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 1nmp_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKNTELEQLI NEKLNSAAIS DYAPNGLQVE GKETVQKIVT GVTASQALLD DATA SEQUENCE EAVRLGADAV IVHHGYFWKG ESPVIRGMKR NRLKTLLAND INLYGWHLPL DATA SEQUENCE DAHPELGNNA QLAALLGITV MGEIEPLVPW GELTMPVPGL ELASWIEARL DATA SEQUENCE GRKPLWCGDT GPEVVQRVAW CTGGGQSFID SAARFGVDAF ITGEVSEQTI DATA SEQUENCE HSAREQGLHF YAAGHHATER GGIRALSEWL NENTDLDVTF IDIPNPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 2.174 122.608 120.400 0.057 0.000 2.350 2 K HA 0.150 4.470 4.320 -0.000 0.000 0.279 2 K C 0.796 177.462 176.600 0.110 0.000 1.027 2 K CA 0.175 56.504 56.287 0.070 0.000 0.969 2 K CB 0.749 33.283 32.500 0.057 0.000 0.954 2 K HN 0.773 nan 8.250 nan 0.000 0.474 3 N N 2.610 121.387 118.700 0.129 0.000 2.137 3 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 3 N C 1.137 176.793 175.510 0.243 0.000 1.017 3 N CA 2.426 55.607 53.050 0.217 0.000 0.859 3 N CB -0.939 37.646 38.487 0.164 0.000 1.002 3 N HN 0.714 nan 8.380 nan 0.000 0.428 4 T N -3.033 111.611 114.554 0.150 0.000 3.055 4 T HA 0.086 4.436 4.350 -0.000 0.000 0.265 4 T C 1.506 176.295 174.700 0.147 0.000 1.111 4 T CA 0.656 62.843 62.100 0.145 0.000 1.118 4 T CB -0.146 68.774 68.868 0.088 0.000 0.909 4 T HN 0.291 nan 8.240 nan 0.000 0.501 5 E N 0.626 120.901 120.200 0.125 0.000 2.051 5 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 5 E C 2.019 178.684 176.600 0.108 0.000 0.979 5 E CA 0.634 57.093 56.400 0.098 0.000 0.803 5 E CB -0.219 29.523 29.700 0.069 0.000 0.761 5 E HN 0.280 nan 8.360 nan 0.000 0.451 6 L N 2.028 123.321 121.223 0.118 0.000 2.012 6 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 6 L C 2.229 179.163 176.870 0.106 0.000 1.073 6 L CA 1.969 56.847 54.840 0.063 0.000 0.748 6 L CB -0.503 41.557 42.059 0.002 0.000 0.891 6 L HN 0.104 nan 8.230 nan 0.000 0.431 7 E N -0.987 119.376 120.200 0.272 0.000 2.049 7 E HA -0.344 4.006 4.350 -0.000 0.000 0.198 7 E C 2.241 179.026 176.600 0.308 0.000 1.007 7 E CA 1.895 58.560 56.400 0.440 0.000 0.809 7 E CB -0.273 29.690 29.700 0.439 0.000 0.749 7 E HN 0.704 nan 8.360 nan 0.000 0.450 8 Q N 0.006 119.925 119.800 0.197 0.000 2.096 8 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 8 Q C 2.428 178.481 176.000 0.088 0.000 0.982 8 Q CA 1.469 57.352 55.803 0.135 0.000 0.850 8 Q CB -0.128 28.670 28.738 0.100 0.000 0.901 8 Q HN 0.335 nan 8.270 nan 0.000 0.422 9 L N 0.420 121.688 121.223 0.075 0.000 2.042 9 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 9 L C 1.934 178.792 176.870 -0.020 0.000 1.076 9 L CA 1.669 56.544 54.840 0.059 0.000 0.749 9 L CB -0.230 41.879 42.059 0.083 0.000 0.893 9 L HN 0.274 nan 8.230 nan 0.000 0.432 10 I N -0.798 119.696 120.570 -0.127 0.000 2.406 10 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 10 I C 2.009 177.848 176.117 -0.464 0.000 1.122 10 I CA 0.506 61.517 61.300 -0.482 0.000 1.431 10 I CB -0.491 36.907 38.000 -1.004 0.000 1.087 10 I HN 0.294 nan 8.210 nan 0.000 0.424 11 N N 1.099 119.747 118.700 -0.085 0.000 2.104 11 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 11 N C 1.701 177.187 175.510 -0.040 0.000 1.024 11 N CA 1.435 54.528 53.050 0.072 0.000 0.853 11 N CB -0.136 38.480 38.487 0.215 0.000 1.008 11 N HN 0.468 nan 8.380 nan 0.000 0.424 12 E N 0.146 120.315 120.200 -0.053 0.000 2.112 12 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 12 E C 1.701 178.216 176.600 -0.141 0.000 0.979 12 E CA 0.644 57.011 56.400 -0.057 0.000 0.814 12 E CB 0.040 29.732 29.700 -0.013 0.000 0.762 12 E HN 0.131 nan 8.360 nan 0.000 0.460 13 K N 1.330 121.570 120.400 -0.265 0.000 2.211 13 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 13 K C 1.516 177.793 176.600 -0.538 0.000 1.050 13 K CA 0.985 56.997 56.287 -0.459 0.000 0.945 13 K CB 0.017 32.008 32.500 -0.848 0.000 0.732 13 K HN 0.077 nan 8.250 nan 0.000 0.451 14 L N 0.705 121.640 121.223 -0.479 0.000 2.640 14 L HA 0.161 4.501 4.340 -0.000 0.000 0.230 14 L C -0.351 176.463 176.870 -0.093 0.000 1.123 14 L CA -0.227 54.392 54.840 -0.368 0.000 0.900 14 L CB -0.340 41.436 42.059 -0.471 0.000 1.146 14 L HN 0.208 nan 8.230 nan 0.000 0.484 15 N N 0.145 118.807 118.700 -0.063 0.000 2.714 15 N HA -0.232 4.508 4.740 -0.000 0.000 0.252 15 N C 1.216 176.748 175.510 0.037 0.000 1.014 15 N CA 0.971 54.022 53.050 0.002 0.000 0.735 15 N CB -0.999 37.498 38.487 0.016 0.000 0.924 15 N HN 0.258 nan 8.380 nan 0.000 0.540 16 S N -0.002 115.736 115.700 0.063 0.000 2.368 16 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 16 S C 1.991 176.666 174.600 0.126 0.000 1.029 16 S CA 1.119 59.406 58.200 0.145 0.000 0.988 16 S CB 0.056 63.438 63.200 0.303 0.000 0.838 16 S HN 0.640 nan 8.310 nan 0.000 0.462 17 A N 0.998 123.880 122.820 0.102 0.000 2.019 17 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 17 A C 2.293 179.910 177.584 0.056 0.000 1.164 17 A CA 1.653 53.735 52.037 0.076 0.000 0.644 17 A CB -0.996 18.041 19.000 0.062 0.000 0.805 17 A HN 0.665 nan 8.150 nan 0.000 0.449 18 A N -0.263 122.588 122.820 0.051 0.000 2.019 18 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 18 A C 1.006 178.613 177.584 0.040 0.000 1.164 18 A CA 0.627 52.687 52.037 0.038 0.000 0.644 18 A CB -0.430 18.587 19.000 0.029 0.000 0.805 18 A HN 0.485 nan 8.150 nan 0.000 0.449 19 I N 1.786 122.390 120.570 0.056 0.000 2.325 19 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 19 I C 0.272 176.423 176.117 0.056 0.000 1.019 19 I CA -0.395 60.940 61.300 0.059 0.000 1.302 19 I CB 1.361 39.410 38.000 0.081 0.000 1.401 19 I HN 0.218 nan 8.210 nan 0.000 0.485 20 S N 4.381 120.100 115.700 0.031 0.000 2.565 20 S HA 0.414 4.884 4.470 -0.000 0.000 0.276 20 S C -0.551 174.051 174.600 0.003 0.000 1.326 20 S CA -0.764 57.441 58.200 0.009 0.000 1.045 20 S CB 2.034 65.223 63.200 -0.018 0.000 0.918 20 S HN 0.597 nan 8.310 nan 0.000 0.505 21 D N -0.478 119.924 120.400 0.003 0.000 2.592 21 D HA 0.305 4.945 4.640 -0.000 0.000 0.263 21 D C -0.405 175.898 176.300 0.005 0.000 1.132 21 D CA -0.726 53.308 54.000 0.056 0.000 0.996 21 D CB 1.069 41.989 40.800 0.200 0.000 1.442 21 D HN 0.546 nan 8.370 nan 0.000 0.486 22 Y N -0.172 120.285 120.300 0.261 0.000 2.529 22 Y HA 0.418 4.968 4.550 0.000 0.000 0.290 22 Y C 0.810 176.797 175.900 0.145 0.000 1.177 22 Y CA 0.344 58.602 58.100 0.263 0.000 1.305 22 Y CB 0.355 39.077 38.460 0.437 0.000 1.047 22 Y HN 0.322 nan 8.280 nan 0.000 0.522 23 A N -0.843 122.022 122.820 0.075 0.000 2.601 23 A HA 0.619 4.939 4.320 -0.000 0.000 0.291 23 A C -2.997 174.494 177.584 -0.155 0.000 1.075 23 A CA -1.690 50.213 52.037 -0.223 0.000 0.671 23 A CB 0.521 18.967 19.000 -0.922 0.000 1.277 23 A HN -0.170 nan 8.150 nan 0.000 0.417 24 P HA 0.291 nan 4.420 nan 0.000 0.271 24 P C -0.911 176.277 177.300 -0.188 0.000 1.216 24 P CA -0.196 62.831 63.100 -0.121 0.000 0.771 24 P CB 0.433 32.073 31.700 -0.100 0.000 0.864 25 N N 1.709 120.309 118.700 -0.167 0.000 2.399 25 N HA 0.616 5.355 4.740 -0.000 0.000 0.295 25 N C 0.627 175.869 175.510 -0.447 0.000 1.048 25 N CA 0.298 53.159 53.050 -0.314 0.000 0.886 25 N CB 1.720 40.165 38.487 -0.070 0.000 1.185 25 N HN 0.699 nan 8.380 nan 0.000 0.487 26 G N 0.789 109.003 108.800 -0.977 0.000 2.341 26 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.196 26 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.196 26 G C -1.195 173.414 174.900 -0.485 0.000 1.231 26 G CA -0.855 43.798 45.100 -0.745 0.000 1.155 26 G HN 0.478 nan 8.290 nan 0.000 0.529 27 L N 1.785 122.880 121.223 -0.214 0.000 2.369 27 L HA 0.370 4.710 4.340 -0.000 0.000 0.279 27 L C 1.421 178.124 176.870 -0.277 0.000 1.108 27 L CA 0.074 54.675 54.840 -0.399 0.000 0.852 27 L CB 0.969 42.822 42.059 -0.343 0.000 1.169 27 L HN 0.828 nan 8.230 nan 0.000 0.452 28 Q N 3.069 122.717 119.800 -0.253 0.000 2.402 28 Q HA 0.180 4.520 4.340 -0.000 0.000 0.231 28 Q C -0.653 175.376 176.000 0.048 0.000 0.888 28 Q CA 0.301 56.079 55.803 -0.041 0.000 0.938 28 Q CB 1.380 30.131 28.738 0.022 0.000 1.086 28 Q HN 0.490 nan 8.270 nan 0.000 0.543 29 V N 1.841 121.717 119.914 -0.063 0.000 2.447 29 V HA 0.162 4.282 4.120 -0.000 0.000 0.292 29 V C -0.588 175.444 176.094 -0.103 0.000 1.021 29 V CA -0.823 61.477 62.300 0.000 0.000 0.850 29 V CB 1.663 33.534 31.823 0.079 0.000 1.005 29 V HN 0.158 nan 8.190 nan 0.000 0.426 30 E N 3.084 123.228 120.200 -0.093 0.000 2.392 30 E HA 0.523 4.873 4.350 -0.000 0.000 0.264 30 E C 0.370 176.931 176.600 -0.065 0.000 1.024 30 E CA 0.425 56.760 56.400 -0.108 0.000 0.903 30 E CB 1.342 30.996 29.700 -0.077 0.000 0.963 30 E HN 0.800 nan 8.360 nan 0.000 0.432 31 G N 2.890 111.654 108.800 -0.061 0.000 3.247 31 G HA2 0.242 4.202 3.960 -0.000 0.000 0.226 31 G HA3 0.242 4.202 3.960 -0.000 0.000 0.226 31 G C -0.967 173.932 174.900 -0.002 