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 3h3f_1_F DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 A N 0.232 123.050 122.820 -0.003 0.000 2.610 2 A HA 0.192 4.511 4.320 -0.001 0.000 0.250 2 A C 1.205 178.787 177.584 -0.004 0.000 0.978 2 A CA 0.802 52.836 52.037 -0.005 0.000 0.827 2 A CB -0.326 18.669 19.000 -0.009 0.000 0.867 2 A HN 1.951 nan 8.150 nan 0.000 0.495 3 L N 2.905 124.126 121.223 -0.004 0.000 2.137 3 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 3 L C 2.246 179.114 176.870 -0.003 0.000 1.085 3 L CA 2.842 57.680 54.840 -0.003 0.000 0.760 3 L CB -0.489 41.568 42.059 -0.004 0.000 0.893 3 L HN 0.893 nan 8.230 nan 0.000 0.434 4 K N -1.404 118.992 120.400 -0.006 0.000 2.217 4 K HA -0.132 4.187 4.320 -0.001 0.000 0.202 4 K C 1.378 177.974 176.600 -0.007 0.000 1.051 4 K CA 1.509 57.791 56.287 -0.008 0.000 0.952 4 K CB -0.103 32.389 32.500 -0.013 0.000 0.736 4 K HN 0.378 nan 8.250 nan 0.000 0.453 5 D N 0.701 121.096 120.400 -0.008 0.000 2.240 5 D HA -0.067 4.572 4.640 -0.001 0.000 0.206 5 D C 1.771 178.078 176.300 0.012 0.000 0.963 5 D CA 0.725 54.720 54.000 -0.009 0.000 0.863 5 D CB 0.061 40.853 40.800 -0.014 0.000 0.973 5 D HN 0.330 nan 8.370 nan 0.000 0.501 6 Q N 0.032 119.839 119.800 0.013 0.000 2.226 6 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 6 Q C 2.023 178.036 176.000 0.023 0.000 0.975 6 Q CA 0.674 56.489 55.803 0.020 0.000 0.866 6 Q CB 0.147 28.892 28.738 0.012 0.000 0.915 6 Q HN 0.211 nan 8.270 nan 0.000 0.440 7 L N -0.604 120.629 121.223 0.017 0.000 2.253 7 L HA 0.217 4.557 4.340 -0.001 0.000 0.205 7 L C 0.335 177.222 176.870 0.028 0.000 1.078 7 L CA 1.034 55.885 54.840 0.017 0.000 0.805 7 L CB 0.606 42.670 42.059 0.008 0.000 0.963 7 L HN -0.069 nan 8.230 nan 0.000 0.459 8 I N 0.478 121.065 120.570 0.027 0.000 2.418 8 I HA 0.222 4.391 4.170 -0.001 0.000 0.287 8 I C -0.684 175.463 176.117 0.050 0.000 1.008 8 I CA -0.598 60.723 61.300 0.035 0.000 1.104 8 I CB 1.258 39.263 38.000 0.009 0.000 1.264 8 I HN 0.042 nan 8.210 nan 0.000 0.438 9 H N 7.486 126.555 119.070 -0.002 0.000 2.668 9 H HA 0.204 4.759 4.556 -0.001 0.000 0.303 9 H C -0.643 174.686 175.328 0.000 0.000 1.074 9 H CA -0.104 55.943 56.048 -0.001 0.000 1.406 9 H CB 1.063 30.825 29.762 0.000 0.000 1.442 9 H HN 0.628 nan 8.280 nan 0.000 0.482 10 N N 4.426 122.889 118.700 -0.394 0.000 2.520 10 N HA -0.041 4.698 4.740 -0.001 0.000 0.273 10 N C 0.123 175.548 175.510 -0.141 0.000 1.155 10 N CA -0.509 52.421 53.050 -0.200 0.000 0.967 10 N CB 0.774 39.152 38.487 -0.182 0.000 1.092 10 N HN 0.467 nan 8.380 nan 0.000 0.457 11 L N 3.269 124.491 121.223 -0.001 0.000 2.672 11 L HA 0.405 4.744 4.340 -0.001 0.000 0.236 11 L C -0.462 176.422 176.870 0.023 0.000 1.092 11 L CA 0.276 55.149 54.840 0.054 0.000 0.887 11 L CB -0.197 41.912 42.059 0.084 0.000 1.168 11 L HN 0.535 nan 8.230 nan 0.000 0.502 12 L N 0.379 121.605 121.223 0.005 0.000 2.516 12 L HA 0.340 4.679 4.340 -0.001 0.000 0.267 12 L C -0.535 176.335 176.870 0.001 0.000 0.957 12 L CA -0.515 54.330 54.840 0.009 0.000 0.860 12 L CB 1.387 43.456 42.059 0.017 0.000 1.265 12 L HN 0.134 nan 8.230 nan 0.000 0.403 13 K N 3.168 123.569 120.400 0.001 0.000 2.349 13 K HA 0.380 4.699 4.320 -0.001 0.000 0.289 13 K C -0.361 176.248 176.600 0.015 0.000 1.064 13 K CA -0.342 55.948 56.287 0.004 0.000 0.947 13 K CB 0.995 33.496 32.500 0.002 0.000 1.007 13 K HN 0.474 nan 8.250 nan 0.000 0.478 14 E N 4.533 124.746 120.200 0.023 0.000 2.151 14 E HA 0.042 4.392 4.350 -0.001 0.000 0.275 14 E C -1.142 175.490 176.600 0.053 0.000 0.936 14 E CA -0.687 55.737 56.400 0.041 0.000 0.777 14 E CB 1.283 31.015 29.700 0.053 0.000 1.108 14 E HN 0.830 nan 8.360 nan 0.000 0.401 15 E N 5.507 125.739 120.200 0.054 0.000 2.113 15 E HA 0.135 4.484 4.350 -0.001 0.000 0.273 15 E C -0.626 176.028 176.600 0.090 0.000 0.924 15 E CA -0.826 55.614 56.400 0.067 0.000 0.764 15 E CB 0.829 30.555 29.700 0.042 0.000 1.104 15 E HN 0.519 nan 8.360 nan 0.000 0.406 16 H N 4.398 123.474 119.070 0.009 0.000 2.562 16 H HA 0.255 4.810 4.556 -0.001 0.000 0.314 16 H C -0.885 174.452 175.328 0.015 0.000 1.079 16 H CA -0.601 55.453 56.048 0.011 0.000 1.349 16 H CB 1.553 31.320 29.762 0.008 0.000 1.432 16 H HN 0.455 nan 8.280 nan 0.000 0.479 17 V N 4.757 124.390 119.914 -0.468 0.000 2.370 17 V HA 0.427 4.547 4.120 -0.001 0.000 0.279 17 V C -2.512 173.267 176.094 -0.525 0.000 1.029 17 V CA -1.883 60.183 62.300 -0.390 0.000 0.870 17 V CB 0.958 32.688 31.823 -0.156 0.000 0.984 17 V HN 0.655 nan 8.190 nan 0.000 0.451 18 P HA 0.205 nan 4.420 nan 0.000 0.266 18 P C -0.538 176.709 177.300 -0.089 0.000 1.195 18 P CA 0.247 63.231 63.100 -0.194 0.000 0.768 18 P CB 1.432 33.102 31.700 -0.050 0.000 0.838 19 Q N 1.576 121.360 119.800 -0.027 0.000 2.342 19 Q HA 0.156 4.495 4.340 -0.001 0.000 0.261 19 Q C 0.089 176.099 176.000 0.018 0.000 0.841 19 Q CA 0.859 56.659 55.803 -0.005 0.000 0.969 19 Q CB 0.302 29.040 28.738 0.000 0.000 1.136 19 Q HN 0.462 nan 8.270 nan 0.000 0.528 20 N N -0.480 118.240 118.700 0.032 0.000 2.595 20 N HA 0.109 4.848 4.740 -0.001 0.000 0.291 20 N C -1.316 174.221 175.510 0.044 0.000 1.706 20 N CA -0.205 52.867 53.050 0.037 0.000 0.867 20 N CB 0.805 39.314 38.487 0.037 0.000 1.414 20 N HN -0.199 nan 8.380 nan 0.000 0.492 21 K N 1.426 121.854 120.400 0.047 0.000 2.447 21 K HA 0.219 4.538 4.320 -0.001 0.000 0.281 21 K C -0.337 176.293 176.600 0.050 0.000 1.031 21 K CA 0.416 56.733 56.287 0.051 0.000 1.019 21 K CB 0.661 33.194 32.500 0.054 0.000 0.918 21 K HN 0.318 nan 8.250 nan 0.000 0.476 22 I N 2.384 122.981 120.570 0.045 0.000 2.474 22 I HA 0.201 4.370 4.170 -0.001 0.000 0.294 22 I C 0.118 176.256 176.117 0.036 0.000 1.005 22 I CA -0.687 60.639 61.300 0.043 0.000 1.113 22 I CB 2.265 40.289 38.000 0.040 0.000 1.289 22 I HN 0.367 nan 8.210 nan 0.000 0.436 23 T N 4.881 119.457 114.554 0.037 0.000 2.855 23 T HA 0.524 4.873 4.350 -0.001 0.000 0.281 23 T C -0.376 174.333 174.700 0.016 0.000 1.007 23 T CA -0.494 61.619 62.100 0.021 0.000 1.009 23 T CB 2.179 71.065 68.868 0.030 0.000 0.983 23 T HN 0.186 nan 8.240 nan 0.000 0.455 24 V N 3.239 123.152 119.914 -0.002 0.000 2.459 24 V HA 0.456 4.575 4.120 -0.001 0.000 0.295 24 V C -0.207 175.871 176.094 -0.026 0.000 1.029 24 V CA -0.785 61.511 62.300 -0.006 0.000 0.874 24 V CB 1.797 33.616 31.823 -0.007 0.000 0.985 24 V HN 0.698 nan 8.190 nan 0.000 0.438 25 V N 3.716 123.620 119.914 -0.016 0.000 2.370 25 V HA 0.847 4.966 4.120 -0.001 0.000 0.279 25 V C 0.584 176.667 176.094 -0.017 0.000 1.029 25 V CA 0.263 62.548 62.300 -0.025 0.000 0.870 25 V CB 0.878 32.711 31.823 0.015 0.000 0.984 25 V HN 1.314 nan 8.190 nan 0.000 0.451 26 G N 3.748 112.528 108.800 -0.033 0.000 3.439 26 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.684 26 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.684 26 G C -0.422 174.454 174.900 -0.040 0.000 1.005 26 G CA -0.325 44.759 45.100 -0.026 0.000 0.837 26 G HN 1.783 nan 8.290 nan 0.000 0.470 27 V N 2.015 121.897 119.914 -0.053 0.000 2.966 27 V HA 0.756 4.875 4.120 -0.001 0.000 0.378 27 V C 1.166 177.215 176.094 -0.075 0.000 1.279 27 V CA 0.796 63.060 62.300 -0.059 0.000 1.439 27 V CB 0.055 31.843 31.823 -0.059 0.000 1.451 27 V HN 1.565 nan 8.190 nan 0.000 0.570 28 G N 0.648 109.396 108.800 -0.087 0.000 2.630 28 G HA2 0.534 4.493 3.960 -0.001 0.000 0.223 28 G HA3 0.534 4.493 3.960 -0.001 0.000 0.223 28 G C 1.114 175.913 174.900 -0.168 0.000 1.434 28 G CA -0.066 44.957 45.100 -0.130 0.000 1.057 28 G HN 0.665 nan 8.290 nan 0.000 0.570 29 A N -1.368 121.298 122.820 -0.258 0.000 1.883 29 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 29 A C 2.552 180.009 177.584 -0.213 0.000 1.186 29 A CA 2.310 54.160 52.037 -0.312 0.000 0.624 29 A CB -0.910 17.757 19.000 -0.556 0.000 0.822 29 A HN 0.450 nan 8.150 nan 0.000 0.444 30 V N -0.279 119.550 119.914 -0.142 0.000 2.270 30 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 30 V C 2.840 178.894 176.094 -0.068 0.000 1.043 30 V CA 2.081 64.328 62.300 -0.089 0.000 1.014 30 V CB -1.434 30.362 31.823 -0.044 0.000 0.645 30 V HN 0.617 nan 8.190 nan 0.000 0.447 31 G N -0.834 107.931 108.800 -0.058 0.000 2.408 31 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 31 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 31 G C 1.509 176.391 174.900 -0.031 0.000 1.150 31 G CA 0.781 45.860 45.100 -0.035 0.000 0.776 31 G HN 0.296 nan 8.290 nan 0.000 0.542 32 M N 1.203 120.771 119.600 -0.052 0.000 2.229 32 M HA 0.126 4.605 4.480 -0.001 0.000 0.264 32 M C 2.855 179.156 176.300 0.002 0.000 1.063 32 M CA 0.899 56.181 55.300 -0.030 0.000 1.114 32 M CB -1.110 31.462 32.600 -0.046 0.000 1.387 32 M HN 0.316 nan 8.290 nan 0.000 0.420 33 A N -0.880 121.919 122.820 -0.035 0.000 1.898 33 A HA -0.120 4.199 4.320 -0.001 0.000 0.214 33 A C 2.512 180.137 177.584 0.069 0.000 1.183 33 A CA 1.372 53.427 52.037 0.030 0.000 0.622 33 A CB -1.130 17.819 19.000 -0.085 0.000 0.824 33 A HN 0.533 nan 8.150 nan 0.000 0.444 34 C N -0.700 118.619 119.300 0.030 0.000 2.413 34 C HA -0.047 4.413 4.460 -0.001 0.000 0.276 34 C C 3.305 178.323 174.990 0.046 0.000 1.236 34 C CA 0.978 60.019 59.018 0.038 0.000 1.735 34 C CB -1.415 26.338 27.740 0.021 0.000 2.031 34 C HN 0.698 nan 8.230 nan 0.000 0.474 35 A N -0.051 122.791 122.820 0.037 0.000 1.883 35 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 35 A C 2.009 179.628 177.584 0.059 0.000 1.186 35 A CA 2.046 54.106 52.037 0.039 0.000 0.624 35 A CB -0.619 18.395 19.000 0.024 0.000 0.822 35 A HN 0.490 nan 8.150 nan 0.000 0.444 36 I N -0.218 120.401 120.570 0.082 0.000 2.546 36 I HA -0.089 4.080 4.170 -0.001 0.000 0.255 36 I C 2.343 178.518 176.117 0.096 0.000 1.163 36 I CA 1.519 62.878 61.300 0.098 0.000 1.457 36 I CB -0.203 37.880 38.000 0.139 0.000 1.092 36 I HN 0.214 nan 8.210 nan 0.000 0.434 37 S N 0.327 116.089 115.700 0.103 0.000 2.383 37 S HA -0.053 4.417 4.470 -0.001 0.000 0.227 37 S C 2.029 176.669 174.600 0.067 0.000 1.026 37 S CA 1.447 59.700 58.200 0.089 0.000 0.981 37 S CB -0.344 62.912 63.200 0.094 0.000 0.818 37 S HN 0.442 nan 8.310 nan 0.000 0.472 38 I N 1.298 121.904 120.570 0.060 0.000 2.394 38 I HA -0.121 4.048 4.170 -0.001 0.000 0.251 38 I C 1.882 178.029 176.117 0.051 0.000 1.136 38 I CA 0.912 62.242 61.300 0.051 0.000 1.425 38 I CB -0.290 37.736 38.000 0.045 0.000 1.079 38 I HN 0.220 nan 8.210 nan 0.000 0.425 39 L N -0.332 120.924 121.223 0.054 0.000 2.141 39 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 39 L C 2.414 179.318 176.870 0.057 0.000 1.094 39 L CA 1.271 56.144 54.840 0.054 0.000 0.763 39 L CB -0.317 41.777 42.059 0.058 0.000 0.908 39 L HN 0.279 nan 8.230 nan 0.000 0.437 40 M N -1.114 118.521 119.600 0.058 0.000 2.558 40 M HA -0.068 4.411 4.480 -0.001 0.000 0.255 40 M C 1.549 177.877 176.300 0.047 0.000 1.113 40 M CA 1.077 56.409 55.300 0.053 0.000 1.097 40 M CB 0.094 32.723 32.600 0.049 0.000 1.426 40 M HN 0.072 nan 8.290 nan 0.000 0.488 41 K N -0.107 120.322 120.400 0.048 0.000 2.374 41 K HA 0.028 4.347 4.320 -0.001 0.000 0.196 41 K C -0.505 176.121 176.600 0.044 0.000 1.023 41 K CA 0.014 56.328 56.287 0.045 0.000 1.103 41 K CB 0.511 33.040 32.500 0.048 0.000 0.848 41 K HN 0.050 nan 8.250 nan 0.000 0.528 42 D N 0.594 121.020 120.400 0.044 0.000 2.775 42 D HA -0.162 4.477 4.640 -0.001 0.000 0.235 42 D C 0.236 176.560 176.300 0.041 0.000 1.120 42 D CA 0.557 54.582 54.000 0.042 0.000 0.708 42 D CB -1.320 39.503 40.800 0.039 0.000 1.084 42 D HN 0.240 nan 8.370 nan 0.000 0.434 43 L N -1.578 119.670 121.223 0.042 0.000 2.558 43 L HA 0.343 4.682 4.340 -0.001 0.000 0.225 43 L C 1.145 178.039 176.870 0.041 0.000 1.128 43 L CA 0.746 55.611 54.840 0.042 0.000 