87 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 87 K C 2.070 178.652 176.600 -0.030 0.000 1.050 87 K CA 1.726 57.997 56.287 -0.028 0.000 0.935 87 K CB -0.128 32.364 32.500 -0.015 0.000 0.715 87 K HN 0.518 nan 8.250 nan 0.000 0.439 88 E N 0.713 120.896 120.200 -0.028 0.000 2.106 88 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 88 E C 1.884 178.471 176.600 -0.020 0.000 0.984 88 E CA 0.854 57.242 56.400 -0.021 0.000 0.806 88 E CB 0.155 29.852 29.700 -0.006 0.000 0.750 88 E HN 0.202 nan 8.360 nan 0.000 0.458 89 K N 0.456 120.839 120.400 -0.028 0.000 2.103 89 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 89 K C 2.149 178.762 176.600 0.022 0.000 1.048 89 K CA 1.062 57.345 56.287 -0.006 0.000 0.930 89 K CB -0.132 32.241 32.500 -0.212 0.000 0.716 89 K HN 0.043 nan 8.250 nan 0.000 0.444 90 A N 1.656 124.457 122.820 -0.031 0.000 1.898 90 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 90 A C 2.194 179.717 177.584 -0.102 0.000 1.181 90 A CA 1.027 53.043 52.037 -0.035 0.000 0.620 90 A CB -0.544 18.437 19.000 -0.032 0.000 0.819 90 A HN 0.133 nan 8.150 nan 0.000 0.442 91 L N -0.553 120.561 121.223 -0.182 0.000 2.017 91 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 91 L C 2.528 178.945 176.870 -0.755 0.000 1.073 91 L CA 1.405 55.953 54.840 -0.487 0.000 0.745 91 L CB -0.587 41.248 42.059 -0.374 0.000 0.894 91 L HN 0.387 nan 8.230 nan 0.000 0.432 92 I N -0.259 120.126 120.570 -0.308 0.000 2.179 92 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 92 I C 2.207 178.324 176.117 0.000 0.000 1.088 92 I CA 1.303 62.536 61.300 -0.110 0.000 1.357 92 I CB -0.426 37.616 38.000 0.069 0.000 1.051 92 I HN 0.271 nan 8.210 nan 0.000 0.409 93 D N 0.519 120.957 120.400 0.063 0.000 2.104 93 D HA -0.240 4.399 4.640 -0.001 0.000 0.194 93 D C 2.084 178.443 176.300 0.098 0.000 0.994 93 D CA 1.423 55.489 54.000 0.110 0.000 0.830 93 D CB -0.277 40.597 40.800 0.124 0.000 0.959 93 D HN 0.293 nan 8.370 nan 0.000 0.452 94 M N -0.275 119.357 119.600 0.053 0.000 2.073 94 M HA -0.273 4.206 4.480 -0.001 0.000 0.258 94 M C 1.928 178.421 176.300 0.322 0.000 1.070 94 M CA 1.521 56.902 55.300 0.136 0.000 1.103 94 M CB -0.142 32.518 32.600 0.100 0.000 1.321 94 M HN -0.023 nan 8.290 nan 0.000 0.405 95 Y N 0.807 121.233 120.300 0.211 0.000 2.114 95 Y HA -0.201 4.348 4.550 -0.001 0.000 0.284 95 Y C 2.389 178.471 175.900 0.304 0.000 1.143 95 Y CA 1.562 59.875 58.100 0.355 0.000 1.135 95 Y CB -1.704 36.962 38.460 0.342 0.000 0.980 95 Y HN 0.527 nan 8.280 nan 0.000 0.499 96 I N -1.985 118.782 120.570 0.329 0.000 2.394 96 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 96 I C 1.936 178.127 176.117 0.123 0.000 1.136 96 I CA 1.619 63.033 61.300 0.190 0.000 1.425 96 I CB -0.422 37.681 38.000 0.171 0.000 1.079 96 I HN -0.080 nan 8.210 nan 0.000 0.425 97 E N 1.799 122.084 120.200 0.142 0.000 2.106 97 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 97 E C 2.340 179.009 176.600 0.116 0.000 0.984 97 E CA 1.397 57.857 56.400 0.099 0.000 0.806 97 E CB -0.531 29.228 29.700 0.098 0.000 0.750 97 E HN 0.694 nan 8.360 nan 0.000 0.458 98 G N 1.223 110.152 108.800 0.216 0.000 2.404 98 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.215 98 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.215 98 G C 1.781 176.719 174.900 0.063 0.000 1.174 98 G CA 0.603 45.855 45.100 0.253 0.000 0.780 98 G HN 0.198 nan 8.290 nan 0.000 0.537 99 I N 1.493 122.171 120.570 0.180 0.000 2.163 99 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 99 I C 3.208 179.259 176.117 -0.110 0.000 1.085 99 I CA 1.196 62.495 61.300 -0.001 0.000 1.347 99 I CB -0.133 37.837 38.000 -0.050 0.000 1.044 99 I HN 0.241 nan 8.210 nan 0.000 0.408 100 A N -0.122 122.651 122.820 -0.078 0.000 2.066 100 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 100 A C 1.822 179.348 177.584 -0.097 0.000 1.157 100 A CA 1.532 53.509 52.037 -0.100 0.000 0.670 100 A CB -0.423 18.520 19.000 -0.096 0.000 0.804 100 A HN 0.318 nan 8.150 nan 0.000 0.453 101 D N -0.281 120.054 120.400 -0.107 0.000 2.077 101 D HA -0.116 4.523 4.640 -0.001 0.000 0.196 101 D C 1.833 178.027 176.300 -0.177 0.000 0.986 101 D CA 1.146 55.085 54.000 -0.102 0.000 0.829 101 D CB -0.455 40.326 40.800 -0.032 0.000 0.983 101 D HN 0.313 nan 8.370 nan 0.000 0.453 102 L N 0.852 121.828 121.223 -0.412 0.000 2.079 102 L HA -0.013 4.326 4.340 -0.001 0.000 0.210 102 L C 2.076 178.853 176.870 -0.155 0.000 1.081 102 L CA 1.972 56.589 54.840 -0.373 0.000 0.752 102 L CB -0.935 40.746 42.059 -0.630 0.000 0.896 102 L HN 0.088 nan 8.230 nan 0.000 0.433 103 G N -1.539 107.186 108.800 -0.125 0.000 2.471 103 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 103 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 103 G C 1.480 176.355 174.900 -0.042 0.000 1.125 