0.000 1.220 31 G CA -0.729 44.359 45.100 -0.021 0.000 0.875 31 G HN 0.671 nan 8.290 nan 0.000 0.606 32 K N 0.022 120.431 120.400 0.015 0.000 2.336 32 K HA 0.173 4.493 4.320 -0.000 0.000 0.262 32 K C 0.687 177.306 176.600 0.031 0.000 0.992 32 K CA 0.330 56.631 56.287 0.022 0.000 0.927 32 K CB 1.750 34.266 32.500 0.027 0.000 0.956 32 K HN 0.600 nan 8.250 nan 0.000 0.495 33 E N 1.216 121.434 120.200 0.031 0.000 2.152 33 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 33 E C -0.387 176.245 176.600 0.054 0.000 0.983 33 E CA 0.757 57.181 56.400 0.040 0.000 0.818 33 E CB 0.277 29.996 29.700 0.031 0.000 0.758 33 E HN 0.688 nan 8.360 nan 0.000 0.467 34 T N 1.471 116.053 114.554 0.047 0.000 2.733 34 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 34 T C -0.626 174.109 174.700 0.059 0.000 0.956 34 T CA -0.470 61.659 62.100 0.048 0.000 0.987 34 T CB 1.717 70.606 68.868 0.035 0.000 0.920 34 T HN -0.143 nan 8.240 nan 0.000 0.470 35 V N 3.817 123.775 119.914 0.072 0.000 2.513 35 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 35 V C 0.377 176.506 176.094 0.058 0.000 1.035 35 V CA -0.386 61.964 62.300 0.084 0.000 0.889 35 V CB 1.841 33.740 31.823 0.128 0.000 0.988 35 V HN 0.782 nan 8.190 nan 0.000 0.440 36 Q N 2.857 122.687 119.800 0.050 0.000 2.506 36 Q HA 0.312 4.652 4.340 -0.000 0.000 0.239 36 Q C 0.426 176.445 176.000 0.032 0.000 0.782 36 Q CA 0.522 56.344 55.803 0.032 0.000 0.972 36 Q CB 0.577 29.330 28.738 0.025 0.000 1.304 36 Q HN 0.633 nan 8.270 nan 0.000 0.534 37 K N 0.657 121.081 120.400 0.041 0.000 2.206 37 K HA 0.641 4.961 4.320 -0.000 0.000 0.264 37 K C -1.171 175.464 176.600 0.059 0.000 0.967 37 K CA -0.394 55.918 56.287 0.041 0.000 0.844 37 K CB 0.846 33.367 32.500 0.035 0.000 1.099 37 K HN 0.123 nan 8.250 nan 0.000 0.441 38 I N 3.483 124.089 120.570 0.060 0.000 2.656 38 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 38 I C -1.071 175.093 176.117 0.079 0.000 1.144 38 I CA -1.243 60.105 61.300 0.080 0.000 1.038 38 I CB 2.245 40.292 38.000 0.078 0.000 1.244 38 I HN 0.271 nan 8.210 nan 0.000 0.420 39 V N 3.901 123.869 119.914 0.089 0.000 2.555 39 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 39 V C 0.007 176.169 176.094 0.113 0.000 1.038 39 V CA -0.214 62.134 62.300 0.081 0.000 0.887 39 V CB 2.330 34.186 31.823 0.056 0.000 0.991 39 V HN 0.932 nan 8.190 nan 0.000 0.434 40 T N 1.347 115.982 114.554 0.135 0.000 2.887 40 T HA 0.980 5.330 4.350 -0.000 0.000 0.292 40 T C -0.266 174.566 174.700 0.220 0.000 1.087 40 T CA -0.163 62.062 62.100 0.207 0.000 1.009 40 T CB 2.213 71.244 68.868 0.272 0.000 1.203 40 T HN 1.368 nan 8.240 nan 0.000 0.518 41 G N -0.356 108.628 108.800 0.306 0.000 2.342 41 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 41 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 41 G C 0.163 175.278 174.900 0.358 0.000 1.313 41 G CA -0.028 45.263 45.100 0.317 0.000 0.830 41 G HN 0.824 nan 8.290 nan 0.000 0.506 42 V N -0.144 119.986 119.914 0.360 0.000 2.270 42 V HA 0.130 4.250 4.120 -0.000 0.000 0.245 42 V C 1.361 177.673 176.094 0.363 0.000 1.043 42 V CA 2.228 64.727 62.300 0.331 0.000 1.014 42 V CB -0.405 31.580 31.823 0.270 0.000 0.645 42 V HN 0.748 nan 8.190 nan 0.000 0.447 43 T N -0.279 114.478 114.554 0.338 0.000 2.886 43 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 43 T C -0.054 174.766 174.700 0.199 0.000 1.012 43 T CA 0.073 62.358 62.100 0.309 0.000 0.982 43 T CB 1.675 70.715 68.868 0.287 0.000 1.018 43 T HN 0.289 nan 8.240 nan 0.000 0.451 44 A N 2.894 125.801 122.820 0.145 0.000 3.046 44 A HA 0.437 4.757 4.320 -0.000 0.000 0.259 44 A C 1.081 178.789 177.584 0.207 0.000 1.843 44 A CA -0.598 51.499 52.037 0.099 0.000 1.451 44 A CB -1.164 17.749 19.000 -0.145 0.000 1.025 44 A HN 0.796 nan 8.150 nan 0.000 0.625 45 S N -0.489 115.306 115.700 0.157 0.000 2.624 45 S HA 0.228 4.698 4.470 -0.000 0.000 0.263 45 S C 1.042 175.702 174.600 0.100 0.000 1.287 45 S CA -0.059 58.216 58.200 0.124 0.000 0.990 45 S CB 0.779 64.025 63.200 0.078 0.000 0.950 45 S HN 0.528 nan 8.310 nan 0.000 0.561 46 Q N 1.189 121.028 119.800 0.065 0.000 2.096 46 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 46 Q C 2.195 178.218 176.000 0.038 0.000 0.982 46 Q CA 2.280 58.111 55.803 0.046 0.000 0.850 46 Q CB -1.158 27.592 28.738 0.020 0.000 0.901 46 Q HN 0.926 nan 8.270 nan 0.000 0.422 47 A N 0.224 123.061 122.820 0.029 0.000 1.908 47 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 47 A C 2.109 179.705 177.584 0.021 0.000 1.181 47 A CA 1.471 53.518 52.037 0.016 0.000 0.627 47 A CB -0.824 18.178 19.000 0.004 0.000 0.818 47 A HN 0.502 nan 8.150 nan 0.000 0.445 48 L N -1.095 120.150 121.223 0.038 0.000 2.109 48 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 48 L C 2.359 179.254 176.870 0.042 0.000 1.086 48 L CA 1.076 55.938 54.840 0.037 0.000 0.760 48 L CB -0.381 41.714 42.059 0.061 0.000 0.910 48 L HN 0.302 nan 8.230 nan 0.000 0.437 49 L N 0.044 121.301 121.223 0.057 0.000 2.012 49 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 49 L C 2.260 179.155 176.870 0.041 0.000 1.073 49 L CA 1.733 56.608 54.840 0.058 0.000 0.748 49 L CB -1.133 40.971 42.059 0.075 0.000 0.891 49 L HN 0.261 nan 8.230 nan 0.000 0.431 50 D N -0.869 119.550 120.400 0.032 0.000 2.178 50 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 50 D C 2.141 178.451 176.300 0.016 0.000 0.980 50 D CA 0.642 54.655 54.000 0.021 0.000 0.842 50 D CB 0.099 40.908 40.800 0.014 0.000 0.948 50 D HN 0.316 nan 8.370 nan 0.000 0.472 51 E N 0.781 120.989 120.200 0.014 0.000 2.046 51 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 51 E C 2.143 178.751 176.600 0.015 0.000 0.982 51 E CA 0.704 57.108 56.400 0.007 0.000 0.800 51 E CB -0.272 29.425 29.700 -0.005 0.000 0.756 51 E HN 0.185 nan 8.360 nan 0.000 0.449 52 A N 0.971 123.806 122.820 0.025 0.000 1.940 52 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 52 A C 2.581 180.183 177.584 0.031 0.000 1.176 52 A CA 1.568 53.625 52.037 0.034 0.000 0.631 52 A CB -0.612 18.417 19.000 0.047 0.000 0.814 52 A HN 0.140 nan 8.150 nan 0.000 0.446 53 V N -0.255 119.675 119.914 0.028 0.000 2.323 53 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 53 V C 2.596 178.701 176.094 0.019 0.000 1.041 53 V CA 2.160 64.474 62.300 0.024 0.000 1.025 53 V CB -0.804 31.032 31.823 0.023 0.000 0.656 53 V HN 0.692 nan 8.190 nan 0.000 0.451 54 R N 0.131 120.640 120.500 0.015 0.000 2.094 54 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 54 R C 2.046 178.353 176.300 0.012 0.000 1.137 54 R CA 1.815 57.922 56.100 0.011 0.000 0.943 54 R CB -0.349 29.955 30.300 0.007 0.000 0.850 54 R HN 0.450 nan 8.270 nan 0.000 0.433 55 L N 0.203 121.434 121.223 0.013 0.000 2.610 55 L HA 0.140 4.480 4.340 -0.000 0.000 0.232 55 L C 1.013 177.894 176.870 0.019 0.000 1.149 55 L CA 0.522 55.370 54.840 0.014 0.000 0.872 55 L CB 0.015 42.083 42.059 0.014 0.000 0.992 55 L HN 0.675 nan 8.230 nan 0.000 0.447 56 G N 0.432 109.245 108.800 0.021 0.000 2.198 56 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 56 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 56 G C 0.430 175.348 174.900 0.030 0.000 1.025 56 G CA 0.143 45.257 45.100 0.023 0.000 0.769 56 G HN 0.536 nan 8.290 nan 0.000 0.507 57 A N -0.534 122.308 122.820 0.036 0.000 2.425 57 A HA 0.542 4.862 4.320 -0.000 0.000 0.242 57 A C 1.150 178.766 177.584 0.054 0.000 1.077 57 A CA 0.684 52.749 52.037 0.047 0.000 0.781 57 A CB 0.388 19.421 19.000 0.054 0.000 1.020 57 A HN 0.251 nan 8.150 nan 0.000 0.494 58 D N -0.014 120.425 120.400 0.066 0.000 2.389 58 D HA 0.384 5.024 4.640 -0.000 0.000 0.206 58 D C 0.407 176.768 176.300 0.103 0.000 1.055 58 D CA 1.388 55.432 54.000 0.073 0.000 0.856 58 D CB 0.447 41.290 40.800 0.072 0.000 0.957 58 D HN 0.722 nan 8.370 nan 0.000 0.509 59 A N 0.025 122.922 122.820 0.128 0.000 2.612 59 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 59 A C -1.489 176.202 177.584 0.178 0.000 1.075 59 A CA -0.540 51.613 52.037 0.193 0.000 0.680 59 A CB 1.704 20.907 19.000 0.338 0.000 1.279 59 A HN -0.099 nan 8.150 nan 0.000 0.411 60 V N 1.576 121.611 119.914 0.202 0.000 2.656 60 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 60 V C -0.767 175.467 176.094 0.234 0.000 1.051 60 V CA -0.296 62.103 62.300 0.165 0.000 0.893 60 V CB 1.736 33.620 31.823 0.102 0.000 0.999 60 V HN 0.721 nan 8.190 nan 0.000 0.426 61 I N 5.154 125.856 120.570 0.220 0.000 2.545 61 I HA 0.775 4.945 4.170 -0.000 0.000 0.292 61 I C -0.530 175.724 176.117 0.228 0.000 1.040 61 I CA -0.872 60.588 61.300 0.267 0.000 1.068 61 I CB 2.076 40.240 38.000 0.273 0.000 1.251 61 I HN 0.519 nan 8.210 nan 0.000 0.424 62 V N 1.082 121.124 119.914 0.214 0.000 3.182 62 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 62 V C 0.054 176.290 