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 2dfd_1_D DATA FIRST_RESID 6 DATA SEQUENCE NAKVAVLGAS GGIGQPLSLL LKNSPLVSRL TLYDIAHTPG VAADLSHIET DATA SEQUENCE KAAVKGYLGP EQLPDCLKGC DVVVIPAGVP RKPGMTRDDL FNTNATIVAT DATA SEQUENCE LTAACAQHCP EAMICVIANP VNSTIPITAE VFKKHGVYNP NKIFGVTTLD DATA SEQUENCE IVRANTFVAE LKGLDPARVN VPVIGGHAGK TIIPLISQCT PKVDFPQDQL DATA SEQUENCE TALTGRIQEA GTEVVKAKAG AGSATLSMAY AGARFVFSLV DAMNGKEGVV DATA SEQUENCE ECSFVKSQET ECTYFSTPLL LGKKGIEKNL GIGKVSSFEE KMISDAIPEL DATA SEQUENCE KASIKKGEDF VKTL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.519 175.510 0.014 0.000 1.280 6 N CA 0.000 53.052 53.050 0.004 0.000 0.885 6 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 7 A N 1.050 123.882 122.820 0.021 0.000 2.327 7 A HA 0.574 4.894 4.320 0.000 0.000 0.283 7 A C -0.517 177.090 177.584 0.037 0.000 1.127 7 A CA -0.063 51.992 52.037 0.029 0.000 0.810 7 A CB 0.212 19.232 19.000 0.033 0.000 1.066 7 A HN 0.387 nan 8.150 nan 0.000 0.492 8 K N 1.491 121.912 120.400 0.036 0.000 2.253 8 K HA 0.501 4.821 4.320 0.000 0.000 0.277 8 K C -1.195 175.431 176.600 0.043 0.000 1.053 8 K CA -0.277 56.034 56.287 0.041 0.000 0.892 8 K CB 1.491 34.013 32.500 0.036 0.000 1.102 8 K HN 0.384 nan 8.250 nan 0.000 0.469 9 V N 2.111 122.056 119.914 0.051 0.000 2.555 9 V HA 0.584 4.704 4.120 0.000 0.000 0.302 9 V C -0.281 175.847 176.094 0.057 0.000 1.038 9 V CA -1.021 61.309 62.300 0.050 0.000 0.887 9 V CB 1.624 33.477 31.823 0.050 0.000 0.991 9 V HN 0.858 nan 8.190 nan 0.000 0.434 10 A N 4.108 126.959 122.820 0.052 0.000 2.324 10 A HA 0.864 5.184 4.320 0.000 0.000 0.330 10 A C -0.771 176.854 177.584 0.067 0.000 1.165 10 A CA -0.558 51.516 52.037 0.062 0.000 0.813 10 A CB 1.494 20.515 19.000 0.036 0.000 1.197 10 A HN 0.700 nan 8.150 nan 0.000 0.484 11 V N 3.579 123.546 119.914 0.089 0.000 2.409 11 V HA 0.349 4.469 4.120 0.000 0.000 0.291 11 V C -0.400 175.771 176.094 0.128 0.000 1.020 11 V CA -0.244 62.106 62.300 0.084 0.000 0.848 11 V CB 1.112 32.973 31.823 0.063 0.000 0.990 11 V HN 0.730 nan 8.190 nan 0.000 0.430 12 L N 4.440 125.739 121.223 0.126 0.000 2.272 12 L HA 0.714 5.054 4.340 0.000 0.000 0.289 12 L C 1.052 178.004 176.870 0.138 0.000 1.032 12 L CA -0.237 54.721 54.840 0.196 0.000 0.810 12 L CB 1.245 43.400 42.059 0.160 0.000 1.205 12 L HN 0.933 nan 8.230 nan 0.000 0.422 13 G N 2.220 111.095 108.800 0.126 0.000 2.165 13 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 13 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 13 G C 0.786 175.705 174.900 0.032 0.000 1.035 13 G CA 0.141 45.271 45.100 0.050 0.000 0.744 13 G HN 0.834 nan 8.290 nan 0.000 0.501 14 A N -0.252 122.591 122.820 0.038 0.000 2.067 14 A HA 0.324 4.644 4.320 0.000 0.000 0.219 14 A C 2.364 179.958 177.584 0.016 0.000 1.158 14 A CA 2.298 54.355 52.037 0.034 0.000 0.661 14 A CB -0.196 18.837 19.000 0.054 0.000 0.801 14 A HN 1.037 nan 8.150 nan 0.000 0.452 15 S N -0.322 115.384 115.700 0.009 0.000 2.593 15 S HA 0.260 4.730 4.470 0.000 0.000 0.217 15 S C 1.134 175.739 174.600 0.008 0.000 0.966 15 S CA 0.209 58.420 58.200 0.018 0.000 0.914 15 S CB -0.026 63.209 63.200 0.059 0.000 0.776 15 S HN 0.726 nan 8.310 nan 0.000 0.523 16 G N 0.556 109.360 108.800 0.007 0.000 2.525 16 G HA2 0.486 4.446 3.960 0.000 0.000 0.287 16 G HA3 0.486 4.446 3.960 0.000 0.000 0.287 16 G C 1.075 175.971 174.900 -0.005 0.000 1.350 16 G CA -0.156 44.945 45.100 0.002 0.000 1.039 16 G HN 0.242 nan 8.290 nan 0.000 0.513 17 G N -0.707 108.089 108.800 -0.006 0.000 2.440 17 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 17 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 17 G C 1.609 176.508 174.900 -0.002 0.000 1.154 17 G CA 1.022 46.118 45.100 -0.006 0.000 0.767 17 G HN 0.450 nan 8.290 nan 0.000 0.552 18 I N 0.936 121.506 120.570 -0.001 0.000 2.277 18 I HA 0.044 4.214 4.170 0.000 0.000 0.243 18 I C 3.123 179.240 176.117 -0.001 0.000 1.094 18 I CA 0.728 62.027 61.300 -0.002 0.000 1.393 18 I CB -0.603 37.392 38.000 -0.008 0.000 1.078 18 I HN 0.216 nan 8.210 nan 0.000 0.417 19 G N 0.511 109.312 108.800 0.002 0.000 2.529 19 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 19 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 19 G C 1.567 176.472 174.900 0.008 0.000 1.177 19 G CA 0.836 45.940 45.100 0.008 0.000 0.773 19 G HN 0.399 nan 8.290 nan 0.000 0.573 20 Q N 0.342 120.144 119.800 0.003 0.000 1.993 20 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 20 Q C 0.216 176.220 176.000 0.008 0.000 0.984 20 Q CA 1.773 57.577 55.803 0.002 0.000 0.837 20 Q CB -0.761 27.972 28.738 -0.008 0.000 0.902 20 Q HN 0.450 nan 8.270 nan 0.000 0.423 21 P HA -0.157 nan 4.420 nan 0.000 0.218 21 P C 1.530 178.841 177.300 0.020 0.000 1.149 21 P CA 0.951 64.063 63.100 0.019 0.000 0.817 21 P CB -0.050 31.664 31.700 0.023 0.000 0.785 22 L N 0.472 121.699 121.223 0.006 0.000 2.017 22 L HA -0.106 4.234 4.340 0.000 0.000 0.208 22 L C 2.328 179.198 176.870 -0.000 0.000 1.073 22 L CA 2.133 56.966 54.840 -0.013 0.000 0.745 22 L CB -1.539 40.504 42.059 -0.026 0.000 0.894 22 L HN -0.153 nan 8.230 nan 0.000 0.432 23 S N -0.359 115.349 115.700 0.013 0.000 2.382 23 S HA -0.154 4.316 4.470 0.000 0.000 0.228 23 S C 1.817 176.440 174.600 0.038 0.000 1.027 23 S CA 1.390 59.606 58.200 0.027 0.000 0.991 23 S CB -0.620 62.597 63.200 0.029 0.000 0.823 23 S HN 0.475 nan 8.310 nan 0.000 0.469 24 L N 2.134 123.378 121.223 0.035 0.000 2.012 24 L HA -0.060 4.280 4.340 0.000 0.000 0.210 24 L C 1.954 178.866 176.870 0.070 0.000 1.073 24 L CA 1.716 56.583 54.840 0.045 0.000 0.748 24 L CB -0.724 41.358 42.059 0.038 0.000 0.891 24 L HN 0.288 nan 8.230 nan 0.000 0.431 25 L N -1.366 119.902 121.223 0.076 0.000 2.083 25 L HA -0.241 4.099 4.340 0.000 0.000 0.209 25 L C 2.552 179.548 176.870 0.210 0.000 1.083 25 L CA 1.285 56.202 54.840 0.128 0.000 0.752 25 L CB -0.594 41.521 42.059 0.092 0.000 0.899 25 L HN 0.345 nan 8.230 nan 0.000 0.433 26 L N -0.169 121.140 121.223 0.143 0.000 2.017 26 L HA -0.220 4.120 4.340 0.000 0.000 0.208 26 L C 2.697 179.660 176.870 0.155 0.000 1.073 26 L CA 1.138 56.090 54.840 0.186 0.000 0.745 26 L CB -0.497 41.614 42.059 0.086 0.000 0.894 26 L HN 0.171 nan 8.230 nan 0.000 0.432 27 K N 0.693 121.153 120.400 0.099 0.000 2.103 27 K HA -0.185 4.135 4.320 0.000 0.000 0.207 27 K C 1.726 178.365 176.600 0.065 0.000 1.048 27 K CA 1.546 57.877 56.287 0.073 0.000 0.930 27 K CB -0.237 32.297 32.500 0.055 0.000 0.716 27 K HN 0.184 nan 8.250 nan 0.000 0.444 28 N N 0.080 118.825 118.700 0.075 0.000 2.453 28 N HA -0.077 4.663 4.740 0.000 0.000 0.183 28 N C -0.029 175.490 175.510 0.015 0.000 1.041 28 N CA 0.522 53.603 53.050 0.050 0.000 0.900 28 N CB -0.139 38.386 38.487 0.063 0.000 0.961 28 N HN 0.148 nan 8.380 nan 0.000 0.443 29 S N 1.127 116.837 115.700 0.018 0.000 2.499 29 S HA 0.266 4.736 4.470 0.000 0.000 0.279 29 S C -1.649 172.896 174.600 -0.092 0.000 1.219 29 S CA -1.588 56.542 58.200 -0.116 0.000 1.062 29 S CB 1.248 64.311 63.200 -0.228 0.000 0.978 29 S HN -0.001 nan 8.310 nan 0.000 0.489 30 P HA 0.018 nan 4.420 nan 0.000 0.234 30 P C 1.048 178.299 177.300 -0.082 0.000 1.167 30 P CA 0.588 63.638 63.100 -0.084 0.000 0.763 30 P CB 0.020 31.668 31.700 -0.088 0.000 0.835 31 L N -1.141 120.007 121.223 -0.126 0.000 2.478 31 L HA 0.039 4.379 4.340 0.000 0.000 0.223 31 L C 0.749 177.623 176.870 0.006 0.000 1.140 31 L CA 0.371 55.167 54.840 -0.073 0.000 0.842 31 L CB -0.120 41.876 42.059 -0.105 0.000 0.953 31 L HN -0.215 nan 8.230 nan 0.000 0.452 32 V N -0.404 119.526 119.914 0.027 0.000 2.398 32 V HA 0.131 4.251 4.120 0.000 0.000 0.286 32 V C 0.966 177.082 176.094 0.036 0.000 1.026 32 V CA 0.098 62.432 62.300 0.058 0.000 0.868 32 V CB 1.610 33.492 31.823 0.099 0.000 0.982 32 V HN 0.238 nan 8.190 nan 0.000 0.443 33 S N 3.976 119.696 115.700 0.034 0.000 2.483 33 S HA 0.247 4.717 4.470 0.000 0.000 0.221 33 S C 0.737 175.359 174.600 0.038 0.000 1.030 33 S CA -0.130 58.087 58.200 0.029 0.000 0.925 33 S CB 0.338 63.552 63.200 0.023 0.000 0.795 33 S HN 0.660 nan 8.310 nan 0.000 0.511 34 R N -0.071 120.457 120.500 0.047 0.000 2.548 34 R HA 0.539 4.879 4.340 0.000 0.000 0.280 34 R C -2.495 173.845 176.300 0.067 0.000 1.061 34 R CA -0.762 55.372 56.100 0.056 0.000 0.915 34 R CB 1.575 31.909 30.300 0.056 0.000 1.210 34 R HN 0.286 nan 8.270 nan 0.000 0.442 35 L N 4.159 125.427 121.223 0.075 0.000 2.345 35 L HA 0.465 4.805 4.340 0.000 0.000 0.274 35 L C -0.913 176.025 176.870 0.114 0.000 0.999 35 L CA -0.042 54.848 54.840 0.084 0.000 0.849 35 L CB 1.730 43.832 42.059 0.072 0.000 1.220 35 L HN 0.726 nan 8.230 nan 0.000 0.422 36 T N 3.390 118.027 114.554 0.138 0.000 2.794 36 T HA 0.731 5.081 4.350 0.000 0.000 0.280 36 T C -0.253 174.582 174.700 0.226 0.000 0.987 36 T CA -0.682 61.559 62.100 0.234 0.000 0.993 36 T CB 1.076 70.083 68.868 0.232 0.000 0.939 36 T HN 0.455 nan 8.240 nan 0.000 0.449 37 L N 3.231 124.630 121.223 0.294 0.000 2.346 37 L HA 0.621 4.961 4.340 0.000 0.000 0.276 37 L C -1.125 175.948 176.870 0.339 0.000 1.006 37 L CA -1.285 53.693 54.840 0.230 0.000 0.817 37 L CB 1.691 43.823 42.059 0.120 0.000 1.272 37 L HN 0.743 nan 8.230 nan 0.000 0.421 38 Y N 2.580 122.961 120.300 0.134 0.000 2.442 38 Y HA 0.594 5.144 4.550 -0.000 0.000 0.344 38 Y C -1.119 174.826 175.900 0.074 0.000 0.976 38 Y CA -0.486 57.688 58.100 0.123 0.000 1.040 38 Y CB 1.812 40.318 38.460 0.078 0.000 1.228 38 Y HN 0.589 nan 8.280 nan 0.000 0.451 39 D N 3.591 123.509 120.400 -0.804 0.000 2.665 39 D HA 0.218 4.858 4.640 0.000 0.000 0.287 39 D C 0.191 176.043 176.300 -0.747 0.000 1.266 39 D CA -0.338 53.288 54.000 -0.624 0.000 0.830 39 D CB 1.646 42.313 40.800 -0.221 0.000 1.356 39 D HN 0.675 nan 8.370 nan 0.000 0.437 40 I N -1.305 119.042 120.570 -0.372 0.000 3.728 40 I HA 0.544 4.714 4.170 0.000 0.000 0.307 40 I C 0.485 176.488 176.117 -0.190 0.000 1.276 40 I CA 0.032 61.196 61.300 -0.226 0.000 1.285 40 I CB 0.271 38.215 38.000 -0.094 0.000 1.038 40 I HN 0.246 nan 8.210 nan 0.000 0.445 41 A N 0.073 122.773 122.820 -0.200 0.000 2.594 41 A HA 0.585 4.905 4.320 0.000 0.000 0.295 41 A C 0.191 177.659 177.584 -0.193 0.000 1.071 41 A CA -0.323 51.545 52.037 -0.282 0.000 0.685 41 A CB 0.505 19.300 19.000 -0.341 0.000 1.285 41 A HN 0.358 nan 8.150 nan 0.000 0.405 42 H N -0.012 119.015 119.070 -0.070 0.000 3.631 42 H HA -0.227 4.329 4.556 -0.000 0.000 0.202 42 H C 1.571 176.858 175.328 -0.068 0.000 1.029 42 H CA 1.956 57.967 56.048 -0.061 0.000 1.208 42 H CB -2.285 27.447 29.762 -0.050 0.000 1.124 42 H HN 0.864 nan 8.280 nan 0.000 0.329 43 T N -0.116 114.431 114.554 -0.012 0.000 2.720 43 T HA -0.120 4.230 4.350 0.000 0.000 0.268 43 T C -0.630 174.050 174.700 -0.034 0.000 1.037 43 T CA 1.722 63.805 62.100 -0.028 0.000 1.144 43 T CB -1.007 67.823 68.868 -0.063 0.000 0.864 43 T HN 0.351 nan 8.240 nan 0.000 0.444 44 P HA -0.013 nan 4.420 nan 0.000 0.216 44 P C 1.849 179.120 177.300 -0.047 0.000 1.150 44 