0.868 43 L CB 0.074 42.159 42.059 0.043 0.000 1.006 43 L HN 0.254 nan 8.230 nan 0.000 0.454 44 A N -0.027 122.818 122.820 0.040 0.000 2.572 44 A HA 0.473 4.792 4.320 -0.001 0.000 0.295 44 A C -0.797 176.812 177.584 0.042 0.000 1.072 44 A CA -0.484 51.578 52.037 0.041 0.000 0.691 44 A CB 1.151 20.175 19.000 0.041 0.000 1.291 44 A HN 0.142 nan 8.150 nan 0.000 0.404 45 D N 0.019 120.447 120.400 0.046 0.000 2.395 45 D HA 0.218 4.857 4.640 -0.001 0.000 0.213 45 D C 0.146 176.480 176.300 0.058 0.000 1.110 45 D CA 0.328 54.358 54.000 0.050 0.000 0.835 45 D CB 0.564 41.397 40.800 0.055 0.000 0.965 45 D HN 0.601 nan 8.370 nan 0.000 0.505 46 E N -0.163 120.070 120.200 0.056 0.000 2.343 46 E HA 0.418 4.768 4.350 -0.001 0.000 0.286 46 E C -2.190 174.436 176.600 0.042 0.000 0.915 46 E CA -0.913 55.520 56.400 0.056 0.000 0.784 46 E CB 1.565 31.320 29.700 0.092 0.000 1.251 46 E HN 0.047 nan 8.360 nan 0.000 0.407 47 L N 3.729 124.969 121.223 0.029 0.000 2.333 47 L HA 0.891 5.230 4.340 -0.001 0.000 0.280 47 L C -1.383 175.491 176.870 0.008 0.000 1.004 47 L CA -0.307 54.546 54.840 0.021 0.000 0.820 47 L CB 1.610 43.681 42.059 0.019 0.000 1.247 47 L HN 0.617 nan 8.230 nan 0.000 0.416 48 A N 6.119 128.941 122.820 0.002 0.000 2.330 48 A HA 0.813 5.132 4.320 -0.001 0.000 0.327 48 A C -1.228 176.332 177.584 -0.039 0.000 1.155 48 A CA -0.585 51.440 52.037 -0.021 0.000 0.803 48 A CB 0.743 19.729 19.000 -0.023 0.000 1.208 48 A HN 0.725 nan 8.150 nan 0.000 0.477 49 L N 2.826 124.012 121.223 -0.062 0.000 2.341 49 L HA 0.742 5.081 4.340 -0.001 0.000 0.278 49 L C -0.275 176.517 176.870 -0.131 0.000 1.005 49 L CA -1.013 53.780 54.840 -0.078 0.000 0.818 49 L CB 1.648 43.669 42.059 -0.064 0.000 1.259 49 L HN 0.583 nan 8.230 nan 0.000 0.418 50 V N 0.417 120.232 119.914 -0.165 0.000 2.735 50 V HA 0.733 4.852 4.120 -0.001 0.000 0.310 50 V C -1.497 174.490 176.094 -0.178 0.000 1.061 50 V CA -0.087 62.060 62.300 -0.253 0.000 0.913 50 V CB 2.217 33.703 31.823 -0.562 0.000 1.005 50 V HN 0.902 nan 8.190 nan 0.000 0.428 51 D N 2.268 122.574 120.400 -0.157 0.000 2.623 51 D HA 0.283 4.922 4.640 -0.001 0.000 0.241 51 D C 0.711 176.969 176.300 -0.070 0.000 1.241 51 D CA 0.198 54.144 54.000 -0.090 0.000 0.788 51 D CB 2.640 43.399 40.800 -0.070 0.000 1.413 51 D HN 0.741 nan 8.370 nan 0.000 0.429 52 V N -0.068 119.829 119.914 -0.028 0.000 2.626 52 V HA 0.045 4.165 4.120 -0.001 0.000 0.252 52 V C 1.430 177.503 176.094 -0.035 0.000 1.067 52 V CA 0.931 63.217 62.300 -0.023 0.000 1.081 52 V CB -0.701 31.110 31.823 -0.020 0.000 0.686 52 V HN 0.448 nan 8.190 nan 0.000 0.468 53 M N 1.188 120.764 119.600 -0.040 0.000 2.383 53 M HA 0.183 4.662 4.480 -0.001 0.000 0.337 53 M C 1.189 177.463 176.300 -0.043 0.000 1.422 53 M CA 0.202 55.478 55.300 -0.040 0.000 1.333 53 M CB 0.572 33.148 32.600 -0.041 0.000 1.488 53 M HN 0.320 nan 8.290 nan 0.000 0.454 54 E N 1.305 121.482 120.200 -0.039 0.000 2.070 54 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 54 E C 0.953 177.528 176.600 -0.041 0.000 1.004 54 E CA 1.565 57.941 56.400 -0.040 0.000 0.805 54 E CB 0.228 29.909 29.700 -0.032 0.000 0.744 54 E HN 0.672 nan 8.360 nan 0.000 0.451 55 D N -0.219 120.160 120.400 -0.036 0.000 2.103 55 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 55 D C 1.775 178.051 176.300 -0.039 0.000 0.978 55 D CA 0.934 54.914 54.000 -0.034 0.000 0.829 55 D CB -0.037 40.746 40.800 -0.028 0.000 0.981 55 D HN -0.012 nan 8.370 nan 0.000 0.464 56 K N 0.088 120.464 120.400 -0.041 0.000 2.025 56 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 56 K C 2.032 178.601 176.600 -0.052 0.000 1.049 56 K CA 0.505 56.765 56.287 -0.045 0.000 0.933 56 K CB -0.221 32.251 32.500 -0.047 0.000 0.714 56 K HN -0.028 nan 8.250 nan 0.000 0.438 57 L N 2.342 123.532 121.223 -0.056 0.000 1.976 57 L HA -0.302 4.037 4.340 -0.001 0.000 0.223 57 L C 2.266 179.099 176.870 -0.063 0.000 1.081 57 L CA 2.170 56.972 54.840 -0.063 0.000 0.784 57 L CB -0.810 41.208 42.059 -0.070 0.000 0.896 57 L HN 0.212 nan 8.230 nan 0.000 0.438 58 K N -1.314 119.050 120.400 -0.059 0.000 2.032 58 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 58 K C 1.924 178.482 176.600 -0.069 0.000 1.048 58 K CA 1.575 57.827 56.287 -0.059 0.000 0.927 58 K CB -0.675 31.796 32.500 -0.049 0.000 0.712 58 K HN 0.554 nan 8.250 nan 0.000 0.441 59 G N 0.761 109.524 108.800 -0.063 0.000 2.422 59 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 59 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 59 G C 1.259 176.111 174.900 -0.081 0.000 1.140 59 G CA 0.387 45.444 45.100 -0.071 0.000 0.775 59 G HN 0.267 nan 8.290 nan 0.000 0.545 60 E N 0.162 120.322 120.200 -0.066 0.000 2.031 60 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 60 E C 2.351 178.910 176.600 -0.069 0.000 0.994 60 E CA 0.716 57.081 56.400 -0.058 0.000 0.800 60 E CB -0.571 29.099 29.700 -0.050 0.000 0.752 60 E HN 0.467 nan 8.360 nan 0.000 0.447 61 M N 0.083 119.639 119.600 -0.073 0.000 2.110 61 M HA -0.251 4.228 4.480 -0.001 0.000 0.257 61 M C 2.269 178.500 176.300 -0.114 0.000 1.071 61 M CA 1.793 57.048 55.300 -0.075 0.000 1.096 61 M CB -0.188 32.371 32.600 -0.068 0.000 1.300 61 M HN 0.077 nan 8.290 nan 0.000 0.411 62 M N -0.467 119.029 119.600 -0.173 0.000 2.149 62 M HA -0.229 4.250 4.480 -0.001 0.000 0.261 62 M C 1.674 177.650 176.300 -0.540 0.000 1.064 62 M CA 1.787 56.874 55.300 -0.355 0.000 1.102 62 M CB -0.854 31.515 32.600 -0.385 0.000 1.369 62 M HN 0.348 nan 8.290 nan 0.000 0.408 63 D N 0.769 120.989 120.400 -0.301 0.000 2.103 63 D HA -0.069 4.570 4.640 -0.001 0.000 0.199 63 D C 2.039 178.306 176.300 -0.056 0.000 0.978 63 D CA 1.106 54.995 54.000 -0.185 0.000 0.829 63 D CB -0.061 40.696 40.800 -0.072 0.000 0.981 63 D HN 0.245 nan 8.370 nan 0.000 0.464 64 L N 0.290 121.492 121.223 -0.035 0.000 1.990 64 L HA -0.258 4.081 4.340 -0.001 0.000 0.213 64 L C 2.679 179.571 176.870 0.036 0.000 1.072 64 L CA 1.554 56.404 54.840 0.016 0.000 0.755 64 L CB -0.724 41.338 42.059 0.005 0.000 0.889 64 L HN 0.200 nan 8.230 nan 0.000 0.432 65 Q N -0.788 119.012 119.800 0.000 0.000 2.077 65 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 65 Q C 2.041 178.137 176.000 0.158 0.000 0.989 65 Q CA 1.903 57.736 55.803 0.051 0.000 0.853 65 Q CB -0.441 28.315 28.738 0.031 0.000 0.907 65 Q HN 0.653 nan 8.270 nan 0.000 0.418 66 H N -0.989 118.091 119.070 0.016 0.000 2.431 66 H HA -0.119 4.436 4.556 -0.001 0.000 0.297 66 H C 1.605 176.963 175.328 0.050 0.000 1.115 66 H CA 0.436 56.499 56.048 0.026 0.000 1.277 66 H CB -0.055 29.731 29.762 0.040 0.000 1.372 66 H HN 0.347 nan 8.280 nan 0.000 0.516 67 G N -0.620 108.309 108.800 0.216 0.000 3.440 67 G HA2 0.017 3.976 3.960 -0.001 0.000 0.263 67 G HA3 0.017 3.976 3.960 -0.001 0.000 0.263 67 G C 1.097 176.053 174.900 0.092 0.000 1.236 67 G CA -0.103 45.143 45.100 0.243 0.000 0.927 67 G HN 0.191 nan 8.290 nan 0.000 0.530 68 S N 0.529 116.222 115.700 -0.012 0.000 2.368 68 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 68 S C 2.149 176.662 174.600 -0.145 0.000 1.029 68 S CA 0.717 58.889 58.200 -0.046 0.000 0.988 68 S CB -0.200 62.975 63.200 -0.042 0.000 0.838 68 S HN 0.367 nan 8.310 nan 0.000 0.462 69 L N 0.968 121.987 121.223 -0.340 0.000 2.270 69 L HA -0.078 4.261 4.340 -0.001 0.000 0.217 69 L C 0.964 177.521 176.870 -0.521 0.000 1.107 69 L CA 1.750 56.275 54.840 -0.525 0.000 0.772 69 L CB -0.583 40.978 42.059 -0.831 0.000 0.902 69 L HN 0.317 nan 8.230 nan 0.000 0.439 70 F N -1.903 118.057 119.950 0.017 0.000 2.653 70 F HA 0.322 4.848 4.527 -0.001 0.000 0.304 70 F C 0.512 176.323 175.800 0.017 0.000 1.092 70 F CA -0.579 57.430 58.000 0.015 0.000 1.279 70 F CB 0.086 39.096 39.000 0.016 0.000 1.044 70 F HN -0.134 nan 8.300 nan 0.000 0.564 71 L N -0.416 120.869 121.223 0.103 0.000 2.230 71 L HA 0.624 4.963 4.340 -0.001 0.000 0.255 71 L C 0.499 177.395 176.870 0.044 0.000 1.039 71 L CA -1.130 53.760 54.840 0.083 0.000 0.846 71 L CB 1.346 43.453 42.059 0.079 0.000 1.419 71 L HN -0.242 nan 8.230 nan 0.000 0.435 72 R N 0.080 120.605 120.500 0.042 0.000 2.727 72 R HA 0.313 4.652 4.340 -0.001 0.000 0.410 72 R C -1.139 175.179 176.300 0.029 0.000 1.101 72 R CA -0.164 55.954 56.100 0.030 0.000 1.045 72 R CB 0.809 31.129 30.300 0.033 0.000 1.380 72 R HN 0.517 nan 8.270 nan 0.000 0.587 73 T N 2.109 116.680 114.554 0.028 0.000 2.847 73 T HA 0.290 4.639 4.350 -0.001 0.000 0.291 73 T C -1.773 172.937 174.700 0.017 0.000 0.998 73 T CA -0.998 61.118 62.100 0.027 0.000 0.967 73 T CB 2.562 71.450 68.868 0.032 0.000 0.954 73 T HN 0.019 nan 8.240 nan 0.000 0.441 74 P HA 0.230 nan 4.420 nan 0.000 0.245 74 P C -0.019 177.274 177.300 -0.012 0.000 1.203 74 P CA 0.141 63.240 63.100 -0.002 0.000 0.792 74 P CB 0.632 32.329 31.700 -0.004 0.000 0.997 75 K N 0.856 121.253 120.400 -0.004 0.000 2.413 75 K HA 0.513 4.832 4.320 -0.001 0.000 0.257 75 K C -0.556 176.042 176.600 -0.003 0.000 0.946 75 K CA -0.622 55.656 56.287 -0.016 0.000 0.823 75 K CB 1.832 34.314 32.500 -0.030 0.000 1.109 75 K HN 0.045 nan 8.250 nan 0.000 0.427 76 I N 3.503 124.066 120.570 -0.010 0.000 2.436 76 I HA 0.418 4.587 4.170 -0.001 0.000 0.289 76 I C -0.115 175.989 176.117 -0.022 0.000 1.010 76 I CA -1.200 60.094 61.300 -0.010 0.000 1.098 76 I CB 1.885 39.882 38.000 -0.006 0.000 1.266 76 I HN 0.219 nan 8.210 nan 0.000 0.434 77 V N 2.428 122.326 119.914 -0.026 0.000 3.078 77 V HA 0.970 5.089 4.120 -0.001 0.000 0.311 77 V C -0.433 175.631 176.094 -0.050 0.000 1.138 77 V CA -0.484 61.795 62.300 -0.036 0.000 1.007 77 V CB 1.870 33.675 31.823 -0.030 0.000 1.045 77 V HN 0.835 nan 8.190 nan 0.000 0.432 78 S N 0.244 115.906 115.700 -0.063 0.000 2.615 78 S HA 1.033 5.502 4.470 -0.001 0.000 0.269 78 S C -0.338 174.204 174.600 -0.098 0.000 1.161 78 S CA -0.165 57.984 58.200 -0.085 0.000 0.817 78 S CB 1.376 64.528 63.200 -0.079 0.000 1.131 78 S HN 2.719 nan 8.310 nan 0.000 0.467 79 G N 0.043 108.766 108.800 -0.129 0.000 2.377 79 G HA2 0.397 4.356 3.960 -0.001 0.000 0.297 79 G HA3 0.397 4.356 3.960 -0.001 0.000 0.297 79 G C -0.433 174.363 174.900 -0.174 0.000 1.547 79 G CA -0.558 44.465 45.100 -0.128 0.000 0.833 79 G HN 0.714 nan 8.290 nan 0.000 0.583 80 K N -0.714 119.611 120.400 -0.125 0.000 2.103 80 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 80 K C 0.491 177.022 176.600 -0.115 0.000 1.052 80 K CA 0.827 57.045 56.287 -0.115 0.000 0.945 80 K CB 0.119 32.595 32.500 -0.040 0.000 0.722 80 K HN 0.512 nan 8.250 nan 0.000 0.443 81 D N -0.490 119.865 120.400 -0.076 0.000 2.317 81 D HA -0.047 4.592 4.640 -0.001 0.000 0.252 81 D C 0.140 176.368 176.300 -0.121 0.000 1.174 81 D CA -0.083 53.909 54.000 -0.014 0.000 0.866 81 D CB 0.652 41.441 40.800 -0.018 0.000 1.127 81 D HN 0.052 nan 8.370 nan 0.000 0.467 82 Y N 1.814 121.988 120.300 -0.210 0.000 2.680 82 Y HA -0.147 4.402 4.550 -0.002 0.000 0.303 82 Y C 2.524 177.967 175.900 -0.762 0.000 1.166 82 Y CA 0.709 58.617 58.100 -0.321 0.000 1.344 82 Y CB -0.246 38.123 38.460 -0.151 0.000 1.002 82 Y HN 0.430 nan 8.280 nan 0.000 0.537 83 S N -0.779 114.405 115.700 -0.859 0.000 2.402 83 S HA -0.235 4.235 4.470 -0.001 0.000 0.233 83 S C 2.109 176.468 174.600 -0.401 0.000 1.030 83 S CA 1.333 58.932 58.200 -1.002 0.000 1.003 83 S CB -1.463 61.446 63.200 -0.486 0.000 0.813 83 S HN 0.443 nan 8.310 nan 0.000 0.477 84 V N 1.473 121.234 119.914 -0.255 0.000 3.026 84 V HA -0.072 4.047 4.120 -0.001 0.000 0.265 84 V C 2.258 178.302 176.094 -0.084 0.000 1.121 84 V CA 1.751 63.973 62.300 -0.130 0.000 1.142 84 V CB -1.940 29.813 31.823 -0.117 0.000 0.730 84 V HN 0.768 nan 8.190 nan 0.000 0.503 85 T N -2.055 112.443 114.554 -0.093 0.000 3.086 85 T HA 0.475 4.824 4.350 -0.001 0.000 0.250 85 T C 0.962 