176.094 0.237 0.000 1.240 62 V CA -0.489 61.936 62.300 0.208 0.000 1.063 62 V CB 1.902 33.811 31.823 0.143 0.000 1.076 62 V HN 0.804 nan 8.190 nan 0.000 0.446 63 H N -0.166 118.961 119.070 0.095 0.000 2.497 63 H HA 0.369 4.925 4.556 -0.000 0.000 0.282 63 H C 0.261 175.560 175.328 -0.050 0.000 1.003 63 H CA 1.309 57.355 56.048 -0.003 0.000 1.307 63 H CB -0.036 29.638 29.762 -0.148 0.000 1.437 63 H HN 0.829 nan 8.280 nan 0.000 0.544 64 H N -0.480 118.706 119.070 0.194 0.000 2.800 64 H HA 0.485 5.041 4.556 -0.000 0.000 0.322 64 H C 0.449 175.864 175.328 0.145 0.000 0.979 64 H CA -0.166 56.032 56.048 0.250 0.000 1.277 64 H CB 1.816 31.709 29.762 0.219 0.000 1.484 64 H HN 0.396 nan 8.280 nan 0.000 0.512 65 G N 1.507 110.356 108.800 0.082 0.000 3.075 65 G HA2 0.265 4.225 3.960 -0.000 0.000 0.156 65 G HA3 0.265 4.225 3.960 -0.000 0.000 0.156 65 G C -1.034 173.698 174.900 -0.281 0.000 1.403 65 G CA -0.149 44.727 45.100 -0.374 0.000 1.033 65 G HN 0.356 nan 8.290 nan 0.000 0.589 66 Y N -2.537 117.426 120.300 -0.563 0.000 2.805 66 Y HA 0.601 5.151 4.550 0.000 0.000 0.321 66 Y C 0.028 175.319 175.900 -1.015 0.000 1.203 66 Y CA -2.097 55.510 58.100 -0.822 0.000 1.165 66 Y CB 0.221 37.912 38.460 -1.281 0.000 1.371 66 Y HN 0.324 nan 8.280 nan 0.000 0.564 67 F N -2.664 117.257 119.950 -0.049 0.000 3.058 67 F HA -0.217 4.310 4.527 -0.000 0.000 0.295 67 F C -0.835 174.822 175.800 -0.239 0.000 0.875 67 F CA -0.849 57.071 58.000 -0.133 0.000 1.150 67 F CB -2.504 36.403 39.000 -0.155 0.000 1.175 67 F HN 0.360 nan 8.300 nan 0.000 0.599 68 W N 0.937 122.324 121.300 0.145 0.000 2.190 68 W HA 0.475 5.135 4.660 -0.000 0.000 0.330 68 W C 1.078 177.671 176.519 0.122 0.000 1.299 68 W CA -0.507 56.901 57.345 0.105 0.000 1.215 68 W CB 0.304 29.783 29.460 0.032 0.000 1.147 68 W HN -0.174 nan 8.180 nan 0.000 0.563 69 K N 1.559 122.161 120.400 0.336 0.000 2.524 69 K HA 0.235 4.555 4.320 -0.000 0.000 0.279 69 K C 1.047 177.778 176.600 0.217 0.000 0.993 69 K CA 1.462 57.892 56.287 0.239 0.000 1.030 69 K CB 0.054 32.698 32.500 0.240 0.000 0.891 69 K HN 0.689 nan 8.250 nan 0.000 0.488 70 G N 2.000 110.891 108.800 0.152 0.000 2.225 70 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 70 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 70 G C 0.144 175.111 174.900 0.112 0.000 0.988 70 G CA 0.474 45.645 45.100 0.119 0.000 0.625 70 G HN 0.710 nan 8.290 nan 0.000 0.527 71 E N 1.230 121.518 120.200 0.147 0.000 2.404 71 E HA 0.477 4.827 4.350 -0.000 0.000 0.261 71 E C 0.650 177.310 176.600 0.100 0.000 1.074 71 E CA 0.269 56.748 56.400 0.132 0.000 0.917 71 E CB 0.625 30.441 29.700 0.194 0.000 0.965 71 E HN 0.319 nan 8.360 nan 0.000 0.433 72 S N 3.048 118.792 115.700 0.073 0.000 2.564 72 S HA 0.162 4.632 4.470 -0.000 0.000 0.278 72 S C -1.676 172.966 174.600 0.069 0.000 1.333 72 S CA -1.261 56.973 58.200 0.057 0.000 1.048 72 S CB 0.894 64.116 63.200 0.036 0.000 0.900 72 S HN 0.506 nan 8.310 nan 0.000 0.505 73 P HA 0.108 nan 4.420 nan 0.000 0.227 73 P C 0.115 177.445 177.300 0.051 0.000 1.161 73 P CA -0.001 63.138 63.100 0.065 0.000 0.788 73 P CB -0.126 31.594 31.700 0.034 0.000 0.822 74 V N 1.214 121.147 119.914 0.032 0.000 2.928 74 V HA -0.100 4.020 4.120 -0.000 0.000 0.307 74 V C 0.973 177.078 176.094 0.017 0.000 1.105 74 V CA 0.707 63.019 62.300 0.019 0.000 1.223 74 V CB 0.009 31.838 31.823 0.011 0.000 0.930 74 V HN -0.014 nan 8.190 nan 0.000 0.499 75 I N 5.840 126.415 120.570 0.009 0.000 2.388 75 I HA 0.490 4.660 4.170 -0.000 0.000 0.281 75 I C 0.313 176.422 176.117 -0.013 0.000 1.046 75 I CA 0.055 61.354 61.300 -0.001 0.000 1.187 75 I CB 0.275 38.281 38.000 0.009 0.000 1.351 75 I HN 0.643 nan 8.210 nan 0.000 0.472 76 R N 2.671 123.156 120.500 -0.025 0.000 2.810 76 R HA 0.631 4.971 4.340 -0.000 0.000 0.266 76 R C 0.598 176.877 176.300 -0.036 0.000 1.061 76 R CA -0.403 55.682 56.100 -0.024 0.000 0.943 76 R CB 1.249 31.539 30.300 -0.016 0.000 1.237 76 R HN 0.592 nan 8.270 nan 0.000 0.459 77 G N 1.287 110.069 108.800 -0.030 0.000 2.684 77 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.342 77 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.342 77 G C 0.918 175.790 174.900 -0.048 0.000 1.316 77 G CA 1.228 46.307 45.100 -0.034 0.000 0.994 77 G HN 0.593 nan 8.290 nan 0.000 0.541 78 M N 0.039 119.604 119.600 -0.059 0.000 2.106 78 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 78 M C 2.676 178.900 176.300 -0.127 0.000 1.068 78 M CA 2.529 57.781 55.300 -0.080 0.000 1.100 78 M CB -0.369 32.181 32.600 -0.083 0.000 1.351 78 M HN 0.535 nan 8.290 nan 0.000 0.404 79 K N -0.461 119.848 120.400 -0.151 0.000 2.148 79 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 79 K C 1.911 178.426 176.600 -0.143 0.000 1.050 79 K CA 1.352 57.504 56.287 -0.225 0.000 0.942 79 K CB -0.219 32.169 32.500 -0.186 0.000 0.724 79 K HN 0.303 nan 8.250 nan 0.000 0.446 80 R N 1.341 121.792 120.500 -0.081 0.000 2.090 80 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 80 R C 1.619 177.896 176.300 -0.039 0.000 1.110 80 R CA 1.475 57.547 56.100 -0.046 0.000 0.973 80 R CB -0.278 30.005 30.300 -0.029 0.000 0.869 80 R HN 0.056 nan 8.270 nan 0.000 0.440 81 N N 0.814 119.486 118.700 -0.046 0.000 2.142 81 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 81 N C 1.683 177.181 175.510 -0.020 0.000 1.023 81 N CA 1.546 54.579 53.050 -0.027 0.000 0.852 81 N CB -0.230 38.242 38.487 -0.026 0.000 0.998 81 N HN 0.324 nan 8.380 nan 0.000 0.424 82 R N 0.605 121.076 120.500 -0.049 0.000 2.073 82 R HA 0.067 4.407 4.340 -0.000 0.000 0.234 82 R C 2.278 178.595 176.300 0.027 0.000 1.134 82 R CA 0.810 56.901 56.100 -0.016 0.000 0.952 82 R CB -0.379 29.858 30.300 -0.106 0.000 0.850 82 R HN 0.177 nan 8.270 nan 0.000 0.433 83 L N 0.763 121.978 121.223 -0.012 0.000 2.156 83 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 83 L C 2.599 179.494 176.870 0.042 0.000 1.095 83 L CA 1.083 55.951 54.840 0.046 0.000 0.770 83 L CB -0.302 41.779 42.059 0.036 0.000 0.914 83 L HN 0.194 nan 8.230 nan 0.000 0.439 84 K N -0.092 120.319 120.400 0.019 0.000 2.057 84 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 84 K C 1.982 178.598 176.600 0.027 0.000 1.050 84 K CA 1.736 58.035 56.287 0.019 0.000 0.935 84 K CB -0.026 32.479 32.500 0.009 0.000 0.715 84 K HN 0.125 nan 8.250 nan 0.000 0.439 85 T N 2.045 116.617 114.554 0.030 0.000 2.684 85 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 85 T C 1.823 176.549 174.700 0.043 0.000 1.036 85 T CA 1.576 63.696 62.100 0.035 0.000 1.148 85 T CB -0.174 68.717 68.868 0.039 0.000 0.863 85 T HN 0.152 nan 8.240 nan 0.000 0.436 86 L N 0.128 121.386 121.223 0.059 0.000 1.994 86 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 86 L C 2.504 179.400 176.870 0.043 0.000 1.071 86 L CA 1.233 56.108 54.840 0.059 0.000 0.745 86 L CB -0.544 41.566 42.059 0.084 0.000 0.892 86 L HN 0.222 nan 8.230 nan 0.000 0.431 87 L N -0.585 120.664 121.223 0.043 0.000 2.093 87 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 87 L C 2.727 179.611 176.870 0.023 0.000 1.085 87 L CA 0.964 55.823 54.840 0.031 0.000 0.755 87 L CB -0.619 41.459 42.059 0.032 0.000 0.904 87 L HN 0.220 nan 8.230 nan 0.000 0.435 88 A N -0.407 122.426 122.820 0.023 0.000 2.066 88 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 88 A C 1.783 179.378 177.584 0.018 0.000 1.157 88 A CA 1.168 53.216 52.037 0.018 0.000 0.670 88 A CB -0.281 18.728 19.000 0.016 0.000 0.804 88 A HN 0.433 nan 8.150 nan 0.000 0.453 89 N N -0.002 118.711 118.700 0.022 0.000 2.236 89 N HA 0.030 4.770 4.740 -0.000 0.000 0.196 89 N C -0.797 174.727 175.510 0.023 0.000 1.114 89 N CA 0.464 53.528 53.050 0.022 0.000 0.859 89 N CB 0.349 38.851 38.487 0.026 0.000 0.982 89 N HN 0.282 nan 8.380 nan 0.000 0.493 90 D N 0.765 121.177 120.400 0.021 0.000 2.870 90 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 90 D C -0.186 176.128 176.300 0.023 0.000 1.147 90 D CA 0.660 54.672 54.000 0.019 0.000 0.757 90 D CB -1.543 39.268 40.800 0.018 0.000 1.091 90 D HN 0.413 nan 8.370 nan 0.000 0.429 91 I N 0.980 121.566 120.570 0.027 0.000 2.342 91 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 91 I C 1.017 177.142 176.117 0.012 0.000 1.010 91 I CA -0.466 60.855 61.300 0.035 0.000 1.308 91 I CB 0.747 38.773 38.000 0.044 0.000 1.400 91 I HN -0.173 nan 8.210 nan 0.000 0.488 92 N N 6.132 124.835 118.700 0.005 0.000 2.520 92 N HA 0.244 4.984 4.740 -0.000 0.000 0.273 92 N C -0.814 174.639 175.510 -0.095 0.000 1.155 92 N CA -0.375 52.614 53.050 -0.101 0.000 0.967 92 N CB 1.967 40.382 38.487 -0.119 0.000 1.092 92 N HN 0.281 nan 8.380 nan 0.000 0.457 93 L N 3.536 124.638 121.223 -0.203 0.000 2.333 93 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 93 L C -1.579 175.125 176.870 -0.277 0.000 1.004 93 L CA -0.602 