P CA 1.241 64.305 63.100 -0.059 0.000 0.837 44 P CB -0.563 31.102 31.700 -0.057 0.000 0.786 45 G N -0.495 108.292 108.800 -0.021 0.000 2.403 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 45 G C 1.593 176.465 174.900 -0.047 0.000 1.154 45 G CA 0.480 45.563 45.100 -0.028 0.000 0.784 45 G HN 0.137 nan 8.290 nan 0.000 0.538 46 V N 1.655 121.552 119.914 -0.029 0.000 2.295 46 V HA -0.164 3.956 4.120 0.000 0.000 0.246 46 V C 3.332 179.396 176.094 -0.050 0.000 1.049 46 V CA 2.115 64.395 62.300 -0.034 0.000 1.024 46 V CB -0.932 30.884 31.823 -0.012 0.000 0.648 46 V HN 0.458 nan 8.190 nan 0.000 0.447 47 A N -0.104 122.685 122.820 -0.052 0.000 1.902 47 A HA -0.102 4.218 4.320 0.000 0.000 0.217 47 A C 2.435 179.963 177.584 -0.094 0.000 1.181 47 A CA 2.092 54.093 52.037 -0.060 0.000 0.623 47 A CB -0.812 18.146 19.000 -0.071 0.000 0.818 47 A HN 0.577 nan 8.150 nan 0.000 0.443 48 A N 0.160 122.908 122.820 -0.120 0.000 1.865 48 A HA -0.247 4.073 4.320 0.000 0.000 0.217 48 A C 1.945 179.303 177.584 -0.375 0.000 1.191 48 A CA 2.229 54.149 52.037 -0.196 0.000 0.623 48 A CB -0.730 18.177 19.000 -0.155 0.000 0.826 48 A HN 0.540 nan 8.150 nan 0.000 0.444 49 D N 0.100 120.338 120.400 -0.271 0.000 2.087 49 D HA -0.160 4.480 4.640 0.000 0.000 0.192 49 D C 1.880 178.068 176.300 -0.187 0.000 0.993 49 D CA 1.660 55.506 54.000 -0.257 0.000 0.828 49 D CB -0.447 40.279 40.800 -0.123 0.000 0.968 49 D HN 0.389 nan 8.370 nan 0.000 0.448 50 L N 0.620 121.784 121.223 -0.098 0.000 2.127 50 L HA -0.184 4.156 4.340 0.000 0.000 0.211 50 L C 2.615 179.481 176.870 -0.007 0.000 1.089 50 L CA 1.457 56.277 54.840 -0.032 0.000 0.757 50 L CB -0.583 41.470 42.059 -0.010 0.000 0.899 50 L HN 0.153 nan 8.230 nan 0.000 0.434 51 S N -1.828 113.851 115.700 -0.035 0.000 2.500 51 S HA -0.216 4.254 4.470 0.000 0.000 0.239 51 S C 1.580 176.284 174.600 0.174 0.000 0.989 51 S CA 0.915 59.141 58.200 0.043 0.000 0.951 51 S CB -0.720 62.498 63.200 0.030 0.000 0.759 51 S HN 0.580 nan 8.310 nan 0.000 0.523 52 H N -0.173 118.899 119.070 0.004 0.000 2.551 52 H HA 0.354 4.910 4.556 0.000 0.000 0.266 52 H C 0.182 175.514 175.328 0.005 0.000 0.964 52 H CA -0.205 55.845 56.048 0.003 0.000 1.180 52 H CB 0.166 29.930 29.762 0.002 0.000 1.408 52 H HN 0.405 nan 8.280 nan 0.000 0.563 53 I N 2.662 123.309 120.570 0.128 0.000 2.588 53 I HA -0.087 4.083 4.170 0.000 0.000 0.283 53 I C 1.048 177.197 176.117 0.053 0.000 1.119 53 I CA 0.210 61.555 61.300 0.074 0.000 1.419 53 I CB 0.863 38.897 38.000 0.056 0.000 1.394 53 I HN 0.356 nan 8.210 nan 0.000 0.562 54 E N 4.555 124.777 120.200 0.036 0.000 2.705 54 E HA 0.041 4.391 4.350 0.000 0.000 0.272 54 E C -0.237 176.373 176.600 0.017 0.000 1.528 54 E CA -0.375 56.038 56.400 0.022 0.000 1.750 54 E CB -0.477 29.231 29.700 0.013 0.000 1.439 54 E HN 0.679 nan 8.360 nan 0.000 0.449 55 T N -3.637 110.931 114.554 0.022 0.000 2.926 55 T HA 0.214 4.564 4.350 0.000 0.000 0.289 55 T C 0.658 175.369 174.700 0.018 0.000 1.054 55 T CA -0.919 61.191 62.100 0.016 0.000 1.015 55 T CB 1.978 70.856 68.868 0.017 0.000 1.167 55 T HN -0.063 nan 8.240 nan 0.000 0.526 56 K N 0.053 120.460 120.400 0.012 0.000 2.217 56 K HA 0.385 4.705 4.320 0.000 0.000 0.202 56 K C 1.288 177.901 176.600 0.022 0.000 1.051 56 K CA 0.632 56.928 56.287 0.014 0.000 0.952 56 K CB -1.106 31.398 32.500 0.007 0.000 0.736 56 K HN 0.965 nan 8.250 nan 0.000 0.453 57 A N 0.932 123.768 122.820 0.027 0.000 2.545 57 A HA 0.473 4.793 4.320 0.000 0.000 0.253 57 A C 0.458 178.065 177.584 0.038 0.000 1.074 57 A CA 0.405 52.463 52.037 0.035 0.000 0.760 57 A CB -0.363 18.664 19.000 0.045 0.000 1.005 57 A HN 0.576 nan 8.150 nan 0.000 0.506 58 A N 3.368 126.211 122.820 0.039 0.000 2.451 58 A HA 0.493 4.813 4.320 0.000 0.000 0.266 58 A C 0.127 177.740 177.584 0.048 0.000 1.119 58 A CA -0.176 51.886 52.037 0.041 0.000 0.786 58 A CB -0.112 18.913 19.000 0.041 0.000 1.061 58 A HN 1.024 nan 8.150 nan 0.000 0.503 59 V N 4.153 124.091 119.914 0.039 0.000 2.427 59 V HA 0.415 4.535 4.120 0.000 0.000 0.286 59 V C 0.164 176.267 176.094 0.014 0.000 1.034 59 V CA -0.343 61.979 62.300 0.036 0.000 0.893 59 V CB 1.222 33.058 31.823 0.023 0.000 0.982 59 V HN 0.901 nan 8.190 nan 0.000 0.452 60 K N 2.789 123.203 120.400 0.023 0.000 2.482 60 K HA 0.665 4.985 4.320 0.000 0.000 0.251 60 K C -0.131 176.370 176.600 -0.164 0.000 0.936 60 K CA -0.537 55.699 56.287 -0.085 0.000 0.791 60 K CB 2.560 35.047 32.500 -0.022 0.000 1.213 60 K HN 0.861 nan 8.250 nan 0.000 0.428 61 G N 1.831 110.425 108.800 -0.345 0.000 2.388 61 G HA2 0.577 4.537 3.960 0.000 0.000 0.330 61 G HA3 0.577 4.537 3.960 0.000 0.000 0.330 61 G C -1.439 173.111 174.900 -0.584 0.000 1.142 61 G CA -0.246 44.694 45.100 -0.267 0.000 0.908 61 G HN 0.391 nan 8.290 nan 0.000 0.473 62 Y N -0.053 120.285 120.300 0.062 0.000 2.477 62 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 62 Y C -0.424 175.498 175.900 0.037 0.000 0.981 62 Y CA -0.989 57.178 58.100 0.112 0.000 1.033 62 Y CB 2.841 41.446 38.460 0.240 0.000 1.245 62 Y HN 0.524 nan 8.280 nan 0.000 0.455 63 L N 2.336 123.658 121.223 0.166 0.000 2.476 63 L HA 0.888 5.228 4.340 0.000 0.000 0.269 63 L C -0.320 176.592 176.870 0.070 0.000 0.965 63 L CA 0.127 54.949 54.840 -0.031 0.000 0.845 63 L CB 1.608 43.631 42.059 -0.060 0.000 1.259 63 L HN 0.817 nan 8.230 nan 0.000 0.403 64 G N 4.608 113.428 108.800 0.033 0.000 2.721 64 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 64 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 64 G C -2.439 172.652 174.900 0.319 0.000 1.236 64 G CA -0.444 44.746 45.100 0.151 0.000 0.786 64 G HN 0.501 nan 8.290 nan 0.000 0.616 65 P HA -0.107 nan 4.420 nan 0.000 0.217 65 P C 1.828 179.171 177.300 0.072 0.000 1.148 65 P CA 1.769 64.961 63.100 0.154 0.000 0.828 65 P CB 0.145 31.904 31.700 0.099 0.000 0.783 66 E N 0.364 120.610 120.200 0.077 0.000 2.268 66 E HA -0.204 4.146 4.350 0.000 0.000 0.195 66 E C 1.430 178.052 176.600 0.036 0.000 0.995 66 E CA 1.249 57.673 56.400 0.041 0.000 0.836 66 E CB -0.849 28.875 29.700 0.041 0.000 0.763 66 E HN 0.400 nan 8.360 nan 0.000 0.491 67 Q N -0.119 119.746 119.800 0.108 0.000 2.392 67 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 67 Q C 1.961 177.956 176.000 -0.009 0.000 0.917 67 Q CA -0.093 55.797 55.803 0.145 0.000 0.939 67 Q CB 0.121 29.050 28.738 0.318 0.000 1.063 67 Q HN 0.141 nan 8.270 nan 0.000 0.516 68 L N 2.012 123.144 121.223 -0.151 0.000 2.012 68 L HA -0.098 4.242 4.340 0.000 0.000 0.210 68 L C -0.989 175.598 176.870 -0.472 0.000 1.073 68 L CA 2.076 56.589 54.840 -0.546 0.000 0.748 68 L CB -1.132 40.534 42.059 -0.655 0.000 0.891 68 L HN 0.027 nan 8.230 nan 0.000 0.431 69 P HA -0.133 nan 4.420 nan 0.000 0.215 69 P C 1.046 178.037 177.300 -0.514 0.000 1.153 69 P CA 1.648 64.330 63.100 -0.696 0.000 0.853 69 P CB -0.088 31.086 31.700 -0.877 0.000 0.788 70 D N -1.397 118.753 120.400 -0.418 0.000 2.178 70 D HA -0.129 4.511 4.640 0.000 0.000 0.202 70 D C 1.979 177.849 176.300 -0.715 0.000 0.974 70 D CA 0.768 54.532 54.000 -0.392 0.000 0.841 70 D CB -0.976 39.723 40.800 -0.168 0.000 0.953 70 D HN 0.146 nan 8.370 nan 0.000 0.478 71 C N 0.271 118.921 119.300 -1.083 0.000 2.422 71 C HA -0.028 4.432 4.460 0.000 0.000 0.279 71 C C 2.567 177.316 174.990 -0.403 0.000 1.305 71 C CA 0.393 58.799 59.018 -1.020 0.000 1.757 71 C CB -1.109 26.224 27.740 -0.678 0.000 1.962 71 C HN 0.272 nan 8.230 nan 0.000 0.499 72 L N -0.230 120.800 121.223 -0.322 0.000 2.416 72 L HA 0.119 4.459 4.340 0.000 0.000 0.216 72 L C 1.111 177.928 176.870 -0.088 0.000 1.098 72 L CA 0.422 55.169 54.840 -0.154 0.000 0.840 72 L CB -0.370 41.622 42.059 -0.112 0.000 0.981 72 L HN 0.156 nan 8.230 nan 0.000 0.462 73 K N 0.806 121.133 120.400 -0.122 0.000 2.412 73 K HA 0.207 4.527 4.320 0.000 0.000 0.284 73 K C 1.009 177.594 176.600 -0.026 0.000 1.046 73 K CA 0.738 56.991 56.287 -0.056 0.000 0.999 73 K CB 0.415 32.870 32.500 -0.074 0.000 0.941 73 K HN 0.235 nan 8.250 nan 0.000 0.474 74 G N 2.319 111.120 108.800 0.001 0.000 2.179 74 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 74 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 74 G C 0.280 175.191 174.900 0.018 0.000 0.977 74 G CA -0.192 44.915 45.100 0.012 0.000 0.641 74 G HN 0.653 nan 8.290 nan 0.000 0.533 75 C N 1.302 120.612 119.300 0.017 0.000 2.662 75 C HA 0.367 4.827 4.460 0.000 0.000 0.420 75 C C 1.661 176.674 174.990 0.038 0.000 1.314 75 C CA 0.178 59.212 59.018 0.027 0.000 1.963 75 C CB 0.627 28.381 27.740 0.024 0.000 2.686 75 C HN 0.493 nan 8.230 nan 0.000 0.609 76 D N 0.616 121.039 120.400 0.038 0.000 2.240 76 D HA 0.060 4.700 4.640 0.000 0.000 0.206 76 D C 0.137 176.466 176.300 0.049 0.000 0.963 76 D CA 1.201 55.225 54.000 0.040 0.000 0.863 76 D CB 0.340 41.158 40.800 0.031 0.000 0.973 76 D HN 0.362 nan 8.370 nan 0.000 0.501 77 V N 1.271 121.213 119.914 0.047 0.000 2.686 77 V HA 0.320 4.440 4.120 0.000 0.000 0.306 77 V C -0.395 175.733 176.094 0.056 0.000 1.065 77 V CA -0.836 61.495 62.300 0.052 0.000 0.894 77 V CB 2.925 34.763 31.823 0.025 0.000 1.004 77 V HN -0.264 nan 8.190 nan 0.000 0.424 78 V N 4.787 124.744 119.914 0.072 0.000 2.487 78 V HA 0.587 4.707 4.120 0.000 0.000 0.298 78 V C -0.382 175.753 176.094 0.068 0.000 1.028 78 V CA -0.624 61.716 62.300 0.066 0.000 0.860 78 V CB 1.986 33.853 31.823 0.073 0.000 0.991 78 V HN 0.631 nan 8.190 nan 0.000 0.427 79 V N 5.851 125.797 119.914 0.053 0.000 2.513 79 V HA 0.547 4.667 4.120 0.000 0.000 0.299 79 V C -0.167 175.951 176.094 0.040 0.000 1.035 79 V CA -0.453 61.872 62.300 0.042 0.000 0.889 79 V CB 1.935 33.767 31.823 0.016 0.000 0.988 79 V HN 0.735 nan 8.190 nan 0.000 0.440 80 I N 6.222 126.810 120.570 0.030 0.000 2.697 80 I HA 0.282 4.452 4.170 0.000 0.000 0.279 80 I C -1.688 174.434 176.117 0.008 0.000 1.171 80 I CA -1.415 59.904 61.300 0.031 0.000 1.135 80 I CB 1.997 40.018 38.000 0.034 0.000 1.445 80 I HN 0.481 nan 8.210 nan 0.000 0.541 81 P HA -0.013 nan 4.420 nan 0.000 0.236 81 P C 0.735 178.036 177.300 0.002 0.000 1.177 81 P CA 0.290 63.387 63.100 -0.006 0.000 0.773 81 P CB 0.205 31.902 31.700 -0.006 0.000 0.878 82 A N 0.496 123.328 122.820 0.020 0.000 2.561 82 A HA 0.417 4.737 4.320 0.000 0.000 0.251 82 A C 0.911 178.495 177.584 -0.000 0.000 1.062 82 A CA 1.075 53.126 52.037 0.023 0.000 0.761 82 A CB -1.042 17.993 19.000 0.058 0.000 0.986 82 A HN 0.408 nan 8.150 nan 0.000 0.510 83 G N 0.372 109.168 108.800 -0.007 0.000 2.339 83 G HA2 0.448 4.408 3.960 0.000 0.000 0.302 83 G HA3 0.448 4.408 3.960 0.000 0.000 0.302 83 G C -1.137 173.752 174.900 -0.018 0.000 1.425 83 G CA -0.347 44.739 45.100 -0.024 0.000 0.899 83 G HN 1.130 nan 8.290 nan 0.000 0.619 84 V N 2.613 122.513 119.914 -0.024 0.000 2.583 84 V HA 0.544 4.664 4.120 0.000 0.000 0.287 84 V C -1.361 174.725 176.094 -0.013 0.000 1.051 84 V CA -0.731 61.560 62.300 -0.016 0.000 1.010 84 V CB 1.276 33.089 31.823 -0.016 0.000 0.988 84 V HN 0.701 nan 8.190 nan 0.000 