175.708 174.700 0.077 0.000 1.074 85 T CA 0.378 62.483 62.100 0.008 0.000 0.988 85 T CB -0.320 68.588 68.868 0.067 0.000 0.988 85 T HN 1.079 nan 8.240 nan 0.000 0.530 86 A N 2.456 125.325 122.820 0.082 0.000 2.580 86 A HA 0.266 4.585 4.320 -0.001 0.000 0.244 86 A C 0.825 178.473 177.584 0.107 0.000 1.045 86 A CA 0.172 52.307 52.037 0.164 0.000 0.761 86 A CB -0.695 18.411 19.000 0.176 0.000 0.962 86 A HN 0.622 nan 8.150 nan 0.000 0.512 87 N N 0.521 119.285 118.700 0.107 0.000 2.862 87 N HA -0.127 4.613 4.740 -0.001 0.000 0.248 87 N C -0.421 175.132 175.510 0.072 0.000 1.116 87 N CA 1.145 54.241 53.050 0.076 0.000 0.727 87 N CB -1.595 36.921 38.487 0.047 0.000 1.083 87 N HN 0.615 nan 8.380 nan 0.000 0.555 88 S N 0.273 116.025 115.700 0.087 0.000 2.562 88 S HA 0.259 4.729 4.470 -0.001 0.000 0.275 88 S C 1.483 176.134 174.600 0.086 0.000 1.281 88 S CA -0.618 57.630 58.200 0.080 0.000 1.045 88 S CB 2.001 65.251 63.200 0.085 0.000 0.962 88 S HN 0.083 nan 8.310 nan 0.000 0.503 89 K N 0.608 121.051 120.400 0.072 0.000 2.167 89 K HA 0.114 4.434 4.320 -0.001 0.000 0.203 89 K C -0.026 176.622 176.600 0.080 0.000 1.052 89 K CA 0.649 56.978 56.287 0.070 0.000 0.956 89 K CB -0.089 32.443 32.500 0.054 0.000 0.735 89 K HN 0.399 nan 8.250 nan 0.000 0.451 90 L N 0.248 121.518 121.223 0.078 0.000 2.505 90 L HA 0.296 4.635 4.340 -0.001 0.000 0.266 90 L C -1.595 175.320 176.870 0.075 0.000 0.954 90 L CA -0.644 54.244 54.840 0.079 0.000 0.852 90 L CB 2.289 44.386 42.059 0.064 0.000 1.282 90 L HN -0.305 nan 8.230 nan 0.000 0.403 91 V N 6.158 126.121 119.914 0.083 0.000 2.448 91 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 91 V C -0.099 176.025 176.094 0.049 0.000 1.025 91 V CA -0.417 61.922 62.300 0.065 0.000 0.859 91 V CB 1.644 33.508 31.823 0.069 0.000 0.988 91 V HN 0.603 nan 8.190 nan 0.000 0.431 92 I N 5.703 126.294 120.570 0.035 0.000 2.339 92 I HA 0.418 4.587 4.170 -0.001 0.000 0.290 92 I C -0.507 175.620 176.117 0.018 0.000 0.994 92 I CA -0.392 60.926 61.300 0.029 0.000 1.191 92 I CB 1.384 39.400 38.000 0.026 0.000 1.343 92 I HN 0.366 nan 8.210 nan 0.000 0.458 93 I N 5.946 126.527 120.570 0.019 0.000 2.307 93 I HA 0.183 4.353 4.170 -0.001 0.000 0.289 93 I C 1.137 177.292 176.117 0.063 0.000 1.021 93 I CA -0.099 61.205 61.300 0.007 0.000 1.224 93 I CB 0.788 38.753 38.000 -0.059 0.000 1.376 93 I HN 0.659 nan 8.210 nan 0.000 0.470 94 T N 1.243 115.826 114.554 0.047 0.000 3.040 94 T HA 0.354 4.703 4.350 -0.001 0.000 0.266 94 T C 0.807 175.546 174.700 0.065 0.000 1.005 94 T CA -0.165 61.965 62.100 0.051 0.000 0.906 94 T CB 0.407 69.283 68.868 0.012 0.000 1.082 94 T HN 0.534 nan 8.240 nan 0.000 0.531 95 A N 0.637 123.506 122.820 0.082 0.000 2.462 95 A HA 0.695 5.014 4.320 -0.001 0.000 0.243 95 A C 0.988 178.656 177.584 0.139 0.000 1.076 95 A CA 0.420 52.509 52.037 0.087 0.000 0.773 95 A CB -0.642 18.407 19.000 0.083 0.000 1.010 95 A HN 1.527 nan 8.150 nan 0.000 0.493 96 G N -0.892 107.962 108.800 0.090 0.000 2.361 96 G HA2 0.565 4.524 3.960 -0.001 0.000 0.331 96 G HA3 0.565 4.524 3.960 -0.001 0.000 0.331 96 G C -0.248 174.677 174.900 0.041 0.000 1.324 96 G CA -0.152 45.002 45.100 0.089 0.000 0.984 96 G HN 2.048 nan 8.290 nan 0.000 0.586 97 A N -0.250 122.589 122.820 0.032 0.000 2.425 97 A HA 0.742 5.062 4.320 -0.001 0.000 0.242 97 A C 0.903 178.498 177.584 0.017 0.000 1.077 97 A CA 1.039 53.085 52.037 0.016 0.000 0.781 97 A CB 0.198 19.206 19.000 0.012 0.000 1.020 97 A HN 1.558 nan 8.150 nan 0.000 0.494 98 R N 0.813 121.322 120.500 0.014 0.000 2.919 98 R HA 0.502 4.842 4.340 -0.001 0.000 0.260 98 R C -1.084 175.237 176.300 0.036 0.000 1.067 98 R CA -0.867 55.249 56.100 0.027 0.000 1.003 98 R CB 0.794 31.109 30.300 0.025 0.000 1.192 98 R HN 0.715 nan 8.270 nan 0.000 0.488 99 Q N 2.067 121.897 119.800 0.051 0.000 2.271 99 Q HA 0.042 4.381 4.340 -0.001 0.000 0.273 99 Q C -0.323 175.714 176.000 0.063 0.000 1.051 99 Q CA -0.199 55.639 55.803 0.058 0.000 0.901 99 Q CB 0.545 29.327 28.738 0.074 0.000 1.174 99 Q HN 0.328 nan 8.270 nan 0.000 0.385 100 Q N 1.659 121.491 119.800 0.054 0.000 2.535 100 Q HA -0.020 4.319 4.340 -0.001 0.000 0.228 100 Q C -0.156 175.890 176.000 0.077 0.000 1.062 100 Q CA 0.080 55.916 55.803 0.055 0.000 0.967 100 Q CB 0.375 29.139 28.738 0.043 0.000 1.273 100 Q HN 0.601 nan 8.270 nan 0.000 0.554 101 E N -0.410 119.835 120.200 0.075 0.000 2.606 101 E HA 0.056 4.405 4.350 -0.001 0.000 0.248 101 E C 0.515 177.215 176.600 0.167 0.000 1.005 101 E CA 0.882 57.346 56.400 0.108 0.000 0.946 101 E CB -0.228 29.511 29.700 0.065 0.000 0.928 101 E HN 0.773 nan 8.360 nan 0.000 0.494 102 G N 3.889 112.865 108.800 0.293 0.000 2.217 102 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.246 102 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.246 102 G C 0.226 175.165 174.900 0.065 0.000 0.990 102 G CA 0.373 45.579 45.100 0.178 0.000 0.627 102 G HN 0.620 nan 8.290 nan 0.000 0.522 103 E N 1.180 121.430 120.200 0.084 0.000 2.338 103 E HA 0.544 4.893 4.350 -0.001 0.000 0.272 103 E C 0.626 177.250 176.600 0.040 0.000 1.029 103 E CA 0.259 56.687 56.400 0.048 0.000 0.872 103 E CB 0.648 30.377 29.700 0.047 0.000 1.015 103 E HN 0.268 nan 8.360 nan 0.000 0.417 104 S N 2.957 118.668 115.700 0.018 0.000 2.632 104 S HA 0.231 4.700 4.470 -0.001 0.000 0.271 104 S C 0.912 175.527 174.600 0.026 0.000 1.260 104 S CA -0.442 57.768 58.200 0.016 0.000 1.010 104 S CB 1.051 64.251 63.200 0.000 0.000 0.965 104 S HN 0.680 nan 8.310 nan 0.000 0.534 105 R N 1.417 121.937 120.500 0.034 0.000 2.090 105 R HA 0.100 4.439 4.340 -0.001 0.000 0.228 105 R C 1.801 178.116 176.300 0.025 0.000 1.110 105 R CA 1.331 57.457 56.100 0.044 0.000 0.973 105 R CB -0.490 29.855 30.300 0.076 0.000 0.869 105 R HN 0.634 nan 8.270 nan 0.000 0.440 106 L N 1.147 122.381 121.223 0.018 0.000 2.642 106 L HA -0.106 4.233 4.340 -0.001 0.000 0.236 106 L C 1.874 178.741 176.870 -0.005 0.000 1.169 106 L CA 0.740 55.583 54.840 0.005 0.000 0.851 106 L CB -0.625 41.437 42.059 0.004 0.000 0.968 106 L HN 0.346 nan 8.230 nan 0.000 0.453 107 N N 0.442 119.141 118.700 -0.001 0.000 2.353 107 N HA 0.016 4.755 4.740 -0.001 0.000 0.185 107 N C 1.525 177.030 175.510 -0.009 0.000 1.098 107 N CA 0.162 53.209 53.050 -0.005 0.000 0.872 107 N CB 0.444 38.931 38.487 0.001 0.000 0.970 107 N HN 0.409 nan 8.380 nan 0.000 0.467 108 L N 0.436 121.653 121.223 -0.010 0.000 2.556 108 L HA 0.068 4.407 4.340 -0.001 0.000 0.226 108 L C 2.341 179.191 176.870 -0.033 0.000 1.089 108 L CA 0.009 54.840 54.840 -0.014 0.000 0.864 108 L CB 0.049 42.105 42.059 -0.006 0.000 1.067 108 L HN -0.039 nan 8.230 nan 0.000 0.477 109 V N -1.780 118.108 119.914 -0.044 0.000 2.324 109 V HA -0.342 3.777 4.120 -0.001 0.000 0.250 109 V C 2.245 178.301 176.094 -0.064 0.000 1.060 109 V CA 1.794 64.053 62.300 -0.069 0.000 1.042 109 V CB -1.003 30.784 31.823 -0.061 0.000 0.650 109 V HN 0.427 nan 8.190 nan 0.000 0.450 110 Q N 0.620 120.391 119.800 -0.049 0.000 1.985 110 Q HA -0.179 4.160 4.340 -0.001 0.000 0.207 110 Q C 2.457 178.438 176.000 -0.032 0.000 0.996 110 Q CA 2.545 58.321 55.803 -0.045 0.000 0.851 110 Q CB -0.517 28.198 28.738 -0.039 0.000 0.921 110 Q HN 0.615 nan 8.270 nan 0.000 0.418 111 R N 0.307 120.794 120.500 -0.021 0.000 2.112 111 R HA -0.186 4.153 4.340 -0.001 0.000 0.242 111 R C 1.960 178.265 176.300 0.008 0.000 1.137 111 R CA 2.088 58.185 56.100 -0.005 0.000 0.944 111 R CB -0.423 29.876 30.300 -0.002 0.000 0.857 111 R HN 0.414 nan 8.270 nan 0.000 0.435 112 N N -0.596 118.093 118.700 -0.019 0.000 2.300 112 N HA -0.065 4.674 4.740 -0.001 0.000 0.179 112 N C 1.694 177.166 175.510 -0.063 0.000 1.016 112 N CA 0.525 53.561 53.050 -0.024 0.000 0.876 112 N CB 0.201 38.629 38.487 -0.098 0.000 0.979 112 N HN -0.036 nan 8.380 nan 0.000 0.432 113 V N 1.965 121.823 119.914 -0.093 0.000 2.324 113 V HA -0.254 3.865 4.120 -0.001 0.000 0.250 113 V C 1.789 177.931 176.094 0.080 0.000 1.060 113 V CA 1.575 63.850 62.300 -0.040 0.000 1.042 113 V CB -0.496 31.297 31.823 -0.050 0.000 0.650 113 V HN 0.388 nan 8.190 nan 0.000 0.450 114 N N 0.104 118.838 118.700 0.057 0.000 2.309 114 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 114 N C 1.747 177.345 175.510 0.147 0.000 1.018 114 N CA 1.716 54.814 53.050 0.081 0.000 0.876 114 N CB -0.264 38.244 38.487 0.036 0.000 0.972 114 N HN 0.757 nan 8.380 nan 0.000 0.434 115 I N -3.150 117.537 120.570 0.194 0.000 2.584 115 I HA -0.005 4.164 4.170 -0.001 0.000 0.255 115 I C 1.500 177.807 176.117 0.317 0.000 1.145 115 I CA 0.673 62.114 61.300 0.235 0.000 1.462 115 I CB -0.379 37.746 38.000 0.208 0.000 1.102 115 I HN -0.265 nan 8.210 nan 0.000 0.433 116 F N 2.657 122.658 119.950 0.084 0.000 2.154 116 F HA -0.146 4.380 4.527 -0.002 0.000 0.301 116 F C 2.468 178.299 175.800 0.052 0.000 1.087 116 F CA 1.579 59.615 58.000 0.061 0.000 1.274 116 F CB -0.558 38.474 39.000 0.053 0.000 1.009 116 F HN 0.036 nan 8.300 nan 0.000 0.485 117 K N -1.417 119.139 120.400 0.260 0.000 2.280 117 K HA -0.195 4.124 4.320 -0.001 0.000 0.202 117 K C 1.996 178.666 176.600 0.118 0.000 1.047 117 K CA 1.306 57.693 56.287 0.166 0.000 0.942 117 K CB -0.439 32.153 32.500 0.154 0.000 0.739 117 K HN 0.285 nan 8.250 nan 0.000 0.457 118 F N 1.029 120.982 119.950 0.004 0.000 2.317 118 F HA 0.090 4.617 4.527 -0.001 0.000 0.290 118 F C 1.801 177.520 175.800 -0.136 0.000 1.075 118 F CA 0.459 58.432 58.000 -0.045 0.000 1.380 118 F CB 0.115 39.111 39.000 -0.007 0.000 1.093 118 F HN -0.184 nan 8.300 nan 0.000 0.524 119 I N 0.062 120.581 120.570 -0.085 0.000 2.193 119 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 119 I C 2.209 178.067 176.117 -0.431 0.000 1.084 119 I CA 0.728 61.871 61.300 -0.262 0.000 1.365 119 I CB -0.417 37.491 38.000 -0.153 0.000 1.064 119 I HN 0.065 nan 8.210 nan 0.000 0.410 120 I N 1.082 121.438 120.570 -0.355 0.000 2.264 120 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 120 I C -0.277 175.625 176.117 -0.358 0.000 1.111 120 I CA 1.939 63.027 61.300 -0.354 0.000 1.382 120 I CB -2.582 35.248 38.000 -0.283 0.000 1.060 120 I HN 0.171 nan 8.210 nan 0.000 0.418 121 P HA -0.010 nan 4.420 nan 0.000 0.224 121 P C 1.402 178.462 177.300 -0.400 0.000 1.157 121 P CA 0.874 63.771 63.100 -0.338 0.000 0.799 121 P CB -0.015 31.517 31.700 -0.280 0.000 0.809 122 N N -0.413 117.932 118.700 -0.592 0.000 2.381 122 N HA -0.094 4.646 4.740 -0.001 0.000 0.182 122 N C 1.659 176.933 175.510 -0.393 0.000 1.025 122 N CA 0.971 53.634 53.050 -0.644 0.000 0.888 122 N CB -0.363 37.336 38.487 -1.314 0.000 0.965 122 N HN 0.096 nan 8.380 nan 0.000 0.438 123 V N 0.260 119.962 119.914 -0.353 0.000 2.500 123 V HA -0.019 4.100 4.120 -0.001 0.000 0.243 123 V C 2.069 178.138 176.094 -0.041 0.000 1.039 123 V CA 1.187 63.429 62.300 -0.095 0.000 1.053 123 V CB -0.453 31.345 31.823 -0.043 0.000 0.695 123 V HN 0.092 nan 8.190 nan 0.000 0.463 124 V N -0.737 119.087 119.914 -0.149 0.000 3.383 124 V HA 0.001 4.120 4.120 -0.001 0.000 0.272 124 V C 2.191 178.256 176.094 -0.048 0.000 1.181 124 V CA 2.215 64.467 62.300 -0.079 0.000 1.171 124 V CB -1.247 30.387 31.823 -0.315 0.000 0.800 124 V HN 0.719 nan 8.190 nan 0.000 0.515 125 K N -0.729 119.594 120.400 -0.128 0.000 2.214 125 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 125 K C 1.822 178.219 176.600 -0.339 0.000 1.049 125 K CA 0.646 56.781 56.287 -0.253 0.000 0.978 125 K CB -0.081 32.210 32.500 -0.349 0.000 0.842 125 K HN 0.479 nan 8.250 nan 0.000 0.474 126 Y N 0.479 120.756 120.300 -0.039 0.000 2.517 126 Y HA 0.167 4.717 4.550 -0.002 0.000 0.281 126 Y C 0.556 176.461 175.900 0.009 0.000 1.125 126 Y CA 0.208 58.306 58.100 -0.004 0.000 1.283 126 Y CB 0.938 39.415 38.460 0.028 0.000 1.042 126 