103 G CA 0.764 45.834 45.100 -0.051 0.000 0.775 103 G HN 0.487 nan 8.290 nan 0.000 0.548 104 E N 0.137 120.304 120.200 -0.055 0.000 2.112 104 E HA 0.062 4.412 4.350 -0.001 0.000 0.190 104 E C 2.477 179.069 176.600 -0.013 0.000 0.979 104 E CA 0.549 56.928 56.400 -0.036 0.000 0.814 104 E CB -0.228 29.447 29.700 -0.042 0.000 0.762 104 E HN 0.411 nan 8.360 nan 0.000 0.460 105 M N -0.329 119.261 119.600 -0.017 0.000 2.296 105 M HA -0.068 4.411 4.480 -0.001 0.000 0.265 105 M C 1.774 178.081 176.300 0.010 0.000 1.064 105 M CA 1.131 56.433 55.300 0.004 0.000 1.109 105 M CB -0.062 32.540 32.600 0.004 0.000 1.396 105 M HN 0.179 nan 8.290 nan 0.000 0.430 106 I N -0.584 119.985 120.570 -0.002 0.000 2.339 106 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 106 I C 2.242 178.356 176.117 -0.006 0.000 1.096 106 I CA 0.451 61.748 61.300 -0.006 0.000 1.408 106 I CB -0.278 37.720 38.000 -0.003 0.000 1.092 106 I HN 0.202 nan 8.210 nan 0.000 0.423 107 L N 0.841 122.065 121.223 0.002 0.000 2.079 107 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 107 L C 2.017 178.996 176.870 0.182 0.000 1.081 107 L CA 2.005 56.874 54.840 0.049 0.000 0.752 107 L CB -0.394 41.679 42.059 0.024 0.000 0.896 107 L HN 0.166 nan 8.230 nan 0.000 0.433 108 L N -1.323 119.990 121.223 0.149 0.000 2.558 108 L HA -0.007 4.333 4.340 -0.001 0.000 0.225 108 L C 2.120 179.126 176.870 0.227 0.000 1.128 108 L CA -0.118 54.864 54.840 0.236 0.000 0.868 108 L CB -0.277 41.847 42.059 0.108 0.000 1.006 108 L HN 0.312 nan 8.230 nan 0.000 0.454 109 L N 1.713 123.006 121.223 0.117 0.000 2.042 109 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 109 L C -0.362 176.514 176.870 0.009 0.000 1.076 109 L CA 2.051 56.924 54.840 0.054 0.000 0.749 109 L CB -1.275 40.794 42.059 0.017 0.000 0.893 109 L HN 0.111 nan 8.230 nan 0.000 0.432 110 P HA -0.183 nan 4.420 nan 0.000 0.220 110 P C 0.395 177.500 177.300 -0.324 0.000 1.148 110 P CA 1.277 64.216 63.100 -0.269 0.000 0.803 110 P CB -0.239 31.171 31.700 -0.484 0.000 0.782 111 F N 0.993 120.982 119.950 0.066 0.000 2.606 111 F HA 0.269 4.795 4.527 -0.001 0.000 0.347 111 F C 0.637 176.484 175.800 0.079 0.000 1.207 111 F CA -0.022 58.039 58.000 0.102 0.000 1.306 111 F CB -0.527 38.581 39.000 0.180 0.000 1.657 111 F HN -0.240 nan 8.300 nan 0.000 0.606 112 T N -1.171 113.467 114.554 0.140 0.000 2.883 112 T HA 0.309 4.659 4.350 -0.001 0.000 0.301 112 T C -0.471 174.266 174.700 0.062 0.000 1.158 112 T CA -1.021 61.139 62.100 0.100 0.000 1.007 112 T CB 1.858 70.766 68.868 0.067 0.000 1.186 112 T HN 0.139 nan 8.240 nan 0.000 0.499 113 Q N 1.277 121.110 119.800 0.055 0.000 2.373 113 Q HA 0.184 4.524 4.340 -0.001 0.000 0.255 113 Q C -1.538 174.476 176.000 0.023 0.000 0.980 113 Q CA -1.865 53.959 55.803 0.036 0.000 0.882 113 Q CB 0.709 29.468 28.738 0.035 0.000 1.249 113 Q HN 0.327 nan 8.270 nan 0.000 0.438 114 P HA -0.248 nan 4.420 nan 0.000 0.215 114 P C 0.764 178.070 177.300 0.010 0.000 1.153 114 P CA 1.291 64.396 63.100 0.007 0.000 0.853 114 P CB 0.122 31.825 31.700 0.003 0.000 0.788 115 E N 1.177 121.384 120.200 0.012 0.000 2.026 115 E HA -0.253 4.096 4.350 -0.001 0.000 0.206 115 E C 1.244 177.852 176.600 0.012 0.000 1.028 115 E CA 1.614 58.021 56.400 0.011 0.000 0.845 115 E CB -1.391 28.316 29.700 0.012 0.000 0.772 115 E HN 0.381 nan 8.360 nan 0.000 0.462 116 E N 0.663 120.873 120.200 0.016 0.000 2.403 116 E HA 0.015 4.365 4.350 -0.001 0.000 0.187 116 E C 1.826 178.436 176.600 0.017 0.000 1.073 116 E CA -0.198 56.212 56.400 0.016 0.000 0.888 116 E CB 0.126 29.837 29.700 0.019 0.000 1.035 116 E HN 0.326 nan 8.360 nan 0.000 0.471 117 Q N 0.370 120.180 119.800 0.015 0.000 2.291 117 Q HA -0.152 4.188 4.340 -0.001 0.000 0.205 117 Q C 0.822 176.829 176.000 0.011 0.000 0.970 117 Q CA 0.976 56.787 55.803 0.013 0.000 0.876 117 Q CB 0.227 28.971 28.738 0.009 0.000 0.935 117 Q HN 0.302 nan 8.270 nan 0.000 0.455 118 D N 0.446 120.852 120.400 0.010 0.000 2.091 118 D HA -0.102 4.538 4.640 -0.001 0.000 0.199 118 D C 1.712 178.017 176.300 0.009 0.000 0.980 118 D CA 1.380 55.385 54.000 0.008 0.000 0.831 118 D CB -0.241 40.563 40.800 0.007 0.000 0.987 118 D HN 0.212 nan 8.370 nan 0.000 0.460 119 A N 0.820 123.646 122.820 0.010 0.000 1.972 119 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 119 A C 1.992 179.584 177.584 0.013 0.000 1.169 119 A CA 1.355 53.399 52.037 0.011 0.000 0.635 119 A CB -0.353 18.653 19.000 0.011 0.000 0.810 119 A HN 0.069 nan 8.150 nan 0.000 0.446 120 K N -1.044 119.366 120.400 0.015 0.000 1.973 120 K HA -0.118 4.201 4.320 -0.001 0.000 0.212 120 K C 1.936 178.545 176.600 0.015 0.000 1.047 120 K CA 1.430 57.728 56.287 0.018 0.000 0.937 120 K CB -0.510 32.003 32.500 0.022 0.000 0.721 120 K HN 0.373 nan 8.250 nan 0.000 0.440 121 L N 1.305 122.535 121.223 0.012 