54.153 54.840 -0.141 0.000 0.820 93 L CB 0.688 42.649 42.059 -0.164 0.000 1.247 93 L HN 0.386 nan 8.230 nan 0.000 0.416 94 Y N 2.925 123.154 120.300 -0.118 0.000 2.485 94 Y HA 0.835 5.385 4.550 -0.000 0.000 0.345 94 Y C 0.599 176.329 175.900 -0.284 0.000 0.998 94 Y CA -0.636 57.314 58.100 -0.251 0.000 1.059 94 Y CB 2.582 40.963 38.460 -0.131 0.000 1.234 94 Y HN 0.726 nan 8.280 nan 0.000 0.461 95 G N 1.339 109.924 108.800 -0.358 0.000 2.706 95 G HA2 0.508 4.468 3.960 -0.000 0.000 0.297 95 G HA3 0.508 4.468 3.960 -0.000 0.000 0.297 95 G C -2.335 172.316 174.900 -0.416 0.000 1.403 95 G CA -0.612 44.353 45.100 -0.225 0.000 0.954 95 G HN 0.467 nan 8.290 nan 0.000 0.500 96 W N 2.147 123.504 121.300 0.095 0.000 2.830 96 W HA 0.371 5.031 4.660 -0.000 0.000 0.335 96 W C -0.253 176.384 176.519 0.197 0.000 1.043 96 W CA -0.575 56.842 57.345 0.119 0.000 1.239 96 W CB 1.996 31.509 29.460 0.088 0.000 1.378 96 W HN 0.794 nan 8.180 nan 0.000 0.456 97 H N 1.972 121.185 119.070 0.238 0.000 3.451 97 H HA 0.161 4.717 4.556 0.000 0.000 0.250 97 H C 1.779 177.325 175.328 0.364 0.000 1.398 97 H CA 0.332 56.482 56.048 0.170 0.000 1.896 97 H CB 0.201 30.083 29.762 0.200 0.000 1.575 97 H HN 0.314 nan 8.280 nan 0.000 0.539 98 L N 0.548 121.781 121.223 0.017 0.000 2.129 98 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 98 L C -0.753 176.193 176.870 0.127 0.000 1.087 98 L CA 1.035 55.899 54.840 0.040 0.000 0.757 98 L CB -1.394 40.733 42.059 0.114 0.000 0.896 98 L HN 0.378 nan 8.230 nan 0.000 0.434 99 P HA -0.139 nan 4.420 nan 0.000 0.223 99 P C 1.496 178.853 177.300 0.095 0.000 1.151 99 P CA 0.835 64.019 63.100 0.141 0.000 0.787 99 P CB 0.158 31.973 31.700 0.192 0.000 0.788 100 L N -1.251 120.073 121.223 0.168 0.000 2.567 100 L HA 0.118 4.458 4.340 -0.000 0.000 0.225 100 L C 1.251 178.106 176.870 -0.026 0.000 1.119 100 L CA 1.556 56.440 54.840 0.073 0.000 0.871 100 L CB -0.710 41.461 42.059 0.187 0.000 1.036 100 L HN -0.176 nan 8.230 nan 0.000 0.459 101 D N -0.546 119.875 120.400 0.034 0.000 2.216 101 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 101 D C 1.871 178.157 176.300 -0.022 0.000 0.960 101 D CA 1.135 55.118 54.000 -0.028 0.000 0.861 101 D CB 0.515 41.336 40.800 0.035 0.000 0.985 101 D HN 0.401 nan 8.370 nan 0.000 0.493 102 A N 0.039 122.859 122.820 0.000 0.000 2.147 102 A HA -0.053 4.267 4.320 -0.000 0.000 0.211 102 A C 1.061 178.626 177.584 -0.031 0.000 1.160 102 A CA -0.026 51.995 52.037 -0.026 0.000 0.781 102 A CB -0.444 18.542 19.000 -0.023 0.000 0.842 102 A HN 0.221 nan 8.150 nan 0.000 0.475 103 H N 0.888 119.896 119.070 -0.103 0.000 3.094 103 H HA 0.021 4.577 4.556 0.000 0.000 0.320 103 H C -1.724 173.532 175.328 -0.120 0.000 1.000 103 H CA -0.763 55.206 56.048 -0.131 0.000 1.413 103 H CB 0.958 30.609 29.762 -0.185 0.000 1.405 103 H HN 0.036 nan 8.280 nan 0.000 0.586 104 P HA -0.146 nan 4.420 nan 0.000 0.220 104 P C 1.028 178.172 177.300 -0.260 0.000 1.144 104 P CA 1.377 64.252 63.100 -0.374 0.000 0.800 104 P CB 0.275 31.750 31.700 -0.375 0.000 0.772 105 E N -1.263 118.780 120.200 -0.262 0.000 2.192 105 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 105 E C 1.361 177.979 176.600 0.030 0.000 0.922 105 E CA 0.233 56.605 56.400 -0.046 0.000 0.924 105 E CB -0.113 29.598 29.700 0.019 0.000 0.911 105 E HN -0.068 nan 8.360 nan 0.000 0.478 106 L N 1.400 122.722 121.223 0.165 0.000 2.558 106 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 106 L C 1.345 178.184 176.870 -0.052 0.000 1.128 106 L CA 0.681 55.511 54.840 -0.018 0.000 0.868 106 L CB -0.895 41.034 42.059 -0.218 0.000 1.006 106 L HN 0.062 nan 8.230 nan 0.000 0.454 107 G N -0.133 108.668 108.800 0.002 0.000 2.569 107 G HA2 0.066 4.026 3.960 -0.000 0.000 0.249 107 G HA3 0.066 4.026 3.960 -0.000 0.000 0.249 107 G C 0.927 175.783 174.900 -0.073 0.000 1.216 107 G CA -0.373 44.702 45.100 -0.042 0.000 0.845 107 G HN 0.161 nan 8.290 nan 0.000 0.568 108 N N 0.902 119.530 118.700 -0.119 0.000 2.069 108 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 108 N C 1.978 177.488 175.510 0.000 0.000 1.031 108 N CA 1.132 54.114 53.050 -0.113 0.000 0.852 108 N CB -0.209 38.175 38.487 -0.172 0.000 1.018 108 N HN 0.466 nan 8.380 nan 0.000 0.423 109 N N 1.242 119.972 118.700 0.050 0.000 2.084 109 N HA -0.071 4.669 4.740 -0.000 0.000 0.190 109 N C 1.703 177.408 175.510 0.325 0.000 1.030 109 N CA 1.326 54.518 53.050 0.237 0.000 0.849 109 N CB -0.487 38.029 38.487 0.048 0.000 1.012 109 N HN 0.257 nan 8.380 nan 0.000 0.423 110 A N 1.176 124.076 122.820 0.133 0.000 1.930 110 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 110 A C 2.102 179.698 177.584 0.020 0.000 1.175 110 A CA 1.032 53.130 52.037 0.102 0.000 0.627 110 A CB -0.327 18.677 19.000 0.006 0.000 0.815 110 A HN 0.196 nan 8.150 nan 0.000 0.443 111 Q N -0.493 119.293 119.800 -0.024 0.000 2.170 111 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 111 Q C 2.110 178.040 176.000 -0.116 0.000 0.976 111 Q CA 0.899 56.656 55.803 -0.078 0.000 0.858 111 Q CB -0.441 28.235 28.738 -0.103 0.000 0.907 111 Q HN 0.700 nan 8.270 nan 0.000 0.433 112 L N 0.138 121.294 121.223 -0.111 0.000 2.056 112 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 112 L C 2.144 178.807 176.870 -0.345 0.000 1.078 112 L CA 1.346 56.056 54.840 -0.216 0.000 0.749 112 L CB -0.474 41.465 42.059 -0.200 0.000 0.901 112 L HN 0.131 nan 8.230 nan 0.000 0.433 113 A N -0.175 122.418 122.820 -0.378 0.000 1.902 113 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 113 A C 2.437 179.863 177.584 -0.263 0.000 1.181 113 A CA 1.690 53.427 52.037 -0.500 0.000 0.623 113 A CB -0.696 18.094 19.000 -0.351 0.000 0.818 113 A HN 0.550 nan 8.150 nan 0.000 0.443 114 A N -0.537 122.187 122.820 -0.160 0.000 1.902 114 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 114 A C 2.130 179.640 177.584 -0.123 0.000 1.181 114 A CA 1.716 53.686 52.037 -0.112 0.000 0.623 114 A CB -0.638 18.312 19.000 -0.084 0.000 0.818 114 A HN 0.653 nan 8.150 nan 0.000 0.443 115 L N -0.184 120.938 121.223 -0.168 0.000 2.012 115 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 115 L C 2.143 178.870 176.870 -0.238 0.000 1.073 115 L CA 1.769 56.486 54.840 -0.205 0.000 0.748 115 L CB -0.388 41.527 42.059 -0.240 0.000 0.891 115 L HN 0.403 nan 8.230 nan 0.000 0.431 116 L N -0.654 120.424 121.223 -0.242 0.000 2.478 116 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 116 L C 1.281 178.273 176.870 0.202 0.000 1.140 116 L CA 0.605 55.359 54.840 -0.143 0.000 0.842 116 L CB -0.796 41.108 42.059 -0.258 0.000 0.953 116 L HN 0.601 nan 8.230 nan 0.000 0.452 117 G N 1.428 110.261 108.800 0.055 0.000 2.204 117 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 117 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 117 G C -0.183 174.694 174.900 -0.039 0.000 1.062 117 G CA -0.314 44.827 45.100 0.067 0.000 0.798 117 G HN 0.278 nan 8.290 nan 0.000 0.496 118 I N 1.075 121.568 120.570 -0.128 0.000 2.378 118 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 118 I C 0.494 176.549 176.117 -0.105 0.000 0.992 118 I CA -0.736 60.472 61.300 -0.154 0.000 1.154 118 I CB 1.917 39.701 38.000 -0.360 0.000 1.315 118 I HN 0.034 nan 8.210 nan 0.000 0.448 119 T N 5.750 120.272 114.554 -0.053 0.000 2.737 119 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 119 T C 0.233 174.909 174.700 -0.040 0.000 0.922 119 T CA -0.344 61.729 62.100 -0.045 0.000 1.079 119 T CB 0.714 69.557 68.868 -0.041 0.000 0.892 119 T HN 0.186 nan 8.240 nan 0.000 0.514 120 V N 5.743 125.647 119.914 -0.018 0.000 2.529 120 V HA 0.092 4.212 4.120 -0.000 0.000 0.292 120 V C 0.992 176.936 176.094 -0.249 0.000 1.028 120 V CA 0.554 62.845 62.300 -0.015 0.000 1.074 120 V CB 0.672 32.501 31.823 0.011 0.000 0.958 120 V HN 0.970 nan 8.190 nan 0.000 0.481 121 M N 3.041 122.287 119.600 -0.591 0.000 2.393 121 M HA 0.390 4.870 4.480 -0.000 0.000 0.270 121 M C 0.818 176.516 176.300 -1.003 0.000 1.127 121 M CA 0.705 55.519 55.300 -0.810 0.000 1.104 121 M CB 1.146 33.186 32.600 -0.932 0.000 1.523 121 M HN 0.845 nan 8.290 nan 0.000 0.546 122 G N 0.695 108.845 108.800 -1.084 0.000 2.364 122 G HA2 0.386 4.346 3.960 -0.000 0.000 0.286 122 G HA3 0.386 4.346 3.960 -0.000 0.000 0.286 122 G C -1.940 172.837 174.900 -0.206 0.000 1.241 122 G CA -0.671 44.140 45.100 -0.482 0.000 0.887 122 G HN 0.268 nan 8.290 nan 0.000 0.484 123 E N -1.130 119.091 120.200 0.035 0.000 2.331 123 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 123 E C -0.010 176.522 176.600 -0.112 0.000 0.895 123 E CA -0.955 55.390 56.400 -0.092 0.000 0.753 123 E CB 2.121 31.725 29.700 -0.159 0.000 1.216 123 E HN 0.323 nan 8.360 nan 0.000 0.434 124 I N 0.747 121.134 120.570 -0.305 0.000 2.296 124 I HA -0.018 4.152 4.170 -0.000 0.000 0.242 124 I C 0.601 176.606 