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 2vcv_1_P DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.656 176.600 0.094 0.000 0.988 4 K CA 0.000 56.333 56.287 0.077 0.000 0.838 4 K CB 0.000 32.533 32.500 0.056 0.000 1.064 5 P HA -0.026 nan 4.420 nan 0.000 0.264 5 P C -1.208 176.155 177.300 0.105 0.000 1.183 5 P CA -0.010 63.159 63.100 0.115 0.000 0.763 5 P CB 0.440 32.215 31.700 0.124 0.000 0.807 6 K N 3.419 123.856 120.400 0.062 0.000 2.358 6 K HA 0.393 4.712 4.320 -0.002 0.000 0.260 6 K C -1.055 175.518 176.600 -0.044 0.000 0.956 6 K CA -0.431 55.851 56.287 -0.008 0.000 0.834 6 K CB 0.454 32.931 32.500 -0.039 0.000 1.102 6 K HN 0.336 nan 8.250 nan 0.000 0.431 7 L N 5.559 126.720 121.223 -0.104 0.000 2.257 7 L HA 0.330 4.669 4.340 -0.002 0.000 0.290 7 L C -0.081 176.710 176.870 -0.130 0.000 1.044 7 L CA -0.803 53.993 54.840 -0.073 0.000 0.810 7 L CB 0.772 42.771 42.059 -0.099 0.000 1.193 7 L HN 0.582 nan 8.230 nan 0.000 0.425 8 H N 4.227 123.347 119.070 0.084 0.000 2.594 8 H HA 0.420 4.974 4.556 -0.004 0.000 0.304 8 H C -1.179 174.350 175.328 0.335 0.000 1.068 8 H CA -0.110 56.029 56.048 0.152 0.000 1.308 8 H CB 1.439 31.275 29.762 0.124 0.000 1.409 8 H HN 0.486 nan 8.280 nan 0.000 0.460 9 Y N 2.425 122.874 120.300 0.248 0.000 2.818 9 Y HA 0.120 4.670 4.550 0.001 0.000 0.341 9 Y C -1.199 174.941 175.900 0.401 0.000 1.283 9 Y CA -1.648 56.649 58.100 0.328 0.000 1.075 9 Y CB 0.850 39.426 38.460 0.193 0.000 1.370 9 Y HN 0.418 nan 8.280 nan 0.000 0.448 10 F N 1.231 121.159 119.950 -0.037 0.000 2.403 10 F HA 0.389 4.912 4.527 -0.007 0.000 0.320 10 F C 0.482 176.391 175.800 0.183 0.000 1.176 10 F CA -0.848 57.166 58.000 0.024 0.000 1.206 10 F CB 0.370 39.265 39.000 -0.175 0.000 1.235 10 F HN 0.449 nan 8.300 nan 0.000 0.565 11 N N 1.614 120.291 118.700 -0.037 0.000 2.605 11 N HA 0.356 5.095 4.740 -0.002 0.000 0.282 11 N C -0.475 174.848 175.510 -0.311 0.000 1.206 11 N CA 0.520 53.257 53.050 -0.521 0.000 1.074 11 N CB -0.522 37.450 38.487 -0.858 0.000 1.434 11 N HN 1.068 nan 8.380 nan 0.000 0.506 12 G N 1.692 110.210 108.800 -0.470 0.000 2.519 12 G HA2 0.155 4.114 3.960 -0.002 0.000 0.292 12 G HA3 0.155 4.114 3.960 -0.002 0.000 0.292 12 G C 0.432 175.152 174.900 -0.300 0.000 1.507 12 G CA -0.660 44.193 45.100 -0.412 0.000 0.806 12 G HN 0.348 nan 8.290 nan 0.000 0.523 13 R N 0.099 120.574 120.500 -0.042 0.000 2.109 13 R HA 0.119 4.458 4.340 -0.002 0.000 0.227 13 R C 2.317 178.674 176.300 0.095 0.000 1.132 13 R CA 2.077 58.209 56.100 0.054 0.000 0.907 13 R CB -0.851 29.489 30.300 0.067 0.000 0.825 13 R HN 1.437 nan 8.270 nan 0.000 0.432 14 G N 0.461 109.390 108.800 0.215 0.000 2.661 14 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.327 14 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.327 14 G C 0.465 175.429 174.900 0.107 0.000 1.320 14 G CA 0.965 46.265 45.100 0.334 0.000 0.997 14 G HN 0.466 nan 8.290 nan 0.000 0.543 15 R N -0.567 119.966 120.500 0.054 0.000 2.310 15 R HA 0.252 4.591 4.340 -0.002 0.000 0.202 15 R C 2.328 178.428 176.300 -0.334 0.000 0.933 15 R CA 0.880 56.903 56.100 -0.128 0.000 1.054 15 R CB -0.034 30.224 30.300 -0.069 0.000 0.985 15 R HN 0.409 nan 8.270 nan 0.000 0.489 16 M N 0.580 119.796 119.600 -0.640 0.000 2.514 16 M HA 0.032 4.511 4.480 -0.002 0.000 0.258 16 M C 1.711 177.890 176.300 -0.202 0.000 1.119 16 M CA 1.326 56.291 55.300 -0.559 0.000 1.111 16 M CB 0.320 32.394 32.600 -0.877 0.000 1.390 16 M HN -0.157 nan 8.290 nan 0.000 0.475 17 E N 0.570 120.733 120.200 -0.061 0.000 2.085 17 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 17 E C -1.014 175.718 176.600 0.220 0.000 0.994 17 E CA 1.696 58.196 56.400 0.167 0.000 0.801 17 E CB -1.180 28.688 29.700 0.279 0.000 0.743 17 E HN 0.336 nan 8.360 nan 0.000 0.453 18 P HA -0.101 nan 4.420 nan 0.000 0.218 18 P C 1.071 178.371 177.300 0.001 0.000 1.149 18 P CA 1.174 64.287 63.100 0.022 0.000 0.817 18 P CB -0.005 31.665 31.700 -0.050 0.000 0.785 19 I N -0.805 119.725 120.570 -0.067 0.000 2.252 19 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 19 I C 2.562 178.541 176.117 -0.229 0.000 1.102 19 I CA 1.360 62.576 61.300 -0.139 0.000 1.385 19 I CB -0.447 37.451 38.000 -0.170 0.000 1.064 19 I HN -0.142 nan 8.210 nan 0.000 0.414 20 R N -0.113 120.263 120.500 -0.206 0.000 2.094 20 R HA -0.228 4.110 4.340 -0.002 0.000 0.239 20 R C 2.152 178.226 176.300 -0.378 0.000 1.137 20 R CA 2.099 58.049 56.100 -0.252 0.000 0.943 20 R CB -0.675 29.719 30.300 0.157 0.000 0.850 20 R HN 0.337 nan 8.270 nan 0.000 0.433 21 W N 0.849 121.882 121.300 -0.445 0.000 2.335 21 W HA -0.186 4.476 4.660 0.004 0.000 0.311 21 W C 2.160 178.381 176.519 -0.497 0.000 1.213 21 W CA 0.879 57.830 57.345 -0.657 0.000 1.274 21 W CB -0.612 28.687 29.460 -0.269 0.000 1.148 21 W HN 0.092 nan 8.180 nan 0.000 0.498 22 L N -0.224 120.953 121.223 -0.077 0.000 2.056 22 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 22 L C 2.125 178.899 176.870 -0.160 0.000 1.078 22 L CA 1.787 56.571 54.840 -0.094 0.000 0.749 22 L CB -1.130 40.885 42.059 -0.073 0.000 0.901 22 L HN -0.024 nan 8.230 nan 0.000 0.433 23 L N -0.834 120.272 121.223 -0.194 0.000 2.046 23 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 23 L C 2.650 179.448 176.870 -0.121 0.000 1.077 23 L CA 1.195 55.939 54.840 -0.161 0.000 0.747 23 L CB -0.910 41.056 42.059 -0.155 0.000 0.896 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 A N 0.128 122.845 122.820 -0.172 0.000 1.865 24 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 24 A C 2.537 179.991 177.584 -0.217 0.000 1.191 24 A CA 1.927 53.827 52.037 -0.229 0.000 0.623 24 A CB -0.906 17.666 19.000 -0.713 0.000 0.826 24 A HN 0.401 nan 8.150 nan 0.000 0.444 25 A N -0.303 122.374 122.820 -0.239 0.000 1.940 25 A HA 0.129 4.448 4.320 -0.002 0.000 0.219 25 A C 2.373 179.886 177.584 -0.118 0.000 1.176 25 A CA 2.110 54.072 52.037 -0.125 0.000 0.631 25 A CB -0.927 18.041 19.000 -0.053 0.000 0.814 25 A HN 1.197 nan 8.150 nan 0.000 0.446 26 A N -1.698 121.015 122.820 -0.179 0.000 2.209 26 A HA 0.371 4.690 4.320 -0.002 0.000 0.212 26 A C 1.827 179.245 177.584 -0.276 0.000 1.158 26 A CA 1.295 53.176 52.037 -0.259 0.000 0.742 26 A CB -1.079 17.637 19.000 -0.474 0.000 0.790 26 A HN 1.990 nan 8.150 nan 0.000 0.472 27 G N -1.366 107.318 108.800 -0.194 0.000 2.160 27 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.244 27 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.244 27 G C -0.020 174.793 174.900 -0.145 0.000 1.022 27 G CA 0.158 45.175 45.100 -0.138 0.000 0.741 27 G HN 0.867 nan 8.290 nan 0.000 0.508 28 V N 0.532 120.344 119.914 -0.170 0.000 2.383 28 V HA 0.346 4.465 4.120 -0.002 0.000 0.275 28 V C 0.727 176.833 176.094 0.020 0.000 1.036 28 V CA -0.773 61.467 62.300 -0.100 0.000 0.889 28 V CB 1.533 33.253 31.823 -0.171 0.000 0.985 28 V HN 0.421 nan 8.190 nan 0.000 0.459 29 E N 4.687 124.876 120.200 -0.017 0.000 2.344 29 E HA 0.391 4.740 4.350 -0.002 0.000 0.270 29 E C -0.849 175.761 176.600 0.017 0.000 1.021 29 E CA 0.071 56.419 56.400 -0.086 0.000 0.887 29 E CB 0.702 30.354 29.700 -0.081 0.000 0.997 29 E HN 0.609 nan 8.360 nan 0.000 0.429 30 F N -0.216 119.719 119.950 -0.026 0.000 2.603 30 F HA 0.567 5.097 4.527 0.005 0.000 0.317 30 F C -0.288 175.489 175.800 -0.038 0.000 1.066 30 F CA -1.253 56.731 58.000 -0.025 0.000 0.941 30 F CB 1.050 40.036 39.000 -0.023 0.000 1.291 30 F HN 0.179 nan 8.300 nan 0.000 0.472 31 E N 0.451 120.761 120.200 0.183 0.000 2.222 31 E HA 0.471 4.819 4.350 -0.002 0.000 0.267 31 E C -1.300 175.331 176.600 0.052 0.000 0.963 31 E CA -1.063 55.364 56.400 0.044 0.000 0.837 31 E CB 2.217 31.899 29.700 -0.030 0.000 1.183 31 E HN 0.640 nan 8.360 nan 