0.000 2.079 121 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 121 L C 2.111 178.984 176.870 0.006 0.000 1.081 121 L CA 1.805 56.650 54.840 0.009 0.000 0.752 121 L CB -0.873 41.191 42.059 0.008 0.000 0.896 121 L HN 0.179 nan 8.230 nan 0.000 0.433 122 A N -1.634 121.190 122.820 0.007 0.000 2.121 122 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 122 A C 2.205 179.792 177.584 0.005 0.000 1.154 122 A CA 1.490 53.531 52.037 0.006 0.000 0.679 122 A CB -0.537 18.466 19.000 0.006 0.000 0.795 122 A HN 0.452 nan 8.150 nan 0.000 0.458 123 L N -0.878 120.350 121.223 0.008 0.000 2.298 123 L HA 0.197 4.536 4.340 -0.001 0.000 0.209 123 L C 2.098 178.978 176.870 0.016 0.000 1.084 123 L CA 0.743 55.590 54.840 0.012 0.000 0.816 123 L CB -0.111 41.959 42.059 0.018 0.000 0.967 123 L HN 0.369 nan 8.230 nan 0.000 0.460 124 I N -0.822 119.755 120.570 0.011 0.000 2.226 124 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 124 I C 2.255 178.355 176.117 -0.028 0.000 1.100 124 I CA 1.310 62.611 61.300 0.002 0.000 1.374 124 I CB -0.221 37.778 38.000 -0.001 0.000 1.057 124 I HN 0.365 nan 8.210 nan 0.000 0.413 125 Q N 0.292 120.078 119.800 -0.025 0.000 2.083 125 Q HA -0.226 4.113 4.340 -0.001 0.000 0.198 125 Q C 2.149 178.128 176.000 -0.035 0.000 0.969 125 Q CA 1.449 57.228 55.803 -0.038 0.000 0.838 125 Q CB -0.164 28.567 28.738 -0.012 0.000 0.900 125 Q HN 0.465 nan 8.270 nan 0.000 0.436 126 E N 1.049 121.241 120.200 -0.015 0.000 2.021 126 E HA -0.258 4.092 4.350 -0.001 0.000 0.200 126 E C 1.734 178.320 176.600 -0.024 0.000 1.015 126 E CA 1.160 57.553 56.400 -0.012 0.000 0.824 126 E CB 0.150 29.847 29.700 -0.006 0.000 0.762 126 E HN 0.064 nan 8.360 nan 0.000 0.454 127 K N -0.030 120.364 120.400 -0.009 0.000 2.097 127 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 127 K C 2.304 178.908 176.600 0.007 0.000 1.049 127 K CA 1.528 57.816 56.287 0.001 0.000 0.933 127 K CB -0.662 31.924 32.500 0.143 0.000 0.717 127 K HN 0.240 nan 8.250 nan 0.000 0.442 128 T N 1.432 115.954 114.554 -0.054 0.000 2.622 128 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 128 T C 2.009 176.494 174.700 -0.359 0.000 1.047 128 T CA 1.543 63.446 62.100 -0.329 0.000 1.159 128 T CB -0.046 68.492 68.868 -0.551 0.000 0.863 128 T HN 0.252 nan 8.240 nan 0.000 0.422 129 K N 0.306 120.620 120.400 -0.144 0.000 2.167 129 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 129 K C 1.962 178.658 176.600 0.159 0.000 1.052 129 K CA 0.830 57.186 56.287 0.114 0.000 0.956 129 K CB 0.099 32.691 32.500 0.153 0.000 0.735 129 K HN 0.189 nan 8.250 nan 0.000 0.451 130 N N -0.124 118.593 118.700 0.030 0.000 2.387 130 N HA -0.064 4.676 4.740 -0.001 0.000 0.176 130 N C 1.630 177.098 175.510 -0.070 0.000 1.022 130 N CA 0.819 53.873 53.050 0.006 0.000 0.883 130 N CB 0.143 38.617 38.487 -0.023 0.000 1.019 130 N HN 0.158 nan 8.380 nan 0.000 0.435 131 R N -0.936 119.458 120.500 -0.176 0.000 2.125 131 R HA 0.153 4.493 4.340 -0.001 0.000 0.195 131 R C 1.502 177.550 176.300 -0.420 0.000 1.138 131 R CA 0.224 56.101 56.100 -0.371 0.000 1.123 131 R CB -0.093 29.842 30.300 -0.609 0.000 1.049 131 R HN -0.028 nan 8.270 nan 0.000 0.503 132 Y N -0.354 119.885 120.300 -0.101 0.000 2.231 132 Y HA 0.010 4.560 4.550 -0.001 0.000 0.294 132 Y C 1.982 177.905 175.900 0.038 0.000 1.120 132 Y CA 0.865 58.925 58.100 -0.066 0.000 1.141 132 Y CB -0.313 38.188 38.460 0.068 0.000 1.022 132 Y HN 0.026 nan 8.280 nan 0.000 0.523 133 F N 0.142 119.990 119.950 -0.169 0.000 2.134 133 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 133 F C -0.547 174.874 175.800 -0.631 0.000 1.097 133 F CA 0.398 58.052 58.000 -0.577 0.000 1.264 133 F CB -2.257 35.970 39.000 -1.288 0.000 1.001 133 F HN 0.070 nan 8.300 nan 0.000 0.479 134 P HA -0.106 nan 4.420 nan 0.000 0.217 134 P C 1.612 178.855 177.300 -0.095 0.000 1.150 134 P CA 2.030 65.142 63.100 0.020 0.000 0.832 134 P CB -0.174 31.579 31.700 0.088 0.000 0.787 135 A N -0.890 121.788 122.820 -0.238 0.000 1.883 135 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 135 A C 1.841 179.152 177.584 -0.455 0.000 1.186 135 A CA 1.718 53.506 52.037 -0.416 0.000 0.624 135 A CB -1.781 16.827 19.000 -0.653 0.000 0.822 135 A HN 0.103 nan 8.150 nan 0.000 0.444 136 F N -0.592 119.284 119.950 -0.125 0.000 2.416 136 F HA 0.090 4.617 4.527 -0.001 0.000 0.296 136 F C 2.187 177.890 175.800 -0.162 0.000 1.099 136 F CA 1.039 58.925 58.000 -0.190 0.000 1.427 136 F CB -0.563 38.334 39.000 -0.172 0.000 1.079 136 F HN 0.266 nan 8.300 nan 0.000 0.536 137 E N 1.072 121.286 120.200 0.022 0.000 2.118 137 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 137 E C 2.167 178.771 176.600 0.007 0.000 0.992 137 E CA 1.409 57.834 56.400 0.043 0.000 0.804 137 E CB -0.156 29.647 29.700 0.171 0.000 0.741 137 E HN 0.226 nan 8.360 