176.117 -0.186 0.000 1.087 124 I CA 0.917 61.978 61.300 -0.399 0.000 1.393 124 I CB -0.018 37.679 38.000 -0.505 0.000 1.093 124 I HN 0.606 nan 8.210 nan 0.000 0.421 125 E N -0.746 119.330 120.200 -0.206 0.000 2.458 125 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 125 E C -2.224 174.260 176.600 -0.194 0.000 1.004 125 E CA -1.820 54.494 56.400 -0.144 0.000 0.823 125 E CB 0.963 30.591 29.700 -0.120 0.000 1.396 125 E HN -0.313 nan 8.360 nan 0.000 0.463 126 P HA -0.228 nan 4.420 nan 0.000 0.224 126 P C 0.806 178.005 177.300 -0.169 0.000 1.153 126 P CA 1.756 64.789 63.100 -0.113 0.000 0.947 126 P CB 0.138 31.816 31.700 -0.038 0.000 0.790 127 L N -2.330 118.746 121.223 -0.244 0.000 2.700 127 L HA 0.178 4.518 4.340 -0.000 0.000 0.234 127 L C 0.612 177.213 176.870 -0.448 0.000 1.156 127 L CA -0.234 54.445 54.840 -0.268 0.000 0.946 127 L CB 0.692 42.662 42.059 -0.148 0.000 1.216 127 L HN -0.160 nan 8.230 nan 0.000 0.493 128 V N 1.611 121.213 119.914 -0.521 0.000 2.320 128 V HA 0.457 4.577 4.120 -0.000 0.000 0.268 128 V C -2.470 173.314 176.094 -0.518 0.000 1.021 128 V CA -1.981 59.998 62.300 -0.535 0.000 0.813 128 V CB 1.307 32.792 31.823 -0.562 0.000 1.054 128 V HN -0.055 nan 8.190 nan 0.000 0.444 129 P HA 0.385 nan 4.420 nan 0.000 0.274 129 P C -1.340 175.497 177.300 -0.772 0.000 1.256 129 P CA -0.043 62.592 63.100 -0.775 0.000 0.795 129 P CB 0.581 31.683 31.700 -0.997 0.000 1.038 130 W N 0.109 121.079 121.300 -0.551 0.000 3.031 130 W HA 0.756 5.416 4.660 -0.000 0.000 0.337 130 W C -1.053 175.545 176.519 0.130 0.000 1.187 130 W CA -0.414 56.822 57.345 -0.182 0.000 1.166 130 W CB 1.260 30.583 29.460 -0.230 0.000 1.437 130 W HN 0.767 nan 8.180 nan 0.000 0.551 131 G N 1.174 110.107 108.800 0.221 0.000 2.428 131 G HA2 0.482 4.442 3.960 -0.000 0.000 0.305 131 G HA3 0.482 4.442 3.960 -0.000 0.000 0.305 131 G C -1.900 173.185 174.900 0.309 0.000 1.260 131 G CA -0.932 44.151 45.100 -0.029 0.000 0.853 131 G HN 0.593 nan 8.290 nan 0.000 0.480 132 E N -0.354 119.940 120.200 0.157 0.000 2.314 132 E HA 0.451 4.801 4.350 -0.000 0.000 0.272 132 E C -0.726 175.906 176.600 0.053 0.000 0.884 132 E CA -0.748 55.746 56.400 0.156 0.000 0.753 132 E CB 2.848 32.642 29.700 0.157 0.000 1.213 132 E HN 0.349 nan 8.360 nan 0.000 0.432 133 L N 1.850 123.090 121.223 0.029 0.000 2.456 133 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 133 L C 1.826 178.669 176.870 -0.045 0.000 1.189 133 L CA 0.271 55.087 54.840 -0.040 0.000 0.846 133 L CB 0.332 42.344 42.059 -0.078 0.000 1.111 133 L HN 0.797 nan 8.230 nan 0.000 0.475 134 T N -0.503 114.012 114.554 -0.065 0.000 2.995 134 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 134 T C 0.628 175.278 174.700 -0.083 0.000 1.091 134 T CA 0.633 62.697 62.100 -0.060 0.000 1.128 134 T CB 0.036 68.868 68.868 -0.060 0.000 0.891 134 T HN 0.514 nan 8.240 nan 0.000 0.492 135 M N 2.150 121.671 119.600 -0.132 0.000 2.022 135 M HA 0.445 4.925 4.480 -0.000 0.000 0.298 135 M C -3.111 173.090 176.300 -0.165 0.000 0.909 135 M CA -2.470 52.736 55.300 -0.158 0.000 0.914 135 M CB 1.736 34.199 32.600 -0.228 0.000 1.486 135 M HN -0.180 nan 8.290 nan 0.000 0.415 136 P HA 0.169 nan 4.420 nan 0.000 0.268 136 P C -1.211 176.019 177.300 -0.117 0.000 1.205 136 P CA -0.315 62.735 63.100 -0.084 0.000 0.771 136 P CB 0.716 32.396 31.700 -0.034 0.000 0.858 137 V N 0.309 120.146 119.914 -0.129 0.000 3.188 137 V HA 0.697 4.817 4.120 -0.000 0.000 0.305 137 V C -2.944 173.072 176.094 -0.131 0.000 1.232 137 V CA -3.134 59.078 62.300 -0.147 0.000 1.043 137 V CB 1.751 33.440 31.823 -0.224 0.000 1.068 137 V HN 0.216 nan 8.190 nan 0.000 0.439 138 P HA 0.264 nan 4.420 nan 0.000 0.271 138 P C 1.004 178.158 177.300 -0.243 0.000 1.233 138 P CA 0.715 63.753 63.100 -0.103 0.000 0.789 138 P CB 0.712 32.383 31.700 -0.049 0.000 0.951 139 G N 0.591 109.184 108.800 -0.345 0.000 2.443 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 139 G C 1.222 175.542 174.900 -0.966 0.000 1.131 139 G CA 0.404 45.116 45.100 -0.647 0.000 0.775 139 G HN 0.443 nan 8.290 nan 0.000 0.547 140 L N 0.537 121.297 121.223 -0.771 0.000 2.027 140 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 140 L C 2.520 179.112 176.870 -0.463 0.000 1.074 140 L CA 1.993 56.358 54.840 -0.793 0.000 0.745 140 L CB -0.706 41.258 42.059 -0.159 0.000 0.898 140 L HN 0.317 nan 8.230 nan 0.000 0.433 141 E N -0.687 119.335 120.200 -0.297 0.000 2.077 141 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 141 E C 2.114 178.572 176.600 -0.236 0.000 0.989 141 E CA 1.301 57.573 56.400 -0.213 0.000 0.800 141 E CB -0.348 29.242 29.700 -0.183 0.000 0.746 141 E HN 0.397 nan 8.360 nan 0.000 0.452 142 L N 1.031 122.061 121.223 -0.322 0.000 2.127 142 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 142 L C 2.097 178.751 176.870 -0.359 0.000 1.089 142 L CA 1.986 56.630 54.840 -0.328 0.000 0.757 142 L CB -0.649 41.162 42.059 -0.413 0.000 0.899 142 L HN 0.033 nan 8.230 nan 0.000 0.434 143 A N -1.574 121.017 122.820 -0.381 0.000 1.873 143 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 143 A C 2.385 179.906 177.584 -0.105 0.000 1.186 143 A CA 1.890 53.806 52.037 -0.201 0.000 0.616 143 A CB -0.926 17.942 19.000 -0.220 0.000 0.823 143 A HN 0.515 nan 8.150 nan 0.000 0.442 144 S N -1.599 114.048 115.700 -0.089 0.000 2.402 144 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 144 S C 1.579 176.209 174.600 0.050 0.000 1.021 144 S CA 0.888 59.081 58.200 -0.012 0.000 0.974 144 S CB -0.422 62.772 63.200 -0.009 0.000 0.800 144 S HN 0.792 nan 8.310 nan 0.000 0.484 145 W N 1.919 123.106 121.300 -0.189 0.000 2.407 145 W HA -0.060 4.600 4.660 0.000 0.000 0.305 145 W C 1.576 177.981 176.519 -0.190 0.000 1.196 145 W CA 0.719 57.955 57.345 -0.182 0.000 1.311 145 W CB -0.353 28.980 29.460 -0.212 0.000 1.135 145 W HN 0.222 nan 8.180 nan 0.000 0.514 146 I N 1.182 121.648 120.570 -0.174 0.000 2.208 146 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 146 I C 2.585 178.549 176.117 -0.255 0.000 1.097 146 I CA 2.130 63.230 61.300 -0.333 0.000 1.363 146 I CB -0.682 37.131 38.000 -0.311 0.000 1.051 146 I HN 0.083 nan 8.210 nan 0.000 0.413 147 E N 1.195 121.308 120.200 -0.144 0.000 2.110 147 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 147 E C 2.208 178.736 176.600 -0.120 0.000 0.988 147 E CA 1.359 57.703 56.400 -0.093 0.000 0.804 147 E CB -0.025 29.657 29.700 -0.031 0.000 0.745 147 E HN 0.498 nan 8.360 nan 0.000 0.458 148 A N 1.063 123.796 122.820 -0.144 0.000 1.929 148 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 148 A C 2.137 179.559 177.584 -0.271 0.000 1.176 148 A CA 0.901 52.844 52.037 -0.155 0.000 0.628 148 A CB -0.230 18.719 19.000 -0.084 0.000 0.816 148 A HN 0.105 nan 8.150 nan 0.000 0.444 149 R N -0.360 119.859 120.500 -0.468 0.000 2.119 149 R HA 0.143 4.483 4.340 -0.000 0.000 0.222 149 R C 1.662 177.778 176.300 -0.307 0.000 1.088 149 R CA 0.835 56.634 56.100 -0.501 0.000 0.984 149 R CB -0.709 29.109 30.300 -0.804 0.000 0.884 149 R HN 0.543 nan 8.270 nan 0.000 0.447 150 L N -0.630 120.442 121.223 -0.252 0.000 2.554 150 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 150 L C 0.884 177.704 176.870 -0.082 0.000 1.104 150 L CA 0.480 55.229 54.840 -0.153 0.000 0.866 150 L CB 0.016 41.992 42.059 -0.138 0.000 1.047 150 L HN 0.352 nan 8.230 nan 0.000 0.468 151 G N 1.457 110.205 108.800 -0.087 0.000 2.160 151 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 151 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 151 G C 0.187 175.077 174.900 -0.016 0.000 1.022 151 G CA 0.312 45.387 45.100 -0.042 0.000 0.741 151 G HN 0.391 nan 8.290 nan 0.000 0.508 152 R N -0.399 120.089 120.500 -0.020 0.000 2.566 152 R HA 0.437 4.777 4.340 -0.000 0.000 0.271 152 R C -0.591 175.713 176.300 0.005 0.000 1.071 152 R CA -0.875 55.229 56.100 0.006 0.000 0.915 152 R CB 0.966 31.282 30.300 0.026 0.000 1.228 152 R HN 0.134 nan 8.270 nan 0.000 0.449 153 K N 5.720 126.135 120.400 0.024 0.000 2.383 153 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 153 K C -2.006 174.632 176.600 0.064 0.000 1.051 153 K CA -1.183 55.129 56.287 0.042 0.000 0.974 153 K CB 0.816 33.348 32.500 0.053 0.000 0.968 153 K HN 0.392 nan 8.250 nan 0.000 0.475 154 P HA 0.079 nan 4.420 nan 0.000 0.278 154 P C -0.927 176.471 177.300 0.162 0.000 1.258 154 P CA -0.778 62.388 63.100 0.110 0.000 0.811 154 P CB 0.821 32.596 31.700 0.126 0.000 1.063 155 L N 2.457 123.768 121.223 0.147 0.000 2.313 155 L HA 0.397 4.737 4.340 -0.000 0.000 0.282 155 L C -0.940 176.055 176.870 0.209 0.000 1.092 155 L CA -0.163 54.777 54.840 0.165 0.000 0.831 155 L CB -0.314 41.840 42.059 0.158 0.000 1.159 155 L HN 0.408 nan 8.230 nan 0.000 0.442 156 W N 7.047 128.357 121.300 0.016 0.000 2.532 156 W HA 0.497 5.157 4.660 -0.000 