0.478 85 P HA 0.406 nan 4.420 nan 0.000 0.283 85 P C -0.725 176.574 177.300 -0.002 0.000 1.271 85 P CA -0.964 62.134 63.100 -0.003 0.000 0.841 85 P CB 1.176 32.875 31.700 -0.001 0.000 1.122 86 R N 1.072 121.572 120.500 -0.001 0.000 2.543 86 R HA 0.218 4.558 4.340 0.000 0.000 0.277 86 R C 0.617 176.916 176.300 -0.002 0.000 1.074 86 R CA -0.149 55.949 56.100 -0.002 0.000 1.076 86 R CB 0.456 30.753 30.300 -0.005 0.000 0.993 86 R HN 0.383 nan 8.270 nan 0.000 0.459 87 K N 2.970 123.369 120.400 -0.002 0.000 2.087 87 K HA 0.318 4.638 4.320 0.000 0.000 0.255 87 K C -2.300 174.298 176.600 -0.004 0.000 0.988 87 K CA -2.149 54.136 56.287 -0.002 0.000 0.915 87 K CB 0.844 33.344 32.500 -0.001 0.000 1.043 87 K HN 0.304 nan 8.250 nan 0.000 0.457 88 P HA -0.039 nan 4.420 nan 0.000 0.262 88 P C 0.655 177.951 177.300 -0.007 0.000 1.182 88 P CA 0.969 64.066 63.100 -0.006 0.000 0.761 88 P CB 0.317 32.014 31.700 -0.005 0.000 0.795 89 G N 2.032 110.827 108.800 -0.009 0.000 2.258 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 89 G C 0.279 175.173 174.900 -0.010 0.000 1.006 89 G CA -0.228 44.867 45.100 -0.009 0.000 0.620 89 G HN 0.462 nan 8.290 nan 0.000 0.511 90 M N 2.229 121.824 119.600 -0.009 0.000 2.240 90 M HA 0.437 4.917 4.480 0.000 0.000 0.333 90 M C 1.397 177.688 176.300 -0.015 0.000 1.110 90 M CA 0.823 56.117 55.300 -0.009 0.000 1.173 90 M CB 0.729 33.326 32.600 -0.005 0.000 1.458 90 M HN 0.490 nan 8.290 nan 0.000 0.458 91 T N -1.046 113.499 114.554 -0.015 0.000 2.902 91 T HA 0.377 4.727 4.350 0.000 0.000 0.280 91 T C 0.864 175.554 174.700 -0.017 0.000 0.992 91 T CA -0.813 61.273 62.100 -0.023 0.000 1.015 91 T CB 1.116 69.969 68.868 -0.026 0.000 1.044 91 T HN 0.677 nan 8.240 nan 0.000 0.520 92 R N 0.116 120.599 120.500 -0.027 0.000 2.152 92 R HA -0.055 4.285 4.340 0.000 0.000 0.232 92 R C 1.530 177.839 176.300 0.014 0.000 1.117 92 R CA 1.286 57.378 56.100 -0.013 0.000 0.981 92 R CB -0.318 29.964 30.300 -0.030 0.000 0.870 92 R HN 0.644 nan 8.270 nan 0.000 0.451 93 D N 0.634 121.040 120.400 0.010 0.000 2.218 93 D HA -0.126 4.514 4.640 0.000 0.000 0.204 93 D C 1.145 177.480 176.300 0.059 0.000 0.976 93 D CA 1.009 55.031 54.000 0.035 0.000 0.853 93 D CB -0.189 40.599 40.800 -0.019 0.000 0.939 93 D HN 0.109 nan 8.370 nan 0.000 0.481 94 D N -0.212 120.206 120.400 0.031 0.000 2.263 94 D HA -0.089 4.551 4.640 0.000 0.000 0.208 94 D C 1.775 178.104 176.300 0.047 0.000 0.971 94 D CA 0.389 54.409 54.000 0.034 0.000 0.867 94 D CB 0.020 40.829 40.800 0.014 0.000 0.929 94 D HN 0.325 nan 8.370 nan 0.000 0.492 95 L N -0.391 120.860 121.223 0.045 0.000 2.591 95 L HA 0.070 4.410 4.340 0.000 0.000 0.228 95 L C 1.914 178.795 176.870 0.018 0.000 1.133 95 L CA -0.234 54.618 54.840 0.020 0.000 0.880 95 L CB -0.238 41.819 42.059 -0.003 0.000 1.033 95 L HN -0.083 nan 8.230 nan 0.000 0.450 96 F N 1.402 121.308 119.950 -0.074 0.000 2.113 96 F HA -0.171 4.356 4.527 0.000 0.000 0.297 96 F C 2.334 178.047 175.800 -0.146 0.000 1.103 96 F CA 1.539 59.471 58.000 -0.113 0.000 1.248 96 F CB -0.013 38.932 39.000 -0.091 0.000 0.999 96 F HN 0.126 nan 8.300 nan 0.000 0.475 97 N N -0.278 118.503 118.700 0.136 0.000 2.120 97 N HA -0.189 4.551 4.740 0.000 0.000 0.188 97 N C 1.995 177.437 175.510 -0.113 0.000 1.024 97 N CA 1.922 55.000 53.050 0.046 0.000 0.852 97 N CB -0.963 37.599 38.487 0.125 0.000 1.003 97 N HN 0.364 nan 8.380 nan 0.000 0.424 98 T N 0.794 115.293 114.554 -0.091 0.000 2.851 98 T HA 0.019 4.369 4.350 0.000 0.000 0.262 98 T C 1.426 176.028 174.700 -0.163 0.000 1.043 98 T CA 0.919 62.965 62.100 -0.089 0.000 1.140 98 T CB 0.008 68.851 68.868 -0.042 0.000 0.872 98 T HN 0.101 nan 8.240 nan 0.000 0.446 99 N N 1.302 119.869 118.700 -0.222 0.000 2.354 99 N HA 0.192 4.932 4.740 0.000 0.000 0.179 99 N C 2.014 177.275 175.510 -0.415 0.000 1.021 99 N CA 1.006 53.906 53.050 -0.251 0.000 0.887 99 N CB -0.591 37.782 38.487 -0.189 0.000 0.974 99 N HN 0.494 nan 8.380 nan 0.000 0.437 100 A N 0.360 122.720 122.820 -0.766 0.000 1.908 100 A HA -0.141 4.179 4.320 0.000 0.000 0.218 100 A C 2.312 179.416 177.584 -0.800 0.000 1.181 100 A CA 2.010 53.324 52.037 -1.204 0.000 0.627 100 A CB -1.039 16.547 19.000 -2.356 0.000 0.818 100 A HN 0.271 nan 8.150 nan 0.000 0.445 101 T N 0.043 114.314 114.554 -0.471 0.000 2.812 101 T HA -0.017 4.333 4.350 0.000 0.000 0.264 101 T C 1.801 176.494 174.700 -0.012 0.000 1.042 101 T CA 1.374 63.465 62.100 -0.015 0.000 1.140 101 T CB -0.353 68.558 68.868 0.072 0.000 0.870 101 T HN 0.416 nan 8.240 nan 0.000 0.445 102 I N 0.781 121.309 120.570 -0.071 0.000 2.226 102 I HA -0.141 4.029 4.170 0.000 0.000 0.245 102 I C 2.436 178.545 176.117 -0.014 0.000 1.100 102 I CA 0.902 62.188 61.300 -0.023 0.000 1.374 102 I CB -0.372 37.609 38.000 -0.032 0.000 1.057 102 I HN 0.077 nan 8.210 nan 0.000 0.413 103 V N 0.947 120.820 119.914 -0.068 0.000 2.358 103 V HA -0.272 3.848 4.120 0.000 0.000 0.246 103 V C 2.688 178.796 176.094 0.024 0.000 1.047 103 V CA 1.948 64.226 62.300 -0.036 0.000 1.035 103 V CB -0.941 30.827 31.823 -0.091 0.000 0.658 103 V HN 0.490 nan 8.190 nan 0.000 0.452 104 A N -0.378 122.470 122.820 0.047 0.000 1.902 104 A HA -0.213 4.107 4.320 0.000 0.000 0.217 104 A C 2.398 180.050 177.584 0.114 0.000 1.181 104 A CA 2.470 54.593 52.037 0.144 0.000 0.623 104 A CB -0.889 18.298 19.000 0.311 0.000 0.818 104 A HN 0.499 nan 8.150 nan 0.000 0.443 105 T N 0.381 114.989 114.554 0.089 0.000 2.737 105 T HA -0.039 4.311 4.350 0.000 0.000 0.265 105 T C 1.813 176.535 174.700 0.037 0.000 1.038 105 T CA 1.432 63.571 62.100 0.065 0.000 1.144 105 T CB -0.329 68.578 68.868 0.065 0.000 0.866 105 T HN 0.362 nan 8.240 nan 0.000 0.434 106 L N 1.209 122.456 121.223 0.039 0.000 2.109 106 L HA -0.065 4.275 4.340 0.000 0.000 0.207 106 L C 3.052 179.941 176.870 0.032 0.000 1.086 106 L CA 1.535 56.386 54.840 0.019 0.000 0.760 106 L CB -1.048 41.036 42.059 0.042 0.000 0.910 106 L HN 0.437 nan 8.230 nan 0.000 0.437 107 T N -2.883 111.719 114.554 0.079 0.000 2.951 107 T HA -0.002 4.348 4.350 0.000 0.000 0.268 107 T C 1.942 176.674 174.700 0.052 0.000 1.073 107 T CA 0.728 62.929 62.100 0.169 0.000 1.134 107 T CB -0.185 68.836 68.868 0.256 0.000 0.884 107 T HN 0.267 nan 8.240 nan 0.000 0.479 108 A N 2.054 124.858 122.820 -0.026 0.000 1.902 108 A HA 0.296 4.616 4.320 0.000 0.000 0.217 108 A C 2.848 180.230 177.584 -0.338 0.000 1.181 108 A CA 1.882 53.786 52.037 -0.220 0.000 0.623 108 A CB -1.469 17.529 19.000 -0.004 0.000 0.818 108 A HN 0.734 nan 8.150 nan 0.000 0.443 109 A N -0.803 121.930 122.820 -0.145 0.000 1.883 109 A HA -0.215 4.105 4.320 0.000 0.000 0.217 109 A C 2.335 179.864 177.584 -0.091 0.000 1.186 109 A CA 1.811 53.803 52.037 -0.074 0.000 0.624 109 A CB -1.395 17.580 19.000 -0.042 0.000 0.822 109 A HN 0.623 nan 8.150 nan 0.000 0.444 110 C N -1.046 118.210 119.300 -0.073 0.000 2.413 110 C HA 0.001 4.461 4.460 0.000 0.000 0.276 110 C C 3.327 178.197 174.990 -0.200 0.000 1.236 110 C CA 0.837 59.851 59.018 -0.008 0.000 1.735 110 C CB -1.464 26.400 27.740 0.207 0.000 2.031 110 C HN 0.716 nan 8.230 nan 0.000 0.474 111 A N -0.090 122.359 122.820 -0.618 0.000 1.940 111 A HA -0.275 4.045 4.320 0.000 0.000 0.219 111 A C 2.053 179.251 177.584 -0.642 0.000 1.176 111 A CA 1.914 53.314 52.037 -1.063 0.000 0.631 111 A CB -0.578 17.538 19.000 -1.473 0.000 0.814 111 A HN 0.789 nan 8.150 nan 0.000 0.446 112 Q N -2.003 117.426 119.800 -0.617 0.000 2.187 112 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 112 Q C 1.556 177.174 176.000 -0.637 0.000 0.957 112 Q CA 1.255 56.674 55.803 -0.638 0.000 0.857 112 Q CB 0.034 28.289 28.738 -0.805 0.000 0.929 112 Q HN 0.817 nan 8.270 nan 0.000 0.453 113 H N -2.034 116.943 119.070 -0.155 0.000 3.017 113 H HA 0.218 4.774 4.556 0.000 0.000 0.255 113 H C 0.662 175.946 175.328 -0.073 0.000 0.990 113 H CA 0.450 56.434 56.048 -0.106 0.000 1.205 113 H CB 0.995 30.686 29.762 -0.119 0.000 1.460 113 H HN 0.290 nan 8.280 nan 0.000 0.478 114 C N 0.874 120.192 119.300 0.029 0.000 3.421 114 C HA 0.338 4.798 4.460 0.000 0.000 0.194 114 C C -1.694 173.342 174.990 0.078 0.000 1.418 114 C CA -1.433 57.614 59.018 0.048 0.000 1.226 114 C CB 0.986 28.760 27.740 0.058 0.000 1.875 114 C HN 0.041 nan 8.230 nan 0.000 0.561 115 P HA -0.103 nan 4.420 nan 0.000 0.222 115 P C 1.033 178.455 177.300 0.203 0.000 1.147 115 P CA 1.701 64.856 63.100 0.091 0.000 0.790 115 P CB 0.294 31.986 31.700 -0.012 0.000 0.780 116 E N -0.599 119.673 120.200 0.120 0.000 2.474 116 E HA 0.237 4.587 4.350 0.000 0.000 0.195 116 E C 0.746 177.404 176.600 0.096 0.000 1.039 116 E CA -0.395 56.064 56.400 0.099 0.000 0.881 116 E CB 0.199 29.935 29.700 0.061 0.000 0.970 116 E HN 0.172 nan 8.360 nan 0.000 0.486 117 A N 1.561 124.450 122.820 0.115 0.000 2.466 117 A HA 0.116 4.436 4.320 0.000 0.000 0.238 117 A C 0.549 178.199 177.584 0.110 0.000 1.074 117 A CA -0.029 52.070 52.037 0.104 0.000 0.774 117 A CB 0.175 19.240 19.000 0.109 0.000 1.015 117 A HN 0.077 nan 8.150 nan 0.000 0.498 118 M N 2.472 122.144 119.600 0.119 0.000 2.217 118 M HA 0.200 4.680 4.480 0.000 0.000 0.352 118 M C -0.475 175.930 176.300 0.176 0.000 1.376 118 M CA 0.238 55.652 55.300 0.190 0.000 1.107 118 M CB -0.197 32.526 32.600 0.205 0.000 1.723 118 M HN 0.318 nan 8.290 nan 0.000 0.461 119 I N 4.000 124.670 120.570 0.165 0.000 2.354 119 I HA 0.247 4.417 4.170 0.000 0.000 0.286 119 I C -0.507 175.728 176.117 0.196 0.000 1.007 119 I CA -0.458 60.907 61.300 0.109 0.000 1.167 119 I CB 0.920 38.891 38.000 -0.049 0.000 1.320 119 I HN 0.608 nan 8.210 nan 0.000 0.458 120 C N 6.718 126.125 119.300 0.179 0.000 2.239 120 C HA 0.509 4.969 4.460 0.000 0.000 0.323 120 C C 0.635 175.663 174.990 0.064 0.000 1.205 120 C CA -0.726 58.398 59.018 0.176 0.000 1.584 120 C CB 0.575 28.425 27.740 0.184 0.000 2.201 120 C HN 0.481 nan 8.230 nan 0.000 0.475 121 V N 5.674 125.608 119.914 0.033 0.000 2.383 121 V HA 0.307 4.427 4.120 0.000 0.000 0.275 121 V C 0.696 176.751 176.094 -0.066 0.000 1.036 121 V CA 0.156 62.450 62.300 -0.010 0.000 0.889 121 V CB 1.250 33.069 31.823 -0.006 0.000 0.985 121 V HN 0.849 nan 8.190 nan 0.000 0.459 122 I N 2.890 123.419 120.570 -0.069 0.000 3.172 122 I HA 0.223 4.393 4.170 0.000 0.000 0.278 122 I C 1.662 177.724 176.117 -0.091 0.000 1.174 122 I CA 0.312 61.548 61.300 -0.106 0.000 1.445 122 I CB 0.110 38.060 38.000 -0.084 0.000 1.175 122 I HN 0.682 nan 8.210 nan 0.000 0.447 123 A N 2.438 125.222 122.820 -0.060 0.000 2.584 123 A HA -0.019 4.301 4.320 0.000 0.000 0.239 123 A C 0.036 177.584 177.584 -0.061 0.000 1.043 123 A CA 0.484 52.488 52.037 -0.055 0.000 0.756 123 A CB -0.298 18.670 19.000 -0.055 0.000 0.963 123 A HN 0.336 nan 8.150 nan 0.000 0.511 124 N N 2.207 120.882 118.700 -0.042 0.000 2.493 124 N HA 0.434 5.174 4.740 0.000 0.000 0.275 124 N C -2.705 172.781 175.510 -0.040 0.000 1.186 124 N CA -1.430 51.607 53.050 -0.022 0.000 0.978 124 N CB 0.948 39.444 38.487 0.014 0.000 1.184 124 N