0.000 0.403 32 E N 1.276 121.395 120.200 -0.135 0.000 2.266 32 E HA 0.299 4.648 4.350 -0.002 0.000 0.268 32 E C -1.006 175.207 176.600 -0.646 0.000 0.879 32 E CA -0.742 55.437 56.400 -0.368 0.000 0.762 32 E CB 2.408 31.853 29.700 -0.426 0.000 1.199 32 E HN 0.134 nan 8.360 nan 0.000 0.422 33 K N 3.341 123.374 120.400 -0.612 0.000 2.507 33 K HA 0.287 4.606 4.320 -0.002 0.000 0.253 33 K C -1.362 175.066 176.600 -0.286 0.000 0.969 33 K CA -0.520 55.484 56.287 -0.471 0.000 0.908 33 K CB 0.426 32.713 32.500 -0.356 0.000 1.127 33 K HN 0.247 nan 8.250 nan 0.000 0.437 34 F N 4.584 124.559 119.950 0.042 0.000 2.456 34 F HA 0.275 4.799 4.527 -0.005 0.000 0.358 34 F C 0.688 176.532 175.800 0.074 0.000 1.095 34 F CA -0.728 57.316 58.000 0.072 0.000 1.216 34 F CB 0.448 39.487 39.000 0.064 0.000 1.125 34 F HN 0.291 nan 8.300 nan 0.000 0.549 35 I N 3.334 124.076 120.570 0.288 0.000 2.347 35 I HA 0.165 4.334 4.170 -0.002 0.000 0.294 35 I C 1.217 177.383 176.117 0.083 0.000 1.090 35 I CA 0.281 61.663 61.300 0.138 0.000 1.314 35 I CB 0.483 38.525 38.000 0.070 0.000 1.423 35 I HN 0.890 nan 8.210 nan 0.000 0.503 36 G N 4.199 113.033 108.800 0.055 0.000 2.833 36 G HA2 0.091 4.050 3.960 -0.002 0.000 0.210 36 G HA3 0.091 4.050 3.960 -0.002 0.000 0.210 36 G C 0.392 175.264 174.900 -0.047 0.000 1.139 36 G CA 0.220 45.330 45.100 0.018 0.000 0.771 36 G HN 0.595 nan 8.290 nan 0.000 0.535 37 S N -1.644 114.020 115.700 -0.059 0.000 2.627 37 S HA 0.673 5.142 4.470 -0.002 0.000 0.283 37 S C 1.050 175.589 174.600 -0.103 0.000 1.127 37 S CA 0.177 58.331 58.200 -0.077 0.000 0.863 37 S CB 1.699 64.875 63.200 -0.039 0.000 1.121 37 S HN 0.458 nan 8.310 nan 0.000 0.479 38 A N 0.705 123.466 122.820 -0.100 0.000 1.978 38 A HA -0.066 4.253 4.320 -0.002 0.000 0.220 38 A C 1.766 179.327 177.584 -0.039 0.000 1.170 38 A CA 1.953 53.943 52.037 -0.078 0.000 0.636 38 A CB -1.051 17.914 19.000 -0.058 0.000 0.810 38 A HN 0.869 nan 8.150 nan 0.000 0.448 39 E N 0.182 120.364 120.200 -0.029 0.000 2.152 39 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 39 E C 1.480 178.081 176.600 0.000 0.000 0.983 39 E CA 1.088 57.482 56.400 -0.010 0.000 0.818 39 E CB -0.177 29.518 29.700 -0.007 0.000 0.758 39 E HN 0.532 nan 8.360 nan 0.000 0.467 40 D N -0.129 120.270 120.400 -0.002 0.000 2.117 40 D HA -0.135 4.503 4.640 -0.002 0.000 0.197 40 D C 1.816 178.134 176.300 0.030 0.000 0.987 40 D CA 0.608 54.620 54.000 0.021 0.000 0.829 40 D CB -0.142 40.675 40.800 0.028 0.000 0.961 40 D HN 0.092 nan 8.370 nan 0.000 0.460 41 L N 0.756 121.984 121.223 0.008 0.000 2.027 41 L HA 0.058 4.397 4.340 -0.002 0.000 0.206 41 L C 2.239 179.132 176.870 0.038 0.000 1.074 41 L CA 1.990 56.849 54.840 0.032 0.000 0.745 41 L CB -1.043 41.020 42.059 0.006 0.000 0.898 41 L HN 0.067 nan 8.230 nan 0.000 0.433 42 G N -0.606 108.207 108.800 0.022 0.000 2.505 42 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.220 42 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.220 42 G C 1.758 176.669 174.900 0.018 0.000 1.145 42 G CA 1.041 46.154 45.100 0.021 0.000 0.761 42 G HN 0.399 nan 8.290 nan 0.000 0.571 43 K N 0.013 120.424 120.400 0.018 0.000 2.097 43 K HA 0.078 4.397 4.320 -0.002 0.000 0.205 43 K C 2.597 179.201 176.600 0.008 0.000 1.050 43 K CA 0.672 56.967 56.287 0.014 0.000 0.938 43 K CB -0.258 32.254 32.500 0.020 0.000 0.718 43 K HN 0.373 nan 8.250 nan 0.000 0.442 44 L N 0.523 121.753 121.223 0.012 0.000 2.046 44 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 44 L C 2.665 179.528 176.870 -0.011 0.000 1.077 44 L CA 1.270 56.102 54.840 -0.012 0.000 0.747 44 L CB -0.364 41.695 42.059 -0.000 0.000 0.896 44 L HN 0.172 nan 8.230 nan 0.000 0.432 45 R N -0.127 120.380 120.500 0.012 0.000 2.081 45 R HA -0.114 4.224 4.340 -0.002 0.000 0.235 45 R C 2.031 178.331 176.300 -0.000 0.000 1.131 45 R CA 1.368 57.475 56.100 0.013 0.000 0.960 45 R CB -0.484 29.834 30.300 0.031 0.000 0.856 45 R HN 0.456 nan 8.270 nan 0.000 0.436 46 N N 0.970 119.671 118.700 0.002 0.000 2.188 46 N HA -0.117 4.621 4.740 -0.002 0.000 0.184 46 N C 1.034 176.538 175.510 -0.010 0.000 1.018 46 N CA 1.166 54.215 53.050 -0.002 0.000 0.858 46 N CB -0.305 38.183 38.487 0.002 0.000 0.989 46 N HN 0.146 nan 8.380 nan 0.000 0.426 47 D N 0.010 120.401 120.400 -0.015 0.000 2.350 47 D HA 0.047 4.686 4.640 -0.002 0.000 0.216 47 D C 0.967 177.248 176.300 -0.032 0.000 0.968 47 D CA 0.663 54.650 54.000 -0.022 0.000 0.894 47 D CB -0.385 40.399 40.800 -0.028 0.000 0.909 47 D HN 0.358 nan 8.370 nan 0.000 0.520 48 G N 0.241 109.021 108.800 -0.034 0.000 2.198 48 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 48 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 48 G C 1.065 175.926 174.900 -0.064 0.000 1.042 48 G CA 0.578 45.651 45.100 -0.046 0.000 0.791 48 G HN 0.288 nan 8.290 nan 0.000 0.502 49 S N -0.887 114.771 115.700 -0.069 0.000 2.548 49 S HA 0.345 4.814 4.470 -0.002 0.000 0.215 49 S C 0.838 175.381 174.600 -0.095 0.000 0.976 49 S CA 0.243 58.386 58.200 -0.096 0.000 0.908 49 S CB 0.079 63.200 63.200 -0.133 0.000 0.781 49 S HN 0.497 nan 8.310 nan 0.000 0.519 50 L N 1.448 122.626 121.223 -0.075 0.000 2.377 50 L HA 0.420 4.758 4.340 -0.002 0.000 0.270 50 L C 0.810 177.612 176.870 -0.114 0.000 0.991 50 L CA -0.155 54.651 54.840 -0.056 0.000 0.851 50 L CB 1.344 43.406 42.059 0.005 0.000 1.218 50 L HN 0.161 nan 8.230 nan 0.000 0.420 51 M N 2.353 121.819 119.600 -0.224 0.000 2.108 51 M HA -0.112 4.367 4.480 -0.002 0.000 0.261 51 M C 0.318 176.259 176.300 -0.597 0.000 1.066 51 M CA 2.345 57.350 55.300 -0.492 0.000 1.107 51 M CB 0.191 32.336 32.600 -0.759 0.000 1.356 51 M HN 0.482 nan 8.290 nan 0.000 0.406 52 F N 1.160 121.118 119.950 0.013 0.000 2.791 52 F HA 0.225 4.759 4.527 0.012 0.000 0.308 52 F C 0.693 176.510 175.800 0.027 0.000 1.138 52 F CA -0.431 57.579 58.000 0.017 0.000 1.294 52 F CB -0.505 38.504 39.000 0.013 0.000 0.975 52 F HN 0.349 nan 8.300 nan 0.000 0.512 53 Q N -0.399 119.468 119.800 0.112 0.000 2.437 53 Q HA -0.308 4.031 4.340 -0.002 0.000 0.274 53 Q C -0.907 175.177 176.000 0.139 0.000 1.165 53 Q CA 1.049 56.912 55.803 0.100 0.000 0.925 53 Q CB -2.289 26.500 28.738 0.085 0.000 1.327 53 Q HN 0.594 nan 8.270 nan 0.000 0.505 54 Q N 0.062 119.960 119.800 0.163 0.000 2.433 54 Q HA 0.762 5.101 4.340 -0.002 0.000 0.279 54 Q C -0.132 175.987 176.000 0.197 0.000 1.105 54 Q CA -0.444 55.464 55.803 0.175 0.000 0.815 54 Q CB 2.595 31.420 28.738 0.144 0.000 1.403 54 Q HN 0.310 nan 8.270 nan 0.000 0.435 55 V N -1.951 118.122 119.914 0.264 0.000 2.975 55 V HA 0.646 4.765 4.120 -0.002 0.000 0.318 55 V C -2.521 173.773 176.094 0.333 0.000 1.077 55 V CA -2.630 59.874 62.300 0.339 0.000 1.000 55 V CB 0.621 32.752 31.823 0.514 0.000 1.066 55 V HN 0.598 nan 8.190 nan 0.000 0.452 56 P HA 0.211 nan 4.420 nan 0.000 0.265 56 P C -0.613 176.788 177.300 0.168 0.000 1.193 56 P CA 0.222 63.443 63.100 0.201 0.000 0.765 56 P CB 0.219 31.886 31.700 -0.054 0.000 0.823 57 M N 3.525 123.243 119.600 0.196 0.000 2.393 57 M HA 0.392 4.871 4.480 -0.002 0.000 0.299 57 M C -1.853 174.544 176.300 0.161 0.000 1.103 57 M CA -0.888 54.489 55.300 0.128 0.000 0.910 57 M CB 2.257 34.897 32.600 0.067 0.000 1.659 57 M HN -0.019 nan 8.290 nan 0.000 0.445 58 V N 4.215 124.184 119.914 0.092 0.000 2.444 58 V HA 0.370 4.489 4.120 -0.002 0.000 0.294 58 V C -0.433 175.701 176.094 0.067 0.000 1.022 58 V CA -0.731 61.623 62.300 0.090 0.000 0.850 58 V CB 1.905 33.738 31.823 0.018 0.000 0.992 58 V HN 0.792 nan 8.190 nan 0.000 0.426 59 E N 4.809 125.081 120.200 0.120 0.000 2.052 59 E HA 0.509 4.858 4.350 -0.002 0.000 0.283 59 E C -0.745 175.881 176.600 0.045 0.000 1.071 59 E CA -0.021 56.420 56.400 0.069 0.000 0.851 