Y HN -0.108 nan 8.280 nan 0.000 0.547 127 S N 0.684 116.458 115.700 0.124 0.000 2.300 127 S HA 0.178 4.647 4.470 -0.001 0.000 0.172 127 S C -2.002 172.658 174.600 0.099 0.000 1.484 127 S CA -0.856 57.408 58.200 0.108 0.000 1.265 127 S CB 0.513 63.801 63.200 0.146 0.000 1.313 127 S HN 0.078 nan 8.310 nan 0.000 0.387 128 P HA -0.127 nan 4.420 nan 0.000 0.223 128 P C 0.591 177.728 177.300 -0.272 0.000 1.144 128 P CA 1.203 64.260 63.100 -0.072 0.000 0.783 128 P CB 0.005 31.553 31.700 -0.253 0.000 0.771 129 H N -1.184 117.858 119.070 -0.046 0.000 2.586 129 H HA 0.106 4.662 4.556 -0.001 0.000 0.273 129 H C 1.134 176.395 175.328 -0.111 0.000 0.997 129 H CA -0.502 55.457 56.048 -0.148 0.000 1.177 129 H CB -0.749 28.962 29.762 -0.085 0.000 1.471 129 H HN 0.273 nan 8.280 nan 0.000 0.538 130 C N 1.321 120.687 119.300 0.110 0.000 2.705 130 C HA 0.429 4.888 4.460 -0.001 0.000 0.382 130 C C 0.520 175.611 174.990 0.169 0.000 1.322 130 C CA -1.077 58.036 59.018 0.158 0.000 2.290 130 C CB 0.484 28.343 27.740 0.198 0.000 2.650 130 C HN 0.122 nan 8.230 nan 0.000 0.695 131 K N 1.246 121.739 120.400 0.156 0.000 2.143 131 K HA 0.653 4.972 4.320 -0.001 0.000 0.272 131 K C -0.491 176.232 176.600 0.205 0.000 1.001 131 K CA -0.074 56.323 56.287 0.183 0.000 0.915 131 K CB 0.813 33.385 32.500 0.120 0.000 1.047 131 K HN 0.661 nan 8.250 nan 0.000 0.458 132 L N 3.497 124.860 121.223 0.234 0.000 2.282 132 L HA 0.446 4.785 4.340 -0.001 0.000 0.288 132 L C -0.714 176.230 176.870 0.123 0.000 1.033 132 L CA -0.711 54.222 54.840 0.155 0.000 0.807 132 L CB 0.826 42.961 42.059 0.126 0.000 1.209 132 L HN 0.376 nan 8.230 nan 0.000 0.423 133 L N 4.884 126.160 121.223 0.087 0.000 2.343 133 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 133 L C -0.976 175.936 176.870 0.070 0.000 0.996 133 L CA -0.588 54.298 54.840 0.076 0.000 0.831 133 L CB 1.945 44.038 42.059 0.057 0.000 1.232 133 L HN 0.281 nan 8.230 nan 0.000 0.413 134 V N 6.193 126.156 119.914 0.082 0.000 2.364 134 V HA 0.191 4.310 4.120 -0.001 0.000 0.272 134 V C 0.774 176.913 176.094 0.075 0.000 1.036 134 V CA -0.195 62.173 62.300 0.112 0.000 0.880 134 V CB 1.551 33.463 31.823 0.148 0.000 0.991 134 V HN 0.720 nan 8.190 nan 0.000 0.460 135 V N 2.718 122.681 119.914 0.083 0.000 3.048 135 V HA 0.052 4.171 4.120 -0.001 0.000 0.241 135 V C 1.253 177.364 176.094 0.027 0.000 1.129 135 V CA 0.383 62.699 62.300 0.028 0.000 1.128 135 V CB 0.281 32.115 31.823 0.018 0.000 0.849 135 V HN 0.777 nan 8.190 nan 0.000 0.475 136 S N 1.744 117.503 115.700 0.099 0.000 2.550 136 S HA 0.042 4.511 4.470 -0.001 0.000 0.285 136 S C 0.201 174.803 174.600 0.003 0.000 1.326 136 S CA 0.259 58.508 58.200 0.083 0.000 1.037 136 S CB 0.009 63.324 63.200 0.191 0.000 0.838 136 S HN 0.472 nan 8.310 nan 0.000 0.519 137 N N 1.902 120.598 118.700 -0.006 0.000 2.466 137 N HA 0.394 5.133 4.740 -0.001 0.000 0.294 137 N C -2.903 172.580 175.510 -0.046 0.000 1.129 137 N CA -1.761 51.282 53.050 -0.011 0.000 0.931 137 N CB 1.091 39.601 38.487 0.038 0.000 1.193 137 N HN 0.216 nan 8.380 nan 0.000 0.500 138 P HA 0.026 nan 4.420 nan 0.000 0.276 138 P C 1.032 178.320 177.300 -0.020 0.000 1.264 138 P CA -0.125 62.979 63.100 0.007 0.000 0.769 138 P CB 0.785 32.491 31.700 0.010 0.000 0.840 139 V N 3.252 123.160 119.914 -0.010 0.000 2.626 139 V HA -0.194 3.926 4.120 -0.001 0.000 0.252 139 V C 1.275 177.363 176.094 -0.009 0.000 1.067 139 V CA 2.052 64.327 62.300 -0.043 0.000 1.081 139 V CB -0.563 31.185 31.823 -0.124 0.000 0.686 139 V HN 0.415 nan 8.190 nan 0.000 0.468 140 D N -0.093 120.329 120.400 0.036 0.000 2.120 140 D HA -0.043 4.596 4.640 -0.001 0.000 0.202 140 D C 2.125 178.454 176.300 0.048 0.000 0.972 140 D CA 1.554 55.599 54.000 0.075 0.000 0.837 140 D CB -0.035 40.835 40.800 0.117 0.000 0.989 140 D HN 0.459 nan 8.370 nan 0.000 0.469 141 I N 0.903 121.491 120.570 0.031 0.000 2.179 141 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 141 I C 2.386 178.515 176.117 0.020 0.000 1.088 141 I CA 0.854 62.174 61.300 0.034 0.000 1.357 141 I CB -0.157 37.845 38.000 0.003 0.000 1.051 141 I HN -0.039 nan 8.210 nan 0.000 0.409 142 L N -0.093 121.072 121.223 -0.097 0.000 2.291 142 L HA -0.134 4.205 4.340 -0.001 0.000 0.214 142 L C 2.515 179.326 176.870 -0.097 0.000 1.120 142 L CA 0.927 55.623 54.840 -0.239 0.000 0.799 142 L CB -0.697 41.035 42.059 -0.546 0.000 0.925 142 L HN 0.270 nan 8.230 nan 0.000 0.446 143 T N -0.973 113.514 114.554 -0.112 0.000 2.643 143 T HA -0.280 4.069 4.350 -0.001 0.000 0.264 143 T C 1.673 176.062 174.700 -0.518 0.000 1.045 143 T CA 1.610 63.577 62.100 -0.223 0.000 1.155 143 T CB -0.491 68.208 68.868 -0.280 0.000 0.863 143 T HN 0.311 nan 8.240 nan 0.000 0.420 144 Y N 1.951 121.680 120.300 -0.952 0.000 2.096 144 Y HA -0.279 4.270 4.550 -0.002 0.000 0.276 144 Y C 2.278 178.133 175.900 -0.075 0.000 1.209 144 Y CA 1.337 59.102 58.100 -0.559 0.000 1.137 144 Y CB -0.805 37.600 38.460 -0.093 0.000 0.956 144 Y HN -0.009 nan 8.280 nan 0.000 0.506 145 V N 0.180 120.106 119.914 0.020 0.000 2.490 145 V HA -0.330 3.789 4.120 -0.001 0.000 0.250 145 V C 2.600 178.648 176.094 -0.076 0.000 1.061 145 V CA 1.751 64.065 62.300 0.025 0.000 1.064 145 V CB -1.392 30.549 31.823 0.197 0.000 0.670 145 V HN 0.630 nan 8.190 nan 0.000 0.461 146 A N -1.238 121.592 122.820 0.017 0.000 1.929 146 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 146 A C 1.930 179.471 177.584 -0.072 0.000 1.176 146 A CA 1.527 53.593 52.037 0.048 0.000 0.628 146 A CB -0.740 18.336 19.000 0.127 0.000 0.816 146 A HN 0.728 nan 8.150 nan 0.000 0.444 147 W N 1.262 122.394 121.300 -0.281 0.000 2.381 147 W HA -0.094 4.565 4.660 -0.001 0.000 0.301 147 W C 1.803 178.143 176.519 -0.297 0.000 1.205 147 W CA 1.818 59.041 57.345 -0.204 0.000 1.285 147 W CB 0.108 29.533 29.460 -0.057 0.000 1.133 147 W HN 0.097 nan 8.180 nan 0.000 0.521 148 K N 0.365 120.366 120.400 -0.665 0.000 2.025 148 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 148 K C 2.019 178.215 176.600 -0.672 0.000 1.049 148 K CA 1.885 57.617 56.287 -0.925 0.000 0.933 148 K CB -1.231 30.462 32.500 -1.344 0.000 0.714 148 K HN 0.304 nan 8.250 nan 0.000 0.438 149 I N 1.909 122.174 120.570 -0.508 0.000 2.226 149 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 149 I C 2.579 178.509 176.117 -0.311 0.000 1.100 149 I CA 1.567 62.681 61.300 -0.311 0.000 1.374 149 I CB -0.386 37.528 38.000 -0.144 0.000 1.057 149 I HN 0.164 nan 8.210 nan 0.000 0.413 150 S N 0.490 115.972 115.700 -0.363 0.000 2.387 150 S HA 0.016 4.485 4.470 -0.001 0.000 0.226 150 S C 1.920 176.346 174.600 -0.290 0.000 1.026 150 S CA 0.644 58.575 58.200 -0.449 0.000 0.972 150 S CB -0.556 62.184 63.200 -0.767 0.000 0.814 150 S HN 0.597 nan 8.310 nan 0.000 0.477 151 G N 0.824 109.459 108.800 -0.274 0.000 2.160 151 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.251 151 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.251 151 G C 0.000 174.981 174.900 0.134 0.000 1.008 151 G CA 0.116 45.125 45.100 -0.152 0.000 0.724 151 G HN 0.576 nan 8.290 nan 0.000 0.514 152 F N 1.309 121.232 119.950 -0.045 0.000 2.410 152 F HA 0.311 4.837 4.527 -0.001 0.000 0.334 152 F C -0.787 175.132 175.800 0.199 0.000 1.134 152 F CA -2.172 55.875 58.000 0.078 0.000 1.227 152 F CB 0.828 39.902 39.000 0.123 0.000 1.194 152 F HN -0.042 nan 8.300 nan 0.000 0.571 153 P HA -0.014 nan 4.420 nan 0.000 0.269 153 P C -0.360 177.176 177.300 0.392 0.000 1.215 153 P CA -0.213 63.071 63.100 0.306 0.000 0.780 153 P CB 0.610 32.395 31.700 0.142 0.000 0.898 154 K N 1.871 122.490 120.400 0.364 0.000 2.362 154 K HA -0.143 4.176 4.320 -0.001 0.000 0.200 154 K C 1.246 177.898 176.600 0.086 0.000 1.046 154 K CA 1.144 57.514 56.287 0.139 0.000 0.952 154 K CB -0.608 31.787 32.500 -0.175 0.000 0.753 154 K HN 0.305 nan 8.250 nan 0.000 0.466 155 N N 1.705 120.458 118.700 0.088 0.000 2.289 155 N HA -0.200 4.540 4.740 -0.001 0.000 0.184 155 N C 1.155 176.728 175.510 0.105 0.000 1.016 155 N CA 1.007 54.097 53.050 0.066 0.000 0.872 155 N CB -0.238 38.276 38.487 0.044 0.000 0.973 155 N HN 0.309 nan 8.380 nan 0.000 0.433 156 R N 0.460 121.053 120.500 0.156 0.000 2.359 156 R HA 0.265 4.605 4.340 -0.001 0.000 0.231 156 R C -0.418 176.058 176.300 0.293 0.000 0.913 156 R CA -0.026 56.188 56.100 0.190 0.000 1.075 156 R CB 0.734 31.117 30.300 0.139 0.000 1.087 156 R HN 0.044 nan 8.270 nan 0.000 0.515 157 V N 2.015 122.102 119.914 0.289 0.000 2.409 157 V HA 0.391 4.510 4.120 -0.001 0.000 0.290 157 V C -0.493 175.756 176.094 0.259 0.000 1.017 157 V CA -0.715 61.759 62.300 0.290 0.000 0.841 157 V CB 1.808 33.852 31.823 0.369 0.000 1.003 157 V HN 0.029 nan 8.190 nan 0.000 0.426 158 I N 3.510 124.196 120.570 0.194 0.000 2.465 158 I HA 0.699 4.868 4.170 -0.001 0.000 0.291 158 I C 0.750 176.950 176.117 0.139 0.000 1.014 158 I CA -0.072 61.328 61.300 0.165 0.000 1.093 158 I CB 2.121 40.190 38.000 0.115 0.000 1.267 158 I HN 0.671 nan 8.210 nan 0.000 0.431 159 G N 2.316 111.205 108.800 0.148 0.000 2.348 159 G HA2 0.360 4.320 3.960 -0.001 0.000 0.312 159 G HA3 0.360 4.320 3.960 -0.001 0.000 0.312 159 G C 0.890 175.822 174.900 0.055 0.000 1.126 159 G CA -0.052 45.102 45.100 0.090 0.000 0.865 159 G HN 0.735 nan 8.290 nan 0.000 0.474 160 S N 1.907 117.614 115.700 0.011 0.000 2.440 160 S HA 0.048 4.517 4.470 -0.001 0.000 0.240 160 S C 2.021 176.612 174.600 -0.015 0.000 1.014 160 S CA 1.124 59.314 58.200 -0.016 0.000 0.980 160 S CB -0.768 62.406 63.200 -0.043 0.000 0.775 160 S HN 2.252 nan 8.310 nan 0.000 0.499 161 G N 0.710 109.495 108.800 -0.025 0.000 2.634 161 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.309 161 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.309 161 G C 0.599 175.564 174.900 0.107 0.000 1.265 161 G CA 0.366 45.493 45.100 0.046 0.000 0.998 161 G HN 0.946 nan 8.290 nan 0.000 0.551 162 C N 0.792 120.175 119.300 0.140 0.000 2.668 162 C HA 0.356 4.815 4.460 -0.001 0.000 0.301 162 C C 2.150 177.203 174.990 0.104 0.000 1.351 162 C CA 0.231 59.344 59.018 0.159 0.000 1.757 162 C CB -1.426 26.384 27.740 0.116 0.000 2.179 162 C HN 0.672 nan 8.230 nan 0.000 0.586 163 N N 1.630 120.384 118.700 0.089 0.000 2.069 163 N HA -0.129 4.610 4.740 -0.001 0.000 0.191 163 N C 1.629 177.175 175.510 0.061 0.000 1.031 163 N CA 1.273 54.360 53.050 0.061 0.000 0.852 163 N CB -0.154 38.354 38.487 0.036 0.000 1.018 163 N HN 0.387 nan 8.380 nan 0.000 0.423 164 L N 1.089 122.367 121.223 0.092 0.000 2.005 164 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 164 L C 1.059 177.997 176.870 0.114 0.000 1.072 164 L CA 1.915 56.818 54.840 0.105 0.000 0.744 164 L CB -1.255 40.885 42.059 0.135 0.000 0.895 164 L HN 0.178 nan 8.230 nan 0.000 0.433 165 D N -0.833 119.652 120.400 0.142 0.000 2.149 165 D HA -0.197 4.443 4.640 -0.001 0.000 0.194 165 D C 2.169 178.529 176.300 0.101 0.000 1.001 165 D CA 1.725 55.790 54.000 0.108 0.000 0.849 165 D CB -0.430 40.421 40.800 0.084 0.000 0.939 165 D HN 0.321 nan 8.370 nan 0.000 0.449 166 S N -0.111 115.613 115.700 0.041 0.000 2.387 166 S HA -0.016 4.454 4.470 -0.001 0.000 0.226 166 S C 2.124 176.748 174.600 0.040 0.000 1.026 166 S CA 0.762 58.951 58.200 -0.017 0.000 0.972 166 S CB -0.321 62.750 63.200 -0.216 0.000 0.814 166 S HN 0.406 nan 8.310 nan 0.000 0.477 167 A N 2.056 124.898 122.820 0.038 0.000 1.940 167 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 167 A C 2.136 179.790 177.584 0.116 0.000 1.176 167 A CA 1.411 53.486 52.037 0.062 0.000 0.631 167 A CB -0.440 18.594 19.000 0.056 0.000 0.814 167 A HN 0.421 nan 8.150 nan 0.000 0.446 168 R N -2.245 118.337 120.500 0.136 0.000 2.092 168 R HA -0.026 4.314 4.340 -0.001 0.000 0.231 168 R C 1.957 178.394 176.300 0.229 0.000 1.119 