HN 0.414 nan 8.380 nan 0.000 0.487 125 P HA 0.085 nan 4.420 nan 0.000 0.281 125 P C 0.916 178.196 177.300 -0.033 0.000 1.286 125 P CA -0.173 62.930 63.100 0.005 0.000 0.772 125 P CB 0.791 32.520 31.700 0.048 0.000 0.862 126 V N 3.515 123.393 119.914 -0.060 0.000 2.380 126 V HA -0.287 3.833 4.120 0.000 0.000 0.251 126 V C 2.074 178.025 176.094 -0.238 0.000 1.063 126 V CA 1.958 64.177 62.300 -0.136 0.000 1.055 126 V CB -1.214 30.492 31.823 -0.195 0.000 0.657 126 V HN 0.497 nan 8.190 nan 0.000 0.455 127 N N -0.086 118.403 118.700 -0.351 0.000 2.334 127 N HA -0.130 4.610 4.740 0.000 0.000 0.187 127 N C 1.915 177.409 175.510 -0.027 0.000 1.016 127 N CA 1.722 54.534 53.050 -0.397 0.000 0.879 127 N CB -0.184 38.140 38.487 -0.273 0.000 0.965 127 N HN 0.454 nan 8.380 nan 0.000 0.438 128 S N -1.382 114.328 115.700 0.017 0.000 2.527 128 S HA 0.010 4.480 4.470 0.000 0.000 0.227 128 S C 1.919 176.547 174.600 0.046 0.000 1.059 128 S CA 0.629 58.894 58.200 0.109 0.000 0.919 128 S CB 0.082 63.459 63.200 0.294 0.000 0.805 128 S HN 0.593 nan 8.310 nan 0.000 0.500 129 T N 0.883 115.428 114.554 -0.014 0.000 2.951 129 T HA 0.110 4.460 4.350 0.000 0.000 0.268 129 T C 1.673 176.347 174.700 -0.043 0.000 1.073 129 T CA 0.477 62.537 62.100 -0.066 0.000 1.134 129 T CB -0.279 68.535 68.868 -0.090 0.000 0.884 129 T HN 0.129 nan 8.240 nan 0.000 0.479 130 I N 2.558 123.123 120.570 -0.008 0.000 2.163 130 I HA 0.035 4.205 4.170 0.000 0.000 0.240 130 I C -0.478 175.494 176.117 -0.241 0.000 1.081 130 I CA 0.520 61.797 61.300 -0.038 0.000 1.353 130 I CB -2.096 35.984 38.000 0.133 0.000 1.054 130 I HN 0.169 nan 8.210 nan 0.000 0.407 131 P HA -0.176 nan 4.420 nan 0.000 0.216 131 P C 2.164 179.368 177.300 -0.160 0.000 1.154 131 P CA 1.595 64.386 63.100 -0.516 0.000 0.865 131 P CB 0.015 31.509 31.700 -0.344 0.000 0.789 132 I N -1.227 119.312 120.570 -0.051 0.000 2.127 132 I HA -0.284 3.886 4.170 0.000 0.000 0.241 132 I C 2.104 178.248 176.117 0.046 0.000 1.075 132 I CA 1.897 63.223 61.300 0.043 0.000 1.334 132 I CB -1.075 36.938 38.000 0.021 0.000 1.040 132 I HN 0.021 nan 8.210 nan 0.000 0.405 133 T N 0.705 115.268 114.554 0.014 0.000 2.684 133 T HA -0.191 4.159 4.350 0.000 0.000 0.267 133 T C 2.015 176.760 174.700 0.074 0.000 1.036 133 T CA 1.501 63.639 62.100 0.062 0.000 1.148 133 T CB -0.398 68.466 68.868 -0.006 0.000 0.863 133 T HN 0.494 nan 8.240 nan 0.000 0.436 134 A N 1.724 124.518 122.820 -0.044 0.000 1.902 134 A HA -0.135 4.185 4.320 0.000 0.000 0.217 134 A C 2.333 179.765 177.584 -0.253 0.000 1.181 134 A CA 1.311 53.227 52.037 -0.201 0.000 0.623 134 A CB -0.406 18.456 19.000 -0.229 0.000 0.818 134 A HN 0.330 nan 8.150 nan 0.000 0.443 135 E N -0.147 119.990 120.200 -0.106 0.000 2.110 135 E HA -0.105 4.245 4.350 0.000 0.000 0.193 135 E C 2.206 178.835 176.600 0.047 0.000 0.988 135 E CA 1.234 57.606 56.400 -0.047 0.000 0.804 135 E CB -0.553 29.148 29.700 0.002 0.000 0.745 135 E HN 0.400 nan 8.360 nan 0.000 0.458 136 V N 0.839 120.836 119.914 0.138 0.000 2.358 136 V HA -0.222 3.898 4.120 0.000 0.000 0.246 136 V C 2.113 178.394 176.094 0.311 0.000 1.047 136 V CA 1.452 63.885 62.300 0.221 0.000 1.035 136 V CB -0.587 31.381 31.823 0.241 0.000 0.658 136 V HN 0.097 nan 8.190 nan 0.000 0.452 137 F N 0.771 120.785 119.950 0.107 0.000 2.126 137 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 137 F C 2.353 178.243 175.800 0.150 0.000 1.096 137 F CA 1.613 59.706 58.000 0.153 0.000 1.255 137 F CB -0.513 38.619 39.000 0.219 0.000 0.997 137 F HN 0.088 nan 8.300 nan 0.000 0.479 138 K N -0.139 120.373 120.400 0.187 0.000 2.057 138 K HA -0.194 4.126 4.320 0.000 0.000 0.207 138 K C 2.345 178.977 176.600 0.054 0.000 1.049 138 K CA 1.522 57.869 56.287 0.100 0.000 0.931 138 K CB -0.352 32.132 32.500 -0.027 0.000 0.714 138 K HN 0.012 nan 8.250 nan 0.000 0.440 139 K N 0.710 121.121 120.400 0.018 0.000 2.113 139 K HA -0.179 4.141 4.320 0.000 0.000 0.208 139 K C 1.394 177.868 176.600 -0.210 0.000 1.047 139 K CA 1.728 57.953 56.287 -0.104 0.000 0.928 139 K CB -0.457 31.952 32.500 -0.151 0.000 0.716 139 K HN 0.449 nan 8.250 nan 0.000 0.446 140 H N -1.817 117.215 119.070 -0.064 0.000 2.539 140 H HA 0.324 4.880 4.556 0.000 0.000 0.269 140 H C 1.330 176.617 175.328 -0.069 0.000 0.980 140 H CA 0.568 56.554 56.048 -0.103 0.000 1.152 140 H CB 0.466 30.103 29.762 -0.208 0.000 1.407 140 H HN 0.560 nan 8.280 nan 0.000 0.564 141 G N 0.796 109.638 108.800 0.070 0.000 2.143 141 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 141 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 141 G C 0.791 175.749 174.900 0.097 0.000 0.991 141 G CA 0.709 45.851 45.100 0.069 0.000 0.689 141 G HN 0.599 nan 8.290 nan 0.000 0.522 142 V N -3.465 116.533 119.914 0.141 0.000 3.078 142 V HA 0.560 4.680 4.120 0.000 0.000 0.344 142 V C 0.487 176.802 176.094 0.368 0.000 1.409 142 V CA -0.709 61.691 62.300 0.166 0.000 1.146 142 V CB -0.292 31.556 31.823 0.041 0.000 1.126 142 V HN 0.621 nan 8.190 nan 0.000 0.513 143 Y N 3.167 123.608 120.300 0.236 0.000 2.537 143 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 143 Y C 0.191 176.158 175.900 0.112 0.000 1.066 143 Y CA -0.504 57.737 58.100 0.235 0.000 1.357 143 Y CB 0.407 38.969 38.460 0.171 0.000 1.175 143 Y HN 0.486 nan 8.280 nan 0.000 0.525 144 N N 8.952 127.468 118.700 -0.306 0.000 2.524 144 N HA 0.315 5.055 4.740 0.000 0.000 0.261 144 N C -2.341 172.740 175.510 -0.714 0.000 0.998 144 N CA -2.468 50.317 53.050 -0.442 0.000 0.915 144 N CB 1.779 40.161 38.487 -0.174 0.000 1.187 144 N HN 0.349 nan 8.380 nan 0.000 0.507 145 P HA -0.008 nan 4.420 nan 0.000 0.234 145 P C -0.030 177.027 177.300 -0.404 0.000 1.167 145 P CA 0.835 63.537 63.100 -0.663 0.000 0.763 145 P CB 0.275 31.696 31.700 -0.465 0.000 0.835 146 N N 0.129 118.630 118.700 -0.332 0.000 2.461 146 N HA 0.021 4.761 4.740 0.000 0.000 0.188 146 N C 1.092 176.420 175.510 -0.303 0.000 1.134 146 N CA 0.319 53.221 53.050 -0.248 0.000 0.878 146 N CB -0.009 38.403 38.487 -0.124 0.000 0.972 146 N HN 0.198 nan 8.380 nan 0.000 0.456 147 K N 0.290 120.457 120.400 -0.388 0.000 2.501 147 K HA 0.290 4.610 4.320 0.000 0.000 0.204 147 K C -0.579 175.771 176.600 -0.417 0.000 1.067 147 K CA 0.025 56.148 56.287 -0.274 0.000 1.060 147 K CB 1.248 33.705 32.500 -0.072 0.000 0.873 147 K HN 0.064 nan 8.250 nan 0.000 0.540 148 I N 1.288 121.451 120.570 -0.679 0.000 2.389 148 I HA 0.360 4.530 4.170 0.000 0.000 0.288 148 I C -1.069 174.707 176.117 -0.568 0.000 0.999 148 I CA -0.837 60.197 61.300 -0.444 0.000 1.129 148 I CB 1.024 38.865 38.000 -0.265 0.000 1.288 148 I HN -0.153 nan 8.210 nan 0.000 0.444 149 F N 3.628 123.597 119.950 0.032 0.000 2.536 149 F HA 0.511 5.038 4.527 0.000 0.000 0.322 149 F C 0.698 176.481 175.800 -0.027 0.000 1.144 149 F CA -0.842 57.185 58.000 0.045 0.000 0.924 149 F CB 1.995 41.095 39.000 0.167 0.000 1.181 149 F HN 0.385 nan 8.300 nan 0.000 0.438 150 G N 2.506 111.406 108.800 0.166 0.000 2.338 150 G HA2 0.452 4.412 3.960 0.000 0.000 0.295 150 G HA3 0.452 4.412 3.960 0.000 0.000 0.295 150 G C -0.664 174.167 174.900 -0.114 0.000 1.132 150 G CA -0.444 44.710 45.100 0.090 0.000 0.922 150 G HN 0.468 nan 8.290 nan 0.000 0.427 151 V N 3.409 123.162 119.914 -0.269 0.000 2.397 151 V HA 0.149 4.269 4.120 0.000 0.000 0.262 151 V C 1.437 177.269 176.094 -0.437 0.000 1.047 151 V CA 0.602 62.607 62.300 -0.492 0.000 1.003 151 V CB 0.489 32.041 31.823 -0.452 0.000 1.037 151 V HN 0.932 nan 8.190 nan 0.000 0.480 152 T N -0.766 113.562 114.554 -0.377 0.000 3.092 152 T HA -0.020 4.330 4.350 0.000 0.000 0.258 152 T C 1.471 176.062 174.700 -0.182 0.000 1.031 152 T CA 0.338 62.270 62.100 -0.282 0.000 0.925 152 T CB 0.079 68.878 68.868 -0.116 0.000 1.036 152 T HN 0.519 nan 8.240 nan 0.000 0.544 153 T N 2.492 116.917 114.554 -0.215 0.000 2.803 153 T HA -0.038 4.312 4.350 0.000 0.000 0.269 153 T C 1.623 176.298 174.700 -0.043 0.000 1.052 153 T CA 1.037 63.080 62.100 -0.095 0.000 1.136 153 T CB -0.429 68.397 68.868 -0.069 0.000 0.864 153 T HN 0.241 nan 8.240 nan 0.000 0.467 154 L N 1.723 122.909 121.223 -0.062 0.000 2.127 154 L HA -0.102 4.238 4.340 0.000 0.000 0.211 154 L C 1.784 178.649 176.870 -0.008 0.000 1.089 154 L CA 1.752 56.585 54.840 -0.011 0.000 0.757 154 L CB -0.693 41.366 42.059 -0.001 0.000 0.899 154 L HN 0.115 nan 8.230 nan 0.000 0.434 155 D N -0.530 119.879 120.400 0.015 0.000 2.117 155 D HA -0.185 4.455 4.640 0.000 0.000 0.197 155 D C 2.229 178.510 176.300 -0.030 0.000 0.987 155 D CA 1.559 55.568 54.000 0.015 0.000 0.829 155 D CB -0.064 40.771 40.800 0.057 0.000 0.961 155 D HN 0.333 nan 8.370 nan 0.000 0.460 156 I N 0.571 121.132 120.570 -0.015 0.000 2.202 156 I HA -0.206 3.964 4.170 0.000 0.000 0.242 156 I C 2.576 178.672 176.117 -0.035 0.000 1.091 156 I CA 0.604 61.899 61.300 -0.008 0.000 1.368 156 I CB -0.551 37.462 38.000 0.022 0.000 1.058 156 I HN -0.144 nan 8.210 nan 0.000 0.410 157 V N 0.568 120.469 119.914 -0.021 0.000 2.282 157 V HA -0.349 3.771 4.120 0.000 0.000 0.249 157 V C 2.658 178.639 176.094 -0.189 0.000 1.057 157 V CA 2.078 64.359 62.300 -0.030 0.000 1.032 157 V CB -0.788 31.073 31.823 0.063 0.000 0.645 157 V HN 0.362 nan 8.190 nan 0.000 0.447 158 R N -0.085 120.240 120.500 -0.291 0.000 2.083 158 R HA -0.146 4.194 4.340 0.000 0.000 0.237 158 R C 2.473 178.279 176.300 -0.824 0.000 1.137 158 R CA 1.592 57.271 56.100 -0.702 0.000 0.951 158 R CB -0.723 29.241 30.300 -0.561 0.000 0.851 158 R HN 0.548 nan 8.270 nan 0.000 0.434 159 A N 1.642 124.250 122.820 -0.352 0.000 1.883 159 A HA -0.224 4.096 4.320 0.000 0.000 0.217 159 A C 1.762 179.295 177.584 -0.084 0.000 1.186 159 A CA 1.786 53.743 52.037 -0.134 0.000 0.624 159 A CB -0.577 18.409 19.000 -0.024 0.000 0.822 159 A HN 0.278 nan 8.150 nan 0.000 0.444 160 N N -0.219 118.429 118.700 -0.086 0.000 2.069 160 N HA -0.114 4.626 4.740 0.000 0.000 0.191 160 N C 1.770 177.262 175.510 -0.031 0.000 1.031 160 N CA 2.001 55.035 53.050 -0.025 0.000 0.852 160 N CB -1.015 37.465 38.487 -0.013 0.000 1.018 160 N HN 0.507 nan 8.380 nan 0.000 0.423 161 T N 1.259 115.734 114.554 -0.131 0.000 2.708 161 T HA -0.057 4.293 4.350 0.000 0.000 0.266 161 T C 1.580 176.339 174.700 0.098 0.000 1.037 161 T CA 0.933 62.984 62.100 -0.081 0.000 1.146 161 T CB -0.279 68.475 68.868 -0.190 0.000 0.865 161 T HN 0.083 nan 8.240 nan 0.000 0.435 162 F N 0.993 120.952 119.950 0.015 0.000 2.113 162 F HA 0.015 4.542 4.527 0.000 0.000 0.297 162 F C 2.542 178.364 175.800 0.037 0.000 1.103 162 F CA -0.385 57.621 58.000 0.010 0.000 1.248 162 F CB -1.563 37.427 39.000 -0.016 0.000 0.999 162 F HN -0.028 nan 8.300 nan 0.000 0.475 163 V N 0.387 120.444 119.914 0.238 0.000 2.287 163 V HA -0.307 3.813 4.120 0.000 0.000 0.248 163 V C 2.698 178.924 176.094 0.220 0.000 1.053 163 V CA 1.854 64.301 62.300 0.244 0.000 1.027 163 V CB -1.451 30.504 31.823 0.221 0.000 0.646 163 V HN 0.342 nan 8.190 nan 0.000 0.447 164 A N -0.537 122.372 122.820 0.148 0.000 1.917 