59 E CB 1.566 31.337 29.700 0.119 0.000 1.066 59 E HN 0.573 nan 8.360 nan 0.000 0.396 60 I N 2.525 123.093 120.570 -0.002 0.000 2.569 60 I HA 0.124 4.292 4.170 -0.002 0.000 0.290 60 I C -1.013 175.092 176.117 -0.020 0.000 1.088 60 I CA -0.529 60.780 61.300 0.016 0.000 1.047 60 I CB 1.457 39.481 38.000 0.039 0.000 1.237 60 I HN 0.361 nan 8.210 nan 0.000 0.421 61 D N 5.867 126.292 120.400 0.042 0.000 2.692 61 D HA -0.204 4.435 4.640 -0.002 0.000 0.233 61 D C 0.993 177.288 176.300 -0.007 0.000 1.172 61 D CA 1.694 55.718 54.000 0.041 0.000 0.636 61 D CB -1.146 39.716 40.800 0.104 0.000 1.028 61 D HN 1.228 nan 8.370 nan 0.000 0.419 62 G N -1.365 107.429 108.800 -0.009 0.000 2.162 62 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.260 62 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.260 62 G C 0.351 175.224 174.900 -0.046 0.000 0.976 62 G CA 0.713 45.802 45.100 -0.019 0.000 0.655 62 G HN 0.464 nan 8.290 nan 0.000 0.533 63 M N -0.304 119.249 119.600 -0.079 0.000 2.472 63 M HA 0.449 4.928 4.480 -0.002 0.000 0.331 63 M C 0.259 176.510 176.300 -0.083 0.000 1.170 63 M CA -0.466 54.770 55.300 -0.105 0.000 1.009 63 M CB 1.749 34.235 32.600 -0.190 0.000 1.672 63 M HN -0.060 nan 8.290 nan 0.000 0.453 64 K N 3.437 123.790 120.400 -0.078 0.000 2.290 64 K HA 0.453 4.772 4.320 -0.002 0.000 0.250 64 K C -1.181 175.375 176.600 -0.073 0.000 1.092 64 K CA -0.173 56.073 56.287 -0.069 0.000 1.006 64 K CB 0.332 32.785 32.500 -0.078 0.000 1.549 64 K HN 0.592 nan 8.250 nan 0.000 0.436 65 L N 3.237 124.419 121.223 -0.069 0.000 2.290 65 L HA 0.299 4.638 4.340 -0.002 0.000 0.284 65 L C 0.084 176.948 176.870 -0.010 0.000 1.078 65 L CA -0.591 54.213 54.840 -0.060 0.000 0.815 65 L CB 1.042 43.042 42.059 -0.098 0.000 1.162 65 L HN 0.180 nan 8.230 nan 0.000 0.435 66 V N 2.510 122.434 119.914 0.016 0.000 3.166 66 V HA 0.458 4.577 4.120 -0.002 0.000 0.317 66 V C -0.658 175.498 176.094 0.103 0.000 1.136 66 V CA -0.720 61.623 62.300 0.072 0.000 1.035 66 V CB 1.818 33.699 31.823 0.097 0.000 1.110 66 V HN 0.806 nan 8.190 nan 0.000 0.450 67 Q N 0.280 120.149 119.800 0.116 0.000 2.798 67 Q HA -0.137 4.202 4.340 -0.002 0.000 0.167 67 Q C 0.904 176.926 176.000 0.036 0.000 1.478 67 Q CA 0.791 56.643 55.803 0.082 0.000 0.498 67 Q CB -1.308 27.493 28.738 0.105 0.000 0.665 67 Q HN 1.061 nan 8.270 nan 0.000 0.319 68 T N 2.047 116.604 114.554 0.006 0.000 2.653 68 T HA -0.239 4.109 4.350 -0.002 0.000 0.268 68 T C 1.728 176.419 174.700 -0.016 0.000 1.035 68 T CA 1.984 64.070 62.100 -0.024 0.000 1.154 68 T CB 0.002 68.842 68.868 -0.047 0.000 0.862 68 T HN 0.441 nan 8.240 nan 0.000 0.441 69 R N 0.668 121.164 120.500 -0.008 0.000 2.096 69 R HA 0.049 4.388 4.340 -0.002 0.000 0.235 69 R C 2.838 179.152 176.300 0.023 0.000 1.127 69 R CA 1.141 57.239 56.100 -0.003 0.000 0.968 69 R CB -0.464 29.837 30.300 0.002 0.000 0.861 69 R HN 0.397 nan 8.270 nan 0.000 0.440 70 A N 1.237 124.083 122.820 0.043 0.000 1.877 70 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 70 A C 2.125 179.757 177.584 0.080 0.000 1.186 70 A CA 1.381 53.459 52.037 0.068 0.000 0.620 70 A CB -0.506 18.535 19.000 0.068 0.000 0.822 70 A HN 0.184 nan 8.150 nan 0.000 0.443 71 I N -0.356 120.244 120.570 0.050 0.000 2.179 71 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 71 I C 2.432 178.595 176.117 0.075 0.000 1.088 71 I CA 1.156 62.490 61.300 0.056 0.000 1.357 71 I CB -0.400 37.606 38.000 0.010 0.000 1.051 71 I HN 0.278 nan 8.210 nan 0.000 0.409 72 L N 0.415 121.646 121.223 0.014 0.000 2.017 72 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 72 L C 2.374 179.206 176.870 -0.063 0.000 1.073 72 L CA 1.360 56.179 54.840 -0.035 0.000 0.745 72 L CB -0.759 41.255 42.059 -0.076 0.000 0.894 72 L HN 0.312 nan 8.230 nan 0.000 0.432 73 N N -0.655 118.021 118.700 -0.040 0.000 2.120 73 N HA -0.247 4.492 4.740 -0.002 0.000 0.188 73 N C 1.697 177.250 175.510 0.073 0.000 1.024 73 N CA 1.303 54.325 53.050 -0.047 0.000 0.852 73 N CB -0.495 38.069 38.487 0.128 0.000 1.003 73 N HN 0.337 nan 8.380 nan 0.000 0.424 74 Y N 1.276 121.588 120.300 0.021 0.000 2.145 74 Y HA -0.072 4.473 4.550 -0.009 0.000 0.286 74 Y C 2.157 178.075 175.900 0.029 0.000 1.145 74 Y CA 1.372 59.492 58.100 0.033 0.000 1.148 74 Y CB -0.336 38.138 38.460 0.023 0.000 0.981 74 Y HN -0.031 nan 8.280 nan 0.000 0.507 75 I N -0.005 120.630 120.570 0.110 0.000 2.179 75 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 75 I C 2.684 178.837 176.117 0.059 0.000 1.088 75 I CA 1.219 62.587 61.300 0.114 0.000 1.357 75 I CB -0.747 37.346 38.000 0.156 0.000 1.051 75 I HN 0.336 nan 8.210 nan 0.000 0.409 76 A N -0.030 122.772 122.820 -0.031 0.000 1.908 76 A HA -0.231 4.087 4.320 -0.002 0.000 0.218 76 A C 2.483 180.078 177.584 0.018 0.000 1.181 76 A CA 2.390 54.391 52.037 -0.061 0.000 0.627 76 A CB -0.825 17.986 19.000 -0.315 0.000 0.818 76 A HN 0.390 nan 8.150 nan 0.000 0.445 77 S N -0.705 115.013 115.700 0.031 0.000 2.348 77 S HA -0.167 4.302 4.470 -0.002 0.000 0.221 77 S C 2.047 176.541 174.600 -0.176 0.000 1.033 77 S CA 1.612 59.820 58.200 0.012 0.000 1.010 77 S CB -0.283 62.915 63.200 -0.003 0.000 0.891 77 S HN 0.676 nan 8.310 nan 0.000 0.442 78 K N -0.016 120.151 120.400 -0.389 0.000 2.063 78 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 78 K C 0.773 177.007 176.600 -0.610 0.000 1.048 78 K CA 1.468 57.392 56.287 -0.606 0.000 0.928 78 K CB -0.180 31.783 32.500 -0.896 0.000 0.713 78 K HN 0.400 nan 8.250 nan 0.000 0.442 79 Y N 1.140 121.377 120.300 -0.106 0.000 2.532 79 Y HA 0.203 4.750 4.550 -0.005 0.000 0.283 79 Y C -0.168 175.701 175.900 -0.052 0.000 1.181 79 Y CA -0.386 57.674 58.100 -0.067 0.000 1.256 79 Y CB 0.078 38.504 38.460 -0.057 0.000 1.112 79 Y HN 0.144 nan 8.280 nan 0.000 0.521 80 N N 0.404 119.116 118.700 0.021 0.000 2.740 80 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 80 N C -0.177 175.354 175.510 0.035 0.000 1.062 80 N CA 0.782 53.842 53.050 0.017 0.000 0.704 80 N CB -1.468 37.018 38.487 -0.003 0.000 0.968 80 N HN 0.459 nan 8.380 nan 0.000 0.547 81 L N -0.867 120.391 121.223 0.058 0.000 2.965 81 L HA 0.179 4.518 4.340 -0.002 0.000 0.254 81 L C 0.472 177.388 176.870 0.076 0.000 1.220 81 L CA -0.060 54.801 54.840 0.036 0.000 1.023 81 L CB 0.077 42.144 42.059 0.012 0.000 1.355 81 L HN 0.105 nan 8.230 nan 0.000 0.545 82 Y N 1.085 121.363 120.300 -0.038 0.000 2.713 82 Y HA 0.506 5.051 4.550 -0.008 0.000 0.269 82 Y C 0.951 176.822 175.900 -0.048 0.000 1.106 82 Y CA -0.731 57.344 58.100 -0.042 0.000 1.174 82 Y CB 0.025 38.458 38.460 -0.045 0.000 1.186 82 Y HN 0.192 nan 8.280 nan 0.000 0.555 83 G N 1.679 110.545 108.800 0.110 0.000 2.855 83 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.352 83 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.352 83 G C 0.741 175.626 174.900 -0.024 0.000 1.415 83 G CA 0.047 45.158 45.100 0.019 0.000 0.871 83 G HN 0.499 nan 8.290 nan 0.000 0.543 84 K N -0.436 119.940 120.400 -0.039 0.000 2.352 84 K HA 0.374 4.693 4.320 -0.002 0.000 0.194 84 K C 0.522 177.086 176.600 -0.061 0.000 1.038 84 K CA 1.310 57.569 56.287 -0.046 0.000 1.023 84 K CB 0.332 32.810 32.500 -0.036 0.000 0.840 84 K HN 0.915 nan 8.250 nan 0.000 0.519 85 D N -1.134 119.221 120.400 -0.075 0.000 2.692 85 D HA 0.035 4.673 4.640 -0.002 0.000 0.303 85 D C 0.547 176.781 176.300 -0.110 0.000 1.278 85 D CA -0.819 53.132 54.000 -0.083 0.000 0.852 85 D CB 0.147 40.913 40.800 -0.056 0.000 1.375 85 D HN -0.079 nan 8.370 nan 0.000 0.453 86 I N 0.083 120.593 120.570 -0.100 0.000 2.208 86 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 86 I C 1.771 177.831 176.117 -0.094 0.000 1.097 86 I CA 1.278 62.513 61.300 -0.109 0.000 1.363 86 I CB -0.016 