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 2f4l_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVVPAQRCVY SFSANXAPVE EVYPGEQVVF ETLDALGXXX XXXXXSKVNP DATA SEQUENCE ATGPVFVNGV KPGDTLKVRI KRIELPRRGX IVTGKGFGVL GDEVEGFHTK DATA SEQUENCE ELEIEKWAVL FDGVRIPIHP XVGVIGVAPQ EGEYPTGTAH RHGGNXDTKE DATA SEQUENCE ITENVTVHLP VFQEGALLAL GDVHATXGDG EVCVSACEVP AKVVVEIDVS DATA SEQUENCE KEEIKWPVVE TNDAYYIIVS LPDIEEALKE VTRETVWFIQ RRKTIPFTDA DATA SEQUENCE YXLASLSVDV GISQLVNPAK TAKARIPKYI FT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.529 176.600 -0.119 0.000 0.988 2 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 2 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 3 V N 2.704 122.548 119.914 -0.117 0.000 2.448 3 V HA 0.418 4.537 4.120 -0.001 0.000 0.295 3 V C -0.486 175.511 176.094 -0.162 0.000 1.025 3 V CA -0.924 61.298 62.300 -0.129 0.000 0.859 3 V CB 1.759 33.535 31.823 -0.077 0.000 0.988 3 V HN 0.475 nan 8.190 nan 0.000 0.431 4 V N 7.437 127.208 119.914 -0.239 0.000 2.318 4 V HA 0.334 4.454 4.120 -0.001 0.000 0.271 4 V C -1.994 174.038 176.094 -0.103 0.000 1.030 4 V CA -1.675 60.494 62.300 -0.218 0.000 0.844 4 V CB 1.223 32.804 31.823 -0.403 0.000 1.015 4 V HN 0.726 nan 8.190 nan 0.000 0.460 5 P HA 0.193 nan 4.420 nan 0.000 0.274 5 P C 0.625 177.924 177.300 -0.001 0.000 1.231 5 P CA -0.252 62.834 63.100 -0.023 0.000 0.790 5 P CB 1.471 33.158 31.700 -0.021 0.000 0.951 6 A N 2.332 125.160 122.820 0.014 0.000 2.019 6 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 6 A C 1.964 179.558 177.584 0.017 0.000 1.164 6 A CA 1.542 53.593 52.037 0.023 0.000 0.644 6 A CB -1.022 17.994 19.000 0.026 0.000 0.805 6 A HN 0.493 nan 8.150 nan 0.000 0.449 7 Q N -0.362 119.448 119.800 0.016 0.000 2.437 7 Q HA 0.024 4.364 4.340 -0.001 0.000 0.210 7 Q C 0.474 176.486 176.000 0.019 0.000 0.972 7 Q CA 0.741 56.558 55.803 0.023 0.000 0.903 7 Q CB -0.085 28.664 28.738 0.019 0.000 0.967 7 Q HN 0.556 nan 8.270 nan 0.000 0.486 8 R N 0.298 120.802 120.500 0.007 0.000 2.233 8 R HA 0.401 4.741 4.340 -0.001 0.000 0.334 8 R C -0.957 175.337 176.300 -0.010 0.000 1.037 8 R CA -0.273 55.828 56.100 0.002 0.000 0.920 8 R CB 0.386 30.683 30.300 -0.005 0.000 1.137 8 R HN 0.271 nan 8.270 nan 0.000 0.492 9 C N -0.344 118.934 119.300 -0.036 0.000 3.336 9 C HA 0.868 5.327 4.460 -0.001 0.000 0.339 9 C C -0.504 174.374 174.990 -0.187 0.000 1.468 9 C CA -0.966 57.977 59.018 -0.126 0.000 1.287 9 C CB 1.068 28.692 27.740 -0.195 0.000 1.682 9 C HN 0.530 nan 8.230 nan 0.000 0.451 10 V N -2.089 117.607 119.914 -0.364 0.000 3.078 10 V HA 0.674 4.794 4.120 -0.001 0.000 0.311 10 V C -1.001 174.710 176.094 -0.638 0.000 