nan 0.000 0.458 138 K N -0.506 119.874 120.400 -0.033 0.000 2.148 138 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 138 K C 1.917 178.447 176.600 -0.117 0.000 1.050 138 K CA 1.071 57.321 56.287 -0.062 0.000 0.942 138 K CB 0.083 32.539 32.500 -0.073 0.000 0.724 138 K HN 0.054 nan 8.250 nan 0.000 0.446 139 V N 1.659 121.484 119.914 -0.147 0.000 2.270 139 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 139 V C 2.253 178.135 176.094 -0.353 0.000 1.043 139 V CA 1.567 63.735 62.300 -0.220 0.000 1.014 139 V CB -0.349 31.336 31.823 -0.230 0.000 0.645 139 V HN 0.289 nan 8.190 nan 0.000 0.447 140 L N -0.131 121.007 121.223 -0.141 0.000 2.131 140 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 140 L C 2.552 179.378 176.870 -0.072 0.000 1.092 140 L CA 1.754 56.578 54.840 -0.027 0.000 0.759 140 L CB -0.635 41.450 42.059 0.044 0.000 0.903 140 L HN 0.306 nan 8.230 nan 0.000 0.435 141 K N 0.166 120.513 120.400 -0.087 0.000 2.097 141 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 141 K C 2.246 178.799 176.600 -0.079 0.000 1.049 141 K CA 1.698 57.953 56.287 -0.053 0.000 0.933 141 K CB 0.053 32.533 32.500 -0.034 0.000 0.717 141 K HN 0.397 nan 8.250 nan 0.000 0.442 142 S N 0.169 115.756 115.700 -0.188 0.000 2.414 142 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 142 S C 1.461 176.024 174.600 -0.062 0.000 1.022 142 S CA 0.964 59.081 58.200 -0.139 0.000 0.958 142 S CB -0.428 62.683 63.200 -0.148 0.000 0.797 142 S HN 0.605 nan 8.310 nan 0.000 0.493 143 H N -0.630 118.466 119.070 0.043 0.000 2.755 143 H HA 0.553 5.108 4.556 -0.001 0.000 0.273 143 H C 1.364 176.714 175.328 0.036 0.000 1.055 143 H CA -0.861 55.215 56.048 0.046 0.000 1.191 143 H CB -0.866 28.934 29.762 0.064 0.000 1.536 143 H HN 0.344 nan 8.280 nan 0.000 0.529 144 G N 0.593 109.559 108.800 0.277 0.000 2.269 144 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.277 144 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.277 144 G C 0.028 175.021 174.900 0.156 0.000 1.008 144 G CA 0.788 45.991 45.100 0.172 0.000 0.774 144 G HN 0.606 nan 8.290 nan 0.000 0.511 145 Q N -1.197 118.747 119.800 0.240 0.000 2.169 145 Q HA 0.448 4.788 4.340 -0.001 0.000 0.234 145 Q C 0.434 176.408 176.000 -0.043 0.000 0.980 145 Q CA -0.715 55.077 55.803 -0.019 0.000 0.941 145 Q CB 0.728 29.270 28.738 -0.328 0.000 1.199 145 Q HN 0.131 nan 8.270 nan 0.000 0.496 146 D N -0.714 119.589 120.400 -0.162 0.000 2.350 146 D HA 0.067 4.707 4.640 -0.001 0.000 0.213 146 D C -0.593 175.329 176.300 -0.629 0.000 1.031 146 D CA 0.842 54.615 54.000 -0.379 0.000 0.861 146 D CB 0.410 40.906 40.800 -0.507 0.000 0.926 146 D HN 0.277 nan 8.370 nan 0.000 0.520 147 Y N -0.753 119.526 120.300 -0.035 0.000 2.536 147 Y HA 0.311 4.861 4.550 -0.001 0.000 0.347 147 Y C 1.191 177.104 175.900 0.021 0.000 1.000 147 Y CA -0.889 57.204 58.100 -0.011 0.000 1.051 147 Y CB 1.352 39.798 38.460 -0.024 0.000 1.259 147 Y HN -0.385 nan 8.280 nan 0.000 0.468 148 L N 0.617 122.008 121.223 0.280 0.000 2.056 148 L HA 0.023 4.363 4.340 -0.001 0.000 0.207 148 L C -0.113 177.026 176.870 0.448 0.000 1.078 148 L CA 0.950 56.020 54.840 0.383 0.000 0.749 148 L CB -0.127 42.132 42.059 0.334 0.000 0.901 148 L HN 0.309 nan 8.230 nan 0.000 0.433 149 V N -0.289 119.794 119.914 0.281 0.000 2.483 149 V HA 0.525 4.645 4.120 -0.001 0.000 0.297 149 V C 0.703 176.846 176.094 0.081 0.000 1.027 149 V CA -0.342 62.074 62.300 0.194 0.000 0.855 149 V CB 1.060 32.964 31.823 0.134 0.000 0.995 149 V HN 0.394 nan 8.190 nan 0.000 0.424 150 G N 4.773 113.604 108.800 0.052 0.000 2.225 150 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 150 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 150 G C 0.560 175.451 174.900 -0.014 0.000 1.024 150 G CA 0.780 45.887 45.100 0.012 0.000 0.784 150 G HN 1.417 nan 8.290 nan 0.000 0.507 151 N N -1.236 117.460 118.700 -0.007 0.000 2.716 151 N HA -0.197 4.542 4.740 -0.001 0.000 0.250 151 N C -0.017 175.480 175.510 -0.021 0.000 1.033 151 N CA 2.250 55.335 53.050 0.059 0.000 0.727 151 N CB -0.719 37.783 38.487 0.025 0.000 0.950 151 N HN 1.114 nan 8.380 nan 0.000 0.541 152 K N 0.020 120.280 120.400 -0.234 0.000 2.562 152 K HA 0.320 4.640 4.320 -0.001 0.000 0.267 152 K C -1.066 175.079 176.600 -0.758 0.000 0.938 152 K CA -0.892 55.073 56.287 -0.537 0.000 0.840 152 K CB 0.848 33.202 32.500 -0.243 0.000 1.390 152 K HN 0.054 nan 8.250 nan 0.000 0.428 153 L N 3.695 124.349 121.223 -0.947 0.000 2.698 153 L HA 0.072 4.411 4.340 -0.001 0.000 0.272 153 L C -0.167 176.567 176.870 -0.227 0.000 1.154 153 L CA 0.917 55.438 54.840 -0.532 0.000 0.964 153 L CB -0.004 41.873 42.059 -0.303 0.000 1.272 153 L HN 0.661 nan 8.230 nan 0.000 0.483 154 S N 4.638 120.266 115.700 -0.120 0.000 2.767 154 S HA 0.524 4.994 4.470 -0.001 0.000 0.300 154 S C 