164 A HA -0.292 4.028 4.320 0.000 0.000 0.219 164 A C 2.163 179.813 177.584 0.110 0.000 1.182 164 A CA 2.182 54.284 52.037 0.108 0.000 0.633 164 A CB -0.506 18.537 19.000 0.071 0.000 0.819 164 A HN 0.660 nan 8.150 nan 0.000 0.448 165 E N -0.321 119.957 120.200 0.130 0.000 2.047 165 E HA -0.128 4.222 4.350 0.000 0.000 0.191 165 E C 1.979 178.647 176.600 0.114 0.000 0.987 165 E CA 1.164 57.631 56.400 0.112 0.000 0.799 165 E CB -0.293 29.484 29.700 0.127 0.000 0.752 165 E HN 0.625 nan 8.360 nan 0.000 0.449 166 L N 0.646 121.965 121.223 0.160 0.000 2.083 166 L HA -0.172 4.168 4.340 0.000 0.000 0.209 166 L C 2.043 179.007 176.870 0.158 0.000 1.083 166 L CA 0.951 55.906 54.840 0.192 0.000 0.752 166 L CB -0.140 42.123 42.059 0.340 0.000 0.899 166 L HN -0.013 nan 8.230 nan 0.000 0.433 167 K N -0.242 120.240 120.400 0.137 0.000 2.358 167 K HA 0.219 4.539 4.320 0.000 0.000 0.197 167 K C 0.926 177.547 176.600 0.037 0.000 1.025 167 K CA 0.677 56.995 56.287 0.053 0.000 1.104 167 K CB 0.677 33.192 32.500 0.025 0.000 0.855 167 K HN 0.254 nan 8.250 nan 0.000 0.531 168 G N 2.252 111.083 108.800 0.052 0.000 2.272 168 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 168 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 168 G C -0.164 174.754 174.900 0.031 0.000 1.067 168 G CA 0.186 45.307 45.100 0.036 0.000 0.902 168 G HN 0.181 nan 8.290 nan 0.000 0.500 169 L N -0.733 120.514 121.223 0.040 0.000 2.313 169 L HA 0.568 4.908 4.340 0.000 0.000 0.268 169 L C 0.351 177.241 176.870 0.033 0.000 1.010 169 L CA -1.313 53.547 54.840 0.034 0.000 0.814 169 L CB 1.122 43.205 42.059 0.040 0.000 1.304 169 L HN 0.100 nan 8.230 nan 0.000 0.441 170 D N 2.453 122.869 120.400 0.027 0.000 2.358 170 D HA 0.061 4.701 4.640 0.000 0.000 0.258 170 D C -1.540 174.776 176.300 0.028 0.000 1.223 170 D CA -1.703 52.312 54.000 0.025 0.000 0.886 170 D CB 1.299 42.111 40.800 0.021 0.000 1.120 170 D HN 0.211 nan 8.370 nan 0.000 0.482 171 P HA -0.143 nan 4.420 nan 0.000 0.221 171 P C 0.971 178.287 177.300 0.027 0.000 1.145 171 P CA 0.719 63.833 63.100 0.023 0.000 0.795 171 P CB 0.141 31.844 31.700 0.005 0.000 0.775 172 A N 0.384 123.221 122.820 0.028 0.000 2.019 172 A HA -0.134 4.186 4.320 0.000 0.000 0.219 172 A C 2.120 179.726 177.584 0.038 0.000 1.164 172 A CA 1.169 53.228 52.037 0.038 0.000 0.644 172 A CB -0.705 18.316 19.000 0.035 0.000 0.805 172 A HN 0.032 nan 8.150 nan 0.000 0.449 173 R N -0.728 119.793 120.500 0.034 0.000 2.359 173 R HA 0.247 4.587 4.340 0.000 0.000 0.231 173 R C -0.631 175.691 176.300 0.038 0.000 0.913 173 R CA 0.147 56.267 56.100 0.033 0.000 1.075 173 R CB 0.030 30.347 30.300 0.028 0.000 1.087 173 R HN 0.310 nan 8.270 nan 0.000 0.515 174 V N 1.904 121.844 119.914 0.042 0.000 2.459 174 V HA 0.317 4.437 4.120 0.000 0.000 0.295 174 V C -0.016 176.108 176.094 0.050 0.000 1.029 174 V CA -0.982 61.348 62.300 0.050 0.000 0.874 174 V CB 2.198 34.054 31.823 0.056 0.000 0.985 174 V HN 0.158 nan 8.190 nan 0.000 0.438 175 N N 3.717 122.449 118.700 0.053 0.000 2.519 175 N HA 0.435 5.175 4.740 0.000 0.000 0.286 175 N C -1.778 173.768 175.510 0.059 0.000 1.079 175 N CA -0.222 52.859 53.050 0.053 0.000 0.878 175 N CB 2.241 40.758 38.487 0.050 0.000 1.375 175 N HN 0.396 nan 8.380 nan 0.000 0.514 176 V N 4.754 124.702 119.914 0.056 0.000 2.357 176 V HA 0.420 4.540 4.120 0.000 0.000 0.284 176 V C -2.153 173.975 176.094 0.056 0.000 1.018 176 V CA -1.694 60.643 62.300 0.062 0.000 0.841 176 V CB 1.323 33.182 31.823 0.061 0.000 0.991 176 V HN 0.593 nan 8.190 nan 0.000 0.437 177 P HA 0.260 nan 4.420 nan 0.000 0.271 177 P C -0.848 176.484 177.300 0.053 0.000 1.216 177 P CA -0.015 63.121 63.100 0.061 0.000 0.771 177 P CB 0.846 32.588 31.700 0.069 0.000 0.864 178 V N 4.961 124.900 119.914 0.042 0.000 2.531 178 V HA 0.523 4.643 4.120 0.000 0.000 0.301 178 V C 0.441 176.541 176.094 0.010 0.000 1.034 178 V CA -0.571 61.743 62.300 0.024 0.000 0.865 178 V CB 1.341 33.173 31.823 0.014 0.000 0.995 178 V HN 0.471 nan 8.190 nan 0.000 0.424 179 I N 1.460 122.020 120.570 -0.016 0.000 3.264 179 I HA 1.073 5.243 4.170 0.000 0.000 0.309 179 I C 0.692 176.656 176.117 -0.254 0.000 1.099 179 I CA -0.033 61.221 61.300 -0.077 0.000 0.989 179 I CB 2.193 40.225 38.000 0.052 0.000 1.250 179 I HN 0.899 nan 8.210 nan 0.000 0.478 180 G N 1.168 109.533 108.800 -0.724 0.000 2.848 180 G HA2 0.178 4.138 3.960 0.000 0.000 0.246 180 G HA3 0.178 4.138 3.960 0.000 0.000 0.246 180 G C -0.013 174.583 174.900 -0.507 0.000 1.374 180 G CA -0.054 44.488 45.100 -0.930 0.000 0.982 180 G HN 1.606 nan 8.290 nan 0.000 0.563 181 G N -1.960 106.690 108.800 -0.250 0.000 2.975 181 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 181 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 181 G C -1.057 173.727 174.900 -0.195 0.000 1.334 181 G CA 0.530 45.474 45.100 -0.259 0.000 0.843 181 G HN 1.365 nan 8.290 nan 0.000 0.548 182 H N -0.585 118.260 119.070 -0.375 0.000 2.355 182 H HA 0.700 5.256 4.556 0.000 0.000 0.232 182 H C -0.288 174.922 175.328 -0.195 0.000 1.422 182 H CA 0.159 56.054 56.048 -0.254 0.000 1.261 182 H CB -0.028 29.573 29.762 -0.268 0.000 1.595 182 H HN 0.725 nan 8.280 nan 0.000 0.529 183 A N 1.274 123.911 122.820 -0.304 0.000 2.511 183 A HA 0.544 4.864 4.320 0.000 0.000 0.292 183 A C 0.859 178.340 177.584 -0.173 0.000 1.045 183 A CA -0.139 51.747 52.037 -0.251 0.000 0.870 183 A CB 0.098 18.997 19.000 -0.170 0.000 1.361 183 A HN 0.983 nan 8.150 nan 0.000 0.396 184 G N 2.527 111.231 108.800 -0.159 0.000 2.622 184 G HA2 -0.348 3.612 3.960 0.000 0.000 0.307 184 G HA3 -0.348 3.612 3.960 0.000 0.000 0.307 184 G C 0.896 175.745 174.900 -0.085 0.000 1.226 184 G CA 0.945 45.984 45.100 -0.101 0.000 0.997 184 G HN 1.082 nan 8.290 nan 0.000 0.551 185 K N 1.344 121.706 120.400 -0.064 0.000 2.525 185 K HA 0.115 4.435 4.320 0.000 0.000 0.192 185 K C 2.620 179.185 176.600 -0.059 0.000 1.029 185 K CA 1.290 57.545 56.287 -0.054 0.000 1.029 185 K CB -0.111 32.366 32.500 -0.039 0.000 0.814 185 K HN 0.662 nan 8.250 nan 0.000 0.503 186 T N -1.214 113.297 114.554 -0.071 0.000 3.085 186 T HA 0.052 4.402 4.350 0.000 0.000 0.263 186 T C 0.785 175.422 174.700 -0.105 0.000 1.127 186 T CA 0.138 62.192 62.100 -0.077 0.000 1.103 186 T CB -0.267 68.551 68.868 -0.083 0.000 0.921 186 T HN 0.004 nan 8.240 nan 0.000 0.510 187 I N 2.279 122.788 120.570 -0.101 0.000 2.347 187 I HA 0.306 4.476 4.170 0.000 0.000 0.294 187 I C -0.354 175.725 176.117 -0.063 0.000 1.090 187 I CA -0.324 60.925 61.300 -0.085 0.000 1.314 187 I CB 0.359 38.310 38.000 -0.082 0.000 1.423 187 I HN 0.201 nan 8.210 nan 0.000 0.503 188 I N 9.215 129.748 120.570 -0.062 0.000 2.412 188 I HA 0.275 4.445 4.170 0.000 0.000 0.279 188 I C -2.300 173.808 176.117 -0.015 0.000 1.063 188 I CA -1.949 59.322 61.300 -0.049 0.000 1.193 188 I CB 0.766 38.739 38.000 -0.045 0.000 1.370 188 I HN 0.273 nan 8.210 nan 0.000 0.479 189 P HA 0.162 nan 4.420 nan 0.000 0.276 189 P C -0.323 177.010 177.300 0.056 0.000 1.253 189 P CA -0.083 63.038 63.100 0.035 0.000 0.766 189 P CB 0.678 32.407 31.700 0.048 0.000 0.845 190 L N 4.944 126.206 121.223 0.064 0.000 2.466 190 L HA 0.150 4.490 4.340 0.000 0.000 0.248 190 L C 1.555 178.487 176.870 0.102 0.000 1.240 190 L CA -0.555 54.334 54.840 0.082 0.000 1.180 190 L CB -0.229 41.876 42.059 0.077 0.000 1.413 190 L HN 0.304 nan 8.230 nan 0.000 0.406 191 I N 0.197 120.843 120.570 0.127 0.000 2.335 191 I HA -0.248 3.922 4.170 0.000 0.000 0.251 191 I C 2.629 178.840 176.117 0.157 0.000 1.129 191 I CA 1.507 62.900 61.300 0.154 0.000 1.402 191 I CB -1.090 37.018 38.000 0.181 0.000 1.069 191 I HN 0.619 nan 8.210 nan 0.000 0.424 192 S N 0.644 116.430 115.700 0.144 0.000 2.442 192 S HA -0.180 4.290 4.470 0.000 0.000 0.236 192 S C 1.580 176.237 174.600 0.095 0.000 1.007 192 S CA 0.755 59.027 58.200 0.121 0.000 0.965 192 S CB -0.439 62.830 63.200 0.114 0.000 0.773 192 S HN 0.620 nan 8.310 nan 0.000 0.504 193 Q N -0.044 119.811 119.800 0.092 0.000 2.220 193 Q HA 0.286 4.626 4.340 0.000 0.000 0.205 193 Q C 0.176 176.222 176.000 0.076 0.000 0.865 193 Q CA -0.402 55.447 55.803 0.077 0.000 0.960 193 Q CB 0.340 29.122 28.738 0.073 0.000 1.097 193 Q HN 0.632 nan 8.270 nan 0.000 0.493 194 C N 2.584 121.938 119.300 0.090 0.000 2.662 194 C HA 0.251 4.711 4.460 0.000 0.000 0.420 194 C C 0.974 176.006 174.990 0.071 0.000 1.314 194 C CA 0.049 59.121 59.018 0.089 0.000 1.963 194 C CB -0.095 27.718 27.740 0.121 0.000 2.686 194 C HN 0.451 nan 8.230 nan 0.000 0.609 195 T N 5.613 120.205 114.554 0.062 0.000 2.792 195 T HA 0.635 4.985 4.350 0.000 0.000 0.280 195 T C -2.503 172.227 174.700 0.050 0.000 0.990 195 T CA -1.349 60.781 62.100 0.050 0.000 0.960 195 T CB 1.559 70.452 68.868 0.042 0.000 0.939 195 T HN 0.688 nan 8.240 nan 0.000 0.439 196 P HA 0.187 nan 4.420 nan 0.000 0.274 196 P C -0.164 177.158 177.300 0.036 0.000 1.256 196 P CA -0.492 62.627 63.100 0.033 0.000 0.795 196 P CB 0.614 32.327 31.700 0.022 0.000 1.038 197 K N 0.747 121.162 120.400 0.025 0.000 2.412 197 K HA 0.290 4.610 4.320 0.000 0.000 0.281 197 K C -0.254 176.346 176.600 -0.001 0.000 1.027 197 K CA -0.335 55.967 56.287 0.024 0.000 0.989 197 K CB -0.989 31.522 32.500 0.017 0.000 0.935 197 K HN 0.396 nan 8.250 nan 0.000 0.475 198 V N 0.595 120.512 119.914 0.004 0.000 2.656 198 V HA 0.639 4.759 4.120 0.000 0.000 0.307 198 V C -1.099 174.914 176.094 -0.136 0.000 1.051 198 V CA -1.021 61.222 62.300 -0.095 0.000 0.893 198 V CB 2.316 34.115 31.823 -0.040 0.000 0.999 198 V HN 0.852 nan 8.190 nan 0.000 0.426 199 D N 3.923 124.141 120.400 -0.303 0.000 2.408 199 D HA 0.610 5.250 4.640 0.000 0.000 0.243 199 D C -1.135 174.916 176.300 -0.414 0.000 1.075 199 D CA 0.241 54.111 54.000 -0.217 0.000 0.832 199 D CB 1.879 42.604 40.800 -0.125 0.000 1.162 199 D HN 0.513 nan 8.370 nan 0.000 0.515 200 F N 1.853 121.803 119.950 0.001 0.000 2.508 200 F HA 0.385 4.912 4.527 0.000 0.000 0.325 200 F C -1.756 174.026 175.800 -0.030 0.000 1.090 200 F CA -1.998 55.996 58.000 -0.011 0.000 0.945 200 F CB 1.314 40.309 39.000 -0.008 0.000 1.156 200 F HN 0.017 nan 8.300 nan 0.000 0.463 201 P HA 0.083 nan 4.420 nan 0.000 0.272 201 P C 0.286 177.599 177.300 0.023 0.000 1.223 201 P CA -0.283 62.850 63.100 0.055 0.000 0.784 201 P CB 0.859 32.581 31.700 0.036 0.000 0.923 202 Q N 1.954 121.727 119.800 -0.046 0.000 2.096 202 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 202 Q C 1.299 177.214 176.000 -0.141 0.000 0.982 202 Q CA 2.463 58.180 55.803 -0.144 0.000 0.850 202 Q CB -0.837 27.800 28.738 -0.169 0.000 0.901 202 Q HN 0.591 nan 8.270 nan 0.000 0.422 203 D N -0.532 119.822 120.400 -0.076 0.000 2.123 203 D HA -0.236 4.404 4.640 0.000 0.000 0.196 203 D C 1.604 177.867 176.300 -0.060 0.000 0.992 203 D CA 1.745 55.707 54.000 -0.064 0.000 0.833 203 D CB -0.658 40.121 40.800 -0.035 0.000 0.954 203 D HN 0.489 nan 8.370 nan 0.000 0.455 204 Q N -0.690 119.094 119.800 -0.026 0.000 2.119 204 