168 R CA 1.429 57.638 56.100 0.182 0.000 0.970 168 R CB -0.396 29.994 30.300 0.150 0.000 0.864 168 R HN 0.608 nan 8.270 nan 0.000 0.440 169 F N 1.573 121.565 119.950 0.069 0.000 2.163 169 F HA -0.097 4.429 4.527 -0.001 0.000 0.297 169 F C 2.240 178.077 175.800 0.062 0.000 1.094 169 F CA 1.299 59.341 58.000 0.070 0.000 1.290 169 F CB 0.180 39.197 39.000 0.028 0.000 1.017 169 F HN -0.168 nan 8.300 nan 0.000 0.483 170 R N -0.882 119.709 120.500 0.153 0.000 2.075 170 R HA -0.208 4.131 4.340 -0.001 0.000 0.232 170 R C 2.149 178.433 176.300 -0.028 0.000 1.126 170 R CA 1.619 57.737 56.100 0.030 0.000 0.963 170 R CB -1.374 28.942 30.300 0.027 0.000 0.858 170 R HN 0.447 nan 8.270 nan 0.000 0.435 171 Y N 2.036 122.291 120.300 -0.074 0.000 2.151 171 Y HA -0.196 4.354 4.550 -0.001 0.000 0.284 171 Y C 1.917 177.745 175.900 -0.120 0.000 1.166 171 Y CA 1.489 59.527 58.100 -0.103 0.000 1.163 171 Y CB -0.377 38.039 38.460 -0.073 0.000 0.974 171 Y HN -0.071 nan 8.280 nan 0.000 0.511 172 L N -0.689 120.307 121.223 -0.379 0.000 2.240 172 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 172 L C 2.552 179.174 176.870 -0.412 0.000 1.106 172 L CA 0.821 55.352 54.840 -0.516 0.000 0.793 172 L CB -0.424 41.476 42.059 -0.266 0.000 0.927 172 L HN 0.311 nan 8.230 nan 0.000 0.446 173 M N -0.268 119.143 119.600 -0.315 0.000 2.080 173 M HA -0.161 4.318 4.480 -0.001 0.000 0.260 173 M C 2.339 178.571 176.300 -0.114 0.000 1.068 173 M CA 2.073 57.317 55.300 -0.094 0.000 1.109 173 M CB -0.837 31.731 32.600 -0.053 0.000 1.342 173 M HN 0.378 nan 8.290 nan 0.000 0.405 174 G N -0.447 108.225 108.800 -0.213 0.000 2.446 174 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 174 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 174 G C 1.294 176.065 174.900 -0.215 0.000 1.168 174 G CA 1.115 46.099 45.100 -0.192 0.000 0.771 174 G HN 0.348 nan 8.290 nan 0.000 0.551 175 E N 0.182 120.163 120.200 -0.366 0.000 2.110 175 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 175 E C 2.755 179.230 176.600 -0.207 0.000 0.988 175 E CA 0.574 56.781 56.400 -0.322 0.000 0.804 175 E CB -0.055 29.359 29.700 -0.476 0.000 0.745 175 E HN 0.211 nan 8.360 nan 0.000 0.458 176 R N -0.501 119.881 120.500 -0.197 0.000 2.092 176 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 176 R C 1.699 177.990 176.300 -0.014 0.000 1.119 176 R CA 0.776 56.803 56.100 -0.122 0.000 0.970 176 R CB -0.327 29.890 30.300 -0.138 0.000 0.864 176 R HN 0.219 nan 8.270 nan 0.000 0.440 177 L N -0.901 120.326 121.223 0.006 0.000 2.416 177 L HA 0.211 4.551 4.340 -0.001 0.000 0.216 177 L C 1.098 177.963 176.870 -0.008 0.000 1.098 177 L CA 1.200 56.055 54.840 0.026 0.000 0.840 177 L CB -0.747 41.338 42.059 0.043 0.000 0.981 177 L HN 0.475 nan 8.230 nan 0.000 0.462 178 G N -0.057 108.721 108.800 -0.037 0.000 2.212 178 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.255 178 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.255 178 G C -0.030 174.863 174.900 -0.012 0.000 1.062 178 G CA 0.316 45.399 45.100 -0.028 0.000 0.815 178 G HN 0.149 nan 8.290 nan 0.000 0.497 179 V N -0.272 119.629 119.914 -0.021 0.000 3.141 179 V HA 0.550 4.669 4.120 -0.001 0.000 0.312 179 V C 0.477 176.576 176.094 0.008 0.000 1.157 179 V CA -1.378 60.928 62.300 0.010 0.000 1.041 179 V CB 1.969 33.797 31.823 0.008 0.000 1.071 179 V HN 0.433 nan 8.190 nan 0.000 0.441 180 H N 1.063 120.122 119.070 -0.019 0.000 2.732 180 H HA 0.243 4.798 4.556 -0.001 0.000 0.351 180 H C 1.154 176.462 175.328 -0.033 0.000 1.090 180 H CA 0.489 56.530 56.048 -0.012 0.000 1.431 180 H CB 1.983 31.746 29.762 0.001 0.000 1.447 180 H HN 0.826 nan 8.280 nan 0.000 0.582 181 A N 5.362 127.999 122.820 -0.305 0.000 2.042 181 A HA -0.180 4.139 4.320 -0.001 0.000 0.222 181 A C 2.586 180.184 177.584 0.023 0.000 1.167 181 A CA 1.217 53.182 52.037 -0.120 0.000 0.649 181 A CB -0.574 18.357 19.000 -0.115 0.000 0.809 181 A HN 0.797 nan 8.150 nan 0.000 0.457 182 L N -0.622 120.788 121.223 0.311 0.000 2.353 182 L HA -0.106 4.233 4.340 -0.001 0.000 0.220 182 L C 1.815 178.682 176.870 -0.006 0.000 1.133 182 L CA 1.210 56.160 54.840 0.182 0.000 0.798 182 L CB -0.025 42.143 42.059 0.181 0.000 0.922 182 L HN 0.325 nan 8.230 nan 0.000 0.445 183 S N -2.308 113.359 115.700 -0.054 0.000 2.559 183 S HA 0.132 4.602 4.470 -0.001 0.000 0.226 183 S C 0.355 174.772 174.600 -0.305 0.000 1.000 183 S CA -0.489 57.632 58.200 -0.133 0.000 0.948 183 S CB 0.305 63.512 63.200 0.013 0.000 0.870 183 S HN 0.261 nan 8.310 nan 0.000 0.497 184 C N 3.877 122.986 119.300 -0.318 0.000 2.285 184 C HA 0.542 5.001 4.460 -0.001 0.000 0.335 184 C C 0.222 174.992 174.990 -0.367 0.000 1.267 184 C CA -1.000 57.876 59.018 -0.237 0.000 1.762 184 C CB -0.632 27.050 27.740 -0.097 0.000 2.365 184 C HN 0.482 nan 8.230 nan 0.000 0.527 185 H N 0.991 120.119 119.070 0.096 0.000 2.499 185 H HA 0.743 5.299 4.556 -0.001 0.000 0.340 185 H C 0.238 175.661 175.328 0.159 0.000 1.148 185 H CA -0.113 56.004 56.048 0.115 0.000 1.215 185 H CB 2.134 31.998 29.762 0.169 0.000 1.529 185 H HN 0.970 nan 8.280 nan 0.000 0.510 186 G N 1.331 110.258 108.800 0.212 0.000 2.318 186 G HA2 0.224 4.183 3.960 -0.001 0.000 0.306 186 G HA3 0.224 4.183 3.960 -0.001 0.000 0.306 186 G C -2.232 172.582 174.900 -0.144 0.000 1.696 186 G CA -0.954 44.267 45.100 0.201 0.000 0.905 186 G HN 0.405 nan 8.290 nan 0.000 0.700 187 W N 1.386 122.603 121.300 -0.138 0.000 2.587 187 W HA 0.761 5.420 4.660 -0.001 0.000 0.324 187 W C -0.448 175.869 176.519 -0.336 0.000 1.040 187 W CA -0.830 56.415 57.345 -0.167 0.000 1.222 187 W CB 2.225 31.626 29.460 -0.098 0.000 1.381 187 W HN 0.386 nan 8.180 nan 0.000 0.483 188 I N 4.325 124.841 120.570 -0.090 0.000 2.418 188 I HA 0.434 4.603 4.170 -0.001 0.000 0.287 188 I C -0.551 175.558 176.117 -0.013 0.000 1.008 188 I CA -0.479 60.722 61.300 -0.165 0.000 1.104 188 I CB 0.813 38.698 38.000 -0.192 0.000 1.264 188 I HN 0.166 nan 8.210 nan 0.000 0.438 189 L N 5.305 126.495 121.223 -0.055 0.000 2.333 189 L HA 0.975 5.314 4.340 -0.001 0.000 0.263 189 L C 0.556 177.402 176.870 -0.041 0.000 1.014 189 L CA -0.698 54.129 54.840 -0.022 0.000 0.820 189 L CB 1.853 43.882 42.059 -0.051 0.000 1.352 189 L HN 0.763 nan 8.230 nan 0.000 0.421 190 G N 0.706 109.491 108.800 -0.025 0.000 2.445 190 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.212 190 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.212 190 G C -0.628 174.300 174.900 0.046 0.000 1.217 190 G CA -0.518 44.580 45.100 -0.004 0.000 1.002 190 G HN 0.670 nan 8.290 nan 0.000 0.574 191 E N 0.801 121.038 120.200 0.062 0.000 2.415 191 E HA 0.157 4.506 4.350 -0.001 0.000 0.263 191 E C 0.254 176.921 176.600 0.111 0.000 0.995 191 E CA 0.103 56.558 56.400 0.093 0.000 0.915 191 E CB 0.189 29.936 29.700 0.077 0.000 0.951 191 E HN 0.641 nan 8.360 nan 0.000 0.449 192 H N 3.885 122.982 119.070 0.045 0.000 3.205 192 H HA 0.362 4.918 4.556 -0.001 0.000 0.262 192 H C 0.078 175.433 175.328 0.045 0.000 1.333 192 H CA 0.778 56.853 56.048 0.046 0.000 1.499 192 H CB -0.155 29.635 29.762 0.047 0.000 1.609 192 H HN 0.624 nan 8.280 nan 0.000 0.498 193 G N 3.351 112.018 108.800 -0.221 0.000 2.455 193 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.223 193 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.223 193 G C -0.429 174.433 174.900 -0.063 0.000 1.226 193 G CA -0.035 44.982 45.100 -0.138 0.000 0.948 193 G HN 0.418 nan 8.290 nan 0.000 0.478 194 D N 0.483 120.873 120.400 -0.015 0.000 2.333 194 D HA 0.090 4.729 4.640 -0.001 0.000 0.208 194 D C 2.366 178.704 176.300 0.063 0.000 0.984 194 D CA 1.441 55.446 54.000 0.009 0.000 0.873 194 D CB 0.235 41.038 40.800 0.006 0.000 0.935 194 D HN 0.445 nan 8.370 nan 0.000 0.521 195 S N -0.059 115.677 115.700 0.061 0.000 2.575 195 S HA 0.028 4.497 4.470 -0.001 0.000 0.215 195 S C 0.859 175.499 174.600 0.066 0.000 0.966 195 S CA -0.448 57.801 58.200 0.083 0.000 0.911 195 S CB -0.547 62.700 63.200 0.078 0.000 0.780 195 S HN 0.120 nan 8.310 nan 0.000 0.514 196 S N 1.209 116.949 115.700 0.066 0.000 2.558 196 S HA 0.290 4.759 4.470 -0.001 0.000 0.291 196 S C -0.101 174.429 174.600 -0.117 0.000 1.306 196 S CA -0.570 57.644 58.200 0.023 0.000 1.056 196 S CB 0.488 63.735 63.200 0.078 0.000 0.836 196 S HN 0.286 nan 8.310 nan 0.000 0.504 197 V N 5.824 125.600 119.914 -0.230 0.000 2.334 197 V HA 0.435 4.554 4.120 -0.001 0.000 0.281 197 V C -2.067 173.705 176.094 -0.536 0.000 1.016 197 V CA -1.834 60.212 62.300 -0.424 0.000 0.832 197 V CB 1.182 32.833 31.823 -0.287 0.000 0.999 197 V HN 0.850 nan 8.190 nan 0.000 0.439 198 P HA 0.203 nan 4.420 nan 0.000 0.287 198 P C -0.371 176.382 177.300 -0.911 0.000 1.294 198 P CA -0.176 62.305 63.100 -1.032 0.000 0.776 198 P CB 1.543 32.275 31.700 -1.613 0.000 0.889 199 V N 4.949 124.530 119.914 -0.555 0.000 2.341 199 V HA 0.015 4.134 4.120 -0.001 0.000 0.248 199 V C 1.106 177.043 176.094 -0.263 0.000 1.107 199 V CA -0.014 62.104 62.300 -0.303 0.000 1.069 199 V CB -1.015 30.746 31.823 -0.103 0.000 1.177 199 V HN 0.629 nan 8.190 nan 0.000 0.492 200 W N 2.084 123.365 121.300 -0.032 0.000 2.525 200 W HA -0.105 4.554 4.660 -0.001 0.000 0.259 200 W C 2.348 178.877 176.519 0.016 0.000 1.253 200 W CA 0.720 58.069 57.345 0.007 0.000 1.262 200 W CB -0.187 29.284 29.460 0.018 0.000 1.122 200 W HN 0.689 nan 8.180 nan 0.000 0.607 201 S N -0.874 114.939 115.700 0.188 0.000 2.603 201 S HA 0.239 4.708 4.470 -0.001 0.000 0.220 201 S C 1.427 176.082 174.600 0.092 0.000 0.967 201 S CA 0.547 58.823 58.200 0.127 0.000 0.920 201 S CB -0.066 63.186 63.200 0.085 0.000 0.773 201 S HN 0.213 nan 8.310 nan 0.000 0.529 202 G N 0.484 109.350 108.800 0.109 0.000 3.581 202 G HA2 0.329 4.288 3.960 -0.001 0.000 0.248 202 G HA3 0.329 4.288 3.960 -0.001 0.000 0.248 202 G C 0.113 175.123 174.900 0.183 0.000 1.037 202 G CA -0.593 44.575 45.100 0.113 0.000 0.902 202 G HN 0.406 nan 8.290 nan 0.000 0.512 203 M N 3.054 122.765 119.600 0.186 0.000 2.269 203 M HA 0.225 4.704 4.480 -0.001 0.000 0.350 203 M C -0.033 176.356 176.300 0.149 0.000 1.429 203 M CA 0.422 55.847 55.300 0.208 0.000 1.063 203 M CB 0.166 32.905 32.600 0.231 0.000 1.841 203 M HN 0.448 nan 8.290 nan 0.000 0.455 204 N N 1.706 120.512 118.700 0.178 0.000 2.927 204 N HA 0.605 5.344 4.740 -0.001 0.000 0.248 204 N C -2.013 173.597 175.510 0.166 0.000 1.443 204 N CA -0.788 52.346 53.050 0.141 0.000 0.870 204 N CB 1.849 40.415 38.487 0.133 0.000 1.444 204 N HN 0.390 nan 8.380 nan 0.000 0.519 205 V N 0.201 120.187 119.914 0.120 0.000 2.531 205 V HA 0.650 4.769 4.120 -0.001 0.000 0.301 205 V C 0.735 176.902 176.094 0.122 0.000 1.034 205 V CA -0.059 62.316 62.300 0.125 0.000 0.865 205 V CB 0.656 32.515 31.823 0.060 0.000 0.995 205 V HN 1.192 nan 8.190 nan 0.000 0.424 206 A N 3.796 126.709 122.820 0.156 0.000 2.799 206 A HA -0.006 4.313 4.320 -0.001 0.000 0.287 206 A C 1.719 179.349 177.584 0.077 0.000 1.484 206 A CA 1.403 53.504 52.037 0.106 0.000 0.813 206 A CB -1.606 17.437 19.000 0.072 0.000 1.009 206 A HN 2.733 nan 8.150 nan 0.000 0.545 207 G N -3.365 105.488 108.800 0.089 0.000 2.168 207 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.257 207 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.257 207 G C 0.278 175.206 174.900 0.046 0.000 0.997 207 G CA 0.593 45.723 45.100 0.050 0.000 0.708 207 G HN 1.916 nan 8.290 nan 0.000 0.520 208 V N 0.806 120.753 119.914 0.055 0.000 2.385 208 V HA 0.562 4.682 4.120 -0.001 0.000 0.269 208 V C 1.044 177.163 176.094 0.040 0.000 1.043 208 V CA 0.163 62.486 62.300 0.039 0.000 0.906 208 V CB 1.596 33.439 31.823 0.033 0.000 0.995 208 V HN 0.424 nan 8.190 nan 0.000 0.467 209 S N 4.715 120.435 115.700 0.034 0.000 2.429 209 S HA 0.185 4.654 4.470 -0.001 