37.937 38.000 -0.078 0.000 1.051 86 I HN 0.326 nan 8.210 nan 0.000 0.413 87 K N 0.330 120.690 120.400 -0.066 0.000 2.057 87 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 87 K C 1.924 178.487 176.600 -0.061 0.000 1.050 87 K CA 1.520 57.776 56.287 -0.051 0.000 0.935 87 K CB -0.168 32.315 32.500 -0.030 0.000 0.715 87 K HN 0.495 nan 8.250 nan 0.000 0.439 88 E N 0.547 120.709 120.200 -0.063 0.000 2.106 88 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 88 E C 2.112 178.665 176.600 -0.077 0.000 0.984 88 E CA 0.763 57.127 56.400 -0.060 0.000 0.806 88 E CB 0.022 29.699 29.700 -0.039 0.000 0.750 88 E HN 0.235 nan 8.360 nan 0.000 0.458 89 R N 0.518 120.947 120.500 -0.120 0.000 2.096 89 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 89 R C 2.388 178.645 176.300 -0.071 0.000 1.127 89 R CA 1.079 57.081 56.100 -0.164 0.000 0.968 89 R CB -0.311 29.733 30.300 -0.427 0.000 0.861 89 R HN 0.095 nan 8.270 nan 0.000 0.440 90 A N 1.421 124.189 122.820 -0.088 0.000 1.902 90 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 90 A C 2.212 179.728 177.584 -0.114 0.000 1.181 90 A CA 1.146 53.143 52.037 -0.065 0.000 0.623 90 A CB -0.514 18.454 19.000 -0.052 0.000 0.818 90 A HN 0.159 nan 8.150 nan 0.000 0.443 91 L N -0.664 120.440 121.223 -0.199 0.000 2.017 91 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 91 L C 2.535 178.964 176.870 -0.735 0.000 1.073 91 L CA 1.412 55.947 54.840 -0.508 0.000 0.745 91 L CB -0.641 41.137 42.059 -0.467 0.000 0.894 91 L HN 0.361 nan 8.230 nan 0.000 0.432 92 I N -0.093 120.279 120.570 -0.331 0.000 2.163 92 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 92 I C 2.218 178.330 176.117 -0.009 0.000 1.085 92 I CA 1.307 62.537 61.300 -0.116 0.000 1.347 92 I CB -0.443 37.617 38.000 0.100 0.000 1.044 92 I HN 0.274 nan 8.210 nan 0.000 0.408 93 D N 0.508 120.944 120.400 0.060 0.000 2.104 93 D HA -0.255 4.384 4.640 -0.002 0.000 0.194 93 D C 2.077 178.423 176.300 0.075 0.000 0.994 93 D CA 1.538 55.593 54.000 0.091 0.000 0.830 93 D CB -0.276 40.586 40.800 0.102 0.000 0.959 93 D HN 0.319 nan 8.370 nan 0.000 0.452 94 M N -0.442 119.183 119.600 0.041 0.000 2.086 94 M HA -0.231 4.248 4.480 -0.002 0.000 0.261 94 M C 1.850 178.340 176.300 0.316 0.000 1.067 94 M CA 1.369 56.751 55.300 0.135 0.000 1.116 94 M CB -0.129 32.539 32.600 0.114 0.000 1.348 94 M HN -0.038 nan 8.290 nan 0.000 0.407 95 Y N 1.019 121.441 120.300 0.203 0.000 2.097 95 Y HA -0.201 4.345 4.550 -0.006 0.000 0.282 95 Y C 3.032 179.064 175.900 0.220 0.000 1.152 95 Y CA 1.914 60.213 58.100 0.333 0.000 1.136 95 Y CB -2.188 36.441 38.460 0.282 0.000 0.975 95 Y HN 0.482 nan 8.280 nan 0.000 0.498 96 T N -1.992 112.703 114.554 0.235 0.000 2.867 96 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 96 T C 1.569 176.323 174.700 0.090 0.000 1.057 96 T CA 1.324 63.479 62.100 0.091 0.000 1.136 96 T CB -0.158 68.715 68.868 0.009 0.000 0.874 96 T HN 0.209 nan 8.240 nan 0.000 0.466 97 E N 1.459 121.734 120.200 0.126 0.000 2.072 97 E HA 0.009 4.357 4.350 -0.002 0.000 0.191 97 E C 2.572 179.255 176.600 0.138 0.000 0.985 97 E CA 1.192 57.654 56.400 0.104 0.000 0.801 97 E CB -0.978 28.782 29.700 0.100 0.000 0.750 97 E HN 0.670 nan 8.360 nan 0.000 0.452 98 G N 1.437 110.385 108.800 0.246 0.000 2.491 98 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 98 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 98 G C 1.719 176.725 174.900 0.177 0.000 1.180 98 G CA 1.330 46.634 45.100 0.339 0.000 0.774 98 G HN 0.170 nan 8.290 nan 0.000 0.562 99 M N 0.845 120.573 119.600 0.214 0.000 2.108 99 M HA -0.061 4.418 4.480 -0.002 0.000 0.261 99 M C 3.017 179.263 176.300 -0.091 0.000 1.066 99 M CA 1.562 56.855 55.300 -0.012 0.000 1.107 99 M CB -0.289 32.236 32.600 -0.125 0.000 1.356 99 M HN 0.315 nan 8.290 nan 0.000 0.406 100 A N 0.088 122.882 122.820 -0.043 0.000 1.969 100 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 100 A C 1.683 179.226 177.584 -0.068 0.000 1.169 100 A CA 1.810 53.817 52.037 -0.050 0.000 0.635 100 A CB -0.600 18.386 19.000 -0.024 0.000 0.810 100 A HN 0.376 nan 8.150 nan 0.000 0.445 101 D N -0.422 119.935 120.400 -0.072 0.000 2.117 101 D HA -0.122 4.516 4.640 -0.002 0.000 0.197 101 D C 1.828 178.024 176.300 -0.172 0.000 0.987 101 D CA 1.162 55.118 54.000 -0.073 0.000 0.829 101 D CB -0.353 40.464 40.800 0.028 0.000 0.961 101 D HN 0.343 nan 8.370 nan 0.000 0.460 102 L N 1.213 122.192 121.223 -0.405 0.000 2.027 102 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 102 L C 1.786 178.555 176.870 -0.169 0.000 1.074 102 L CA 1.663 56.267 54.840 -0.394 0.000 0.745 102 L CB -1.030 40.636 42.059 -0.655 0.000 0.898 102 L HN -0.061 nan 8.230 nan 0.000 0.433 103 N N -0.525 118.101 118.700 -0.123 0.000 2.091 103 N HA -0.309 4.429 4.740 -0.002 0.000 0.193 103 N C 1.884 177.360 175.510 -0.057 0.000 1.021 103 N CA 1.698 54.719 53.050 -0.048 0.000 0.862 103 N CB -0.133 38.341 38.487 -0.023 0.000 1.018 103 N HN 0.491 nan 8.380 nan 0.000 0.429 104 E N -0.223 119.940 120.200 -0.063 0.000 2.106 104 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 104 E C 1.949 178.521 176.600 -0.046 0.000 0.984 104 E CA 1.228 57.597 56.400 -0.052 0.000 0.806 104 E CB -0.120 29.553 29.700 -0.044 0.000 0.750 104 E HN 0.478 nan 8.360 nan 0.000 0.458 105 M N -0.314 119.259 119.600 -0.045 0.000 2.086 105 M HA -0.134 4.345 4.480 -0.002 0.000 0.261 105 M C 2.140 178.421 176.300 -0.031 0.000 1.067 105 M CA 1.462 56.744 55.300 -0.030 0.000 1.116 105 M CB -0.313 32.274 32.600 -0.022 0.000 1.348 105 M HN 0.168 nan 8.290 nan 0.000 0.407 106 I N -0.191 120.354 120.570 -0.042 0.000 2.252 106 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 106 I C 2.411 178.493 176.117 -0.057 0.000 1.102 106 I CA 0.687 61.961 61.300 -0.043 0.000 1.385 106 I CB -0.505 37.470 38.000 -0.041 0.000 1.064 106 I HN 0.240 nan 8.210 nan 0.000 0.414 107 L N 1.125 122.306 121.223 -0.070 0.000 2.013 107 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 107 L C 1.985 178.831 176.870 -0.041 0.000 1.073 107 L CA 2.029 56.828 54.840 -0.068 0.000 0.753 107 L CB -0.445 41.576 42.059 -0.063 0.000 0.890 107 L HN 0.176 nan 8.230 nan 0.000 0.432 108 L N -0.920 120.280 121.223 -0.039 0.000 2.611 108 L HA 0.014 4.353 4.340 -0.002 0.000 0.229 108 L C 1.933 178.797 176.870 -0.011 0.000 1.137 108 L CA -0.417 54.404 54.840 -0.032 0.000 0.901 108 L CB -0.216 41.817 42.059 -0.043 0.000 1.098 108 L HN 0.286 nan 8.230 nan 0.000 0.456 109 L N 1.917 123.135 121.223 -0.009 0.000 2.042 109 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 109 L C -0.240 176.639 176.870 0.016 0.000 1.076 109 L CA 2.149 56.990 54.840 0.002 0.000 0.749 109 L CB -1.249 40.809 42.059 -0.002 0.000 0.893 109 L HN 0.149 nan 8.230 nan 0.000 0.432 110 P HA -0.173 nan 4.420 nan 0.000 0.225 110 P C 1.955 179.289 177.300 0.057 0.000 1.148 110 P CA 1.303 64.429 63.100 0.042 0.000 0.779 110 P CB -0.015 31.720 31.700 0.057 0.000 0.780 111 L N -1.144 120.112 121.223 0.055 0.000 2.240 111 L HA 0.007 4.346 4.340 -0.002 0.000 0.211 111 L C 1.289 178.187 176.870 0.047 0.000 1.106 111 L CA 0.249 55.131 54.840 0.070 0.000 0.793 111 L CB -0.622 41.472 42.059 0.058 0.000 0.927 111 L HN -0.069 nan 8.230 nan 0.000 0.446 112 C N 1.443 120.762 119.300 0.030 0.000 2.634 112 C HA 0.093 4.552 4.460 -0.002 0.000 0.418 112 C C 1.124 176.128 174.990 0.023 0.000 1.373 112 C CA -0.623 58.409 59.018 0.023 0.000 1.756 112 C CB -0.599 27.150 27.740 0.015 0.000 2.589 112 C HN 0.310 nan 8.230 nan 0.000 0.602 113 R N 4.199 124.711 120.500 0.021 0.000 2.539 113 R HA 0.165 4.504 4.340 -0.002 0.000 0.275 113 R C -1.622 174.687 176.300 0.014 0.000 1.077 113 R CA -0.991 55.120 56.100 0.018 0.000 1.097 