1.092 175.618 174.600 -0.123 0.000 1.123 154 S CA -0.275 57.876 58.200 -0.082 0.000 0.992 154 S CB 1.144 64.330 63.200 -0.023 0.000 1.138 154 S HN 0.759 nan 8.310 nan 0.000 0.550 155 R N -0.159 120.220 120.500 -0.202 0.000 2.235 155 R HA 0.152 4.491 4.340 -0.001 0.000 0.213 155 R C 1.877 177.868 176.300 -0.514 0.000 1.059 155 R CA 1.023 56.863 56.100 -0.434 0.000 0.997 155 R CB -0.894 29.110 30.300 -0.492 0.000 0.884 155 R HN 0.611 nan 8.270 nan 0.000 0.462 156 A N 1.858 124.568 122.820 -0.183 0.000 1.968 156 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 156 A C 1.492 179.031 177.584 -0.075 0.000 1.169 156 A CA 1.411 53.422 52.037 -0.045 0.000 0.638 156 A CB -0.218 18.862 19.000 0.132 0.000 0.812 156 A HN 0.299 nan 8.150 nan 0.000 0.446 157 D N 0.107 120.479 120.400 -0.046 0.000 2.117 157 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 157 D C 1.851 178.128 176.300 -0.037 0.000 0.982 157 D CA 1.030 55.027 54.000 -0.005 0.000 0.828 157 D CB -0.148 40.721 40.800 0.115 0.000 0.967 157 D HN 0.308 nan 8.370 nan 0.000 0.464 158 I N 1.323 121.843 120.570 -0.084 0.000 2.193 158 I HA -0.191 3.979 4.170 -0.001 0.000 0.240 158 I C 2.340 178.403 176.117 -0.090 0.000 1.084 158 I CA 1.257 62.536 61.300 -0.035 0.000 1.365 158 I CB -1.422 36.539 38.000 -0.064 0.000 1.064 158 I HN 0.070 nan 8.210 nan 0.000 0.410 159 H N 0.322 119.314 119.070 -0.130 0.000 2.352 159 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 159 H C 2.118 177.284 175.328 -0.270 0.000 1.097 159 H CA 1.304 57.230 56.048 -0.203 0.000 1.311 159 H CB -0.712 28.962 29.762 -0.147 0.000 1.377 159 H HN 0.163 nan 8.280 nan 0.000 0.504 160 L N 0.350 121.486 121.223 -0.145 0.000 1.994 160 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 160 L C 2.429 179.163 176.870 -0.226 0.000 1.071 160 L CA 1.196 55.879 54.840 -0.262 0.000 0.745 160 L CB -0.766 41.062 42.059 -0.384 0.000 0.892 160 L HN 0.012 nan 8.230 nan 0.000 0.431 161 V N -0.057 119.753 119.914 -0.173 0.000 2.427 161 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 161 V C 2.570 178.553 176.094 -0.185 0.000 1.051 161 V CA 1.813 64.059 62.300 -0.089 0.000 1.048 161 V CB -0.697 31.175 31.823 0.082 0.000 0.666 161 V HN 0.639 nan 8.190 nan 0.000 0.456 162 E N 0.043 119.849 120.200 -0.657 0.000 2.070 162 E HA -0.312 4.037 4.350 -0.001 0.000 0.197 162 E C 2.200 178.278 176.600 -0.871 0.000 1.004 162 E CA 2.033 57.606 56.400 -1.378 0.000 0.805 162 E CB -0.197 28.514 29.700 -1.649 0.000 0.744 162 E HN 0.467 nan 8.360 nan 0.000 0.451 163 L N 0.783 121.727 121.223 -0.465 0.000 2.017 163 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 163 L C 2.382 179.208 176.870 -0.074 0.000 1.073 163 L CA 1.354 56.080 54.840 -0.190 0.000 0.745 163 L CB -0.315 41.702 42.059 -0.071 0.000 0.894 163 L HN 0.256 nan 8.230 nan 0.000 0.432 164 L N -1.781 119.392 121.223 -0.083 0.000 2.137 164 L HA -0.309 4.030 4.340 -0.001 0.000 0.213 164 L C 2.367 179.184 176.870 -0.088 0.000 1.085 164 L CA 1.520 56.328 54.840 -0.052 0.000 0.760 164 L CB -0.814 41.139 42.059 -0.176 0.000 0.893 164 L HN 0.315 nan 8.230 nan 0.000 0.434 165 Y N -1.893 118.317 120.300 -0.150 0.000 2.314 165 Y HA -0.201 4.348 4.550 -0.001 0.000 0.293 165 Y C 2.300 178.221 175.900 0.035 0.000 1.129 165 Y CA 1.105 59.160 58.100 -0.076 0.000 1.201 165 Y CB -0.185 38.217 38.460 -0.096 0.000 0.999 165 Y HN 0.072 nan 8.280 nan 0.000 0.541 166 Y N -2.158 118.242 120.300 0.168 0.000 2.365 166 Y HA -0.079 4.470 4.550 -0.001 0.000 0.293 166 Y C 2.343 178.292 175.900 0.082 0.000 1.119 166 Y CA -0.009 58.156 58.100 0.108 0.000 1.203 166 Y CB -1.041 37.454 38.460 0.059 0.000 1.026 166 Y HN -0.130 nan 8.280 nan 0.000 0.549 167 V N 0.112 120.163 119.914 0.228 0.000 2.667 167 V HA -0.216 3.903 4.120 -0.001 0.000 0.252 167 V C 2.286 178.467 176.094 0.145 0.000 1.065 167 V CA 1.898 64.299 62.300 0.167 0.000 1.083 167 V CB -0.311 31.652 31.823 0.233 0.000 0.692 167 V HN 0.383 nan 8.190 nan 0.000 0.468 168 E N 0.276 120.556 120.200 0.134 0.000 2.072 168 E HA -0.226 4.123 4.350 -0.001 0.000 0.190 168 E C 2.130 178.795 176.600 0.109 0.000 0.982 168 E CA 1.297 57.755 56.400 0.098 0.000 0.803 168 E CB -0.013 29.709 29.700 0.036 0.000 0.755 168 E HN 0.704 nan 8.360 nan 0.000 0.453 169 E N 0.021 120.309 120.200 0.146 0.000 2.058 169 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 169 E C 2.028 178.685 176.600 0.094 0.000 0.997 169 E CA 0.989 57.469 56.400 0.134 0.000 0.801 169 E CB 0.041 29.846 29.700 0.174 0.000 0.746 169 E HN 0.214 nan 8.360 nan 0.000 0.450 170 L N 0.349 121.627 121.223 0.091 0.000 2.131 170 L HA 0.052 4.391 4.340 -0.001 0.000 0.206 170 L C 0.459 177.359 176.870 0.050 0.000 1.087 170 L CA 1.219 56.094 54.840 0.059 0.000 0.767 170 L CB 0.004 42.094 42.059 0.052 0.000 0.917 170 L HN 0.003 