1.138 10 V CA -0.648 61.446 62.300 -0.344 0.000 1.007 10 V CB 1.653 33.318 31.823 -0.264 0.000 1.045 10 V HN 0.987 nan 8.190 nan 0.000 0.432 11 Y N 0.097 120.341 120.300 -0.094 0.000 2.557 11 Y HA 0.636 5.185 4.550 -0.001 0.000 0.247 11 Y C 0.912 176.785 175.900 -0.045 0.000 1.164 11 Y CA -0.187 57.880 58.100 -0.056 0.000 1.218 11 Y CB 1.077 39.528 38.460 -0.015 0.000 1.210 11 Y HN 0.680 nan 8.280 nan 0.000 0.529 12 S N -0.351 115.340 115.700 -0.016 0.000 2.536 12 S HA 0.451 4.921 4.470 -0.001 0.000 0.271 12 S C -1.268 173.250 174.600 -0.136 0.000 1.134 12 S CA -0.710 57.502 58.200 0.019 0.000 0.897 12 S CB 0.816 64.063 63.200 0.079 0.000 1.094 12 S HN 0.023 nan 8.310 nan 0.000 0.473 13 F N 2.642 122.660 119.950 0.113 0.000 2.444 13 F HA 0.461 4.988 4.527 -0.001 0.000 0.360 13 F C 1.021 176.831 175.800 0.017 0.000 1.106 13 F CA 0.023 58.057 58.000 0.056 0.000 1.170 13 F CB 0.955 39.977 39.000 0.036 0.000 1.113 13 F HN 0.401 nan 8.300 nan 0.000 0.521 14 S N 2.478 118.265 115.700 0.145 0.000 2.536 14 S HA 0.688 5.158 4.470 -0.001 0.000 0.298 14 S C 0.786 175.439 174.600 0.088 0.000 1.083 14 S CA -0.258 57.998 58.200 0.093 0.000 0.995 14 S CB 1.655 64.892 63.200 0.062 0.000 1.058 14 S HN 0.721 nan 8.310 nan 0.000 0.488 15 A N 3.884 126.742 122.820 0.064 0.000 1.940 15 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 15 A C 1.005 178.635 177.584 0.076 0.000 1.176 15 A CA 1.435 53.511 52.037 0.065 0.000 0.631 15 A CB -0.853 18.173 19.000 0.042 0.000 0.814 15 A HN 0.772 nan 8.150 nan 0.000 0.446 19 P HA 0.422 nan 4.420 nan 0.000 0.274 19 P C 0.678 178.006 177.300 0.047 0.000 1.237 19 P CA 0.066 63.228 63.100 0.104 0.000 0.793 19 P CB 0.871 32.664 31.700 0.155 0.000 0.977 20 V N -2.792 117.146 119.914 0.041 0.000 3.346 20 V HA 0.498 4.618 4.120 -0.001 0.000 0.309 20 V C -0.001 176.085 176.094 -0.013 0.000 1.457 20 V CA 0.024 62.328 62.300 0.007 0.000 1.069 20 V CB -0.505 31.319 31.823 0.002 0.000 0.944 20 V HN 0.541 nan 8.190 nan 0.000 0.449 21 E N 0.818 121.020 120.200 0.003 0.000 2.401 21 E HA 0.457 4.807 4.350 -0.001 0.000 0.283 21 E C -1.139 175.482 176.600 0.035 0.000 1.053 21 E CA 0.320 56.709 56.400 -0.019 0.000 0.842 21 E CB 1.874 31.532 29.700 -0.070 0.000 1.222 21 E HN 0.491 nan 8.360 nan 0.000 0.429 22 E N 1.130 121.338 120.200 0.013 0.000 2.248 22 E HA 0.770 5.119 4.350 -0.001 0.000 0.267 22 E C -0.702 175.898 176.600 0.001 0.000 0.877 22 E CA -0.368 56.078 56.400 0.077 0.000 0.759 22 E CB 1.211 30.944 29.700 0.054 0.000 1.182 22 E HN 1.132 nan 8.360 nan 0.000 0.418 23 V N -0.210 119.737 119.914 0.055 0.000 2.962 23 V HA 0.691 4.811 4.120 -0.001 0.000 0.313 23 V C -1.071 