113 R CB 0.091 30.401 30.300 0.016 0.000 1.018 113 R HN 0.455 nan 8.270 nan 0.000 0.483 114 P HA -0.221 nan 4.420 nan 0.000 0.219 114 P C 0.070 177.375 177.300 0.009 0.000 1.144 114 P CA 1.365 64.471 63.100 0.011 0.000 0.806 114 P CB 0.259 31.965 31.700 0.010 0.000 0.771 115 E N -0.372 119.834 120.200 0.009 0.000 2.208 115 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 115 E C 1.626 178.231 176.600 0.008 0.000 0.988 115 E CA 1.000 57.405 56.400 0.008 0.000 0.828 115 E CB -0.643 29.061 29.700 0.007 0.000 0.763 115 E HN 0.580 nan 8.360 nan 0.000 0.478 116 E N 0.148 120.353 120.200 0.009 0.000 2.526 116 E HA 0.145 4.494 4.350 -0.002 0.000 0.208 116 E C 1.585 178.191 176.600 0.009 0.000 0.997 116 E CA -0.150 56.255 56.400 0.009 0.000 0.961 116 E CB 0.171 29.876 29.700 0.009 0.000 1.030 116 E HN 0.002 nan 8.360 nan 0.000 0.483 117 K N 1.168 121.575 120.400 0.010 0.000 2.007 117 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 117 K C 1.148 177.754 176.600 0.009 0.000 1.047 117 K CA 1.777 58.071 56.287 0.011 0.000 0.937 117 K CB 0.146 32.653 32.500 0.012 0.000 0.718 117 K HN -0.015 nan 8.250 nan 0.000 0.438 118 D N 0.313 120.718 120.400 0.009 0.000 2.178 118 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 118 D C 1.602 177.907 176.300 0.007 0.000 0.980 118 D CA 1.147 55.152 54.000 0.008 0.000 0.842 118 D CB -0.114 40.691 40.800 0.008 0.000 0.948 118 D HN 0.309 nan 8.370 nan 0.000 0.472 119 A N 0.395 123.219 122.820 0.007 0.000 1.969 119 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 119 A C 2.095 179.683 177.584 0.006 0.000 1.169 119 A CA 1.085 53.126 52.037 0.006 0.000 0.635 119 A CB -0.139 18.864 19.000 0.006 0.000 0.810 119 A HN -0.058 nan 8.150 nan 0.000 0.445 120 K N 0.109 120.513 120.400 0.007 0.000 2.044 120 K HA 0.083 4.402 4.320 -0.002 0.000 0.204 120 K C 1.826 178.429 176.600 0.005 0.000 1.049 120 K CA 1.070 57.361 56.287 0.006 0.000 0.945 120 K CB -0.564 31.939 32.500 0.006 0.000 0.724 120 K HN 0.543 nan 8.250 nan 0.000 0.440 121 I N 1.151 121.725 120.570 0.006 0.000 2.145 121 I HA -0.343 3.826 4.170 -0.002 0.000 0.244 121 I C 2.349 178.468 176.117 0.003 0.000 1.075 121 I CA 1.495 62.797 61.300 0.005 0.000 1.332 121 I CB -0.398 37.607 38.000 0.008 0.000 1.033 121 I HN 0.095 nan 8.210 nan 0.000 0.410 122 A N 0.562 123.385 122.820 0.005 0.000 1.902 122 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 122 A C 2.259 179.844 177.584 0.002 0.000 1.181 122 A CA 1.662 53.702 52.037 0.004 0.000 0.623 122 A CB -0.794 18.209 19.000 0.004 0.000 0.818 122 A HN 0.406 nan 8.150 nan 0.000 0.443 123 L N -0.037 121.188 121.223 0.004 0.000 2.093 123 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 123 L C 2.199 179.075 176.870 0.011 0.000 1.085 123 L CA 1.565 56.410 54.840 0.008 0.000 0.755 123 L CB -0.380 41.686 42.059 0.011 0.000 0.904 123 L HN 0.448 nan 8.230 nan 0.000 0.435 124 I N -0.492 120.083 120.570 0.007 0.000 2.127 124 I HA -0.351 3.818 4.170 -0.002 0.000 0.241 124 I C 2.441 178.545 176.117 -0.022 0.000 1.075 124 I CA 1.643 62.943 61.300 0.000 0.000 1.334 124 I CB -0.460 37.534 38.000 -0.011 0.000 1.040 124 I HN 0.234 nan 8.210 nan 0.000 0.405 125 K N 0.246 120.631 120.400 -0.025 0.000 2.063 125 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 125 K C 2.161 178.741 176.600 -0.033 0.000 1.048 125 K CA 1.324 57.588 56.287 -0.037 0.000 0.928 125 K CB -0.220 32.271 32.500 -0.014 0.000 0.713 125 K HN 0.303 nan 8.250 nan 0.000 0.442 126 E N 1.425 121.616 120.200 -0.015 0.000 2.072 126 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 126 E C 1.705 178.293 176.600 -0.021 0.000 0.985 126 E CA 1.285 57.679 56.400 -0.010 0.000 0.801 126 E CB 0.241 29.937 29.700 -0.006 0.000 0.750 126 E HN 0.104 nan 8.360 nan 0.000 0.452 127 K N -0.014 120.379 120.400 -0.012 0.000 2.155 127 K HA -0.022 4.297 4.320 -0.002 0.000 0.203 127 K C 2.230 178.833 176.600 0.004 0.000 1.052 127 K CA 1.050 57.330 56.287 -0.011 0.000 0.948 127 K CB -0.478 32.068 32.500 0.076 0.000 0.728 127 K HN 0.140 nan 8.250 nan 0.000 0.448 128 T N 1.829 116.360 114.554 -0.038 0.000 2.635 128 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 128 T C 1.836 176.345 174.700 -0.318 0.000 1.040 128 T CA 1.666 63.595 62.100 -0.285 0.000 1.156 128 T CB -0.040 68.520 68.868 -0.512 0.000 0.863 128 T HN 0.270 nan 8.240 nan 0.000 0.430 129 K N 0.996 121.327 120.400 -0.114 0.000 2.167 129 K HA 0.034 4.353 4.320 -0.002 0.000 0.203 129 K C 2.649 179.343 176.600 0.158 0.000 1.052 129 K CA 1.292 57.655 56.287 0.126 0.000 0.956 129 K CB 0.043 32.637 32.500 0.156 0.000 0.735 129 K HN 0.387 nan 8.250 nan 0.000 0.451 130 S N -0.245 115.469 115.700 0.023 0.000 2.497 130 S HA 0.112 4.580 4.470 -0.002 0.000 0.221 130 S C 1.920 176.465 174.600 -0.091 0.000 1.037 130 S CA -0.025 58.172 58.200 -0.005 0.000 0.920 130 S CB 0.341 63.523 63.200 -0.029 0.000 0.800 130 S HN 0.115 nan 8.310 nan 0.000 0.505 131 R N -1.118 119.259 120.500 -0.204 0.000 2.215 131 R HA 0.416 4.755 4.340 -0.002 0.000 0.190 131 R C 1.404 177.393 176.300 -0.519 0.000 0.968 131 R CA 0.383 56.225 56.100 -0.429 0.000 1.122 131 R CB -0.218 29.665 30.300 -0.695 0.000 1.151 131 R HN 0.353 nan 8.270 nan 0.000 0.582 132 Y N -0.946 119.278 120.300 -0.127 0.000 2.239 132 Y HA 0.127 4.676 4.550 -0.001 0.000 0.293 132 Y C 1.753 177.624 175.900 -0.049 0.000 1.126 132 Y CA 0.675 58.700 58.100 -0.125 0.000 1.128 132 Y CB -0.427 38.066 38.460 0.054 0.000 1.066 132 Y HN -0.070 nan 8.280 nan 0.000 0.516 133 F N 0.409 120.241 119.950 -0.197 0.000 2.126 133 F HA -0.093 4.430 4.527 -0.006 0.000 0.299 133 F C -0.589 174.873 175.800 -0.564 0.000 1.096 133 F CA 0.658 58.288 58.000 -0.617 0.000 1.255 133 F CB -2.311 35.839 39.000 -1.418 0.000 0.997 133 F HN 0.084 nan 8.300 nan 0.000 0.479 134 P HA -0.093 nan 4.420 nan 0.000 0.218 134 P C 1.595 178.851 177.300 -0.073 0.000 1.149 134 P CA 2.011 65.186 63.100 0.125 0.000 0.817 134 P CB -0.181 31.606 31.700 0.146 0.000 0.785 135 A N -0.733 121.932 122.820 -0.259 0.000 1.865 135 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 135 A C 1.875 179.186 177.584 -0.455 0.000 1.191 135 A CA 1.679 53.456 52.037 -0.433 0.000 0.623 135 A CB -1.823 16.764 19.000 -0.689 0.000 0.826 135 A HN 0.082 nan 8.150 nan 0.000 0.444 136 F N -0.283 119.590 119.950 -0.128 0.000 2.259 136 F HA 0.015 4.535 4.527 -0.012 0.000 0.298 136 F C 2.239 177.933 175.800 -0.177 0.000 1.088 136 F CA 1.214 59.089 58.000 -0.209 0.000 1.358 136 F CB -0.783 38.100 39.000 -0.196 0.000 1.040 136 F HN 0.293 nan 8.300 nan 0.000 0.505 137 E N 1.063 121.274 120.200 0.018 0.000 2.085 137 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 137 E C 2.209 178.803 176.600 -0.011 0.000 0.994 137 E CA 1.475 57.902 56.400 0.045 0.000 0.801 137 E CB -0.176 29.653 29.700 0.216 0.000 0.743 137 E HN 0.307 nan 8.360 nan 0.000 0.453 138 K N -0.158 120.217 120.400 -0.043 0.000 2.057 138 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 138 K C 2.143 178.668 176.600 -0.126 0.000 1.049 138 K CA 1.426 57.669 56.287 -0.073 0.000 0.931 138 K CB -0.287 32.166 32.500 -0.077 0.000 0.714 138 K HN 0.197 nan 8.250 nan 0.000 0.440 139 V N 1.034 120.850 119.914 -0.163 0.000 2.427 139 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 139 V C 1.924 177.774 176.094 -0.408 0.000 1.051 139 V CA 1.508 63.678 62.300 -0.217 0.000 1.048 139 V CB -0.261 31.421 31.823 -0.236 0.000 0.666 139 V HN 0.343 nan 8.190 nan 0.000 0.456 140 L N 0.680 121.745 121.223 -0.264 0.000 2.056 140 L HA -0.195 4.143 4.340 -0.002 0.000 0.207 140 L C 2.975 179.695 176.870 -0.250 0.000 1.078 140 L CA 2.232 56.923 54.840 -0.248 0.000 0.749 140 L CB -0.733 41.295 42.059 -0.052 0.000 