0.000 0.292 209 S C 1.186 175.797 174.600 0.019 0.000 1.183 209 S CA -0.740 57.482 58.200 0.036 0.000 1.088 209 S CB -0.000 63.221 63.200 0.035 0.000 1.018 209 S HN 0.559 nan 8.310 nan 0.000 0.511 210 L N 4.997 126.220 121.223 0.000 0.000 2.137 210 L HA -0.082 4.257 4.340 -0.001 0.000 0.213 210 L C 2.339 179.198 176.870 -0.019 0.000 1.085 210 L CA 1.709 56.516 54.840 -0.056 0.000 0.760 210 L CB -0.762 41.200 42.059 -0.161 0.000 0.893 210 L HN 0.565 nan 8.230 nan 0.000 0.434 211 K N -1.371 119.038 120.400 0.015 0.000 2.486 211 K HA -0.029 4.290 4.320 -0.001 0.000 0.194 211 K C 1.610 178.224 176.600 0.025 0.000 1.033 211 K CA 0.993 57.299 56.287 0.032 0.000 1.004 211 K CB -0.032 32.512 32.500 0.075 0.000 0.798 211 K HN 0.276 nan 8.250 nan 0.000 0.495 212 T N 0.259 114.828 114.554 0.024 0.000 3.004 212 T HA 0.107 4.456 4.350 -0.001 0.000 0.243 212 T C 1.493 176.208 174.700 0.025 0.000 1.020 212 T CA 0.551 62.662 62.100 0.019 0.000 1.145 212 T CB -0.095 68.783 68.868 0.017 0.000 0.876 212 T HN 0.068 nan 8.240 nan 0.000 0.449 213 L N 0.218 121.462 121.223 0.034 0.000 2.129 213 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 213 L C 1.048 177.981 176.870 0.105 0.000 1.087 213 L CA 1.270 56.140 54.840 0.050 0.000 0.757 213 L CB -0.289 41.791 42.059 0.035 0.000 0.896 213 L HN 0.368 nan 8.230 nan 0.000 0.434 214 H N -1.487 117.558 119.070 -0.042 0.000 2.852 214 H HA 0.223 4.778 4.556 -0.001 0.000 0.274 214 H C -2.224 173.070 175.328 -0.057 0.000 1.321 214 H CA -1.627 54.393 56.048 -0.047 0.000 1.582 214 H CB 1.029 30.746 29.762 -0.075 0.000 1.699 214 H HN -0.209 nan 8.280 nan 0.000 0.546 215 P HA -0.029 nan 4.420 nan 0.000 0.239 215 P C 0.808 177.969 177.300 -0.231 0.000 1.184 215 P CA 0.702 63.716 63.100 -0.142 0.000 0.760 215 P CB 0.385 32.027 31.700 -0.097 0.000 0.884 216 E N -0.803 119.124 120.200 -0.455 0.000 2.347 216 E HA -0.042 4.307 4.350 -0.001 0.000 0.196 216 E C 0.556 176.985 176.600 -0.284 0.000 1.008 216 E CA -0.124 56.036 56.400 -0.401 0.000 0.852 216 E CB -0.368 29.007 29.700 -0.542 0.000 0.783 216 E HN 0.154 nan 8.360 nan 0.000 0.505 217 L N -0.032 121.056 121.223 -0.226 0.000 2.578 217 L HA 0.009 4.348 4.340 -0.001 0.000 0.279 217 L C 1.282 177.811 176.870 -0.567 0.000 1.227 217 L CA 1.467 56.184 54.840 -0.205 0.000 0.900 217 L CB 0.334 42.333 42.059 -0.101 0.000 1.144 217 L HN 0.287 nan 8.230 nan 0.000 0.496 218 G N 1.609 109.753 108.800 -1.094 0.000 2.320 218 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.242 218 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.242 218 G C 0.471 174.953 174.900 -0.696 0.000 1.033 218 G CA 0.577 44.524 45.100 -1.921 0.000 0.620 218 G HN 1.002 nan 8.290 nan 0.000 0.517 219 T N -1.131 113.200 114.554 -0.371 0.000 2.810 219 T HA 0.536 4.885 4.350 -0.001 0.000 0.277 219 T C 1.040 175.688 174.700 -0.086 0.000 0.973 219 T CA 0.817 62.823 62.100 -0.157 0.000 0.949 219 T CB 1.138 69.938 68.868 -0.112 0.000 1.075 219 T HN 0.219 nan 8.240 nan 0.000 0.537 220 D N -0.133 120.250 120.400 -0.029 0.000 2.354 220 D HA 0.265 4.904 4.640 -0.001 0.000 0.209 220 D C 1.769 178.063 176.300 -0.009 0.000 1.015 220 D CA 0.327 54.325 54.000 -0.003 0.000 0.867 220 D CB -0.330 40.480 40.800 0.018 0.000 0.933 220 D HN 0.641 nan 8.370 nan 0.000 0.520 221 A N 0.654 123.458 122.820 -0.026 0.000 2.276 221 A HA -0.062 4.257 4.320 -0.001 0.000 0.205 221 A C 0.614 178.176 177.584 -0.036 0.000 1.234 221 A CA 0.401 52.419 52.037 -0.032 0.000 0.797 221 A CB -0.476 18.497 19.000 -0.046 0.000 0.769 221 A HN 0.080 nan 8.150 nan 0.000 0.491 222 D N 0.134 120.523 120.400 -0.017 0.000 2.467 222 D HA 0.227 4.866 4.640 -0.001 0.000 0.220 222 D C 0.788 177.142 176.300 0.089 0.000 1.103 222 D CA -0.363 53.655 54.000 0.030 0.000 0.886 222 D CB 0.586 41.415 40.800 0.049 0.000 1.025 222 D HN -0.002 nan 8.370 nan 0.000 0.514 223 K N 2.389 122.847 120.400 0.097 0.000 2.574 223 K HA -0.049 4.270 4.320 -0.001 0.000 0.193 223 K C 0.433 177.093 176.600 0.101 0.000 1.035 223 K CA 0.577 56.915 56.287 0.085 0.000 0.982 223 K CB 0.353 32.899 32.500 0.076 0.000 0.795 223 K HN 0.616 nan 8.250 nan 0.000 0.491 224 E N 0.500 120.802 120.200 0.170 0.000 2.526 224 E HA 0.024 4.373 4.350 -0.001 0.000 0.208 224 E C -0.510 176.097 176.600 0.012 0.000 0.997 224 E CA -0.172 56.294 56.400 0.111 0.000 0.961 224 E CB 0.437 30.266 29.700 0.215 0.000 1.030 224 E HN 0.120 nan 8.360 nan 0.000 0.483 225 Q N -0.648 119.196 119.800 0.073 0.000 2.455 225 Q HA -0.203 4.136 4.340 -0.001 0.000 0.343 225 Q C -0.391 175.594 176.000 -0.025 0.000 1.458 225 Q CA 0.642 56.455 55.803 0.016 0.000 0.923 225 Q CB -2.029 26.687 28.738 -0.037 0.000 1.149 225 Q HN 0.520 nan 8.270 nan 0.000 0.357 226 W N 1.191 122.491 121.300 -0.000 0.000 2.630 226 W HA 0.007 4.666 4.660 -0.001 0.000 0.271 226 W C 2.197 178.822 176.519 0.177 0.000 1.244 226 W CA 0.892 58.268 57.345 0.051 0.000 1.353 226 W CB 0.203 29.668 29.460 0.007 0.000 1.080 226 W HN 0.316 nan 8.180 nan 0.000 0.594 227 K N 0.726 121.262 120.400 0.226 0.000 2.515 227 K HA -0.153 4.166 4.320 -0.001 0.000 0.196 227 K C 1.354 178.228 176.600 0.457 0.000 1.038 227 K CA 1.279 57.856 56.287 0.484 0.000 0.967 227 K CB -0.291 32.391 32.500 0.304 0.000 0.780 227 K HN 0.220 nan 8.250 nan 0.000 0.483 228 Q N 0.834 120.789 119.800 0.258 0.000 2.389 228 Q HA 0.059 4.399 4.340 -0.001 0.000 0.204 228 Q C 1.747 177.826 176.000 0.132 0.000 0.944 228 Q CA 0.417 56.307 55.803 0.145 0.000 0.908 228 Q CB 0.150 28.910 28.738 0.037 0.000 1.002 228 Q HN 0.149 nan 8.270 nan 0.000 0.493 229 V N -0.161 119.873 119.914 0.201 0.000 2.307 229 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 229 V C 2.127 178.451 176.094 0.384 0.000 1.045 229 V CA 2.145 64.550 62.300 0.175 0.000 1.024 229 V CB -0.779 31.098 31.823 0.091 0.000 0.651 229 V HN 0.561 nan 8.190 nan 0.000 0.449 230 H N 1.038 120.467 119.070 0.598 0.000 2.387 230 H HA -0.224 4.331 4.556 -0.001 0.000 0.299 230 H C 2.215 177.688 175.328 0.242 0.000 1.099 230 H CA 2.363 58.672 56.048 0.434 0.000 1.315 230 H CB -0.172 29.748 29.762 0.263 0.000 1.380 230 H HN 0.412 nan 8.280 nan 0.000 0.513 231 K N 0.139 120.522 120.400 -0.029 0.000 2.032 231 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 231 K C 2.321 178.862 176.600 -0.099 0.000 1.048 231 K CA 1.861 58.056 56.287 -0.152 0.000 0.927 231 K CB -0.052 32.447 32.500 -0.001 0.000 0.712 231 K HN 0.495 nan 8.250 nan 0.000 0.441 232 Q N 0.007 119.805 119.800 -0.004 0.000 2.135 232 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 232 Q C 2.097 178.112 176.000 0.026 0.000 0.981 232 Q CA 1.577 57.390 55.803 0.016 0.000 0.856 232 Q CB 0.004 28.758 28.738 0.027 0.000 0.902 232 Q HN 0.178 nan 8.270 nan 0.000 0.425 233 V N 0.096 120.042 119.914 0.053 0.000 2.287 233 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 233 V C 2.226 178.311 176.094 -0.016 0.000 1.053 233 V CA 1.512 63.860 62.300 0.080 0.000 1.027 233 V CB -0.501 31.447 31.823 0.209 0.000 0.646 233 V HN 0.197 nan 8.190 nan 0.000 0.447 234 V N 0.019 119.855 119.914 -0.129 0.000 2.332 234 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 234 V C 2.172 178.233 176.094 -0.054 0.000 1.055 234 V CA 2.302 64.522 62.300 -0.133 0.000 1.038 234 V CB -0.567 31.126 31.823 -0.216 0.000 0.651 234 V HN 0.568 nan 8.190 nan 0.000 0.450 235 D N -0.705 119.683 120.400 -0.019 0.000 2.323 235 D HA -0.013 4.626 4.640 -0.001 0.000 0.209 235 D C 2.321 178.677 176.300 0.094 0.000 0.973 235 D CA 0.798 54.831 54.000 0.055 0.000 0.874 235 D CB 0.153 40.994 40.800 0.069 0.000 0.930 235 D HN 0.351 nan 8.370 nan 0.000 0.521 236 S N 1.149 116.878 115.700 0.048 0.000 2.407 236 S HA -0.334 4.135 4.470 -0.001 0.000 0.244 236 S C 2.129 176.750 174.600 0.034 0.000 1.077 236 S CA 1.899 60.121 58.200 0.037 0.000 1.159 236 S CB -0.420 62.799 63.200 0.033 0.000 1.045 236 S HN 0.448 nan 8.310 nan 0.000 0.438 237 A N 0.029 122.878 122.820 0.048 0.000 1.933 237 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 237 A C 1.998 179.619 177.584 0.061 0.000 1.175 237 A CA 1.816 53.883 52.037 0.050 0.000 0.628 237 A CB -0.849 18.190 19.000 0.065 0.000 0.814 237 A HN 0.666 nan 8.150 nan 0.000 0.444 238 Y N 0.217 120.509 120.300 -0.013 0.000 2.314 238 Y HA -0.024 4.525 4.550 -0.002 0.000 0.293 238 Y C 2.096 177.987 175.900 -0.015 0.000 1.129 238 Y CA 1.921 60.014 58.100 -0.011 0.000 1.201 238 Y CB -0.129 38.323 38.460 -0.012 0.000 0.999 238 Y HN 0.358 nan 8.280 nan 0.000 0.541 239 E N -0.529 119.583 120.200 -0.147 0.000 2.112 239 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 239 E C 2.078 178.557 176.600 -0.202 0.000 0.979 239 E CA 1.191 57.461 56.400 -0.217 0.000 0.814 239 E CB -0.144 29.532 29.700 -0.039 0.000 0.762 239 E HN 0.338 nan 8.360 nan 0.000 0.460 240 V N 0.540 120.373 119.914 -0.134 0.000 2.591 240 V HA -0.143 3.976 4.120 -0.001 0.000 0.249 240 V C 2.084 178.077 176.094 -0.168 0.000 1.053 240 V CA 1.078 63.299 62.300 -0.132 0.000 1.068 240 V CB -0.303 31.463 31.823 -0.095 0.000 0.689 240 V HN 0.290 nan 8.190 nan 0.000 0.462 241 I N -0.111 120.366 120.570 -0.155 0.000 2.163 241 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 241 I C 2.599 178.603 176.117 -0.189 0.000 1.085 241 I CA 1.675 62.892 61.300 -0.138 0.000 1.347 241 I CB -0.462 37.503 38.000 -0.058 0.000 1.044 241 I HN 0.230 nan 8.210 nan 0.000 0.408 242 K N 0.470 120.677 120.400 -0.322 0.000 2.152 242 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 242 K C 2.000 178.494 176.600 -0.177 0.000 1.048 242 K CA 1.371 57.481 56.287 -0.295 0.000 0.933 242 K CB 0.107 32.339 32.500 -0.447 0.000 0.721 242 K HN 0.168 nan 8.250 nan 0.000 0.447 243 L N 0.601 121.723 121.223 -0.169 0.000 2.168 243 L HA -0.065 4.274 4.340 -0.001 0.000 0.203 243 L C 1.755 178.551 176.870 -0.123 0.000 1.078 243 L CA 1.726 56.490 54.840 -0.125 0.000 0.780 243 L CB -0.274 41.717 42.059 -0.114 0.000 0.939 243 L HN 0.215 nan 8.230 nan 0.000 0.451 244 K N -2.582 117.713 120.400 -0.175 0.000 2.477 244 K HA 0.468 4.788 4.320 -0.001 0.000 0.208 244 K C 1.065 177.502 176.600 -0.272 0.000 1.117 244 K CA 0.681 56.834 56.287 -0.224 0.000 1.039 244 K CB 0.866 33.180 32.500 -0.310 0.000 0.937 244 K HN 0.062 nan 8.250 nan 0.000 0.570 245 G N 0.793 109.494 108.800 -0.165 0.000 2.232 245 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.226 245 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.226 245 G C -0.165 174.821 174.900 0.144 0.000 0.996 245 G CA 0.379 45.498 45.100 0.031 0.000 0.626 245 G HN 0.533 nan 8.290 nan 0.000 0.509 246 Y N -1.994 118.274 120.300 -0.053 0.000 2.891 246 Y HA 0.658 5.207 4.550 -0.001 0.000 0.361 246 Y C -0.405 175.451 175.900 -0.073 0.000 1.255 246 Y CA -0.446 57.619 58.100 -0.058 0.000 1.103 246 Y CB 0.363 38.779 38.460 -0.072 0.000 1.454 246 Y HN 0.923 nan 8.280 nan 0.000 0.449 247 T N -1.701 112.885 114.554 0.054 0.000 2.893 247 T HA 0.673 5.022 4.350 -0.001 0.000 0.291 247 T C -0.126 174.596 174.700 0.037 0.000 1.028 247 T CA 0.186 62.259 62.100 -0.045 0.000 0.995 247 T CB 1.980 70.838 68.868 -0.017 0.000 1.051 247 T HN 1.564 nan 8.240 nan 0.000 0.470 248 T N -1.602 112.867 114.554 -0.141 0.000 3.507 248 T HA 0.145 4.494 4.350 -0.001 0.000 0.280 248 T C 1.128 175.677 174.700 -0.251 0.000 0.976 248 T CA -0.253 61.683 62.100 -0.273 0.000 1.096 248 T CB -0.650 67.900 68.868 -0.530 0.000 1.168 248 T HN 0.655 nan 8.240 nan 0.000 0.463 249 W N 2.553 123.877 121.300 0.040 0.000 2.378 249 W HA 0.381 5.041 4.660 -0.001 0.000 0.313 249 W C 3.099 179.621 176.519 0.006 0.000 1.197 249 W CA 0.629 57.983 57.345 0.016 0.000 1.304 249 W CB -0.494 28.961 29.460 -0.008 0.000 1.148 249 W HN 0.456 nan 8.180 nan 0.000 0.494 250 A N 