nan 8.230 nan 0.000 0.441 171 D N -2.289 118.146 120.400 0.059 0.000 2.333 171 D HA 0.057 4.697 4.640 -0.001 0.000 0.225 171 D C 0.629 176.973 176.300 0.072 0.000 1.345 171 D CA 0.346 54.378 54.000 0.054 0.000 0.971 171 D CB 1.119 41.943 40.800 0.040 0.000 1.451 171 D HN -0.005 nan 8.370 nan 0.000 0.561 172 S N 1.253 116.994 115.700 0.068 0.000 2.603 172 S HA -0.105 4.365 4.470 -0.001 0.000 0.229 172 S C 1.636 176.287 174.600 0.084 0.000 0.972 172 S CA 1.132 59.376 58.200 0.073 0.000 0.935 172 S CB -0.112 63.122 63.200 0.056 0.000 0.769 172 S HN 0.333 nan 8.310 nan 0.000 0.536 173 S N 1.476 117.225 115.700 0.082 0.000 2.470 173 S HA 0.157 4.626 4.470 -0.001 0.000 0.225 173 S C 1.697 176.378 174.600 0.136 0.000 1.006 173 S CA 0.255 58.506 58.200 0.085 0.000 0.934 173 S CB -0.745 62.490 63.200 0.060 0.000 0.778 173 S HN 0.509 nan 8.310 nan 0.000 0.517 174 L N 0.695 122.023 121.223 0.175 0.000 2.083 174 L HA 0.085 4.425 4.340 -0.001 0.000 0.209 174 L C 2.550 179.756 176.870 0.560 0.000 1.083 174 L CA 1.329 56.331 54.840 0.270 0.000 0.752 174 L CB -0.457 41.675 42.059 0.121 0.000 0.899 174 L HN 0.321 nan 8.230 nan 0.000 0.433 175 I N -0.524 120.352 120.570 0.510 0.000 2.617 175 I HA -0.230 3.940 4.170 -0.001 0.000 0.256 175 I C 2.576 178.881 176.117 0.314 0.000 1.167 175 I CA 0.927 62.513 61.300 0.476 0.000 1.469 175 I CB 0.054 38.167 38.000 0.189 0.000 1.098 175 I HN 0.349 nan 8.210 nan 0.000 0.436 176 S N 0.106 115.913 115.700 0.178 0.000 2.420 176 S HA -0.208 4.261 4.470 -0.001 0.000 0.237 176 S C 1.843 176.424 174.600 -0.032 0.000 1.023 176 S CA 1.494 59.728 58.200 0.057 0.000 0.991 176 S CB -0.881 62.341 63.200 0.036 0.000 0.792 176 S HN 0.596 nan 8.310 nan 0.000 0.488 177 S N -0.120 115.493 115.700 -0.145 0.000 2.575 177 S HA 0.337 4.807 4.470 -0.001 0.000 0.215 177 S C -0.125 174.097 174.600 -0.630 0.000 0.966 177 S CA -0.639 57.305 58.200 -0.426 0.000 0.911 177 S CB -0.539 62.308 63.200 -0.587 0.000 0.780 177 S HN 0.451 nan 8.310 nan 0.000 0.514 178 F N 2.518 122.480 119.950 0.020 0.000 2.453 178 F HA 0.440 4.967 4.527 -0.001 0.000 0.358 178 F C -1.887 173.875 175.800 -0.063 0.000 1.129 178 F CA -2.518 55.467 58.000 -0.025 0.000 1.200 178 F CB 1.397 40.362 39.000 -0.059 0.000 1.431 178 F HN -0.033 nan 8.300 nan 0.000 0.503 179 P HA -0.133 nan 4.420 nan 0.000 0.218 179 P C 1.557 178.862 177.300 0.008 0.000 1.149 179 P CA 1.298 64.407 63.100 0.016 0.000 0.817 179 P CB 0.544 32.242 31.700 -0.003 0.000 0.785 180 L N -1.229 120.007 121.223 0.022 0.000 2.109 180 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 180 L C 2.798 179.647 176.870 -0.036 0.000 1.086 180 L CA 0.993 55.833 54.840 -0.001 0.000 0.760 180 L CB -0.944 41.125 42.059 0.016 0.000 0.910 180 L HN -0.143 nan 8.230 nan 0.000 0.437 181 L N -0.488 120.698 121.223 -0.061 0.000 2.056 181 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 181 L C 2.602 179.388 176.870 -0.139 0.000 1.078 181 L CA 1.285 56.030 54.840 -0.158 0.000 0.749 181 L CB -0.544 41.311 42.059 -0.339 0.000 0.901 181 L HN 0.182 nan 8.230 nan 0.000 0.433 182 K N 0.193 120.537 120.400 -0.093 0.000 2.113 182 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 182 K C 2.189 178.752 176.600 -0.062 0.000 1.047 182 K CA 1.565 57.808 56.287 -0.073 0.000 0.928 182 K CB -0.213 32.267 32.500 -0.034 0.000 0.716 182 K HN 0.327 nan 8.250 nan 0.000 0.446 183 A N 0.861 123.650 122.820 -0.051 0.000 1.897 183 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 183 A C 2.021 179.570 177.584 -0.058 0.000 1.181 183 A CA 0.899 52.909 52.037 -0.046 0.000 0.620 183 A CB -0.378 18.598 19.000 -0.039 0.000 0.821 183 A HN 0.251 nan 8.150 nan 0.000 0.443 184 L N -0.062 121.118 121.223 -0.072 0.000 2.093 184 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 184 L C 2.258 179.098 176.870 -0.050 0.000 1.085 184 L CA 2.407 57.200 54.840 -0.078 0.000 0.755 184 L CB -0.403 41.604 42.059 -0.086 0.000 0.904 184 L HN 0.434 nan 8.230 nan 0.000 0.435 185 K N -1.272 119.089 120.400 -0.064 0.000 2.026 185 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 185 K C 1.787 178.398 176.600 0.018 0.000 1.048 185 K CA 2.032 58.291 56.287 -0.048 0.000 0.929 185 K CB -0.180 32.232 32.500 -0.148 0.000 0.713 185 K HN 0.421 nan 8.250 nan 0.000 0.439 186 T N 0.595 115.146 114.554 -0.005 0.000 2.812 186 T HA -0.048 4.302 4.350 -0.001 0.000 0.264 186 T C 1.846 176.566 174.700 0.034 0.000 1.042 186 T CA 0.921 63.035 62.100 0.023 0.000 1.140 186 T CB -0.144 68.725 68.868 0.002 0.000 0.870 186 T HN 0.274 nan 8.240 nan 0.000 0.445 187 R N 0.411 120.912 120.500 0.003 0.000 2.073 187 R HA -0.019 4.320 4.340 -0.001 0.000 0.234 187 R C 2.365 178.685 176.300 0.033 0.000 1.134 187 R CA 1.170 57.264 56.100 -0.009 0.000 0.952 187 R CB -0.398 29.854 30.300 -0.079 0.000 0.850 