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 204 Q C 2.232 178.150 176.000 -0.136 0.000 0.972 204 Q CA 0.591 56.378 55.803 -0.026 0.000 0.847 204 Q CB -0.162 28.646 28.738 0.117 0.000 0.903 204 Q HN 0.252 nan 8.270 nan 0.000 0.433 205 L N 0.584 121.732 121.223 -0.126 0.000 2.093 205 L HA -0.127 4.213 4.340 0.000 0.000 0.208 205 L C 2.067 178.843 176.870 -0.157 0.000 1.085 205 L CA 1.875 56.597 54.840 -0.197 0.000 0.755 205 L CB -0.671 41.301 42.059 -0.145 0.000 0.904 205 L HN 0.085 nan 8.230 nan 0.000 0.435 206 T N -0.301 114.152 114.554 -0.168 0.000 2.777 206 T HA -0.099 4.251 4.350 0.000 0.000 0.266 206 T C 1.916 176.604 174.700 -0.020 0.000 1.040 206 T CA 1.220 63.284 62.100 -0.060 0.000 1.141 206 T CB -0.463 68.353 68.868 -0.085 0.000 0.868 206 T HN 0.498 nan 8.240 nan 0.000 0.444 207 A N 1.477 124.258 122.820 -0.066 0.000 1.908 207 A HA -0.041 4.279 4.320 0.000 0.000 0.218 207 A C 2.240 179.769 177.584 -0.093 0.000 1.181 207 A CA 1.370 53.365 52.037 -0.071 0.000 0.627 207 A CB -0.840 18.112 19.000 -0.080 0.000 0.818 207 A HN 0.403 nan 8.150 nan 0.000 0.445 208 L N -0.144 120.996 121.223 -0.138 0.000 2.017 208 L HA -0.111 4.229 4.340 0.000 0.000 0.208 208 L C 2.431 179.273 176.870 -0.048 0.000 1.073 208 L CA 2.896 57.642 54.840 -0.157 0.000 0.745 208 L CB -1.248 40.607 42.059 -0.340 0.000 0.894 208 L HN 0.379 nan 8.230 nan 0.000 0.432 209 T N -0.384 114.169 114.554 -0.002 0.000 2.674 209 T HA -0.122 4.228 4.350 0.000 0.000 0.265 209 T C 1.733 176.462 174.700 0.049 0.000 1.039 209 T CA 1.374 63.516 62.100 0.070 0.000 1.150 209 T CB -1.083 67.900 68.868 0.190 0.000 0.864 209 T HN 0.586 nan 8.240 nan 0.000 0.427 210 G N 1.347 110.168 108.800 0.034 0.000 2.440 210 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 210 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 210 G C 1.551 176.448 174.900 -0.005 0.000 1.154 210 G CA 1.109 46.215 45.100 0.010 0.000 0.767 210 G HN 0.480 nan 8.290 nan 0.000 0.552 211 R N 0.200 120.679 120.500 -0.035 0.000 2.083 211 R HA -0.024 4.316 4.340 0.000 0.000 0.237 211 R C 2.535 178.883 176.300 0.080 0.000 1.137 211 R CA 1.511 57.566 56.100 -0.075 0.000 0.951 211 R CB -0.389 29.756 30.300 -0.258 0.000 0.851 211 R HN 0.434 nan 8.270 nan 0.000 0.434 212 I N 0.782 121.455 120.570 0.172 0.000 2.179 212 I HA -0.297 3.873 4.170 0.000 0.000 0.242 212 I C 2.500 178.681 176.117 0.107 0.000 1.088 212 I CA 1.537 62.984 61.300 0.245 0.000 1.357 212 I CB -0.342 37.761 38.000 0.171 0.000 1.051 212 I HN 0.342 nan 8.210 nan 0.000 0.409 213 Q N 0.282 120.109 119.800 0.045 0.000 2.124 213 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 213 Q C 1.519 177.504 176.000 -0.024 0.000 0.977 213 Q CA 1.112 56.910 55.803 -0.010 0.000 0.850 213 Q CB 0.039 28.765 28.738 -0.019 0.000 0.901 213 Q HN 0.422 nan 8.270 nan 0.000 0.429 214 E N -0.504 119.696 120.200 -0.000 0.000 2.481 214 E HA 0.133 4.483 4.350 0.000 0.000 0.198 214 E C 1.430 178.035 176.600 0.009 0.000 1.027 214 E CA 0.333 56.725 56.400 -0.013 0.000 0.900 214 E CB 0.365 30.053 29.700 -0.020 0.000 0.993 214 E HN 0.281 nan 8.360 nan 0.000 0.482 215 A N 1.179 124.035 122.820 0.060 0.000 1.892 215 A HA -0.142 4.178 4.320 0.000 0.000 0.218 215 A C 2.377 180.000 177.584 0.065 0.000 1.188 215 A CA 2.023 54.130 52.037 0.117 0.000 0.631 215 A CB -1.088 18.062 19.000 0.250 0.000 0.822 215 A HN 0.336 nan 8.150 nan 0.000 0.447 216 G N -1.314 107.502 108.800 0.027 0.000 2.418 216 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 216 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 216 G C 1.567 176.467 174.900 0.000 0.000 1.158 216 G CA 1.676 46.782 45.100 0.010 0.000 0.771 216 G HN 0.453 nan 8.290 nan 0.000 0.545 217 T N 0.922 115.467 114.554 -0.015 0.000 2.821 217 T HA -0.040 4.310 4.350 0.000 0.000 0.267 217 T C 2.225 176.922 174.700 -0.006 0.000 1.046 217 T CA 1.283 63.373 62.100 -0.016 0.000 1.139 217 T CB -0.084 68.767 68.868 -0.027 0.000 0.871 217 T HN 0.187 nan 8.240 nan 0.000 0.454 218 E N 0.826 121.026 120.200 0.000 0.000 2.106 218 E HA -0.042 4.308 4.350 0.000 0.000 0.192 218 E C 2.476 179.082 176.600 0.010 0.000 0.984 218 E CA 0.582 56.983 56.400 0.001 0.000 0.806 218 E CB -0.534 29.164 29.700 -0.003 0.000 0.750 218 E HN 0.319 nan 8.360 nan 0.000 0.458 219 V N 0.960 120.887 119.914 0.022 0.000 2.358 219 V HA -0.201 3.919 4.120 0.000 0.000 0.246 219 V C 2.563 178.664 176.094 0.012 0.000 1.047 219 V CA 1.114 63.428 62.300 0.023 0.000 1.035 219 V CB -0.490 31.353 31.823 0.033 0.000 0.658 219 V HN 0.052 nan 8.190 nan 0.000 0.452 220 V N 0.220 120.138 119.914 0.008 0.000 2.252 220 V HA -0.331 3.789 4.120 0.000 0.000 0.249 220 V C 2.698 178.792 176.094 0.000 0.000 1.056 220 V CA 2.585 64.886 62.300 0.003 0.000 1.022 220 V CB -0.896 30.926 31.823 -0.002 0.000 0.641 220 V HN 0.588 nan 8.190 nan 0.000 0.445 221 K N 0.026 120.424 120.400 -0.002 0.000 2.032 221 K HA -0.196 4.124 4.320 0.000 0.000 0.209 221 K C 2.228 178.826 176.600 -0.003 0.000 1.048 221 K CA 1.740 58.025 56.287 -0.004 0.000 0.927 221 K CB -0.979 31.517 32.500 -0.007 0.000 0.712 221 K HN 0.645 nan 8.250 nan 0.000 0.441 222 A N 0.489 123.309 122.820 -0.000 0.000 1.930 222 A HA -0.050 4.270 4.320 0.000 0.000 0.217 222 A C 2.225 179.810 177.584 0.001 0.000 1.175 222 A CA 1.850 53.888 52.037 0.001 0.000 0.627 222 A CB -0.408 18.595 19.000 0.004 0.000 0.815 222 A HN 0.589 nan 8.150 nan 0.000 0.443 223 K N -1.236 119.165 120.400 0.002 0.000 2.366 223 K HA 0.271 4.591 4.320 0.000 0.000 0.198 223 K C 0.756 177.356 176.600 -0.000 0.000 1.044 223 K CA 0.530 56.818 56.287 0.002 0.000 0.973 223 K CB -0.189 32.312 32.500 0.003 0.000 0.767 223 K HN 0.638 nan 8.250 nan 0.000 0.475 224 A N 0.569 123.388 122.820 -0.001 0.000 2.745 224 A HA -0.191 4.129 4.320 0.000 0.000 0.296 224 A C 1.003 178.586 177.584 -0.002 0.000 1.500 224 A CA 1.055 53.090 52.037 -0.002 0.000 0.766 224 A CB -2.250 16.749 19.000 -0.003 0.000 1.030 224 A HN 0.639 nan 8.150 nan 0.000 0.489 225 G N -2.724 106.075 108.800 -0.002 0.000 2.213 225 G HA2 0.179 4.139 3.960 0.000 0.000 0.226 225 G HA3 0.179 4.139 3.960 0.000 0.000 0.226 225 G C 1.101 176.000 174.900 -0.002 0.000 0.992 225 G CA 1.031 46.130 45.100 -0.002 0.000 0.632 225 G HN 2.346 nan 8.290 nan 0.000 0.511 226 A N 0.495 123.314 122.820 -0.002 0.000 2.412 226 A HA 0.688 5.008 4.320 0.000 0.000 0.253 226 A C 1.864 179.447 177.584 -0.002 0.000 1.334 226 A CA 1.606 53.642 52.037 -0.003 0.000 0.929 226 A CB -0.825 18.173 19.000 -0.003 0.000 0.983 226 A HN 2.550 nan 8.150 nan 0.000 0.508 227 G N -0.756 108.044 108.800 -0.001 0.000 2.472 227 G HA2 0.182 4.142 3.960 0.000 0.000 0.205 227 G HA3 0.182 4.142 3.960 0.000 0.000 0.205 227 G C 0.025 174.927 174.900 0.003 0.000 1.270 227 G CA -0.007 45.093 45.100 0.001 0.000 0.974 227 G HN 1.634 nan 8.290 nan 0.000 0.542 228 S N -0.911 114.792 115.700 0.005 0.000 2.874 228 S HA 0.902 5.372 4.470 0.000 0.000 0.318 228 S C 0.481 175.089 174.600 0.013 0.000 1.109 228 S CA 0.551 58.756 58.200 0.010 0.000 0.878 228 S CB 1.185 64.392 63.200 0.011 0.000 1.307 228 S HN 2.517 nan 8.310 nan 0.000 0.592 229 A N 0.975 123.806 122.820 0.020 0.000 2.548 229 A HA 0.468 4.788 4.320 0.000 0.000 0.247 229 A C 1.112 178.707 177.584 0.018 0.000 1.067 229 A CA 0.480 52.530 52.037 0.023 0.000 0.757 229 A CB -0.823 18.196 19.000 0.032 0.000 0.996 229 A HN 1.136 nan 8.150 nan 0.000 0.504 230 T N 0.497 115.061 114.554 0.017 0.000 3.174 230 T HA 0.120 4.470 4.350 0.000 0.000 0.252 230 T C 1.631 176.344 174.700 0.022 0.000 0.984 230 T CA 0.579 62.687 62.100 0.014 0.000 1.113 230 T CB -0.556 68.317 68.868 0.008 0.000 1.088 230 T HN 0.302 nan 8.240 nan 0.000 0.442 231 L N 2.503 123.742 121.223 0.027 0.000 2.044 231 L HA 0.019 4.359 4.340 0.000 0.000 0.205 231 L C 3.160 180.069 176.870 0.065 0.000 1.075 231 L CA 1.685 56.548 54.840 0.039 0.000 0.747 231 L CB -0.778 41.298 42.059 0.028 0.000 0.903 231 L HN 0.482 nan 8.230 nan 0.000 0.435 232 S N -0.602 115.129 115.700 0.052 0.000 2.406 232 S HA -0.192 4.278 4.470 0.000 0.000 0.228 232 S C 1.932 176.594 174.600 0.104 0.000 1.020 232 S CA 0.942 59.186 58.200 0.073 0.000 0.965 232 S CB -0.362 62.852 63.200 0.024 0.000 0.798 232 S HN 0.251 nan 8.310 nan 0.000 0.488 233 M N 2.852 122.484 119.600 0.054 0.000 2.132 233 M HA 0.224 4.704 4.480 0.000 0.000 0.263 233 M C 2.214 178.522 176.300 0.012 0.000 1.065 233 M CA 1.287 56.601 55.300 0.022 0.000 1.122 233 M CB -1.178 31.421 32.600 -0.002 0.000 1.365 233 M HN 0.378 nan 8.290 nan 0.000 0.411 234 A N -0.656 122.180 122.820 0.027 0.000 1.873 234 A HA -0.277 4.043 4.320 0.000 0.000 0.218 234 A C 2.189 179.774 177.584 0.003 0.000 1.193 234 A CA 2.238 54.282 52.037 0.011 0.000 0.629 234 A CB -1.625 17.395 19.000 0.034 0.000 0.826 234 A HN 0.723 nan 8.150 nan 0.000 0.447 235 Y N 0.511 120.795 120.300 -0.028 0.000 2.128 235 Y HA -0.124 4.426 4.550 -0.000 0.000 0.284 235 Y C 2.651 178.527 175.900 -0.040 0.000 1.154 235 Y CA 1.685 59.773 58.100 -0.019 0.000 1.149 235 Y CB -0.607 37.850 38.460 -0.005 0.000 0.976 235 Y HN 0.311 nan 8.280 nan 0.000 0.505 236 A N 0.201 123.008 122.820 -0.022 0.000 1.898 236 A HA -0.063 4.257 4.320 0.000 0.000 0.216 236 A C 2.471 179.960 177.584 -0.158 0.000 1.181 236 A CA 1.690 53.679 52.037 -0.080 0.000 0.620 236 A CB -1.720 17.299 19.000 0.032 0.000 0.819 236 A HN 0.619 nan 8.150 nan 0.000 0.442 237 G N -0.523 108.192 108.800 -0.140 0.000 2.421 237 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 237 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 237 G C 1.762 176.518 174.900 -0.239 0.000 1.171 237 G CA 1.478 46.495 45.100 -0.138 0.000 0.775 237 G HN 0.786 nan 8.290 nan 0.000 0.543 238 A N 0.923 123.523 122.820 -0.368 0.000 1.877 238 A HA -0.053 4.267 4.320 0.000 0.000 0.216 238 A C 2.315 179.345 177.584 -0.923 0.000 1.186 238 A CA 1.983 53.583 52.037 -0.727 0.000 0.620 238 A CB -0.539 18.118 19.000 -0.572 0.000 0.822 238 A HN 0.401 nan 8.150 nan 0.000 0.443 239 R N -1.631 118.531 120.500 -0.563 0.000 2.094 239 R HA -0.214 4.126 4.340 0.000 0.000 0.239 239 R C 1.971 178.150 176.300 -0.203 0.000 1.137 239 R CA 2.190 58.090 56.100 -0.334 0.000 0.943 239 R CB -0.596 29.499 30.300 -0.342 0.000 0.850 239 R HN 0.442 nan 8.270 nan 0.000 0.433 240 F N 0.943 120.709 119.950 -0.306 0.000 2.102 240 F HA -0.176 4.351 4.527 0.000 0.000 0.298 240 F C 2.075 177.712 175.800 -0.273 0.000 1.105 240 F CA 1.602 59.451 58.000 -0.252 0.000 1.239 240 F CB -0.350 38.511 39.000 -0.232 0.000 0.991 240 F HN -0.145 nan 8.300 nan 0.000 0.474 241 V N -0.103 119.641 119.914 -0.284 0.000 2.332 241 V HA -0.318 3.802 4.120 0.000 0.000 0.248 241 V C 2.306 178.263 176.094 -0.229 0.000 1.055 241 V CA 1.875 63.983 62.300 -0.320 0.000 1.038 241 V CB -0.918 30.722 31.823 -0.305 0.000 0.651 241 V HN 0.241 nan 8.190 nan 0.000 0.450 242 F N 0.649 120.493 119.950 -0.176 0.000 2.186 242 F HA -0.093 4.434 4.527 0.000 0.000 0.299 242 F C 2.670 178.355 