0.388 123.322 122.820 0.191 0.000 1.902 250 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 250 A C 1.919 179.552 177.584 0.082 0.000 1.181 250 A CA 1.752 53.855 52.037 0.109 0.000 0.623 250 A CB -0.948 18.088 19.000 0.060 0.000 0.818 250 A HN 0.281 nan 8.150 nan 0.000 0.443 251 I N 0.255 120.863 120.570 0.063 0.000 2.226 251 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 251 I C 2.290 178.434 176.117 0.044 0.000 1.100 251 I CA 1.701 63.028 61.300 0.045 0.000 1.374 251 I CB -0.681 37.336 38.000 0.029 0.000 1.057 251 I HN 0.215 nan 8.210 nan 0.000 0.413 252 G N 0.359 109.193 108.800 0.056 0.000 2.450 252 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.220 252 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.220 252 G C 1.688 176.638 174.900 0.083 0.000 1.130 252 G CA 1.131 46.274 45.100 0.071 0.000 0.760 252 G HN 0.463 nan 8.290 nan 0.000 0.557 253 L N 0.150 121.431 121.223 0.097 0.000 2.162 253 L HA 0.048 4.387 4.340 -0.001 0.000 0.205 253 L C 3.072 179.978 176.870 0.060 0.000 1.086 253 L CA 0.936 55.827 54.840 0.085 0.000 0.778 253 L CB -0.227 41.886 42.059 0.091 0.000 0.928 253 L HN 0.353 nan 8.230 nan 0.000 0.446 254 S N -0.331 115.400 115.700 0.052 0.000 2.382 254 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 254 S C 1.905 176.508 174.600 0.005 0.000 1.027 254 S CA 1.331 59.550 58.200 0.033 0.000 0.991 254 S CB -0.060 63.160 63.200 0.034 0.000 0.823 254 S HN 0.187 nan 8.310 nan 0.000 0.469 255 V N 1.876 121.797 119.914 0.012 0.000 2.453 255 V HA 0.004 4.123 4.120 -0.001 0.000 0.247 255 V C 2.850 178.949 176.094 0.007 0.000 1.048 255 V CA 1.482 63.783 62.300 0.000 0.000 1.049 255 V CB -1.200 30.629 31.823 0.010 0.000 0.672 255 V HN 0.602 nan 8.190 nan 0.000 0.457 256 A N 0.046 122.883 122.820 0.028 0.000 2.019 256 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 256 A C 1.991 179.593 177.584 0.031 0.000 1.164 256 A CA 2.014 54.072 52.037 0.036 0.000 0.644 256 A CB -0.606 18.424 19.000 0.051 0.000 0.805 256 A HN 0.590 nan 8.150 nan 0.000 0.449 257 D N -0.073 120.343 120.400 0.026 0.000 2.117 257 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 257 D C 1.807 178.087 176.300 -0.033 0.000 0.987 257 D CA 1.359 55.378 54.000 0.031 0.000 0.829 257 D CB -0.167 40.658 40.800 0.041 0.000 0.961 257 D HN 0.438 nan 8.370 nan 0.000 0.460 258 L N -0.110 121.042 121.223 -0.118 0.000 2.072 258 L HA -0.004 4.335 4.340 -0.001 0.000 0.205 258 L C 2.624 179.466 176.870 -0.047 0.000 1.079 258 L CA 0.938 55.662 54.840 -0.193 0.000 0.752 258 L CB -0.548 41.400 42.059 -0.185 0.000 0.906 258 L HN 0.047 nan 8.230 nan 0.000 0.436 259 A N -0.017 122.798 122.820 -0.008 0.000 1.940 259 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 259 A C 2.241 179.848 177.584 0.038 0.000 1.176 259 A CA 2.086 54.137 52.037 0.023 0.000 0.631 259 A CB -0.540 18.478 19.000 0.029 0.000 0.814 259 A HN 0.502 nan 8.150 nan 0.000 0.446 260 E N -0.203 120.023 120.200 0.044 0.000 2.077 260 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 260 E C 2.097 178.745 176.600 0.081 0.000 0.989 260 E CA 1.375 57.813 56.400 0.063 0.000 0.800 260 E CB -0.082 29.661 29.700 0.072 0.000 0.746 260 E HN 0.569 nan 8.360 nan 0.000 0.452 261 S N 0.257 116.022 115.700 0.109 0.000 2.402 261 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 261 S C 1.893 176.552 174.600 0.098 0.000 1.021 261 S CA 0.814 59.099 58.200 0.141 0.000 0.974 261 S CB -0.143 63.219 63.200 0.271 0.000 0.800 261 S HN 0.262 nan 8.310 nan 0.000 0.484 262 I N 1.497 122.112 120.570 0.075 0.000 2.133 262 I HA -0.173 3.997 4.170 -0.001 0.000 0.238 262 I C 2.264 178.413 176.117 0.054 0.000 1.074 262 I CA 1.047 62.384 61.300 0.062 0.000 1.342 262 I CB -0.295 37.737 38.000 0.054 0.000 1.053 262 I HN 0.254 nan 8.210 nan 0.000 0.404 263 M N 0.131 119.762 119.600 0.050 0.000 2.358 263 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 263 M C 1.637 177.961 176.300 0.041 0.000 1.064 263 M CA 1.677 57.004 55.300 0.044 0.000 1.093 263 M CB -0.968 31.658 32.600 0.043 0.000 1.401 263 M HN 0.222 nan 8.290 nan 0.000 0.440 264 K N -0.899 119.529 120.400 0.047 0.000 2.402 264 K HA 0.109 4.429 4.320 -0.001 0.000 0.204 264 K C 0.233 176.859 176.600 0.043 0.000 1.056 264 K CA -0.142 56.171 56.287 0.044 0.000 1.069 264 K CB 0.482 33.010 32.500 0.047 0.000 0.888 264 K HN 0.093 nan 8.250 nan 0.000 0.546 265 N N 1.134 119.863 118.700 0.048 0.000 2.776 265 N HA -0.176 4.564 4.740 -0.001 0.000 0.249 265 N C 0.309 175.847 175.510 0.047 0.000 1.111 265 N CA 0.298 53.374 53.050 0.043 0.000 0.711 265 N CB -1.519 36.986 38.487 0.030 0.000 1.065 265 N HN 0.197 nan 8.380 nan 0.000 0.556 266 L N 0.013 121.273 121.223 0.061 0.000 2.191 266 L HA -0.047 4.292 4.340 -0.001 0.000 0.212 266 L C 1.156 178.056 176.870 0.050 0.000 1.103 266 L CA 1.245 56.120 54.840 0.058 0.000 0.769 266 L CB -0.282 41.824 42.059 0.078 0.000 0.908 266 L HN 0.335 nan 8.230 nan 0.000 0.438 267 R N 0.236 120.770 120.500 0.057 0.000 3.416 267 R HA -0.170 4.169 4.340 -0.001 0.000 0.263 267 R C -0.024 176.292 176.300 0.027 0.000 1.053 267 R CA 0.381 56.508 56.100 0.044 0.000 0.705 267 R CB -1.671 28.646 30.300 0.028 0.000 1.124 267 R HN 0.439 nan 8.270 nan 0.000 0.444 268 R N 0.182 120.696 120.500 0.023 0.000 2.577 268 R HA 0.371 4.710 4.340 -0.001 0.000 0.269 268 R C 0.309 176.533 176.300 -0.126 0.000 1.084 268 R CA -0.511 55.549 56.100 -0.066 0.000 1.163 268 R CB 0.981 31.211 30.300 -0.117 0.000 1.100 268 R HN -0.106 nan 8.270 nan 0.000 0.547 269 V N 3.603 123.430 119.914 -0.144 0.000 2.370 269 V HA 0.244 4.363 4.120 -0.001 0.000 0.279 269 V C 0.044 176.124 176.094 -0.022 0.000 1.029 269 V CA -0.344 61.936 62.300 -0.035 0.000 0.870 269 V CB 0.981 32.821 31.823 0.029 0.000 0.984 269 V HN 0.659 nan 8.190 nan 0.000 0.451 270 H N 5.618 124.846 119.070 0.262 0.000 2.797 270 H HA 0.453 5.008 4.556 -0.001 0.000 0.372 270 H C -2.606 172.941 175.328 0.364 0.000 1.168 270 H CA -2.259 53.971 56.048 0.305 0.000 1.163 270 H CB 2.653 32.511 29.762 0.159 0.000 1.778 270 H HN 0.326 nan 8.280 nan 0.000 0.551 271 P HA 0.196 nan 4.420 nan 0.000 0.258 271 P C -0.230 177.213 177.300 0.239 0.000 1.647 271 P CA -0.073 63.295 63.100 0.447 0.000 1.099 271 P CB -0.057 31.945 31.700 0.503 0.000 1.604 272 I N -1.260 119.423 120.570 0.189 0.000 3.133 272 I HA 0.571 4.740 4.170 -0.001 0.000 0.311 272 I C -0.318 175.860 176.117 0.101 0.000 1.072 272 I CA -1.397 59.978 61.300 0.125 0.000 1.015 272 I CB 1.940 40.004 38.000 0.107 0.000 1.233 272 I HN -0.037 nan 8.210 nan 0.000 0.473 273 S N 1.168 116.934 115.700 0.111 0.000 2.448 273 S HA 0.408 4.877 4.470 -0.001 0.000 0.279 273 S C -0.232 174.490 174.600 0.204 0.000 1.195 273 S CA 0.023 58.314 58.200 0.152 0.000 1.051 273 S CB -0.198 63.110 63.200 0.179 0.000 0.948 273 S HN 0.777 nan 8.310 nan 0.000 0.493 274 T N 4.428 119.020 114.554 0.063 0.000 2.865 274 T HA 0.406 4.755 4.350 -0.001 0.000 0.294 274 T C -0.781 173.511 174.700 -0.681 0.000 1.119 274 T CA -0.704 61.293 62.100 -0.172 0.000 1.007 274 T CB 1.088 69.871 68.868 -0.142 0.000 1.225 274 T HN 0.560 nan 8.240 nan 0.000 0.515 275 M N 4.416 123.321 119.600 -1.158 0.000 2.264 275 M HA 0.230 4.709 4.480 -0.001 0.000 0.340 275 M C -0.468 175.473 176.300 -0.599 0.000 1.420 275 M CA -0.488 54.009 55.300 -1.337 0.000 1.254 275 M CB -0.240 31.521 32.600 -1.398 0.000 1.575 275 M HN 0.478 nan 8.290 nan 0.000 0.452 276 L N 3.651 124.636 121.223 -0.396 0.000 3.094 276 L HA 0.442 4.781 4.340 -0.001 0.000 0.254 276 L C 0.130 176.920 176.870 -0.134 0.000 1.298 276 L CA -0.468 54.243 54.840 -0.215 0.000 1.050 276 L CB -1.135 40.826 42.059 -0.163 0.000 1.420 276 L HN 0.475 nan 8.230 nan 0.000 0.548 277 K N 1.209 121.509 120.400 -0.167 0.000 2.419 277 K HA 0.398 4.717 4.320 -0.001 0.000 0.282 277 K C 1.210 177.763 176.600 -0.078 0.000 1.056 277 K CA 1.189 57.407 56.287 -0.114 0.000 1.035 277 K CB -0.079 32.352 32.500 -0.115 0.000 0.921 277 K HN 0.638 nan 8.250 nan 0.000 0.472 278 G N 3.471 112.241 108.800 -0.050 0.000 2.436 278 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.204 278 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.204 278 G C -0.351 174.539 174.900 -0.018 0.000 1.026 278 G CA -0.242 44.836 45.100 -0.036 0.000 0.658 278 G HN 0.425 nan 8.290 nan 0.000 0.499 279 L N 0.143 121.377 121.223 0.019 0.000 2.399 279 L HA 0.643 4.982 4.340 -0.001 0.000 0.265 279 L C 1.376 178.362 176.870 0.192 0.000 1.089 279 L CA -0.436 54.465 54.840 0.100 0.000 0.802 279 L CB -0.583 41.623 42.059 0.244 0.000 1.180 279 L HN 0.486 nan 8.230 nan 0.000 0.454 280 Y N 0.704 120.969 120.300 -0.058 0.000 3.825 280 Y HA -0.171 4.379 4.550 -0.001 0.000 0.221 280 Y C 1.476 177.352 175.900 -0.041 0.000 1.195 280 Y CA 1.180 59.252 58.100 -0.047 0.000 1.699 280 Y CB -1.975 36.458 38.460 -0.045 0.000 1.531 280 Y HN 0.954 nan 8.280 nan 0.000 0.640 281 G N -0.523 108.295 108.800 0.029 0.000 2.153 281 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.252 281 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.252 281 G C 0.053 174.956 174.900 0.006 0.000 0.994 281 G CA 0.234 45.337 45.100 0.006 0.000 0.698 281 G HN 0.537 nan 8.290 nan 0.000 0.521 282 I N 0.387 120.964 120.570 0.012 0.000 2.377 282 I HA 0.413 4.582 4.170 -0.001 0.000 0.293 282 I C 1.051 177.131 176.117 -0.062 0.000 0.987 282 I CA -0.956 60.333 61.300 -0.019 0.000 1.185 282 I CB 1.614 39.611 38.000 -0.005 0.000 1.341 282 I HN 0.053 nan 8.210 nan 0.000 0.455 283 K N 4.492 124.829 120.400 -0.105 0.000 2.402 283 K HA 0.349 4.669 4.320 -0.001 0.000 0.204 283 K C -0.108 176.353 176.600 -0.230 0.000 1.056 283 K CA 0.027 56.234 56.287 -0.133 0.000 1.069 283 K CB 0.688 33.123 32.500 -0.108 0.000 0.888 283 K HN 0.406 nan 8.250 nan 0.000 0.546 284 E N 1.767 121.777 120.200 -0.316 0.000 2.212 284 E HA 0.192 4.542 4.350 -0.001 0.000 0.270 284 E C -0.960 175.398 176.600 -0.404 0.000 0.956 284 E CA -0.674 55.360 56.400 -0.611 0.000 0.825 284 E CB 1.268 30.381 29.700 -0.979 0.000 1.167 284 E HN -0.015 nan 8.360 nan 0.000 0.400 285 D N 1.532 121.692 120.400 -0.400 0.000 2.422 285 D HA 0.108 4.747 4.640 -0.001 0.000 0.263 285 D C -0.746 175.693 176.300 0.232 0.000 1.334 285 D CA 0.408 54.462 54.000 0.090 0.000 1.105 285 D CB 0.024 41.160 40.800 0.559 0.000 1.107 285 D HN -0.032 nan 8.370 nan 0.000 0.522 286 V N 3.672 123.648 119.914 0.104 0.000 2.482 286 V HA 0.296 4.415 4.120 -0.001 0.000 0.295 286 V C -0.219 175.962 176.094 0.145 0.000 1.026 286 V CA -0.819 61.586 62.300 0.174 0.000 0.856 286 V CB 1.260 33.128 31.823 0.076 0.000 1.001 286 V HN 0.245 nan 8.190 nan 0.000 0.424 287 F N 6.843 126.822 119.950 0.049 0.000 2.410 287 F HA 0.730 5.256 4.527 -0.001 0.000 0.348 287 F C 0.125 175.930 175.800 0.008 0.000 1.106 287 F CA -0.394 57.615 58.000 0.015 0.000 1.163 287 F CB 1.332 40.367 39.000 0.059 0.000 1.129 287 F HN 0.432 nan 8.300 nan 0.000 0.516 288 L N -0.639 120.644 121.223 0.100 0.000 2.765 288 L HA 0.550 4.889 4.340 -0.001 0.000 0.263 288 L C -0.812 176.058 176.870 0.000 0.000 1.068 288 L CA -1.059 53.819 54.840 0.064 0.000 0.903 288 L CB 1.179 43.253 42.059 0.026 0.000 1.512 288 L HN 0.168 nan 8.230 nan 0.000 0.404 289 S N 0.681 116.387 115.700 0.011 0.000 2.481 289 S HA 0.693 5.163 4.470 -0.001 0.000 0.276 289 S C -0.072 174.477 174.600 -0.084 0.000 1.247 289 S CA -0.049 58.154 58.200 0.004 0.000 1.053 289 S CB 0.266 63.505 63.200 0.066 0.000 0.925 289 S HN 1.030 nan 8.310 nan 0.000 0.491 290 V N 1.665 121.520 119.914 -0.098 0.000 3.181 290 V HA 0.735 4.855 4.120 -0.001 0.000 0.308 290 V C -3.226 172.850 176.094 -0.031 0.000 1.214 290 V CA -3.163 59.034 62.300 -0.172 0.000 1.053 290 V CB 1.576 33.134 31.823 -0.442 