187 R HN 0.300 nan 8.270 nan 0.000 0.433 188 I N 0.611 121.216 120.570 0.058 0.000 2.315 188 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 188 I C 2.053 178.260 176.117 0.149 0.000 1.117 188 I CA 1.327 62.698 61.300 0.118 0.000 1.404 188 I CB -1.029 37.053 38.000 0.136 0.000 1.071 188 I HN 0.054 nan 8.210 nan 0.000 0.419 189 S N 1.185 116.989 115.700 0.173 0.000 2.423 189 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 189 S C 1.679 176.345 174.600 0.109 0.000 1.014 189 S CA 0.802 59.117 58.200 0.191 0.000 0.965 189 S CB -0.218 63.143 63.200 0.268 0.000 0.785 189 S HN 0.462 nan 8.310 nan 0.000 0.495 190 N N 1.125 119.875 118.700 0.084 0.000 2.409 190 N HA 0.127 4.867 4.740 -0.001 0.000 0.179 190 N C 0.161 175.700 175.510 0.049 0.000 1.032 190 N CA 0.165 53.248 53.050 0.055 0.000 0.898 190 N CB -0.291 38.221 38.487 0.042 0.000 0.971 190 N HN 0.389 nan 8.380 nan 0.000 0.441 191 L N 3.177 124.437 121.223 0.062 0.000 2.601 191 L HA -0.014 4.325 4.340 -0.001 0.000 0.277 191 L C -0.849 176.040 176.870 0.033 0.000 1.219 191 L CA -0.903 53.971 54.840 0.055 0.000 0.915 191 L CB 0.174 42.278 42.059 0.075 0.000 1.160 191 L HN -0.002 nan 8.230 nan 0.000 0.494 192 P HA -0.219 nan 4.420 nan 0.000 0.217 192 P C 1.322 178.620 177.300 -0.003 0.000 1.148 192 P CA 1.837 64.942 63.100 0.007 0.000 0.834 192 P CB -0.102 31.600 31.700 0.003 0.000 0.783 193 T N -2.886 111.663 114.554 -0.008 0.000 2.851 193 T HA -0.015 4.335 4.350 -0.001 0.000 0.262 193 T C 1.999 176.686 174.700 -0.023 0.000 1.043 193 T CA 0.879 62.964 62.100 -0.025 0.000 1.140 193 T CB -1.389 67.452 68.868 -0.045 0.000 0.872 193 T HN -0.097 nan 8.240 nan 0.000 0.446 194 V N 2.236 122.142 119.914 -0.013 0.000 2.307 194 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 194 V C 2.780 178.861 176.094 -0.022 0.000 1.045 194 V CA 1.998 64.286 62.300 -0.020 0.000 1.024 194 V CB -0.827 31.027 31.823 0.051 0.000 0.651 194 V HN 0.504 nan 8.190 nan 0.000 0.449 195 K N 0.707 121.108 120.400 0.001 0.000 2.059 195 K HA -0.320 3.999 4.320 -0.001 0.000 0.212 195 K C 2.288 178.868 176.600 -0.034 0.000 1.050 195 K CA 2.404 58.686 56.287 -0.008 0.000 0.927 195 K CB -0.268 32.236 32.500 0.007 0.000 0.714 195 K HN 0.409 nan 8.250 nan 0.000 0.447 196 K N -0.632 119.755 120.400 -0.022 0.000 2.148 196 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 196 K C 1.984 178.565 176.600 -0.031 0.000 1.050 196 K CA 1.266 57.537 56.287 -0.028 0.000 0.942 196 K CB -0.167 32.322 32.500 -0.018 0.000 0.724 196 K HN 0.191 nan 8.250 nan 0.000 0.446 197 F N 1.152 120.973 119.950 -0.215 0.000 2.293 197 F HA 0.030 4.557 4.527 -0.001 0.000 0.297 197 F C 1.461 177.059 175.800 -0.335 0.000 1.089 197 F CA 0.834 58.653 58.000 -0.302 0.000 1.377 197 F CB 0.079 38.813 39.000 -0.444 0.000 1.051 197 F HN -0.068 nan 8.300 nan 0.000 0.511 198 L N -0.151 120.882 121.223 -0.317 0.000 2.313 198 L HA -0.058 4.281 4.340 -0.001 0.000 0.214 198 L C 0.882 177.611 176.870 -0.236 0.000 1.119 198 L CA 0.295 54.929 54.840 -0.343 0.000 0.809 198 L CB -0.602 41.327 42.059 -0.216 0.000 0.933 198 L HN 0.044 nan 8.230 nan 0.000 0.449 199 Q N 1.458 121.152 119.800 -0.175 0.000 2.361 199 Q HA 0.062 4.401 4.340 -0.001 0.000 0.276 199 Q C -1.977 173.933 176.000 -0.149 0.000 1.022 199 Q CA -1.660 54.069 55.803 -0.123 0.000 0.898 199 Q CB 0.185 28.871 28.738 -0.086 0.000 1.246 199 Q HN 0.011 nan 8.270 nan 0.000 0.410 200 P HA -0.098 nan 4.420 nan 0.000 0.266 200 P C 0.369 177.612 177.300 -0.095 0.000 1.193 200 P CA 0.796 63.837 63.100 -0.097 0.000 0.770 200 P CB 0.432 32.096 31.700 -0.061 0.000 0.836 201 G N 0.779 109.523 108.800 -0.092 0.000 2.143 201 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.249 201 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.249 201 G C 0.289 175.135 174.900 -0.090 0.000 0.981 201 G CA 0.343 45.398 45.100 -0.074 0.000 0.665 201 G HN 0.919 nan 8.290 nan 0.000 0.528 202 S N -0.528 115.085 115.700 -0.146 0.000 2.693 202 S HA 0.704 5.173 4.470 -0.001 0.000 0.276 202 S C -0.727 173.793 174.600 -0.132 0.000 1.192 202 S CA -0.600 57.498 58.200 -0.171 0.000 0.994 202 S CB 2.003 65.013 63.200 -0.316 0.000 1.012 202 S HN -0.058 nan 8.310 nan 0.000 0.550 203 P HA -0.018 nan 4.420 nan 0.000 0.223 203 P C 0.408 177.810 177.300 0.169 0.000 1.144 203 P CA 0.525 63.728 63.100 0.172 0.000 0.783 203 P CB -0.032 31.879 31.700 0.352 0.000 0.771 204 R N 1.272 121.649 120.500 -0.205 0.000 2.566 204 R HA -0.012 4.328 4.340 -0.001 0.000 0.273 204 R C 0.157 176.445 176.300 -0.021 0.000 0.981 204 R CA 0.709 56.638 56.100 -0.285 0.000 1.091 204 R CB 0.235 29.995 30.300 -0.900 0.000 0.924 204 R HN -0.065 nan 8.270 nan 0.000 0.411 205 K N 5.190 125.667 120.400 0.128 0.000 2.156 205 K HA 0.432 4.751 4.320 -0.001 0.000 0.254 205 K C -2.290 174.382 