175.800 -0.191 0.000 1.090 242 F CA 1.131 59.039 58.000 -0.155 0.000 1.307 242 F CB -1.428 37.498 39.000 -0.124 0.000 1.019 242 F HN 0.057 nan 8.300 nan 0.000 0.489 243 S N 0.643 116.294 115.700 -0.081 0.000 2.353 243 S HA -0.178 4.292 4.470 0.000 0.000 0.222 243 S C 2.304 176.737 174.600 -0.279 0.000 1.035 243 S CA 1.150 59.232 58.200 -0.196 0.000 1.025 243 S CB -0.754 62.278 63.200 -0.280 0.000 0.902 243 S HN 0.262 nan 8.310 nan 0.000 0.440 244 L N 1.107 122.049 121.223 -0.468 0.000 1.990 244 L HA -0.170 4.170 4.340 0.000 0.000 0.213 244 L C 2.386 179.139 176.870 -0.196 0.000 1.072 244 L CA 1.249 55.837 54.840 -0.421 0.000 0.755 244 L CB -0.648 41.091 42.059 -0.533 0.000 0.889 244 L HN 0.211 nan 8.230 nan 0.000 0.432 245 V N -0.525 119.317 119.914 -0.119 0.000 2.343 245 V HA -0.306 3.814 4.120 0.000 0.000 0.247 245 V C 2.121 178.191 176.094 -0.041 0.000 1.051 245 V CA 1.897 64.172 62.300 -0.042 0.000 1.036 245 V CB -0.558 31.282 31.823 0.028 0.000 0.654 245 V HN 0.456 nan 8.190 nan 0.000 0.451 246 D N 0.387 120.759 120.400 -0.046 0.000 2.117 246 D HA -0.135 4.505 4.640 0.000 0.000 0.197 246 D C 2.245 178.515 176.300 -0.051 0.000 0.987 246 D CA 1.725 55.697 54.000 -0.046 0.000 0.829 246 D CB -0.289 40.483 40.800 -0.046 0.000 0.961 246 D HN 0.437 nan 8.370 nan 0.000 0.460 247 A N 0.544 123.321 122.820 -0.072 0.000 1.902 247 A HA -0.156 4.164 4.320 0.000 0.000 0.217 247 A C 2.271 179.829 177.584 -0.043 0.000 1.181 247 A CA 1.363 53.363 52.037 -0.062 0.000 0.623 247 A CB -0.561 18.386 19.000 -0.089 0.000 0.818 247 A HN 0.174 nan 8.150 nan 0.000 0.443 248 M N -0.428 119.144 119.600 -0.047 0.000 2.213 248 M HA -0.143 4.337 4.480 0.000 0.000 0.263 248 M C 1.242 177.531 176.300 -0.018 0.000 1.062 248 M CA 1.384 56.668 55.300 -0.026 0.000 1.105 248 M CB -0.469 32.117 32.600 -0.023 0.000 1.385 248 M HN 0.487 nan 8.290 nan 0.000 0.417 249 N N -0.342 118.344 118.700 -0.023 0.000 2.461 249 N HA 0.088 4.828 4.740 0.000 0.000 0.188 249 N C 0.841 176.340 175.510 -0.018 0.000 1.134 249 N CA 0.315 53.354 53.050 -0.019 0.000 0.878 249 N CB 0.261 38.734 38.487 -0.023 0.000 0.972 249 N HN 0.536 nan 8.380 nan 0.000 0.456 250 G N 1.454 110.243 108.800 -0.019 0.000 2.175 250 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 250 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 250 G C 0.092 174.982 174.900 -0.017 0.000 0.982 250 G CA -0.359 44.732 45.100 -0.015 0.000 0.641 250 G HN 0.322 nan 8.290 nan 0.000 0.527 251 K N 1.204 121.590 120.400 -0.023 0.000 2.448 251 K HA 0.276 4.596 4.320 0.000 0.000 0.278 251 K C 0.436 177.025 176.600 -0.019 0.000 1.009 251 K CA 0.214 56.487 56.287 -0.022 0.000 0.995 251 K CB 0.190 32.673 32.500 -0.029 0.000 0.917 251 K HN 0.503 nan 8.250 nan 0.000 0.481 252 E N 1.315 121.507 120.200 -0.014 0.000 2.283 252 E HA 0.216 4.566 4.350 0.000 0.000 0.271 252 E C 0.485 177.080 176.600 -0.008 0.000 1.031 252 E CA 0.007 56.402 56.400 -0.009 0.000 0.868 252 E CB 1.156 30.852 29.700 -0.006 0.000 1.094 252 E HN 0.870 nan 8.360 nan 0.000 0.401 253 G N 1.075 109.873 108.800 -0.004 0.000 2.160 253 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 253 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 253 G C 0.150 175.048 174.900 -0.003 0.000 1.008 253 G CA 0.080 45.180 45.100 0.000 0.000 0.724 253 G HN 0.334 nan 8.290 nan 0.000 0.514 254 V N 0.463 120.368 119.914 -0.014 0.000 2.470 254 V HA 0.472 4.592 4.120 0.000 0.000 0.276 254 V C 0.636 176.719 176.094 -0.018 0.000 1.040 254 V CA -0.305 61.979 62.300 -0.026 0.000 1.008 254 V CB 1.547 33.337 31.823 -0.056 0.000 0.990 254 V HN 0.277 nan 8.190 nan 0.000 0.477 255 V N 5.303 125.215 119.914 -0.003 0.000 2.531 255 V HA 0.586 4.706 4.120 0.000 0.000 0.301 255 V C -0.338 175.778 176.094 0.035 0.000 1.034 255 V CA -0.575 61.739 62.300 0.023 0.000 0.865 255 V CB 1.941 33.786 31.823 0.036 0.000 0.995 255 V HN 0.846 nan 8.190 nan 0.000 0.424 256 E N 1.838 122.079 120.200 0.068 0.000 2.314 256 E HA 0.417 4.767 4.350 0.000 0.000 0.272 256 E C -1.177 175.534 176.600 0.185 0.000 0.884 256 E CA -0.476 56.007 56.400 0.139 0.000 0.753 256 E CB 2.270 32.102 29.700 0.220 0.000 1.213 256 E HN 0.657 nan 8.360 nan 0.000 0.432 257 C N 1.372 120.765 119.300 0.156 0.000 2.601 257 C HA 0.588 5.048 4.460 0.000 0.000 0.409 257 C C 0.909 175.986 174.990 0.145 0.000 1.293 257 C CA -0.080 59.021 59.018 0.138 0.000 2.101 257 C CB 0.024 27.816 27.740 0.086 0.000 2.639 257 C HN 0.564 nan 8.230 nan 0.000 0.592 258 S N 0.920 116.719 115.700 0.165 0.000 2.547 258 S HA 0.523 4.993 4.470 0.000 0.000 0.270 258 S C -1.244 173.475 174.600 0.199 0.000 1.150 258 S CA -0.509 57.772 58.200 0.136 0.000 0.850 258 S CB 0.735 64.100 63.200 0.276 0.000 1.118 258 S HN 0.564 nan 8.310 nan 0.000 0.461 259 F N 5.623 125.580 119.950 0.012 0.000 2.434 259 F HA 0.572 5.099 4.527 0.000 0.000 0.358 259 F C -0.012 175.847 175.800 0.099 0.000 1.136 259 F CA 0.043 58.065 58.000 0.037 0.000 1.157 259 F CB 0.312 39.304 39.000 -0.013 0.000 1.167 259 F HN 0.471 nan 8.300 nan 0.000 0.539 260 V N 2.368 122.144 119.914 -0.229 0.000 3.160 260 V HA 0.557 4.677 4.120 0.000 0.000 0.310 260 V C -0.573 175.441 176.094 -0.133 0.000 1.181 260 V CA -1.638 60.582 62.300 -0.133 0.000 1.047 260 V CB 1.342 33.120 31.823 -0.075 0.000 1.068 260 V HN 0.547 nan 8.190 nan 0.000 0.441 261 K N 1.471 121.842 120.400 -0.048 0.000 2.511 261 K HA 0.466 4.786 4.320 0.000 0.000 0.280 261 K C -0.202 176.265 176.600 -0.221 0.000 1.008 261 K CA 1.291 57.428 56.287 -0.250 0.000 1.050 261 K CB 0.129 32.558 32.500 -0.119 0.000 0.889 261 K HN 1.203 nan 8.250 nan 0.000 0.484 262 S N 3.163 118.699 115.700 -0.273 0.000 2.536 262 S HA 0.371 4.841 4.470 0.000 0.000 0.271 262 S C -1.048 173.456 174.600 -0.161 0.000 1.134 262 S CA -0.713 57.398 58.200 -0.148 0.000 0.897 262 S CB 1.241 64.415 63.200 -0.043 0.000 1.094 262 S HN 0.605 nan 8.310 nan 0.000 0.473 263 Q N 1.655 121.381 119.800 -0.124 0.000 2.135 263 Q HA 0.340 4.680 4.340 0.000 0.000 0.231 263 Q C 0.701 176.621 176.000 -0.133 0.000 0.817 263 Q CA -0.298 55.431 55.803 -0.124 0.000 1.073 263 Q CB 0.778 29.459 28.738 -0.096 0.000 1.176 263 Q HN 0.564 nan 8.270 nan 0.000 0.478 264 E N 0.179 120.282 120.200 -0.162 0.000 2.208 264 E HA -0.034 4.316 4.350 0.000 0.000 0.193 264 E C 0.861 177.297 176.600 -0.273 0.000 0.988 264 E CA 1.247 57.536 56.400 -0.186 0.000 0.828 264 E CB 0.241 29.842 29.700 -0.166 0.000 0.763 264 E HN 0.459 nan 8.360 nan 0.000 0.478 265 T N -2.668 111.670 114.554 -0.360 0.000 2.716 265 T HA 0.244 4.594 4.350 0.000 0.000 0.286 265 T C 0.955 175.526 174.700 -0.216 0.000 1.052 265 T CA -0.435 61.453 62.100 -0.353 0.000 1.024 265 T CB 1.646 70.136 68.868 -0.631 0.000 1.349 265 T HN -0.005 nan 8.240 nan 0.000 0.525 266 E N -0.672 119.438 120.200 -0.150 0.000 2.338 266 E HA 0.017 4.367 4.350 0.000 0.000 0.197 266 E C 0.145 176.713 176.600 -0.054 0.000 1.007 266 E CA 0.226 56.576 56.400 -0.083 0.000 0.849 266 E CB -0.539 29.132 29.700 -0.048 0.000 0.774 266 E HN 0.510 nan 8.360 nan 0.000 0.506 267 C N 2.751 122.022 119.300 -0.047 0.000 2.653 267 C HA 0.088 4.548 4.460 0.000 0.000 0.421 267 C C 2.025 177.006 174.990 -0.016 0.000 1.334 267 C CA 0.156 59.205 59.018 0.051 0.000 1.885 267 C CB 0.434 28.308 27.740 0.223 0.000 2.645 267 C HN 0.528 nan 8.230 nan 0.000 0.601 268 T N -0.827 113.716 114.554 -0.019 0.000 3.055 268 T HA 0.033 4.383 4.350 0.000 0.000 0.265 268 T C -0.015 174.343 174.700 -0.569 0.000 1.111 268 T CA 0.972 62.931 62.100 -0.235 0.000 1.118 268 T CB -0.133 68.613 68.868 -0.204 0.000 0.909 268 T HN 0.689 nan 8.240 nan 0.000 0.501 269 Y N -0.136 120.141 120.300 -0.038 0.000 2.477 269 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 269 Y C -0.904 174.887 175.900 -0.182 0.000 0.981 269 Y CA -2.048 55.877 58.100 -0.293 0.000 1.033 269 Y CB 1.943 40.103 38.460 -0.500 0.000 1.245 269 Y HN 0.136 nan 8.280 nan 0.000 0.455 270 F N 0.660 120.342 119.950 -0.447 0.000 2.704 270 F HA 0.394 4.921 4.527 -0.000 0.000 0.312 270 F C -1.111 174.692 175.800 0.005 0.000 1.108 270 F CA -0.614 57.361 58.000 -0.042 0.000 1.005 270 F CB 1.584 40.589 39.000 0.009 0.000 1.277 270 F HN 0.330 nan 8.300 nan 0.000 0.445 271 S N 2.869 118.538 115.700 -0.052 0.000 2.438 271 S HA 0.789 5.259 4.470 0.000 0.000 0.293 271 S C -0.602 174.042 174.600 0.074 0.000 1.141 271 S CA 0.250 58.485 58.200 0.058 0.000 1.080 271 S CB 0.328 63.568 63.200 0.067 0.000 0.978 271 S HN 0.793 nan 8.310 nan 0.000 0.479 272 T N 2.963 117.622 114.554 0.175 0.000 2.841 272 T HA 0.635 4.985 4.350 0.000 0.000 0.296 272 T C -3.307 171.479 174.700 0.142 0.000 1.166 272 T CA -2.143 60.066 62.100 0.181 0.000 1.007 272 T CB 1.032 70.033 68.868 0.222 0.000 1.253 272 T HN 0.265 nan 8.240 nan 0.000 0.511 273 P HA 0.390 nan 4.420 nan 0.000 0.267 273 P C -0.987 176.381 177.300 0.113 0.000 1.205 273 P CA -0.237 62.929 63.100 0.111 0.000 0.765 273 P CB 0.214 31.968 31.700 0.089 0.000 0.828 274 L N 3.290 124.589 121.223 0.126 0.000 2.362 274 L HA 0.432 4.772 4.340 0.000 0.000 0.275 274 L C -0.106 176.819 176.870 0.091 0.000 0.998 274 L CA -1.247 53.669 54.840 0.127 0.000 0.820 274 L CB 1.676 43.854 42.059 0.199 0.000 1.270 274 L HN 0.195 nan 8.230 nan 0.000 0.415 275 L N 4.377 125.641 121.223 0.069 0.000 2.369 275 L HA 0.350 4.690 4.340 0.000 0.000 0.279 275 L C -0.420 176.477 176.870 0.045 0.000 1.108 275 L CA 0.447 55.313 54.840 0.044 0.000 0.852 275 L CB 0.328 42.407 42.059 0.033 0.000 1.169 275 L HN 0.411 nan 8.230 nan 0.000 0.452 276 L N 5.048 126.280 121.223 0.015 0.000 2.379 276 L HA 0.859 5.199 4.340 0.000 0.000 0.269 276 L C 0.724 177.589 176.870 -0.007 0.000 1.084 276 L CA -0.222 54.617 54.840 -0.001 0.000 0.802 276 L CB 1.339 43.343 42.059 -0.091 0.000 1.175 276 L HN 0.782 nan 8.230 nan 0.000 0.448 277 G N 0.228 109.029 108.800 0.001 0.000 2.731 277 G HA2 0.250 4.210 3.960 0.000 0.000 0.309 277 G HA3 0.250 4.210 3.960 0.000 0.000 0.309 277 G C -0.219 174.682 174.900 0.000 0.000 1.273 277 G CA -0.532 44.566 45.100 -0.003 0.000 0.798 277 G HN 0.503 nan 8.290 nan 0.000 0.509 278 K N -0.014 120.387 120.400 0.001 0.000 2.280 278 K HA -0.046 4.274 4.320 0.000 0.000 0.202 278 K C 1.826 178.435 176.600 0.015 0.000 1.047 278 K CA 1.389 57.678 56.287 0.004 0.000 0.942 278 K CB -0.013 32.488 32.500 0.002 0.000 0.739 278 K HN 0.483 nan 8.250 nan 0.000 0.457 279 K N -0.427 119.985 120.400 0.020 0.000 2.372 279 K HA 0.200 4.520 4.320 0.000 0.000 0.200 279 K C 0.818 177.451 176.600 0.054 0.000 1.022 279 K CA 0.396 56.698 56.287 0.026 0.000 1.125 279 K CB 0.851 33.357 32.500 0.010 0.000 0.855 279 K HN 0.115 nan 8.250 nan 0.000 0.524 280 G N 2.235 111.089 108.800 0.089 0.000 2.936 280 G HA2 -0.238 3.722 3.960 0.000 0.000 0.237 280 G HA3 -0.238 3.722 3.960 0.000 0.000 0.237 280 G C -0.412 174.622 174.900 0.224 0.000 1.403 280 G CA -0.313 44.916 45.100 0.216 0.000 1.011 280 G HN 0.193 nan 8.290 nan 0.000 0.568 281 I N 2.320 