0.901 140 L HN 0.579 nan 8.230 nan 0.000 0.433 141 Q N -0.215 119.489 119.800 -0.161 0.000 2.297 141 Q HA -0.139 4.199 4.340 -0.002 0.000 0.204 141 Q C 2.164 178.093 176.000 -0.119 0.000 0.962 141 Q CA 1.498 57.241 55.803 -0.100 0.000 0.879 141 Q CB -0.375 28.332 28.738 -0.051 0.000 0.947 141 Q HN 0.502 nan 8.270 nan 0.000 0.462 142 S N 1.739 117.320 115.700 -0.199 0.000 2.382 142 S HA -0.213 4.256 4.470 -0.002 0.000 0.228 142 S C 1.510 176.073 174.600 -0.062 0.000 1.027 142 S CA 1.350 59.470 58.200 -0.133 0.000 0.991 142 S CB -0.460 62.668 63.200 -0.120 0.000 0.823 142 S HN 0.859 nan 8.310 nan 0.000 0.469 143 H N -1.741 117.353 119.070 0.040 0.000 3.046 143 H HA 0.531 5.085 4.556 -0.004 0.000 0.262 143 H C 1.432 176.779 175.328 0.032 0.000 1.044 143 H CA -0.304 55.769 56.048 0.042 0.000 1.209 143 H CB -0.615 29.184 29.762 0.061 0.000 1.507 143 H HN 0.479 nan 8.280 nan 0.000 0.507 144 G N 0.709 109.659 108.800 0.249 0.000 2.203 144 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.263 144 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.263 144 G C -0.156 174.866 174.900 0.204 0.000 1.012 144 G CA 0.592 45.799 45.100 0.178 0.000 0.749 144 G HN 0.621 nan 8.290 nan 0.000 0.512 145 Q N -1.072 118.948 119.800 0.368 0.000 2.241 145 Q HA 0.482 4.821 4.340 -0.002 0.000 0.262 145 Q C 0.327 176.349 176.000 0.037 0.000 1.014 145 Q CA -0.873 54.976 55.803 0.076 0.000 0.885 145 Q CB 0.979 29.603 28.738 -0.190 0.000 1.311 145 Q HN 0.069 nan 8.270 nan 0.000 0.461 146 D N -0.401 119.919 120.400 -0.133 0.000 2.347 146 D HA -0.004 4.634 4.640 -0.002 0.000 0.215 146 D C -0.589 175.378 176.300 -0.555 0.000 0.976 146 D CA 1.139 54.916 54.000 -0.373 0.000 0.884 146 D CB 0.233 40.689 40.800 -0.574 0.000 0.915 146 D HN 0.277 nan 8.370 nan 0.000 0.526 147 Y N -0.753 119.562 120.300 0.025 0.000 2.524 147 Y HA 0.329 4.877 4.550 -0.004 0.000 0.344 147 Y C 1.225 177.184 175.900 0.098 0.000 1.012 147 Y CA -0.903 57.219 58.100 0.036 0.000 1.068 147 Y CB 1.271 39.731 38.460 0.001 0.000 1.249 147 Y HN -0.349 nan 8.280 nan 0.000 0.468 148 L N 0.743 122.155 121.223 0.316 0.000 2.017 148 L HA -0.045 4.293 4.340 -0.002 0.000 0.208 148 L C -0.172 176.974 176.870 0.462 0.000 1.073 148 L CA 1.108 56.180 54.840 0.386 0.000 0.745 148 L CB -0.157 42.109 42.059 0.345 0.000 0.894 148 L HN 0.318 nan 8.230 nan 0.000 0.432 149 V N -0.798 119.292 119.914 0.293 0.000 2.577 149 V HA 0.516 4.635 4.120 -0.002 0.000 0.303 149 V C 0.626 176.764 176.094 0.074 0.000 1.042 149 V CA -0.317 62.098 62.300 0.192 0.000 0.872 149 V CB 1.171 33.071 31.823 0.129 0.000 0.998 149 V HN 0.407 nan 8.190 nan 0.000 0.423 150 G N 4.464 113.281 108.800 0.028 0.000 2.225 150 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.267 150 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.267 150 G C 0.578 175.461 174.900 -0.028 0.000 1.024 150 G CA 0.728 45.822 45.100 -0.009 0.000 0.784 150 G HN 1.349 nan 8.290 nan 0.000 0.507 151 N N -1.315 117.371 118.700 -0.024 0.000 2.710 151 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 151 N C 0.026 175.539 175.510 0.007 0.000 1.059 151 N CA 2.293 55.379 53.050 0.060 0.000 0.720 151 N CB -0.747 37.750 38.487 0.017 0.000 0.983 151 N HN 1.178 nan 8.380 nan 0.000 0.544 152 K N -0.164 120.112 120.400 -0.206 0.000 2.542 152 K HA 0.366 4.685 4.320 -0.002 0.000 0.259 152 K C -0.922 175.258 176.600 -0.699 0.000 0.932 152 K CA -0.867 55.104 56.287 -0.527 0.000 0.820 152 K CB 0.901 33.263 32.500 -0.231 0.000 1.345 152 K HN 0.051 nan 8.250 nan 0.000 0.432 153 L N 3.311 123.948 121.223 -0.978 0.000 2.578 153 L HA 0.136 4.475 4.340 -0.002 0.000 0.279 153 L C -0.562 176.211 176.870 -0.162 0.000 1.227 153 L CA 1.266 55.828 54.840 -0.464 0.000 0.900 153 L CB 0.377 42.267 42.059 -0.281 0.000 1.144 153 L HN 0.741 nan 8.230 nan 0.000 0.496 154 S N 4.442 120.120 115.700 -0.038 0.000 2.697 154 S HA 0.487 4.956 4.470 -0.002 0.000 0.289 154 S C 0.807 175.407 174.600 -0.000 0.000 1.149 154 S CA -0.849 57.349 58.200 -0.004 0.000 0.850 154 S CB 1.330 64.549 63.200 0.032 0.000 1.151 154 S HN 0.703 nan 8.310 nan 0.000 0.491 155 R N 0.002 120.481 120.500 -0.034 0.000 2.211 155 R HA -0.126 4.213 4.340 -0.002 0.000 0.240 155 R C 2.048 178.316 176.300 -0.054 0.000 1.144 155 R CA 1.598 57.656 56.100 -0.070 0.000 0.992 155 R CB -1.112 29.093 30.300 -0.158 0.000 0.869 155 R HN 0.811 nan 8.270 nan 0.000 0.462 156 A N 1.174 123.989 122.820 -0.008 0.000 1.873 156 A HA -0.159 4.160 4.320 -0.002 0.000 0.215 156 A C 1.656 179.225 177.584 -0.026 0.000 1.186 156 A CA 1.619 53.664 52.037 0.015 0.000 0.616 156 A CB -0.353 18.736 19.000 0.148 0.000 0.823 156 A HN 0.336 nan 8.150 nan 0.000 0.442 157 D N 0.274 120.693 120.400 0.031 0.000 2.104 157 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 157 D C 1.910 178.201 176.300 -0.015 0.000 0.994 157 D CA 1.265 55.285 54.000 0.033 0.000 0.830 157 D CB -0.298 40.591 40.800 0.148 0.000 0.959 157 D HN 0.332 nan 8.370 nan 0.000 0.452 158 I N 0.850 121.418 120.570 -0.004 0.000 2.202 158 I HA -0.182 3.986 4.170 -0.002 0.000 0.242 158 I C 2.633 178.658 176.117 -0.153 0.000 1.091 158 I CA 0.805 62.106 61.300 0.002 0.000 1.368 158 I CB -1.312 36.713 38.000 0.041 0.000 1.058 158 I HN -0.055 nan 8.210 nan 0.000 0.410 159 S N 0.899 116.492 115.700 -0.178 0.000 2.368 159 S HA -0.176 4.293 4.470 -0.002 0.000 0.225 159 S C 2.031 176.433 174.600 -0.331 0.000 1.030 159 S CA 1.182 59.223 58.200 -0.265 0.000 0.999 159 S CB -0.328 62.758 63.200 -0.190 0.000 0.844 159 S HN 0.310 nan 8.310 nan 0.000 0.459 160 L N 1.627 122.670 121.223 -0.299 0.000 2.056 160 L HA 0.064 4.403 4.340 -0.002 0.000 0.207 160 L C 2.345 179.027 176.870 -0.314 0.000 1.078 160 L CA 1.637 56.261 54.840 -0.360 0.000 0.749 160 L CB -0.928 40.879 42.059 -0.420 0.000 0.901 160 L HN 0.230 nan 8.230 nan 0.000 0.433 161 V N -0.181 119.581 119.914 -0.252 0.000 2.427 161 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 161 V C 2.570 178.480 176.094 -0.307 0.000 1.051 161 V CA 1.825 64.022 62.300 -0.171 0.000 1.048 161 V CB -0.642 31.202 31.823 0.035 0.000 0.666 161 V HN 0.600 nan 8.190 nan 0.000 0.456 162 E N 0.023 119.730 120.200 -0.822 0.000 2.070 162 E HA -0.297 4.052 4.350 -0.002 0.000 0.197 162 E C 2.206 178.255 176.600 -0.918 0.000 1.004 162 E CA 1.863 57.418 56.400 -1.408 0.000 0.805 162 E CB -0.171 28.472 29.700 -1.762 0.000 0.744 162 E HN 0.440 nan 8.360 nan 0.000 0.451 163 L N 1.048 121.951 121.223 -0.534 0.000 2.046 163 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 163 L C 2.264 179.077 176.870 -0.095 0.000 1.077 163 L CA 1.490 56.191 54.840 -0.232 0.000 0.747 163 L CB -0.481 41.500 42.059 -0.130 0.000 0.896 163 L HN 0.250 nan 8.230 nan 0.000 0.432 164 L N -1.748 119.397 121.223 -0.131 0.000 2.043 164 L HA -0.314 4.025 4.340 -0.002 0.000 0.212 164 L C 2.531 179.353 176.870 -0.079 0.000 1.075 164 L CA 1.738 56.526 54.840 -0.086 0.000 0.752 164 L CB -0.936 40.982 42.059 -0.236 0.000 0.891 164 L HN 0.284 nan 8.230 nan 0.000 0.432 165 Y N -1.401 118.818 120.300 -0.135 0.000 2.224 165 Y HA -0.262 4.285 4.550 -0.005 0.000 0.289 165 Y C 2.492 178.430 175.900 0.064 0.000 1.146 165 Y CA 1.493 59.561 58.100 -0.053 0.000 1.182 165 Y CB -0.428 37.986 38.460 -0.077 0.000 0.983 165 Y HN 0.080 nan 8.280 nan 0.000 0.524 166 Y N -1.732 118.671 120.300 0.171 0.000 2.263 166 Y HA -0.138 4.407 4.550 -0.008 0.000 0.292 166 Y C 2.465 178.412 175.900 0.079 0.000 1.130 166 Y CA 0.264 58.427 58.100 0.105 0.000 1.179 166 Y CB -1.177 37.309 38.460 0.043 0.000 0.998 166 Y HN -0.108 nan 8.280 nan 0.000 0.532 167 V N 0.069 120.123 119.914 0.235 0.000 2.515 167 V HA -0.239 3.880 4.120 -0.002 0.000 0.250 167 V C 2.308 