176.600 0.120 0.000 0.950 205 K CA -1.979 54.386 56.287 0.130 0.000 0.849 205 K CB 1.589 34.204 32.500 0.192 0.000 1.100 205 K HN 0.517 nan 8.250 nan 0.000 0.434 206 P HA 0.270 nan 4.420 nan 0.000 0.274 206 P C -2.479 174.866 177.300 0.074 0.000 1.246 206 P CA -1.294 61.847 63.100 0.069 0.000 0.795 206 P CB -0.431 31.288 31.700 0.032 0.000 1.006 207 P HA 0.146 nan 4.420 nan 0.000 0.274 207 P C 0.146 177.447 177.300 0.001 0.000 1.264 207 P CA 0.001 63.116 63.100 0.025 0.000 0.795 207 P CB 0.111 31.826 31.700 0.025 0.000 1.064 208 M N 1.672 121.250 119.600 -0.036 0.000 2.217 208 M HA 0.136 4.615 4.480 -0.001 0.000 0.352 208 M C 0.083 176.341 176.300 -0.069 0.000 1.376 208 M CA 0.205 55.467 55.300 -0.064 0.000 1.107 208 M CB -0.869 31.636 32.600 -0.159 0.000 1.723 208 M HN 0.417 nan 8.290 nan 0.000 0.461 209 D N 1.414 121.783 120.400 -0.051 0.000 2.299 209 D HA 0.285 4.924 4.640 -0.001 0.000 0.243 209 D C 0.418 176.682 176.300 -0.059 0.000 0.982 209 D CA -0.623 53.347 54.000 -0.050 0.000 0.924 209 D CB 1.185 41.966 40.800 -0.031 0.000 1.238 209 D HN 0.382 nan 8.370 nan 0.000 0.484 210 E N 0.188 120.354 120.200 -0.057 0.000 2.267 210 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 210 E C 1.356 177.928 176.600 -0.047 0.000 0.998 210 E CA 0.815 57.181 56.400 -0.057 0.000 0.830 210 E CB 0.001 29.672 29.700 -0.049 0.000 0.751 210 E HN 0.569 nan 8.360 nan 0.000 0.491 211 K N 0.611 120.987 120.400 -0.039 0.000 2.103 211 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 211 K C 2.221 178.802 176.600 -0.033 0.000 1.052 211 K CA 1.333 57.599 56.287 -0.035 0.000 0.945 211 K CB 0.128 32.609 32.500 -0.032 0.000 0.722 211 K HN 0.078 nan 8.250 nan 0.000 0.443 212 S N 0.142 115.827 115.700 -0.026 0.000 2.458 212 S HA -0.058 4.412 4.470 -0.001 0.000 0.223 212 S C 1.781 176.391 174.600 0.017 0.000 1.019 212 S CA 0.101 58.297 58.200 -0.006 0.000 0.937 212 S CB -0.088 63.116 63.200 0.007 0.000 0.788 212 S HN 0.233 nan 8.310 nan 0.000 0.511 213 L N 1.691 122.902 121.223 -0.019 0.000 2.376 213 L HA 0.246 4.585 4.340 -0.001 0.000 0.219 213 L C 2.153 179.010 176.870 -0.022 0.000 1.133 213 L CA 1.600 56.419 54.840 -0.035 0.000 0.816 213 L CB -0.494 41.482 42.059 -0.139 0.000 0.933 213 L HN 0.378 nan 8.230 nan 0.000 0.449 214 E N -0.613 119.564 120.200 -0.037 0.000 2.162 214 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 214 E C 2.061 178.627 176.600 -0.057 0.000 0.953 214 E CA 0.763 57.129 56.400 -0.058 0.000 0.849 214 E CB -0.145 29.522 29.700 -0.055 0.000 0.810 214 E HN 0.480 nan 8.360 nan 0.000 0.470 215 E N 0.006 120.180 120.200 -0.043 0.000 2.147 215 E HA -0.215 4.134 4.350 -0.001 0.000 0.199 215 E C 1.662 178.211 176.600 -0.085 0.000 1.005 215 E CA 1.513 57.877 56.400 -0.060 0.000 0.810 215 E CB -0.027 29.641 29.700 -0.052 0.000 0.736 215 E HN 0.216 nan 8.360 nan 0.000 0.460 216 S N 0.294 115.985 115.700 -0.015 0.000 2.382 216 S HA -0.107 4.363 4.470 -0.001 0.000 0.228 216 S C 1.779 176.384 174.600 0.009 0.000 1.027 216 S CA 0.963 59.190 58.200 0.046 0.000 0.991 216 S CB -0.177 63.254 63.200 0.386 0.000 0.823 216 S HN 0.303 nan 8.310 nan 0.000 0.469 217 R N 1.000 121.431 120.500 -0.115 0.000 2.189 217 R HA 0.086 4.425 4.340 -0.001 0.000 0.223 217 R C 1.071 177.315 176.300 -0.093 0.000 1.092 217 R CA 0.678 56.648 56.100 -0.217 0.000 0.989 217 R CB -0.048 30.077 30.300 -0.291 0.000 0.876 217 R HN 0.146 nan 8.270 nan 0.000 0.457 218 K N 0.227 120.567 120.400 -0.100 0.000 2.417 218 K HA 0.174 4.494 4.320 -0.001 0.000 0.196 218 K C 1.265 177.786 176.600 -0.132 0.000 1.023 218 K CA 0.385 56.618 56.287 -0.089 0.000 1.122 218 K CB 0.545 32.998 32.500 -0.078 0.000 0.850 218 K HN 0.251 nan 8.250 nan 0.000 0.521 219 I N -1.750 118.688 120.570 -0.221 0.000 3.570 219 I HA 0.054 4.224 4.170 -0.001 0.000 0.270 219 I C 0.927 176.831 176.117 -0.355 0.000 1.162 219 I CA 0.321 61.363 61.300 -0.430 0.000 1.413 219 I CB 0.264 37.764 38.000 -0.832 0.000 1.437 219 I HN -0.092 nan 8.210 nan 0.000 0.457 220 F N 0.693 120.734 119.950 0.152 0.000 2.695 220 F HA 0.308 4.834 4.527 -0.001 0.000 0.303 220 F C 0.119 176.081 175.800 0.271 0.000 1.091 220 F CA -0.530 57.580 58.000 0.184 0.000 1.300 220 F CB 0.297 39.398 39.000 0.167 0.000 1.071 220 F HN -0.190 nan 8.300 nan 0.000 0.578 221 R N 1.049 121.763 120.500 0.357 0.000 2.877 221 R HA -0.198 4.141 4.340 -0.001 0.000 0.275 221 R C -1.099 175.437 176.300 0.394 0.000 0.924 221 R CA 0.582 56.835 56.100 0.254 0.000 0.715 221 R CB -2.186 28.205 30.300 0.151 0.000 1.761 221 R HN 0.597 nan 8.270 nan 0.000 0.498 222 F N 0.000 119.992 119.950 0.070 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 222 F CA 0.000 58.035 58.000 0.059 0.000 1.383 222 F CB 0.000 39.030 39.000 0.050 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574