0.000 1.069 290 V HN 0.415 nan 8.190 nan 0.000 0.441 291 P HA 0.469 nan 4.420 nan 0.000 0.276 291 P C -0.778 176.512 177.300 -0.016 0.000 1.253 291 P CA -0.001 63.050 63.100 -0.080 0.000 0.766 291 P CB 0.375 31.782 31.700 -0.489 0.000 0.845 292 C N 3.463 122.812 119.300 0.081 0.000 2.493 292 C HA 0.420 4.880 4.460 -0.001 0.000 0.326 292 C C 0.265 175.308 174.990 0.089 0.000 1.200 292 C CA -0.636 58.424 59.018 0.069 0.000 1.739 292 C CB 1.740 29.532 27.740 0.085 0.000 2.300 292 C HN 0.302 nan 8.230 nan 0.000 0.500 293 V N 3.805 123.752 119.914 0.056 0.000 2.432 293 V HA 0.306 4.425 4.120 -0.001 0.000 0.271 293 V C -0.121 176.026 176.094 0.088 0.000 1.046 293 V CA -0.029 62.305 62.300 0.057 0.000 0.945 293 V CB 0.803 32.641 31.823 0.026 0.000 0.992 293 V HN 0.613 nan 8.190 nan 0.000 0.471 294 L N 5.331 126.631 121.223 0.130 0.000 2.341 294 L HA 0.994 5.333 4.340 -0.001 0.000 0.278 294 L C 0.271 177.210 176.870 0.115 0.000 1.005 294 L CA 0.630 55.561 54.840 0.150 0.000 0.818 294 L CB 1.525 43.738 42.059 0.256 0.000 1.259 294 L HN 0.746 nan 8.230 nan 0.000 0.418 295 G N 2.557 111.408 108.800 0.085 0.000 2.650 295 G HA2 0.213 4.173 3.960 -0.001 0.000 0.310 295 G HA3 0.213 4.173 3.960 -0.001 0.000 0.310 295 G C -0.588 174.343 174.900 0.052 0.000 1.270 295 G CA 0.188 45.327 45.100 0.065 0.000 0.810 295 G HN 0.614 nan 8.290 nan 0.000 0.493 296 Q N -1.007 118.815 119.800 0.038 0.000 2.515 296 Q HA 0.135 4.474 4.340 -0.001 0.000 0.212 296 Q C 0.756 176.769 176.000 0.021 0.000 0.970 296 Q CA 1.328 57.149 55.803 0.029 0.000 0.941 296 Q CB -0.109 28.641 28.738 0.019 0.000 0.998 296 Q HN 0.467 nan 8.270 nan 0.000 0.518 297 N N -0.023 118.691 118.700 0.023 0.000 2.204 297 N HA 0.263 5.002 4.740 -0.001 0.000 0.219 297 N C 0.054 175.583 175.510 0.032 0.000 1.151 297 N CA 0.114 53.173 53.050 0.016 0.000 0.867 297 N CB 1.356 39.845 38.487 0.004 0.000 1.043 297 N HN 0.424 nan 8.380 nan 0.000 0.516 298 G N 1.277 110.106 108.800 0.049 0.000 2.475 298 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.223 298 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.223 298 G C -0.638 174.300 174.900 0.063 0.000 1.201 298 G CA -0.806 44.333 45.100 0.065 0.000 0.962 298 G HN 0.079 nan 8.290 nan 0.000 0.586 299 I N 2.224 122.831 120.570 0.061 0.000 2.352 299 I HA 0.408 4.577 4.170 -0.001 0.000 0.290 299 I C 1.335 177.469 176.117 0.029 0.000 1.036 299 I CA 0.586 61.916 61.300 0.049 0.000 1.336 299 I CB 1.610 39.635 38.000 0.041 0.000 1.407 299 I HN 0.729 nan 8.210 nan 0.000 0.497 300 S N 2.170 117.886 115.700 0.026 0.000 2.666 300 S HA 0.375 4.844 4.470 -0.001 0.000 0.239 300 S C -0.222 174.381 174.600 0.006 0.000 1.031 300 S CA -0.461 57.748 58.200 0.014 0.000 1.015 300 S CB 0.089 63.298 63.200 0.016 0.000 0.981 300 S HN 0.680 nan 8.310 nan 0.000 0.547 301 D N -0.596 119.808 120.400 0.007 0.000 2.653 301 D HA 0.594 5.233 4.640 -0.001 0.000 0.258 301 D C -1.875 174.425 176.300 -0.000 0.000 1.252 301 D CA -0.537 53.462 54.000 -0.001 0.000 0.777 301 D CB 1.939 42.738 40.800 -0.003 0.000 1.339 301 D HN 0.025 nan 8.370 nan 0.000 0.422 302 V N 1.207 121.118 119.914 -0.004 0.000 2.612 302 V HA 0.322 4.442 4.120 -0.001 0.000 0.301 302 V C -0.492 175.603 176.094 0.002 0.000 1.059 302 V CA -0.771 61.532 62.300 0.004 0.000 0.886 302 V CB 1.991 33.830 31.823 0.026 0.000 1.007 302 V HN 0.476 nan 8.190 nan 0.000 0.426 303 V N 4.989 124.890 119.914 -0.022 0.000 2.655 303 V HA 0.166 4.286 4.120 -0.001 0.000 0.300 303 V C 0.404 176.502 176.094 0.008 0.000 1.044 303 V CA -0.238 62.031 62.300 -0.053 0.000 1.095 303 V CB 0.960 32.697 31.823 -0.142 0.000 0.952 303 V HN 0.789 nan 8.190 nan 0.000 0.485 304 K N 3.741 124.117 120.400 -0.040 0.000 2.257 304 K HA 0.405 4.724 4.320 -0.001 0.000 0.270 304 K C -0.790 175.748 176.600 -0.103 0.000 1.098 304 K CA -0.220 56.017 56.287 -0.085 0.000 0.943 304 K CB 1.114 33.522 32.500 -0.153 0.000 1.316 304 K HN 0.510 nan 8.250 nan 0.000 0.447 305 V N 3.071 122.972 119.914 -0.021 0.000 2.455 305 V HA 0.031 4.150 4.120 -0.001 0.000 0.273 305 V C 0.416 176.469 176.094 -0.068 0.000 1.045 305 V CA -0.404 61.870 62.300 -0.044 0.000 0.976 305 V CB 1.192 33.009 31.823 -0.010 0.000 0.993 305 V HN 0.680 nan 8.190 nan 0.000 0.475 306 T N 7.983 122.491 114.554 -0.077 0.000 2.771 306 T HA 0.286 4.635 4.350 -0.001 0.000 0.277 306 T C 0.087 174.771 174.700 -0.027 0.000 0.919 306 T CA 0.285 62.346 62.100 -0.065 0.000 1.163 306 T CB -0.513 68.322 68.868 -0.055 0.000 0.876 306 T HN 0.323 nan 8.240 nan 0.000 0.545 307 L N 2.990 124.203 121.223 -0.016 0.000 2.400 307 L HA 0.570 4.909 4.340 -0.001 0.000 0.264 307 L C 1.279 178.164 176.870 0.025 0.000 1.061 307 L CA -1.028 53.827 54.840 0.025 0.000 0.799 307 L CB 1.129 43.227 42.059 0.064 0.000 1.240 307 L HN 0.544 nan 8.230 nan 0.000 0.461 308 T N -3.158 111.427 114.554 0.051 0.000 2.943 308 T HA 0.223 4.573 4.350 -0.001 0.000 0.284 308 T C 0.981 175.717 174.700 0.060 0.000 1.015 308 T CA -0.618 61.513 62.100 0.051 0.000 1.042 308 T CB 1.604 70.513 68.868 0.069 0.000 1.055 308 T HN 0.518 nan 8.240 nan 0.000 0.500 309 S N 1.029 116.754 115.700 0.041 0.000 2.372 309 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 309 S C 1.958 176.583 174.600 0.042 0.000 1.044 309 S CA 2.018 60.236 58.200 0.032 0.000 1.050 309 S CB -0.585 62.625 63.200 0.017 0.000 0.901 309 S HN 0.975 nan 8.310 nan 0.000 0.447 310 E N 1.567 121.804 120.200 0.061 0.000 2.072 310 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 310 E C 1.753 178.452 176.600 0.167 0.000 0.985 310 E CA 1.287 57.721 56.400 0.058 0.000 0.801 310 E CB -0.421 29.338 29.700 0.098 0.000 0.750 310 E HN 0.542 nan 8.360 nan 0.000 0.452 311 E N 0.914 121.267 120.200 0.256 0.000 2.153 311 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 311 E C 1.739 178.494 176.600 0.260 0.000 0.988 311 E CA 1.249 57.839 56.400 0.317 0.000 0.811 311 E CB 0.024 29.802 29.700 0.131 0.000 0.746 311 E HN 0.425 nan 8.360 nan 0.000 0.466 312 E N -0.301 119.988 120.200 0.148 0.000 2.482 312 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 312 E C 1.526 178.176 176.600 0.083 0.000 1.047 312 E CA 0.371 56.840 56.400 0.114 0.000 0.869 312 E CB 0.257 29.995 29.700 0.064 0.000 0.836 312 E HN 0.212 nan 8.360 nan 0.000 0.520 313 A N 0.242 123.090 122.820 0.047 0.000 1.924 313 A HA -0.024 4.296 4.320 -0.001 0.000 0.211 313 A C 1.438 178.968 177.584 -0.089 0.000 1.198 313 A CA 0.505 52.507 52.037 -0.059 0.000 0.657 313 A CB -0.356 18.558 19.000 -0.145 0.000 0.852 313 A HN 0.163 nan 8.150 nan 0.000 0.454 314 H N 0.722 119.811 119.070 0.032 0.000 2.251 314 H HA -0.148 4.407 4.556 -0.001 0.000 0.294 314 H C 1.923 177.267 175.328 0.027 0.000 1.078 314 H CA 1.993 58.059 56.048 0.029 0.000 1.246 314 H CB -0.525 29.248 29.762 0.019 0.000 1.358 314 H HN 0.289 nan 8.280 nan 0.000 0.488 315 L N 0.209 121.541 121.223 0.182 0.000 1.978 315 L HA -0.273 4.067 4.340 -0.001 0.000 0.218 315 L C 2.573 179.487 176.870 0.073 0.000 1.075 315 L CA 1.644 56.544 54.840 0.100 0.000 0.767 315 L CB -0.520 41.593 42.059 0.090 0.000 0.890 315 L HN 0.253 nan 8.230 nan 0.000 0.434 316 K N 0.470 120.908 120.400 0.064 0.000 2.209 316 K HA -0.198 4.121 4.320 -0.001 0.000 0.204 316 K C 1.994 178.618 176.600 0.041 0.000 1.048 316 K CA 1.416 57.728 56.287 0.043 0.000 0.940 316 K CB -0.095 32.422 32.500 0.028 0.000 0.729 316 K HN 0.285 nan 8.250 nan 0.000 0.451 317 K N -0.341 120.084 120.400 0.043 0.000 2.067 317 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 317 K C 2.124 178.762 176.600 0.063 0.000 1.048 317 K CA 0.774 57.087 56.287 0.044 0.000 0.954 317 K CB -0.085 32.429 32.500 0.024 0.000 0.737 317 K HN -0.069 nan 8.250 nan 0.000 0.444 318 S N 0.775 116.519 115.700 0.075 0.000 2.414 318 S HA -0.282 4.187 4.470 -0.001 0.000 0.238 318 S C 1.989 176.634 174.600 0.076 0.000 1.055 318 S CA 2.023 60.269 58.200 0.077 0.000 1.174 318 S CB -0.570 62.678 63.200 0.080 0.000 1.087 318 S HN 0.544 nan 8.310 nan 0.000 0.428 319 A N 1.009 123.871 122.820 0.070 0.000 2.009 319 A HA -0.229 4.090 4.320 -0.001 0.000 0.222 319 A C 1.842 179.495 177.584 0.115 0.000 1.175 319 A CA 2.274 54.358 52.037 0.077 0.000 0.651 319 A CB -0.762 18.265 19.000 0.045 0.000 0.815 319 A HN 0.588 nan 8.150 nan 0.000 0.459 320 D N -1.540 118.923 120.400 0.104 0.000 2.162 320 D HA -0.027 4.612 4.640 -0.001 0.000 0.205 320 D C 2.022 178.400 176.300 0.131 0.000 0.964 320 D CA 1.369 55.451 54.000 0.136 0.000 0.847 320 D CB -0.517 40.339 40.800 0.095 0.000 0.988 320 D HN 0.356 nan 8.370 nan 0.000 0.480 321 T N 2.061 116.668 114.554 0.088 0.000 2.450 321 T HA -0.227 4.122 4.350 -0.001 0.000 0.250 321 T C 1.944 176.683 174.700 0.065 0.000 1.264 321 T CA 1.193 63.331 62.100 0.063 0.000 1.191 321 T CB -0.560 68.342 68.868 0.057 0.000 0.862 321 T HN -0.009 nan 8.240 nan 0.000 0.411 322 L N 0.228 121.498 121.223 0.078 0.000 2.077 322 L HA -0.196 4.143 4.340 -0.001 0.000 0.231 322 L C 2.064 178.975 176.870 0.068 0.000 1.100 322 L CA 1.959 56.843 54.840 0.073 0.000 0.819 322 L CB -1.181 40.940 42.059 0.104 0.000 0.913 322 L HN 0.601 nan 8.230 nan 0.000 0.446 323 W N -0.360 120.912 121.300 -0.046 0.000 2.699 323 W HA -0.039 4.620 4.660 -0.001 0.000 0.249 323 W C 1.741 178.240 176.519 -0.034 0.000 1.280 323 W CA 0.910 58.220 57.345 -0.058 0.000 1.345 323 W CB 0.015 29.459 29.460 -0.027 0.000 1.128 323 W HN 0.276 nan 8.180 nan 0.000 0.642 324 G N 0.329 109.069 108.800 -0.101 0.000 2.576 324 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.210 324 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.210 324 G C 1.470 176.262 174.900 -0.181 0.000 1.143 324 G CA 0.259 45.269 45.100 -0.150 0.000 0.819 324 G HN 0.179 nan 8.290 nan 0.000 0.534 325 I N 1.228 121.722 120.570 -0.128 0.000 2.286 325 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 325 I C 2.920 178.926 176.117 -0.185 0.000 1.115 325 I CA 1.602 62.831 61.300 -0.119 0.000 1.392 325 I CB 0.067 38.027 38.000 -0.067 0.000 1.065 325 I HN 0.389 nan 8.210 nan 0.000 0.418 326 Q N 0.218 119.843 119.800 -0.292 0.000 2.319 326 Q HA -0.021 4.319 4.340 -0.001 0.000 0.209 326 Q C 1.825 177.495 176.000 -0.550 0.000 0.884 326 Q CA -0.018 55.578 55.803 -0.345 0.000 0.938 326 Q CB 0.021 28.535 28.738 -0.372 0.000 1.098 326 Q HN 0.320 nan 8.270 nan 0.000 0.517 327 K N 1.430 121.346 120.400 -0.806 0.000 2.044 327 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 327 K C 0.247 176.637 176.600 -0.350 0.000 1.049 327 K CA 1.870 57.678 56.287 -0.799 0.000 0.927 327 K CB 0.208 32.305 32.500 -0.672 0.000 0.713 327 K HN 0.253 nan 8.250 nan 0.000 0.443 328 E N 0.970 121.021 120.200 -0.249 0.000 2.349 328 E HA 0.085 4.434 4.350 -0.001 0.000 0.201 328 E C -0.782 175.720 176.600 -0.163 0.000 1.087 328 E CA -0.207 56.098 56.400 -0.159 0.000 1.128 328 E CB 0.185 29.813 29.700 -0.120 0.000 1.188 328 E HN 0.044 nan 8.360 nan 0.000 0.445 329 L N 1.770 122.890 121.223 -0.173 0.000 2.452 329 L HA 0.156 4.495 4.340 -0.001 0.000 0.267 329 L C -0.041 176.580 176.870 -0.416 0.000 1.188 329 L CA -0.089 54.599 54.840 -0.254 0.000 0.821 329 L CB 0.542 42.539 42.059 -0.104 0.000 1.102 329 L HN 0.123 nan 8.230 nan 0.000 0.470 330 Q N 2.941 122.338 119.800 -0.672 0.000 2.368 330 Q HA 0.659 4.999 4.340 -0.001 0.000 0.263 330 Q C -1.273 174.272 176.000 -0.758 0.000 1.009 330 Q CA -0.188 55.300 55.803 -0.526 0.000 0.818 330 Q CB 0.980 29.547 28.738 -0.286 0.000 1.239 330 Q HN 0.251 nan 8.270 nan 0.000 0.464 331 F N 0.000 119.949 119.950 -0.001 0.000 2.286 331 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 331 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 331 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574