178.487 176.094 0.141 0.000 1.058 167 V CA 1.966 64.357 62.300 0.153 0.000 1.064 167 V CB -0.421 31.510 31.823 0.181 0.000 0.675 167 V HN 0.373 nan 8.190 nan 0.000 0.461 168 E N 0.191 120.481 120.200 0.149 0.000 2.106 168 E HA -0.242 4.106 4.350 -0.002 0.000 0.192 168 E C 2.140 178.817 176.600 0.128 0.000 0.984 168 E CA 1.308 57.779 56.400 0.119 0.000 0.806 168 E CB -0.013 29.731 29.700 0.073 0.000 0.750 168 E HN 0.703 nan 8.360 nan 0.000 0.458 169 E N 0.240 120.541 120.200 0.169 0.000 2.110 169 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 169 E C 2.140 178.802 176.600 0.104 0.000 0.988 169 E CA 0.965 57.456 56.400 0.151 0.000 0.804 169 E CB -0.044 29.772 29.700 0.193 0.000 0.745 169 E HN 0.221 nan 8.360 nan 0.000 0.458 170 L N 0.529 121.810 121.223 0.096 0.000 2.072 170 L HA -0.022 4.317 4.340 -0.002 0.000 0.205 170 L C 0.005 176.907 176.870 0.054 0.000 1.079 170 L CA 1.300 56.176 54.840 0.061 0.000 0.752 170 L CB 0.626 42.712 42.059 0.045 0.000 0.906 170 L HN -0.074 nan 8.230 nan 0.000 0.436 171 D N -2.230 118.208 120.400 0.063 0.000 2.400 171 D HA 0.099 4.738 4.640 -0.002 0.000 0.197 171 D C 0.349 176.695 176.300 0.077 0.000 1.295 171 D CA 0.580 54.615 54.000 0.058 0.000 0.878 171 D CB 0.946 41.771 40.800 0.042 0.000 1.659 171 D HN 0.114 nan 8.370 nan 0.000 0.546 172 S N 1.051 116.797 115.700 0.075 0.000 2.607 172 S HA -0.065 4.403 4.470 -0.002 0.000 0.224 172 S C 1.640 176.293 174.600 0.089 0.000 0.969 172 S CA 0.831 59.080 58.200 0.081 0.000 0.927 172 S CB -0.048 63.191 63.200 0.065 0.000 0.772 172 S HN 0.354 nan 8.310 nan 0.000 0.533 173 S N 1.423 117.174 115.700 0.086 0.000 2.501 173 S HA 0.207 4.675 4.470 -0.002 0.000 0.220 173 S C 1.663 176.347 174.600 0.140 0.000 0.997 173 S CA -0.117 58.138 58.200 0.091 0.000 0.919 173 S CB -0.683 62.556 63.200 0.065 0.000 0.778 173 S HN 0.522 nan 8.310 nan 0.000 0.523 174 L N 0.730 122.049 121.223 0.160 0.000 2.131 174 L HA 0.104 4.443 4.340 -0.002 0.000 0.210 174 L C 2.453 179.612 176.870 0.481 0.000 1.092 174 L CA 1.238 56.206 54.840 0.213 0.000 0.759 174 L CB -0.427 41.667 42.059 0.059 0.000 0.903 174 L HN 0.376 nan 8.230 nan 0.000 0.435 175 I N -0.346 120.515 120.570 0.484 0.000 3.428 175 I HA -0.174 3.995 4.170 -0.002 0.000 0.286 175 I C 2.455 178.803 176.117 0.385 0.000 1.287 175 I CA 0.564 62.177 61.300 0.522 0.000 1.396 175 I CB 0.124 38.264 38.000 0.234 0.000 1.062 175 I HN 0.314 nan 8.210 nan 0.000 0.471 176 S N 0.650 116.499 115.700 0.248 0.000 2.399 176 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 176 S C 1.448 176.053 174.600 0.009 0.000 1.022 176 S CA 1.148 59.410 58.200 0.103 0.000 0.983 176 S CB -0.451 62.789 63.200 0.066 0.000 0.803 176 S HN 0.458 nan 8.310 nan 0.000 0.480 177 N N 0.856 119.495 118.700 -0.102 0.000 2.362 177 N HA 0.263 5.001 4.740 -0.002 0.000 0.204 177 N C -1.234 173.885 175.510 -0.651 0.000 1.166 177 N CA 0.128 52.935 53.050 -0.405 0.000 0.831 177 N CB -0.166 37.977 38.487 -0.572 0.000 1.008 177 N HN 0.457 nan 8.380 nan 0.000 0.472 178 F N 0.401 120.362 119.950 0.018 0.000 2.564 178 F HA 0.347 4.876 4.527 0.003 0.000 0.361 178 F C -1.538 174.226 175.800 -0.060 0.000 1.161 178 F CA -1.982 56.005 58.000 -0.023 0.000 1.198 178 F CB 1.868 40.841 39.000 -0.045 0.000 1.424 178 F HN -0.123 nan 8.300 nan 0.000 0.517 179 P HA -0.131 nan 4.420 nan 0.000 0.217 179 P C 1.617 178.920 177.300 0.005 0.000 1.151 179 P CA 1.358 64.466 63.100 0.013 0.000 0.828 179 P CB 0.649 32.343 31.700 -0.010 0.000 0.788 180 L N -1.259 119.972 121.223 0.014 0.000 2.156 180 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 180 L C 2.782 179.628 176.870 -0.041 0.000 1.095 180 L CA 0.888 55.722 54.840 -0.010 0.000 0.770 180 L CB -0.751 41.306 42.059 -0.002 0.000 0.914 180 L HN -0.099 nan 8.230 nan 0.000 0.439 181 L N -0.385 120.805 121.223 -0.054 0.000 2.109 181 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 181 L C 2.556 179.337 176.870 -0.149 0.000 1.086 181 L CA 1.197 55.941 54.840 -0.159 0.000 0.760 181 L CB -0.319 41.542 42.059 -0.330 0.000 0.910 181 L HN 0.188 nan 8.230 nan 0.000 0.437 182 K N 0.202 120.550 120.400 -0.087 0.000 2.026 182 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 182 K C 2.239 178.798 176.600 -0.069 0.000 1.048 182 K CA 1.467 57.709 56.287 -0.074 0.000 0.929 182 K CB -0.308 32.174 32.500 -0.030 0.000 0.713 182 K HN 0.266 nan 8.250 nan 0.000 0.439 183 A N 1.299 124.086 122.820 -0.054 0.000 1.902 183 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 183 A C 2.136 179.682 177.584 -0.063 0.000 1.181 183 A CA 1.299 53.306 52.037 -0.050 0.000 0.623 183 A CB -0.606 18.369 19.000 -0.042 0.000 0.818 183 A HN 0.261 nan 8.150 nan 0.000 0.443 184 L N 0.122 121.298 121.223 -0.078 0.000 2.012 184 L HA -0.175 4.163 4.340 -0.002 0.000 0.210 184 L C 2.342 179.174 176.870 -0.062 0.000 1.073 184 L CA 2.791 57.581 54.840 -0.084 0.000 0.748 184 L CB -0.577 41.426 42.059 -0.093 0.000 0.891 184 L HN 0.477 nan 8.230 nan 0.000 0.431 185 K N -1.318 119.029 120.400 -0.087 0.000 2.044 185 K HA -0.219 4.100 4.320 -0.002 0.000 0.210 185 K C 1.872 178.463 176.600 -0.015 0.000 1.049 185 K CA 2.283 58.521 56.287 -0.081 0.000 0.927 185 K CB -0.345 32.043 32.500 -0.187 0.000 0.713 185 K HN 0.469 nan 8.250 nan 0.000 0.443 186 T N 0.769 115.307 114.554 -0.027 0.000 2.674 186 T HA -0.106 4.242 4.350 -0.002 0.000 0.265 186 T C 1.888 176.603 174.700 0.025 0.000 1.039 186 T CA 1.383 63.487 62.100 0.006 0.000 1.150 186 T CB -0.201 68.662 68.868 -0.008 0.000 0.864 186 T HN 0.325 nan 8.240 nan 0.000 0.427 187 R N 0.369 120.869 120.500 0.000 0.000 2.083 187 R HA -0.041 4.298 4.340 -0.002 0.000 0.237 187 R C 2.435 178.760 176.300 0.042 0.000 1.137 187 R CA 1.233 57.333 56.100 0.000 0.000 0.951 187 R CB -0.440 29.826 30.300 -0.056 0.000 0.851 187 R HN 0.326 nan 8.270 nan 0.000 0.434 188 I N 0.606 121.212 120.570 0.061 0.000 2.252 188 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 188 I C 2.008 178.216 176.117 0.151 0.000 1.102 188 I CA 1.307 62.678 61.300 0.119 0.000 1.385 188 I CB -1.010 37.071 38.000 0.135 0.000 1.064 188 I HN 0.062 nan 8.210 nan 0.000 0.414 189 S N 1.150 116.954 115.700 0.174 0.000 2.469 189 S HA -0.094 4.374 4.470 -0.002 0.000 0.238 189 S C 1.470 176.144 174.600 0.122 0.000 0.998 189 S CA 0.829 59.152 58.200 0.205 0.000 0.957 189 S CB -0.257 63.104 63.200 0.269 0.000 0.764 189 S HN 0.470 nan 8.310 nan 0.000 0.514 190 N N 0.709 119.463 118.700 0.090 0.000 2.205 190 N HA 0.224 4.963 4.740 -0.002 0.000 0.201 190 N C -0.345 175.199 175.510 0.055 0.000 1.128 190 N CA 0.015 53.102 53.050 0.062 0.000 0.867 190 N CB 0.268 38.784 38.487 0.047 0.000 0.996 190 N HN 0.361 nan 8.380 nan 0.000 0.503 191 L N 2.129 123.394 121.223 0.069 0.000 2.455 191 L HA 0.077 4.416 4.340 -0.002 0.000 0.272 191 L C -1.012 175.882 176.870 0.040 0.000 1.174 191 L CA -1.163 53.715 54.840 0.062 0.000 0.869 191 L CB 0.389 42.496 42.059 0.081 0.000 1.130 191 L HN -0.171 nan 8.230 nan 0.000 0.474 192 P HA -0.250 nan 4.420 nan 0.000 0.216 192 P C 1.620 178.922 177.300 0.004 0.000 1.167 192 P CA 2.048 65.155 63.100 0.012 0.000 0.914 192 P CB -0.078 31.627 31.700 0.008 0.000 0.793 193 T N -3.293 111.259 114.554 -0.003 0.000 2.788 193 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 193 T C 1.796 176.487 174.700 -0.016 0.000 1.044 193 T CA 1.493 63.580 62.100 -0.021 0.000 1.139 193 T CB -1.452 67.391 68.868 -0.043 0.000 0.867 193 T HN -0.096 nan 8.240 nan 0.000 0.454 194 V N 1.493 121.408 119.914 0.000 0.000 2.407 194 V HA 0.005 4.124 4.120 -0.002 0.000 0.245 194 V C 2.788 178.886 176.094 0.007 0.000 1.041 194 V CA 1.573 63.874 62.300 0.002 0.000 1.040 194 V CB -0.623 31.240 31.823 