123.030 120.570 0.233 0.000 2.587 281 I HA 0.225 4.395 4.170 0.000 0.000 0.284 281 I C 1.429 177.586 176.117 0.066 0.000 1.134 281 I CA 0.493 61.883 61.300 0.151 0.000 1.410 281 I CB 1.384 39.433 38.000 0.082 0.000 1.392 281 I HN 0.678 nan 8.210 nan 0.000 0.545 282 E N 5.236 125.470 120.200 0.057 0.000 2.099 282 E HA 0.029 4.379 4.350 0.000 0.000 0.191 282 E C 0.008 176.622 176.600 0.023 0.000 0.962 282 E CA 0.990 57.408 56.400 0.030 0.000 0.826 282 E CB 0.411 30.125 29.700 0.024 0.000 0.788 282 E HN 0.437 nan 8.360 nan 0.000 0.461 283 K N 0.172 120.592 120.400 0.033 0.000 2.535 283 K HA 0.310 4.630 4.320 0.000 0.000 0.251 283 K C -1.694 174.932 176.600 0.042 0.000 0.942 283 K CA -0.652 55.652 56.287 0.028 0.000 0.798 283 K CB 1.149 33.663 32.500 0.022 0.000 1.267 283 K HN -0.054 nan 8.250 nan 0.000 0.434 284 N N 5.079 123.799 118.700 0.034 0.000 2.411 284 N HA 0.128 4.868 4.740 0.000 0.000 0.259 284 N C 0.268 175.804 175.510 0.044 0.000 1.103 284 N CA 0.029 53.108 53.050 0.047 0.000 0.954 284 N CB 0.557 39.063 38.487 0.032 0.000 1.085 284 N HN 0.741 nan 8.380 nan 0.000 0.485 285 L N 2.653 123.911 121.223 0.058 0.000 2.554 285 L HA 0.190 4.530 4.340 0.000 0.000 0.226 285 L C 1.436 178.338 176.870 0.052 0.000 1.137 285 L CA 0.289 55.159 54.840 0.051 0.000 0.863 285 L CB -0.919 41.174 42.059 0.056 0.000 0.985 285 L HN 0.774 nan 8.230 nan 0.000 0.451 286 G N 0.343 109.181 108.800 0.064 0.000 2.782 286 G HA2 -0.277 3.683 3.960 0.000 0.000 0.228 286 G HA3 -0.277 3.683 3.960 0.000 0.000 0.228 286 G C 0.327 175.278 174.900 0.085 0.000 1.372 286 G CA -0.131 45.005 45.100 0.060 0.000 0.862 286 G HN 0.065 nan 8.290 nan 0.000 0.547 287 I N 1.735 122.351 120.570 0.076 0.000 2.406 287 I HA 0.304 4.474 4.170 0.000 0.000 0.249 287 I C 2.122 178.283 176.117 0.074 0.000 1.122 287 I CA 1.874 63.234 61.300 0.100 0.000 1.431 287 I CB -0.795 37.257 38.000 0.087 0.000 1.087 287 I HN 1.972 nan 8.210 nan 0.000 0.424 288 G N 0.579 109.409 108.800 0.051 0.000 2.642 288 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 288 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 288 G C -0.266 174.659 174.900 0.042 0.000 1.338 288 G CA -0.522 44.605 45.100 0.044 0.000 0.883 288 G HN 0.099 nan 8.290 nan 0.000 0.570 289 K N -0.071 120.354 120.400 0.042 0.000 2.297 289 K HA 0.610 4.930 4.320 0.000 0.000 0.286 289 K C 0.699 177.330 176.600 0.051 0.000 1.053 289 K CA 0.069 56.380 56.287 0.041 0.000 0.940 289 K CB 0.674 33.196 32.500 0.037 0.000 1.019 289 K HN 1.784 nan 8.250 nan 0.000 0.475 290 V N -0.474 119.471 119.914 0.052 0.000 3.001 290 V HA 0.742 4.862 4.120 0.000 0.000 0.314 290 V C 0.301 176.436 176.094 0.069 0.000 1.099 290 V CA -1.024 61.313 62.300 0.063 0.000 0.989 290 V CB 1.952 33.810 31.823 0.058 0.000 1.040 290 V HN 0.852 nan 8.190 nan 0.000 0.434 291 S N 1.364 117.119 115.700 0.091 0.000 2.614 291 S HA 0.241 4.711 4.470 0.000 0.000 0.265 291 S C 1.178 175.843 174.600 0.109 0.000 1.303 291 S CA 0.341 58.608 58.200 0.112 0.000 1.000 291 S CB 1.005 64.303 63.200 0.163 0.000 0.935 291 S HN 1.010 nan 8.310 nan 0.000 0.551 292 S N 0.587 116.356 115.700 0.115 0.000 2.374 292 S HA -0.117 4.353 4.470 0.000 0.000 0.227 292 S C 1.270 175.959 174.600 0.147 0.000 1.037 292 S CA 1.615 59.881 58.200 0.110 0.000 1.024 292 S CB -0.847 62.417 63.200 0.106 0.000 0.861 292 S HN 0.713 nan 8.310 nan 0.000 0.456 293 F N 2.325 122.295 119.950 0.033 0.000 2.102 293 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 293 F C 2.111 177.933 175.800 0.037 0.000 1.105 293 F CA 1.546 59.566 58.000 0.032 0.000 1.239 293 F CB -0.545 38.474 39.000 0.033 0.000 0.991 293 F HN 0.195 nan 8.300 nan 0.000 0.474 294 E N -0.368 119.786 120.200 -0.076 0.000 2.072 294 E HA -0.237 4.113 4.350 0.000 0.000 0.191 294 E C 2.054 178.598 176.600 -0.094 0.000 0.985 294 E CA 1.245 57.554 56.400 -0.152 0.000 0.801 294 E CB -0.232 29.471 29.700 0.005 0.000 0.750 294 E HN 0.353 nan 8.360 nan 0.000 0.452 295 E N 1.523 121.710 120.200 -0.021 0.000 2.077 295 E HA -0.225 4.125 4.350 0.000 0.000 0.193 295 E C 1.852 178.439 176.600 -0.021 0.000 0.989 295 E CA 1.460 57.858 56.400 -0.002 0.000 0.800 295 E CB -0.013 29.700 29.700 0.020 0.000 0.746 295 E HN 0.071 nan 8.360 nan 0.000 0.452 296 K N -0.464 119.913 120.400 -0.038 0.000 2.097 296 K HA -0.119 4.201 4.320 0.000 0.000 0.206 296 K C 2.162 178.714 176.600 -0.080 0.000 1.049 296 K CA 1.602 57.865 56.287 -0.040 0.000 0.933 296 K CB -0.158 32.337 32.500 -0.008 0.000 0.717 296 K HN 0.169 nan 8.250 nan 0.000 0.442 297 M N 0.448 119.942 119.600 -0.176 0.000 2.108 297 M HA -0.179 4.301 4.480 0.000 0.000 0.261 297 M C 2.051 178.319 176.300 -0.054 0.000 1.066 297 M CA 1.601 56.800 55.300 -0.168 0.000 1.107 297 M CB -0.264 32.163 32.600 -0.287 0.000 1.356 297 M HN 0.209 nan 8.290 nan 0.000 0.406 298 I N -1.055 119.507 120.570 -0.013 0.000 2.202 298 I HA -0.289 3.881 4.170 0.000 0.000 0.242 298 I C 2.719 178.876 176.117 0.067 0.000 1.091 298 I CA 1.311 62.658 61.300 0.078 0.000 1.368 298 I CB -0.568 37.493 38.000 0.102 0.000 1.058 298 I HN 0.306 nan 8.210 nan 0.000 0.410 299 S N 0.837 116.553 115.700 0.027 0.000 2.353 299 S HA -0.250 4.220 4.470 0.000 0.000 0.222 299 S C 1.724 176.338 174.600 0.024 0.000 1.035 299 S CA 2.077 60.289 58.200 0.021 0.000 1.025 299 S CB -0.346 62.859 63.200 0.009 0.000 0.902 299 S HN 0.368 nan 8.310 nan 0.000 0.440 300 D N 0.976 121.382 120.400 0.010 0.000 2.263 300 D HA 0.067 4.707 4.640 0.000 0.000 0.208 300 D C 1.930 178.241 176.300 0.018 0.000 0.971 300 D CA 1.112 55.116 54.000 0.007 0.000 0.867 300 D CB -0.406 40.388 40.800 -0.010 0.000 0.929 300 D HN 0.520 nan 8.370 nan 0.000 0.492 301 A N 0.013 122.854 122.820 0.035 0.000 2.072 301 A HA 0.057 4.377 4.320 0.000 0.000 0.216 301 A C 2.213 179.851 177.584 0.089 0.000 1.156 301 A CA 0.035 52.103 52.037 0.051 0.000 0.701 301 A CB -0.295 18.738 19.000 0.056 0.000 0.816 301 A HN 0.130 nan 8.150 nan 0.000 0.458 302 I N 0.316 120.947 120.570 0.101 0.000 2.163 302 I HA -0.176 3.994 4.170 0.000 0.000 0.243 302 I C -0.582 175.588 176.117 0.089 0.000 1.085 302 I CA 1.421 62.792 61.300 0.118 0.000 1.347 302 I CB -0.922 37.127 38.000 0.082 0.000 1.044 302 I HN 0.209 nan 8.210 nan 0.000 0.408 303 P HA -0.219 nan 4.420 nan 0.000 0.215 303 P C 1.450 178.776 177.300 0.043 0.000 1.157 303 P CA 1.463 64.589 63.100 0.043 0.000 0.868 303 P CB -0.036 31.680 31.700 0.026 0.000 0.788 304 E N -0.195 120.027 120.200 0.036 0.000 2.058 304 E HA -0.180 4.170 4.350 0.000 0.000 0.194 304 E C 1.968 178.596 176.600 0.046 0.000 0.997 304 E CA 1.017 57.431 56.400 0.024 0.000 0.801 304 E CB -0.665 29.038 29.700 0.006 0.000 0.746 304 E HN 0.109 nan 8.360 nan 0.000 0.450 305 L N 0.541 121.816 121.223 0.086 0.000 2.017 305 L HA -0.203 4.137 4.340 0.000 0.000 0.208 305 L C 2.732 179.698 176.870 0.161 0.000 1.073 305 L CA 1.511 56.439 54.840 0.146 0.000 0.745 305 L CB -0.378 41.827 42.059 0.243 0.000 0.894 305 L HN 0.153 nan 8.230 nan 0.000 0.432 306 K N -0.160 120.321 120.400 0.135 0.000 2.044 306 K HA -0.224 4.096 4.320 0.000 0.000 0.210 306 K C 2.164 178.817 176.600 0.087 0.000 1.049 306 K CA 1.612 57.969 56.287 0.116 0.000 0.927 306 K CB -0.298 32.252 32.500 0.083 0.000 0.713 306 K HN 0.313 nan 8.250 nan 0.000 0.443 307 A N 1.045 123.898 122.820 0.055 0.000 1.908 307 A HA -0.176 4.144 4.320 0.000 0.000 0.218 307 A C 2.253 179.844 177.584 0.011 0.000 1.181 307 A CA 2.029 54.079 52.037 0.021 0.000 0.627 307 A CB -0.574 18.426 19.000 -0.001 0.000 0.818 307 A HN 0.208 nan 8.150 nan 0.000 0.445 308 S N -0.240 115.476 115.700 0.026 0.000 2.368 308 S HA -0.101 4.369 4.470 0.000 0.000 0.225 308 S C 1.796 176.440 174.600 0.073 0.000 1.030 308 S CA 1.439 59.652 58.200 0.022 0.000 0.999 308 S CB -0.490 62.722 63.200 0.020 0.000 0.844 308 S HN 0.536 nan 8.310 nan 0.000 0.459 309 I N 1.438 122.085 120.570 0.129 0.000 2.179 309 I HA -0.215 3.955 4.170 0.000 0.000 0.242 309 I C 2.514 178.703 176.117 0.120 0.000 1.088 309 I CA 1.277 62.672 61.300 0.159 0.000 1.357 309 I CB -0.241 37.923 38.000 0.274 0.000 1.051 309 I HN 0.221 nan 8.210 nan 0.000 0.409 310 K N 1.322 121.780 120.400 0.096 0.000 2.097 310 K HA -0.235 4.085 4.320 0.000 0.000 0.206 310 K C 2.227 178.863 176.600 0.060 0.000 1.049 310 K CA 1.400 57.731 56.287 0.074 0.000 0.933 310 K CB -0.016 32.514 32.500 0.050 0.000 0.717 310 K HN 0.117 nan 8.250 nan 0.000 0.442 311 K N -0.254 120.157 120.400 0.017 0.000 2.057 311 K HA -0.118 4.202 4.320 0.000 0.000 0.207 311 K C 2.021 178.707 176.600 0.143 0.000 1.049 311 K CA 1.667 57.917 56.287 -0.062 0.000 0.931 311 K CB -0.309 32.013 32.500 -0.297 0.000 0.714 311 K HN 0.318 nan 8.250 nan 0.000 0.440 312 G N 0.809 109.752 108.800 0.239 0.000 2.402 312 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 312 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 312 G C 1.143 176.205 174.900 0.270 0.000 1.162 312 G CA 0.736 46.045 45.100 0.350 0.000 0.777 312 G HN 0.411 nan 8.290 nan 0.000 0.539 313 E N 0.639 120.937 120.200 0.164 0.000 2.058 313 E HA -0.143 4.207 4.350 0.000 0.000 0.194 313 E C 2.166 178.842 176.600 0.127 0.000 0.997 313 E CA 1.265 57.739 56.400 0.124 0.000 0.801 313 E CB -0.079 29.680 29.700 0.098 0.000 0.746 313 E HN 0.272 nan 8.360 nan 0.000 0.450 314 D N 0.147 120.627 120.400 0.133 0.000 2.144 314 D HA -0.166 4.474 4.640 0.000 0.000 0.199 314 D C 1.658 178.052 176.300 0.157 0.000 0.984 314 D CA 0.729 54.796 54.000 0.112 0.000 0.834 314 D CB -0.348 40.505 40.800 0.088 0.000 0.955 314 D HN 0.141 nan 8.370 nan 0.000 0.465 315 F N 1.445 121.489 119.950 0.157 0.000 2.102 315 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 315 F C 2.107 177.956 175.800 0.083 0.000 1.105 315 F CA 1.008 59.111 58.000 0.172 0.000 1.239 315 F CB -0.256 38.920 39.000 0.293 0.000 0.991 315 F HN -0.218 nan 8.300 nan 0.000 0.474 316 V N 1.165 121.151 119.914 0.121 0.000 2.469 316 V HA -0.322 3.798 4.120 0.000 0.000 0.251 316 V C 2.285 178.293 176.094 -0.143 0.000 1.064 316 V CA 2.190 64.471 62.300 -0.031 0.000 1.066 316 V CB -0.804 31.083 31.823 0.107 0.000 0.667 316 V HN 0.346 nan 8.190 nan 0.000 0.461 317 K N 0.352 120.695 120.400 -0.094 0.000 2.283 317 K HA -0.129 4.191 4.320 0.000 0.000 0.202 317 K C 2.035 178.553 176.600 -0.135 0.000 1.048 317 K CA 1.690 57.923 56.287 -0.090 0.000 0.948 317 K CB -0.369 32.105 32.500 -0.043 0.000 0.742 317 K HN 0.717 nan 8.250 nan 0.000 0.458 318 T N -0.956 113.466 114.554 -0.220 0.000 3.160 318 T HA 0.099 4.449 4.350 0.000 0.000 0.257 318 T C 0.921 175.479 174.700 -0.235 0.000 1.147 318 T CA 0.016 61.987 62.100 -0.215 0.000 1.064 318 T CB -0.265 68.461 68.868 -0.236 0.000 0.949 318 T HN -0.064 nan 8.240 nan 0.000 0.526 319 L N 0.000 121.067 121.223 -0.261 0.000 2.949 319 L HA 0.000 4.340 4.340 0.000 0.000 0.249 319 L CA 0.000 54.724 54.840 -0.194 0.000 0.813 319 L CB 0.000 41.951 42.059 -0.180 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502