0.000 0.321 156 W C -1.476 175.011 176.519 -0.055 0.000 1.037 156 W CA -1.630 55.645 57.345 -0.116 0.000 1.220 156 W CB 1.305 30.761 29.460 -0.007 0.000 1.361 156 W HN 0.737 nan 8.180 nan 0.000 0.468 157 C N 6.718 125.846 119.300 -0.287 0.000 2.294 157 C HA 0.733 5.193 4.460 -0.000 0.000 0.319 157 C C 0.933 175.617 174.990 -0.510 0.000 1.164 157 C CA 0.197 58.985 59.018 -0.384 0.000 1.497 157 C CB -0.468 27.243 27.740 -0.048 0.000 2.061 157 C HN 0.970 nan 8.230 nan 0.000 0.438 158 G N 3.488 111.758 108.800 -0.884 0.000 3.441 158 G HA2 0.125 4.085 3.960 -0.000 0.000 0.263 158 G HA3 0.125 4.085 3.960 -0.000 0.000 0.263 158 G C 0.675 175.397 174.900 -0.296 0.000 1.014 158 G CA 0.124 45.013 45.100 -0.353 0.000 0.833 158 G HN 0.679 nan 8.290 nan 0.000 0.514 159 D N 1.513 121.724 120.400 -0.314 0.000 2.347 159 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 159 D C 2.428 178.658 176.300 -0.117 0.000 1.020 159 D CA 2.322 56.214 54.000 -0.181 0.000 0.875 159 D CB -0.363 40.351 40.800 -0.143 0.000 0.928 159 D HN 0.488 nan 8.370 nan 0.000 0.454 160 T N -3.181 111.293 114.554 -0.134 0.000 3.174 160 T HA 0.469 4.819 4.350 -0.000 0.000 0.269 160 T C 0.804 175.420 174.700 -0.140 0.000 1.017 160 T CA -0.145 61.896 62.100 -0.098 0.000 0.899 160 T CB 0.296 69.126 68.868 -0.064 0.000 1.077 160 T HN 0.180 nan 8.240 nan 0.000 0.552 161 G N 2.264 110.867 108.800 -0.330 0.000 2.562 161 G HA2 0.572 4.532 3.960 -0.000 0.000 0.275 161 G HA3 0.572 4.532 3.960 -0.000 0.000 0.275 161 G C -2.584 172.283 174.900 -0.055 0.000 1.196 161 G CA -1.577 43.259 45.100 -0.440 0.000 0.908 161 G HN 0.175 nan 8.290 nan 0.000 0.524 162 P HA 0.050 nan 4.420 nan 0.000 0.270 162 P C 0.553 178.043 177.300 0.318 0.000 1.216 162 P CA 0.094 63.325 63.100 0.217 0.000 0.788 162 P CB 0.714 32.541 31.700 0.212 0.000 0.883 163 E N -0.578 119.739 120.200 0.196 0.000 2.208 163 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 163 E C 0.444 177.130 176.600 0.144 0.000 0.988 163 E CA 0.604 57.106 56.400 0.171 0.000 0.828 163 E CB 0.175 29.938 29.700 0.106 0.000 0.763 163 E HN 0.114 nan 8.360 nan 0.000 0.478 164 V N 0.693 120.685 119.914 0.129 0.000 2.760 164 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 164 V C -1.100 175.047 176.094 0.089 0.000 1.077 164 V CA -0.927 61.413 62.300 0.067 0.000 0.910 164 V CB 2.092 33.936 31.823 0.035 0.000 1.008 164 V HN -0.205 nan 8.190 nan 0.000 0.424 165 V N 6.630 126.565 119.914 0.034 0.000 2.432 165 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 165 V C 0.532 176.658 176.094 0.054 0.000 1.043 165 V CA 0.491 62.837 62.300 0.077 0.000 0.925 165 V CB 1.185 33.028 31.823 0.035 0.000 0.985 165 V HN 1.074 nan 8.190 nan 0.000 0.466 166 Q N 4.286 124.146 119.800 0.100 0.000 2.589 166 Q HA 0.269 4.609 4.340 -0.000 0.000 0.216 166 Q C 1.128 177.219 176.000 0.152 0.000 0.774 166 Q CA -0.368 55.490 55.803 0.091 0.000 0.909 166 Q CB 0.555 29.343 28.738 0.084 0.000 1.283 166 Q HN 0.659 nan 8.270 nan 0.000 0.597 167 R N 1.302 121.925 120.500 0.204 0.000 2.265 167 R HA 0.442 4.782 4.340 -0.000 0.000 0.314 167 R C -1.461 175.047 176.300 0.347 0.000 1.053 167 R CA -0.131 56.151 56.100 0.304 0.000 0.931 167 R CB 1.121 31.587 30.300 0.276 0.000 1.024 167 R HN 0.066 nan 8.270 nan 0.000 0.457 168 V N 3.129 123.304 119.914 0.435 0.000 2.823 168 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 168 V C -0.543 175.932 176.094 0.634 0.000 1.072 168 V CA -0.839 61.737 62.300 0.459 0.000 0.937 168 V CB 1.837 33.853 31.823 0.323 0.000 1.013 168 V HN 0.968 nan 8.190 nan 0.000 0.430 169 A N 3.152 126.339 122.820 0.613 0.000 2.413 169 A HA 1.052 5.372 4.320 -0.000 0.000 0.307 169 A C -1.454 176.480 177.584 0.584 0.000 1.087 169 A CA -0.596 51.765 52.037 0.539 0.000 0.750 169 A CB 1.683 20.956 19.000 0.454 0.000 1.296 169 A HN 1.510 nan 8.150 nan 0.000 0.423 170 W N -0.836 120.528 121.300 0.107 0.000 3.153 170 W HA 0.610 5.270 4.660 -0.000 0.000 0.316 170 W C -1.747 174.742 176.519 -0.050 0.000 1.255 170 W CA -0.964 56.279 57.345 -0.170 0.000 1.192 170 W CB 0.720 30.074 29.460 -0.177 0.000 1.400 170 W HN 0.992 nan 8.180 nan 0.000 0.568 171 C N 3.731 123.046 119.300 0.025 0.000 2.607 171 C HA 0.705 5.165 4.460 -0.000 0.000 0.350 171 C C 0.553 175.617 174.990 0.124 0.000 1.101 171 C CA 0.384 59.448 59.018 0.077 0.000 1.282 171 C CB 0.380 28.293 27.740 0.288 0.000 1.825 171 C HN 0.962 nan 8.230 nan 0.000 0.460 172 T N 3.138 117.764 114.554 0.120 0.000 2.788 172 T HA 0.678 5.028 4.350 -0.000 0.000 0.287 172 T C 0.945 175.653 174.700 0.013 0.000 1.007 172 T CA 1.085 63.225 62.100 0.067 0.000 1.005 172 T CB 1.066 69.965 68.868 0.052 0.000 1.012 172 T HN 2.598 nan 8.240 nan 0.000 0.530 173 G N 0.635 109.364 108.800 -0.117 0.000 2.512 173 G HA2 0.017 3.977 3.960 -0.000 0.000 0.254 173 G HA3 0.017 3.977 3.960 -0.000 0.000 0.254 173 G C 0.432 174.984 174.900 -0.581 0.000 1.199 173 G CA 0.002 44.736 45.100 -0.611 0.000 0.941 173 G HN 1.775 nan 8.290 nan 0.000 0.569 174 G N 0.743 109.239 108.800 -0.507 0.000 3.316 174 G HA2 0.566 4.526 3.960 -0.000 0.000 0.255 174 G HA3 0.566 4.526 3.960 -0.000 0.000 0.255 174 G C 0.831 175.769 174.900 0.062 0.000 0.880 174 G CA 0.984 46.029 45.100 -0.091 0.000 1.956 174 G HN 1.722 nan 8.290 nan 0.000 0.634 175 G N 0.371 109.272 108.800 0.167 0.000 3.523 175 G HA2 0.191 4.151 3.960 -0.000 0.000 0.270 175 G HA3 0.191 4.151 3.960 -0.000 0.000 0.270 175 G C 1.153 176.335 174.900 0.471 0.000 1.134 175 G CA -0.223 45.104 45.100 0.380 0.000 0.825 175 G HN 0.497 nan 8.290 nan 0.000 0.534 176 Q N 1.037 121.031 119.800 0.322 0.000 2.297 176 Q HA -0.110 4.230 4.340 -0.000 0.000 0.208 176 Q C 2.491 178.547 176.000 0.093 0.000 0.981 176 Q CA 1.487 57.489 55.803 0.331 0.000 0.876 176 Q CB -0.302 28.537 28.738 0.169 0.000 0.921 176 Q HN 0.518 nan 8.270 nan 0.000 0.446 177 S N -0.938 114.712 115.700 -0.084 0.000 2.603 177 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 177 S C 0.973 175.375 174.600 -0.330 0.000 0.972 177 S CA 0.198 58.255 58.200 -0.239 0.000 0.935 177 S CB -0.220 62.788 63.200 -0.322 0.000 0.769 177 S HN 0.240 nan 8.310 nan 0.000 0.536 178 F N 0.962 120.879 119.950 -0.055 0.000 2.754 178 F HA 0.453 4.980 4.527 -0.000 0.000 0.297 178 F C 1.636 177.071 175.800 -0.609 0.000 1.122 178 F CA -1.383 56.497 58.000 -0.200 0.000 1.400 178 F CB -0.394 38.598 39.000 -0.012 0.000 1.117 178 F HN 0.230 nan 8.300 nan 0.000 0.587 179 I N 0.146 120.343 120.570 -0.621 0.000 2.248 179 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 179 I C 1.706 177.616 176.117 -0.345 0.000 1.107 179 I CA 1.729 62.545 61.300 -0.806 0.000 1.373 179 I CB -0.053 37.723 38.000 -0.374 0.000 1.055 179 I HN -0.050 nan 8.210 nan 0.000 0.418 180 D N -0.243 120.046 120.400 -0.185 0.000 2.183 180 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 180 D C 2.281 178.552 176.300 -0.049 0.000 0.969 180 D CA 1.196 55.143 54.000 -0.088 0.000 0.842 180 D CB -0.078 40.687 40.800 -0.059 0.000 0.957 180 D HN 0.298 nan 8.370 nan 0.000 0.484 181 S N 0.011 115.686 115.700 -0.041 0.000 2.368 181 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 181 S C 2.026 176.628 174.600 0.004 0.000 1.029 181 S CA 1.290 59.499 58.200 0.016 0.000 0.988 181 S CB -0.093 63.161 63.200 0.089 0.000 0.838 181 S HN 0.225 nan 8.310 nan 0.000 0.462 182 A N 1.495 124.265 122.820 -0.085 0.000 1.877 182 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 182 A C 2.480 180.122 177.584 0.097 0.000 1.186 182 A CA 1.884 53.927 52.037 0.011 0.000 0.620 182 A CB -1.460 17.533 19.000 -0.012 0.000 0.822 182 A HN 0.750 nan 8.150 nan 0.000 0.443 183 A N -0.318 122.523 122.820 0.036 0.000 1.883 183 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 183 A C 2.239 179.856 177.584 0.055 0.000 1.186 183 A CA 1.881 53.952 52.037 0.057 0.000 0.624 183 A CB -0.491 18.523 19.000 0.022 0.000 0.822 183 A HN 0.513 nan 8.150 nan 0.000 0.444 184 R N -2.122 118.406 120.500 0.046 0.000 2.120 184 R HA -0.094 4.245 4.340 -0.000 0.000 0.234 184 R C 1.891 178.218 176.300 0.046 0.000 1.123 184 R CA 1.499 57.619 56.100 0.034 0.000 0.975 184 R CB -0.425 29.894 30.300 0.033 0.000 0.866 184 R HN 0.618 nan 8.270 nan 0.000 0.446 185 F N 0.055 119.966 119.950 -0.065 0.000 2.146 185 F HA 0.041 4.568 4.527 0.000 0.000 0.298 185 F C 0.804 176.525 175.800 -0.132 0.000 1.096 185 F CA 1.730 59.664 58.000 -0.110 0.000 1.275 185 F CB 0.230 39.153 39.000 -0.129 0.000 1.008 185 F HN 0.107 nan 8.300 nan 0.000 0.480 186 G N 1.054 109.876 108.800 0.036 0.000 2.768 186 G HA2 0.269 4.229 3.960 -0.000 0.000 0.666 186 G HA3 0.269 4.229 3.960 -0.000 0.000 0.666 186 G C -1.123 173.827 174.900 0.082 0.000 1.162 186 G CA -0.444 44.628 45.100 -0.047 0.000 1.226 186 G HN 1.062 nan 8.290 nan 0.000 0.535 187 V N -1.318 118.693 119.914 0.162 0.000 3.167 187 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 187 V C 0.315 176.543 176.094 0.225 0.000 1.207 187 V CA -0.186 62.252 62.300 0.231 0.000 1.059 187 V CB 2.119 34.140 31.823 0.331 0.000 1.079 187 V HN 0.234 nan 8.190 nan 0.000 0.446 188 D N 0.767 121.327 120.400 0.267 0.000 2.324 188 D HA 0.520 5.160 4.640 -0.000 0.000 0.212 188 D C 0.634 177.171 176.300 0.395 0.000 0.984 188 D CA 1.637 55.812 54.000 0.291 0.000 0.885 188 D CB 1.104 42.068 40.800 0.273 0.000 0.996 188 D HN 1.029 nan 8.370 nan 0.000 0.505 189 A N -0.139 122.933 122.820 0.421 0.000 2.566 189 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 189 A C -1.892 176.027 177.584 0.558 0.000 1.112 189 A CA -0.605 51.745 52.037 0.523 0.000 0.707 189 A CB 1.751 21.095 19.000 0.573 0.000 1.302 189 A HN -0.006 nan 8.150 nan 0.000 0.409 190 F N 1.009 121.222 119.950 0.437 0.000 2.547 190 F HA 0.772 5.299 4.527 -0.000 0.000 0.316 190 F C -1.303 174.735 175.800 0.397 0.000 1.121 190 F CA -1.075 57.175 58.000 0.416 0.000 0.911 190 F CB 1.321 40.577 39.000 0.427 0.000 1.179 190 F HN 0.459 nan 8.300 nan 0.000 0.443 191 I N 5.561 125.835 120.570 -0.493 0.000 2.465 191 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 191 I C -0.201 175.556 176.117 -0.601 0.000 1.014 191 I CA -0.415 60.651 61.300 -0.391 0.000 1.093 191 I CB 2.085 39.987 38.000 -0.163 0.000 1.267 191 I HN 0.694 nan 8.210 nan 0.000 0.431 192 T N 2.400 116.736 114.554 -0.363 0.000 2.618 192 T HA 0.520 4.870 4.350 -0.000 0.000 0.293 192 T C 0.689 175.365 174.700 -0.039 0.000 1.093 192 T CA 0.219 62.243 62.100 -0.126 0.000 1.061 192 T CB 1.473 70.407 68.868 0.110 0.000 1.498 192 T HN 0.683 nan 8.240 nan 0.000 0.494 193 G N -0.151 108.659 108.800 0.017 0.000 2.508 193 G HA2 0.270 4.230 3.960 -0.000 0.000 0.212 193 G HA3 0.270 4.230 3.960 -0.000 0.000 0.212 193 G C 0.320 175.280 174.900 0.100 0.000 1.206 193 G CA 0.256 45.371 45.100 0.027 0.000 0.822 193 G HN 0.687 nan 8.290 nan 0.000 0.550 194 E N -1.156 119.120 120.200 0.126 0.000 2.330 194 E HA 0.580 4.930 4.350 -0.000 0.000 0.256 194 E C -1.232 175.524 176.600 0.260 0.000 1.146 194 E CA -0.636 55.870 56.400 0.177 0.000 0.945 194 E CB 2.547 32.344 29.700 0.161 0.000 1.182 194 E HN 0.061 nan 8.360 nan 0.000 0.480 195 V N -0.220 119.825 119.914 0.218 0.000 3.114 195 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 195 V C -1.355 174.792 176.094 0.089 0.000 1.168 195 V CA -0.277 62.156 62.300 0.222 0.000 1.015 195 V CB 2.469 34.461 31.823 0.280 0.000 1.050 195 V HN 0.654 nan 8.190 nan 0.000 0.433 196 S N 1.656 117.362 115.700 0.010 0.000 2.627 196 S HA 0.395 4.865 4.470 -0.000 0.000 0.283 196 S C 0.494 175.049 174.600 -0.075 0.000 1.127 196 S CA -0.289 57.898 58.200 -0.023 0.000 0.863 196 S CB 1.841 65.026 63.200 -0.025 0.000 1.121 196 S HN 0.919 nan 8.310 nan 0.000 0.479 197 E N 1.634 121.799 120.200 -0.059 0.000 2.086 197 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 197 E C 1.749 178.254 176.600 -0.159 0.000 1.012 197 E CA 1.815 58.162 56.400 -0.088 0.000 0.812 197 E CB -0.092 29.599 29.700 -0.016 0.000 0.743 197 E HN 0.717 nan 8.360 nan 0.000 0.453 198 Q N -0.320 119.435 119.800 -0.076 0.000 2.364 198 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 198 Q C 1.832 177.735 176.000 -0.162 0.000 0.970 198 Q CA 1.565 57.345 55.803 -0.037 0.000 0.888 198 Q CB -0.720 28.020 28.738 0.003 0.000 0.951 198 Q HN 0.154 nan 8.270 nan 0.000 0.469 199 T N 1.340 115.746 114.554 -0.245 0.000 2.867 199 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 199 T C 1.834 176.256 174.700 -0.463 0.000 1.057 199 T CA 0.963 62.833 62.100 -0.384 0.000 1.136 199 T CB -0.118 68.431 68.868 -0.532 0.000 0.874 199 T HN 0.124 nan 8.240 nan 0.000 0.466 200 I N 0.985 121.289 120.570 -0.443 0.000 2.315 200 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 200 I C 2.418 178.331 176.117 -0.340 0.000 1.117 200 I CA 1.220 62.282 61.300 -0.396 0.000 1.404 200 I CB -0.445 37.320 38.000 -0.392 0.000 1.071 200 I HN 0.279 nan 8.210 nan 0.000 0.419 201 H N -0.579 118.422 119.070 -0.114 0.000 2.389 201 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 201 H C 2.479 177.752 175.328 -0.091 0.000 1.081 201 H CA 1.436 57.431 56.048 -0.088 0.000 1.345 201 H CB -0.558 29.160 29.762 -0.073 0.000 1.393 201 H HN 0.248 nan 8.280 nan 0.000 0.520 202 S N 0.668 116.346 115.700 -0.037 0.000 2.368 202 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 202 S C 2.470 177.039 174.600 -0.052 0.000 1.030 202 S CA 0.930 59.097 58.200 -0.054 0.000 0.999 202 S CB -0.249 62.886 63.200 -0.108 0.000 0.844 202 S HN 0.561 nan 8.310 nan 0.000 0.459 203 A N 1.916 124.680 122.820 -0.093 0.000 1.877 203 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 203 A C 2.174 179.739 177.584 -0.032 0.000 1.186 203 A CA 1.473 53.489 52.037 -0.035 0.000 0.620 203 A CB -0.492 18.488 19.000 -0.034 0.000 0.822 203 A HN 0.419 nan 8.150 nan 0.000 0.443 204 R N -0.375 120.100 120.500 -0.042 0.000 2.066 204 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 204 R C 1.924 178.214 176.300 -0.017 0.000 1.131 204 R CA 1.556 57.636 56.100 -0.034 0.000 0.955 204 R CB -0.276 30.017 30.300 -0.013 0.000 0.851 204 R HN 0.647 nan 8.270 nan 0.000 0.432 205 E N 0.042 120.241 120.200 -0.001 0.000 2.482 205 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 205 E C 1.132 177.729 176.600 -0.006 0.000 1.047 205 E CA 0.533 56.931 56.400 -0.003 0.000 0.869 205 E CB 0.303 30.005 29.700 0.003 0.000 0.836 205 E HN 0.334 nan 8.360 nan 0.000 0.520 206 Q N -0.753 119.044 119.800 -0.004 0.000 2.171 206 Q HA 0.149 4.489 4.340 -0.000 0.000 0.218 206 Q C 0.378 176.384 176.000 0.010 0.000 0.822 206 Q CA 0.137 55.942 55.803 0.003 0.000 0.987 206 Q CB 1.462 30.204 28.738 0.007 0.000 1.144 206 Q HN 0.300 nan 8.270 nan 0.000 0.494 207 G N 1.822 110.619 108.800 -0.005 0.000 2.295 207 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 207 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 207 G C -0.114 174.779 174.900 -0.011 0.000 1.055 207 G CA 0.845 45.934 45.100 -0.017 0.000 0.922 207 G HN 0.369 nan 8.290 nan 0.000 0.503 208 L N -3.374 117.853 121.223 0.007 0.000 2.301 208 L HA 0.833 5.173 4.340 -0.000 0.000 0.264 208 L C 0.123 177.017 176.870 0.040 0.000 1.016 208 L CA -1.620 53.264 54.840 0.073 0.000 0.821 208 L CB 1.417 43.589 42.059 0.189 0.000 1.346 208 L HN 0.078 nan 8.230 nan 0.000 0.429 209 H N 1.030 120.266 119.070 0.276 0.000 2.548 209 H HA 0.382 4.938 4.556 -0.000 0.000 0.331 209 H C -1.467 174.009 175.328 0.247 0.000 1.093 209 H CA 0.059 56.272 56.048 0.274 0.000 1.367 209 H CB 2.071 32.082 29.762 0.415 0.000 1.455 209 H HN 0.562 nan 8.280 nan 0.000 0.519 210 F N 3.428 123.389 119.950 0.018 0.000 2.520 210 F HA 0.341 4.868 4.527 -0.000 0.000 0.322 210 F C -1.702 173.979 175.800 -0.198 0.000 1.103 210 F CA -0.929 57.101 58.000 0.050 0.000 0.926 210 F CB 0.958 40.017 39.000 0.097 0.000 1.154 210 F HN 0.330 nan 8.300 nan 0.000 0.453 211 Y N 4.189 123.976 120.300 -0.855 0.000 2.361 211 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 211 Y C -0.274 175.038 175.900 -0.980 0.000 0.965 211 Y CA -1.178 56.536 58.100 -0.642 0.000 1.091 211 Y CB 1.968 40.266 38.460 -0.269 0.000 1.182 211 Y HN 0.792 nan 8.280 nan 0.000 0.450 212 A N 1.902 124.457 122.820 -0.441 0.000 2.322 212 A HA 0.685 5.005 4.320 -0.000 0.000 0.327 212 A C 0.579 178.147 177.584 -0.026 0.000 1.394 212 A CA -0.173 51.768 52.037 -0.161 0.000 0.921 212 A CB 0.013 19.095 19.000 0.137 0.000 1.153 212 A HN 0.934 nan 8.150 nan 0.000 0.523 213 A N 2.093 124.891 122.820 -0.037 0.000 2.345 213 A HA 0.553 4.873 4.320 -0.000 0.000 0.225 213 A C 1.084 178.685 177.584 0.027 0.000 1.243 213 A CA 0.440 52.471 52.037 -0.009 0.000 0.875 213 A CB -0.638 18.320 19.000 -0.069 0.000 0.929 213 A HN 2.517 nan 8.150 nan 0.000 0.502 214 G N -1.401 107.439 108.800 0.067 0.000 3.444 214 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.685 214 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.685 214 G C 0.029 175.031 174.900 0.169 0.000 1.145 214 G CA 0.179 45.351 45.100 0.120 0.000 0.973 214 G HN 0.637 nan 8.290 nan 0.000 0.525 215 H N 1.238 120.377 119.070 0.115 0.000 2.270 215 H HA -0.178 4.378 4.556 0.000 0.000 0.299 215 H C 2.237 177.667 175.328 0.170 0.000 1.077 215 H CA 2.464 58.594 56.048 0.137 0.000 1.294 215 H CB 0.200 30.031 29.762 0.115 0.000 1.371 215 H HN 0.845 nan 8.280 nan 0.000 0.491 216 H N -0.270 118.971 119.070 0.285 0.000 2.321 216 H HA -0.065 4.491 4.556 0.000 0.000 0.300 216 H C 2.187 177.620 175.328 0.175 0.000 1.087 216 H CA 1.722 57.902 56.048 0.220 0.000 1.319 216 H CB -0.351 29.490 29.762 0.132 0.000 1.379 216 H HN 0.440 nan 8.280 nan 0.000 0.501 217 A N -0.387 122.559 