0.066 0.000 0.671 194 V HN 0.482 nan 8.190 nan 0.000 0.455 195 K N 0.685 121.096 120.400 0.018 0.000 2.103 195 K HA -0.271 4.048 4.320 -0.002 0.000 0.207 195 K C 2.262 178.849 176.600 -0.021 0.000 1.048 195 K CA 1.924 58.214 56.287 0.006 0.000 0.930 195 K CB -0.141 32.369 32.500 0.016 0.000 0.716 195 K HN 0.403 nan 8.250 nan 0.000 0.444 196 K N -0.269 120.123 120.400 -0.013 0.000 2.097 196 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 196 K C 1.975 178.556 176.600 -0.033 0.000 1.049 196 K CA 1.318 57.590 56.287 -0.025 0.000 0.933 196 K CB -0.236 32.253 32.500 -0.019 0.000 0.717 196 K HN 0.105 nan 8.250 nan 0.000 0.442 197 F N 1.486 121.313 119.950 -0.204 0.000 2.171 197 F HA -0.076 4.450 4.527 -0.001 0.000 0.300 197 F C 1.566 177.164 175.800 -0.336 0.000 1.090 197 F CA 1.213 59.034 58.000 -0.298 0.000 1.293 197 F CB 0.029 38.767 39.000 -0.436 0.000 1.013 197 F HN -0.026 nan 8.300 nan 0.000 0.486 198 L N -0.496 120.565 121.223 -0.270 0.000 2.395 198 L HA -0.040 4.299 4.340 -0.002 0.000 0.218 198 L C 0.731 177.463 176.870 -0.231 0.000 1.130 198 L CA -0.032 54.617 54.840 -0.319 0.000 0.826 198 L CB -0.581 41.361 42.059 -0.195 0.000 0.941 198 L HN 0.011 nan 8.230 nan 0.000 0.451 199 Q N 0.805 120.497 119.800 -0.180 0.000 2.349 199 Q HA 0.085 4.423 4.340 -0.002 0.000 0.287 199 Q C -2.141 173.764 176.000 -0.158 0.000 1.044 199 Q CA -1.244 54.480 55.803 -0.132 0.000 0.918 199 Q CB 0.312 28.988 28.738 -0.102 0.000 1.242 199 Q HN -0.094 nan 8.270 nan 0.000 0.405 200 P HA 0.015 nan 4.420 nan 0.000 0.265 200 P C 0.145 177.379 177.300 -0.109 0.000 1.187 200 P CA 1.320 64.358 63.100 -0.103 0.000 0.766 200 P CB 0.475 32.136 31.700 -0.065 0.000 0.820 201 G N 1.307 110.040 108.800 -0.111 0.000 2.162 201 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 201 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 201 G C 0.426 175.252 174.900 -0.123 0.000 0.976 201 G CA 0.371 45.413 45.100 -0.097 0.000 0.655 201 G HN 0.838 nan 8.290 nan 0.000 0.533 202 S N -0.193 115.392 115.700 -0.192 0.000 2.624 202 S HA 0.600 5.069 4.470 -0.002 0.000 0.263 202 S C -0.723 173.736 174.600 -0.235 0.000 1.287 202 S CA -0.407 57.645 58.200 -0.247 0.000 0.990 202 S CB 1.553 64.508 63.200 -0.409 0.000 0.950 202 S HN -0.021 nan 8.310 nan 0.000 0.561 203 P HA 0.023 nan 4.420 nan 0.000 0.231 203 P C 0.278 177.547 177.300 -0.053 0.000 1.158 203 P CA 0.448 63.570 63.100 0.036 0.000 0.763 203 P CB -0.035 31.848 31.700 0.305 0.000 0.805 204 R N 0.893 121.061 120.500 -0.554 0.000 2.522 204 R HA 0.080 4.418 4.340 -0.002 0.000 0.284 204 R C 0.030 176.223 176.300 -0.179 0.000 1.032 204 R CA 0.238 55.990 56.100 -0.580 0.000 1.049 204 R CB 0.164 29.828 30.300 -1.059 0.000 0.956 204 R HN -0.163 nan 8.270 nan 0.000 0.422 205 K N 5.266 125.665 120.400 -0.001 0.000 2.098 205 K HA 0.388 4.706 4.320 -0.002 0.000 0.258 205 K C -2.257 174.370 176.600 0.045 0.000 0.973 205 K CA -1.869 54.432 56.287 0.024 0.000 0.898 205 K CB 1.149 33.682 32.500 0.055 0.000 1.057 205 K HN 0.398 nan 8.250 nan 0.000 0.447 206 P HA 0.213 nan 4.420 nan 0.000 0.274 206 P C -2.562 174.775 177.300 0.063 0.000 1.237 206 P CA -1.406 61.718 63.100 0.041 0.000 0.793 206 P CB -0.064 31.648 31.700 0.020 0.000 0.977 207 P HA 0.083 nan 4.420 nan 0.000 0.270 207 P C -0.342 176.990 177.300 0.053 0.000 1.223 207 P CA 0.067 63.196 63.100 0.048 0.000 0.785 207 P CB 0.085 31.818 31.700 0.055 0.000 0.923 208 A N 1.960 124.811 122.820 0.052 0.000 2.440 208 A HA 0.384 4.703 4.320 -0.002 0.000 0.251 208 A C 0.395 178.016 177.584 0.061 0.000 1.089 208 A CA 0.030 52.116 52.037 0.083 0.000 0.779 208 A CB -0.395 18.666 19.000 0.101 0.000 1.022 208 A HN 0.641 nan 8.150 nan 0.000 0.492 209 D N 1.169 121.606 120.400 0.063 0.000 2.726 209 D HA 0.605 5.243 4.640 -0.002 0.000 0.241 209 D C 1.037 177.363 176.300 0.043 0.000 1.150 209 D CA 0.167 54.194 54.000 0.046 0.000 1.089 209 D CB 0.277 41.099 40.800 0.037 0.000 1.260 209 D HN 0.386 nan 8.370 nan 0.000 0.637 210 A N -0.349 122.489 122.820 0.030 0.000 1.840 210 A HA -0.122 4.197 4.320 -0.002 0.000 0.214 210 A C 1.983 179.577 177.584 0.016 0.000 1.198 210 A CA 1.880 53.930 52.037 0.021 0.000 0.608 210 A CB -0.895 18.113 19.000 0.014 0.000 0.839 210 A HN 0.538 nan 8.150 nan 0.000 0.443 211 K N -0.172 120.237 120.400 0.014 0.000 2.063 211 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 211 K C 2.108 178.714 176.600 0.010 0.000 1.048 211 K CA 1.394 57.685 56.287 0.006 0.000 0.928 211 K CB -0.317 32.187 32.500 0.006 0.000 0.713 211 K HN 0.372 nan 8.250 nan 0.000 0.442 212 A N 1.155 123.998 122.820 0.038 0.000 1.969 212 A HA -0.125 4.193 4.320 -0.002 0.000 0.218 212 A C 1.999 179.611 177.584 0.046 0.000 1.169 212 A CA 1.045 53.123 52.037 0.067 0.000 0.635 212 A CB -0.397 18.680 19.000 0.130 0.000 0.810 212 A HN 0.378 nan 8.150 nan 0.000 0.445 213 L N -0.055 121.198 121.223 0.049 0.000 2.156 213 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 213 L C 2.163 179.010 176.870 -0.038 0.000 1.095 213 L CA 2.336 57.208 54.840 0.052 0.000 0.770 213 L CB -0.439 41.668 42.059 0.080 0.000 0.914 213 L HN 0.577 nan 8.230 nan 0.000 0.439 214 E N -0.349 119.821 120.200 -0.050 0.000 2.051 214 E HA -0.262 4.086 4.350 -0.002 0.000 0.192 214 E C 1.936 178.462 176.600 -0.123 0.000 0.991 214 E CA 1.642 57.988 56.400 -0.090 0.000 0.799 214 E CB -0.044 29.621 29.700 -0.059 0.000 0.748 214 E HN 0.660 nan 8.360 nan 0.000 0.449 215 E N -0.279 119.860 120.200 -0.102 0.000 2.152 215 E HA -0.100 4.248 4.350 -0.002 0.000 0.192 215 E C 1.901 178.379 176.600 -0.204 0.000 0.983 215 E CA 0.639 56.962 56.400 -0.128 0.000 0.818 215 E CB -0.000 29.648 29.700 -0.086 0.000 0.758 215 E HN 0.305 nan 8.360 nan 0.000 0.467 216 A N 1.202 123.891 122.820 -0.217 0.000 1.969 216 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 216 A C 1.994 179.505 177.584 -0.121 0.000 1.169 216 A CA 0.978 52.870 52.037 -0.242 0.000 0.635 216 A CB -0.229 18.652 19.000 -0.197 0.000 0.810 216 A HN 0.060 nan 8.150 nan 0.000 0.445 217 R N -0.230 120.045 120.500 -0.375 0.000 2.075 217 R HA -0.059 4.279 4.340 -0.002 0.000 0.232 217 R C 2.095 178.179 176.300 -0.358 0.000 1.126 217 R CA 1.436 57.117 56.100 -0.697 0.000 0.963 217 R CB -0.217 29.698 30.300 -0.642 0.000 0.858 217 R HN 0.484 nan 8.270 nan 0.000 0.435 218 K N 0.348 120.601 120.400 -0.246 0.000 2.057 218 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 218 K C 2.093 178.594 176.600 -0.166 0.000 1.049 218 K CA 1.312 57.495 56.287 -0.174 0.000 0.931 218 K CB -0.126 32.290 32.500 -0.141 0.000 0.714 218 K HN 0.153 nan 8.250 nan 0.000 0.440 219 I N -0.057 120.374 120.570 -0.232 0.000 2.130 219 I HA -0.223 3.946 4.170 -0.002 0.000 0.234 219 I C 1.957 177.936 176.117 -0.230 0.000 1.067 219 I CA 1.249 62.362 61.300 -0.312 0.000 1.339 219 I CB -0.336 37.323 38.000 -0.569 0.000 1.073 219 I HN -0.044 nan 8.210 nan 0.000 0.405 220 F N 0.892 120.832 119.950 -0.016 0.000 2.451 220 F HA 0.042 4.574 4.527 0.009 0.000 0.299 220 F C 0.760 176.633 175.800 0.122 0.000 1.101 220 F CA 0.436 58.492 58.000 0.094 0.000 1.436 220 F CB -0.568 38.563 39.000 0.218 0.000 1.074 220 F HN 0.005 nan 8.300 nan 0.000 0.553 221 R N 0.119 120.719 120.500 0.167 0.000 2.983 221 R HA -0.205 4.134 4.340 -0.002 0.000 0.272 221 R C -0.989 175.416 176.300 0.175 0.000 0.926 221 R CA 0.506 56.651 56.100 0.075 0.000 0.667 221 R CB -2.209 28.133 30.300 0.071 0.000 1.540 221 R HN 0.414 nan 8.270 nan 0.000 0.467 222 F N 0.000 119.975 119.950 0.042 0.000 2.286 222 F HA 0.000 4.532 4.527 0.008 0.000 0.279 222 F CA 0.000 58.014 58.000 0.023 0.000 1.383 222 F CB 0.000 39.010 39.000 0.016 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574