122.820 0.210 0.000 2.024 217 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 217 A C 2.383 179.970 177.584 0.005 0.000 1.164 217 A CA 2.014 54.113 52.037 0.104 0.000 0.643 217 A CB -0.988 18.068 19.000 0.093 0.000 0.806 217 A HN 0.713 nan 8.150 nan 0.000 0.451 218 T N -3.240 111.327 114.554 0.021 0.000 3.107 218 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 218 T C 0.758 175.440 174.700 -0.031 0.000 1.096 218 T CA 0.773 62.859 62.100 -0.022 0.000 1.012 218 T CB 0.001 68.861 68.868 -0.014 0.000 0.977 218 T HN 0.543 nan 8.240 nan 0.000 0.527 219 E N 0.447 120.638 120.200 -0.015 0.000 2.585 219 E HA 0.272 4.622 4.350 -0.000 0.000 0.206 219 E C 1.343 177.871 176.600 -0.119 0.000 1.007 219 E CA -0.288 56.086 56.400 -0.044 0.000 1.028 219 E CB 0.481 30.274 29.700 0.155 0.000 1.087 219 E HN 0.440 nan 8.360 nan 0.000 0.455 220 R N -0.134 120.274 120.500 -0.152 0.000 2.189 220 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 220 R C 2.268 178.378 176.300 -0.316 0.000 1.012 220 R CA 0.710 56.708 56.100 -0.170 0.000 1.015 220 R CB 0.054 30.323 30.300 -0.051 0.000 0.938 220 R HN 0.116 nan 8.270 nan 0.000 0.472 221 G N 0.657 109.317 108.800 -0.234 0.000 2.476 221 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 221 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 221 G C 1.448 176.195 174.900 -0.254 0.000 1.164 221 G CA 1.060 46.016 45.100 -0.240 0.000 0.768 221 G HN 0.437 nan 8.290 nan 0.000 0.560 222 G N 0.692 109.351 108.800 -0.236 0.000 2.421 222 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 222 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 222 G C 1.735 176.516 174.900 -0.200 0.000 1.171 222 G CA 0.988 45.959 45.100 -0.215 0.000 0.775 222 G HN 0.393 nan 8.290 nan 0.000 0.543 223 I N 0.296 120.748 120.570 -0.197 0.000 2.439 223 I HA 0.110 4.280 4.170 -0.000 0.000 0.251 223 I C 2.566 178.538 176.117 -0.242 0.000 1.139 223 I CA 0.814 62.050 61.300 -0.106 0.000 1.438 223 I CB -0.237 37.791 38.000 0.048 0.000 1.085 223 I HN 0.140 nan 8.210 nan 0.000 0.427 224 R N 0.474 120.631 120.500 -0.572 0.000 2.066 224 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 224 R C 2.247 178.381 176.300 -0.277 0.000 1.131 224 R CA 1.485 57.166 56.100 -0.698 0.000 0.955 224 R CB -0.398 29.351 30.300 -0.918 0.000 0.851 224 R HN 0.404 nan 8.270 nan 0.000 0.432 225 A N 0.852 123.541 122.820 -0.218 0.000 1.969 225 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 225 A C 1.988 179.551 177.584 -0.035 0.000 1.169 225 A CA 1.088 53.060 52.037 -0.107 0.000 0.635 225 A CB -0.462 18.476 19.000 -0.105 0.000 0.810 225 A HN 0.405 nan 8.150 nan 0.000 0.445 226 L N -0.196 120.987 121.223 -0.066 0.000 2.156 226 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 226 L C 2.327 179.247 176.870 0.084 0.000 1.095 226 L CA 2.411 57.242 54.840 -0.014 0.000 0.770 226 L CB -0.492 41.507 42.059 -0.100 0.000 0.914 226 L HN 0.255 nan 8.230 nan 0.000 0.439 227 S N -0.429 115.292 115.700 0.035 0.000 2.383 227 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 227 S C 1.764 176.396 174.600 0.053 0.000 1.026 227 S CA 1.352 59.590 58.200 0.063 0.000 0.981 227 S CB -0.286 62.971 63.200 0.096 0.000 0.818 227 S HN 0.547 nan 8.310 nan 0.000 0.472 228 E N 0.116 120.340 120.200 0.041 0.000 2.072 228 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 228 E C 1.676 178.295 176.600 0.033 0.000 0.985 228 E CA 0.948 57.364 56.400 0.026 0.000 0.801 228 E CB -0.173 29.537 29.700 0.016 0.000 0.750 228 E HN 0.648 nan 8.360 nan 0.000 0.452 229 W N 1.330 122.580 121.300 -0.082 0.000 2.342 229 W HA -0.179 4.481 4.660 -0.000 0.000 0.297 229 W C 1.557 178.023 176.519 -0.087 0.000 1.213 229 W CA 1.377 58.669 57.345 -0.089 0.000 1.251 229 W CB -0.104 29.283 29.460 -0.121 0.000 1.136 229 W HN -0.003 nan 8.180 nan 0.000 0.526 230 L N 0.426 121.639 121.223 -0.016 0.000 2.109 230 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 230 L C 2.334 179.072 176.870 -0.221 0.000 1.086 230 L CA 1.087 55.815 54.840 -0.188 0.000 0.760 230 L CB -0.979 41.063 42.059 -0.028 0.000 0.910 230 L HN -0.030 nan 8.230 nan 0.000 0.437 231 N N 0.331 118.953 118.700 -0.129 0.000 2.166 231 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 231 N C 1.693 177.110 175.510 -0.156 0.000 1.019 231 N CA 1.289 54.274 53.050 -0.108 0.000 0.856 231 N CB -0.048 38.407 38.487 -0.054 0.000 0.993 231 N HN 0.470 nan 8.380 nan 0.000 0.426 232 E N 0.080 120.157 120.200 -0.205 0.000 2.216 232 E HA 0.059 4.409 4.350 -0.000 0.000 0.192 232 E C 0.684 177.095 176.600 -0.316 0.000 0.988 232 E CA 0.533 56.800 56.400 -0.221 0.000 0.834 232 E CB 0.068 29.648 29.700 -0.199 0.000 0.772 232 E HN 0.362 nan 8.360 nan 0.000 0.479 233 N N 0.631 119.028 118.700 -0.504 0.000 2.203 233 N HA 0.030 4.770 4.740 -0.000 0.000 0.207 233 N C 0.092 175.371 175.510 -0.385 0.000 1.130 233 N CA 0.461 53.187 53.050 -0.541 0.000 0.861 233 N CB 1.178 39.067 38.487 -0.998 0.000 1.005 233 N HN 0.147 nan 8.380 nan 0.000 0.507 234 T N -3.368 111.014 114.554 -0.286 0.000 2.647 234 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 234 T C -0.565 174.059 174.700 -0.127 0.000 1.126 234 T CA -0.585 61.405 62.100 -0.184 0.000 1.040 234 T CB 1.859 70.627 68.868 -0.167 0.000 1.472 234 T HN -0.272 nan 8.240 nan 0.000 0.500 235 D N 0.260 120.608 120.400 -0.085 0.000 2.402 235 D HA 0.291 4.931 4.640 -0.000 0.000 0.216 235 D C 0.334 176.608 176.300 -0.044 0.000 1.128 235 D CA -0.047 53.918 54.000 -0.059 0.000 0.833 235 D CB 0.286 41.060 40.800 -0.043 0.000 0.971 235 D HN 0.391 nan 8.370 nan 0.000 0.503 236 L N 1.019 122.212 121.223 -0.049 0.000 2.439 236 L HA 0.101 4.441 4.340 -0.000 0.000 0.269 236 L C 0.564 177.422 176.870 -0.019 0.000 1.179 236 L CA -0.052 54.772 54.840 -0.027 0.000 0.828 236 L CB 0.477 42.520 42.059 -0.027 0.000 1.106 236 L HN -0.196 nan 8.230 nan 0.000 0.467 237 D N 2.116 122.515 120.400 -0.001 0.000 2.443 237 D HA 0.372 5.012 4.640 -0.000 0.000 0.221 237 D C -0.977 175.335 176.300 0.020 0.000 1.097 237 D CA -0.247 53.756 54.000 0.005 0.000 0.865 237 D CB 1.069 41.874 40.800 0.008 0.000 1.034 237 D HN 0.065 nan 8.370 nan 0.000 0.511 238 V N 3.583 123.511 119.914 0.024 0.000 2.459 238 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 238 V C 0.279 176.412 176.094 0.065 0.000 1.029 238 V CA -0.611 61.718 62.300 0.048 0.000 0.874 238 V CB 1.886 33.737 31.823 0.046 0.000 0.985 238 V HN 0.584 nan 8.190 nan 0.000 0.438 239 T N 5.431 120.033 114.554 0.081 0.000 2.840 239 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 239 T C -0.765 174.011 174.700 0.126 0.000 0.991 239 T CA -0.225 61.926 62.100 0.085 0.000 0.964 239 T CB 0.939 69.832 68.868 0.042 0.000 0.954 239 T HN 0.467 nan 8.240 nan 0.000 0.438 240 F N 5.081 125.050 119.950 0.031 0.000 2.410 240 F HA 0.673 5.200 4.527 0.000 0.000 0.348 240 F C -0.817 175.009 175.800 0.043 0.000 1.106 240 F CA -1.463 56.561 58.000 0.040 0.000 1.163 240 F CB 0.321 39.340 39.000 0.030 0.000 1.129 240 F HN 0.431 nan 8.300 nan 0.000 0.516 241 I N 5.791 125.824 120.570 -0.895 0.000 2.410 241 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 241 I C -0.939 174.620 176.117 -0.929 0.000 1.009 241 I CA -0.879 59.982 61.300 -0.732 0.000 1.111 241 I CB 1.532 39.355 38.000 -0.295 0.000 1.262 241 I HN 0.475 nan 8.210 nan 0.000 0.443 242 D N 8.343 128.295 120.400 -0.745 0.000 2.374 242 D HA 0.267 4.907 4.640 -0.000 0.000 0.240 242 D C -0.332 175.928 176.300 -0.067 0.000 1.229 242 D CA 0.043 53.882 54.000 -0.269 0.000 0.895 242 D CB 0.567 41.375 40.800 0.014 0.000 1.046 242 D HN 0.336 nan 8.370 nan 0.000 0.498 243 I N 5.794 126.371 120.570 0.011 0.000 2.307 243 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 243 I C -1.906 174.117 176.117 -0.156 0.000 1.054 243 I CA -2.058 59.217 61.300 -0.043 0.000 1.218 243 I CB 1.235 39.218 38.000 -0.029 0.000 1.398 243 I HN 0.140 nan 8.210 nan 0.000 0.475 244 P HA -0.086 nan 4.420 nan 0.000 0.263 244 P C -0.652 176.424 177.300 -0.373 0.000 1.168 244 P CA 0.408 63.348 63.100 -0.267 0.000 0.759 244 P CB 0.329 31.966 31.700 -0.105 0.000 0.782 245 N N 3.628 122.011 118.700 -0.527 0.000 2.454 245 N HA 0.202 4.942 4.740 -0.000 0.000 0.291 245 N C -2.000 173.433 175.510 -0.127 0.000 1.079 245 N CA -2.167 50.694 53.050 -0.314 0.000 0.893 245 N CB 1.480 39.759 38.487 -0.347 0.000 1.512 245 N HN 0.097 nan 8.380 nan 0.000 0.497 246 P HA 0.041 nan 4.420 nan 0.000 0.223 246 P C 0.384 177.712 177.300 0.046 0.000 1.151 246 P CA 0.426 63.529 63.100 0.005 0.000 0.787 246 P CB 0.379 32.079 31.700 0.000 0.000 0.788 247 A N 0.000 122.848 122.820 0.046 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.085 52.037 0.079 0.000 0.836 247 A CB 0.000 19.022 19.000 0.036 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486