175.091 176.094 0.114 0.000 1.099 23 V CA -1.233 61.059 62.300 -0.013 0.000 0.971 23 V CB 1.292 33.122 31.823 0.012 0.000 1.028 23 V HN 0.850 nan 8.190 nan 0.000 0.430 24 Y N 2.771 123.097 120.300 0.043 0.000 2.301 24 Y HA 0.582 5.131 4.550 -0.001 0.000 0.328 24 Y C -2.034 173.880 175.900 0.024 0.000 1.242 24 Y CA -2.710 55.412 58.100 0.036 0.000 1.323 24 Y CB 0.186 38.662 38.460 0.026 0.000 1.266 24 Y HN 0.504 nan 8.280 nan 0.000 0.527 25 P HA 0.161 nan 4.420 nan 0.000 0.271 25 P C 0.722 178.076 177.300 0.090 0.000 1.216 25 P CA 0.939 64.095 63.100 0.093 0.000 0.776 25 P CB 1.025 32.753 31.700 0.047 0.000 0.881 26 G N 1.344 110.182 108.800 0.063 0.000 2.234 26 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.235 26 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.235 26 G C 0.124 175.059 174.900 0.058 0.000 0.997 26 G CA -0.238 44.896 45.100 0.055 0.000 0.623 26 G HN 0.572 nan 8.290 nan 0.000 0.514 27 E N 0.724 120.965 120.200 0.068 0.000 2.374 27 E HA 0.420 4.770 4.350 -0.001 0.000 0.260 27 E C 0.306 176.926 176.600 0.032 0.000 1.101 27 E CA -0.128 56.298 56.400 0.044 0.000 0.907 27 E CB 0.477 30.191 29.700 0.023 0.000 1.014 27 E HN 0.467 nan 8.360 nan 0.000 0.427 28 Q N 0.807 120.618 119.800 0.019 0.000 2.222 28 Q HA 0.476 4.815 4.340 -0.001 0.000 0.252 28 Q C -1.080 174.920 176.000 0.001 0.000 0.926 28 Q CA -0.617 55.198 55.803 0.021 0.000 0.899 28 Q CB 2.037 30.785 28.738 0.017 0.000 1.250 28 Q HN 0.200 nan 8.270 nan 0.000 0.441 29 V N 1.934 121.857 119.914 0.015 0.000 2.686 29 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 29 V C -0.649 175.435 176.094 -0.018 0.000 1.065 29 V CA -0.855 61.411 62.300 -0.057 0.000 0.894 29 V CB 2.198 33.942 31.823 -0.132 0.000 1.004 29 V HN 0.510 nan 8.190 nan 0.000 0.424 30 V N 4.680 124.546 119.914 -0.081 0.000 2.383 30 V HA 0.461 4.580 4.120 -0.001 0.000 0.275 30 V C -0.582 175.455 176.094 -0.096 0.000 1.036 30 V CA -0.282 62.010 62.300 -0.013 0.000 0.889 30 V CB 0.924 32.737 31.823 -0.016 0.000 0.985 30 V HN 0.635 nan 8.190 nan 0.000 0.459 31 F N 2.742 122.685 119.950 -0.011 0.000 2.404 31 F HA 0.423 4.950 4.527 -0.001 0.000 0.354 31 F C 0.814 176.606 175.800 -0.014 0.000 1.122 31 F CA -0.537 57.456 58.000 -0.011 0.000 1.080 31 F CB 1.075 40.069 39.000 -0.009 0.000 1.131 31 F HN 0.490 nan 8.300 nan 0.000 0.471 32 E N 2.028 122.302 120.200 0.124 0.000 2.167 32 E HA 0.346 4.696 4.350 -0.001 0.000 0.284 32 E C -0.387 176.264 176.600 0.085 0.000 1.016 32 E CA -0.553 55.893 56.400 0.078 0.000 0.817 32 E CB 1.118 30.837 29.700 0.033 0.000 1.080 32 E HN 0.564 nan 8.360 nan 0.000 0.397 33 T N 0.653 115.245 114.554 0.064 0.000 2.856 33 T HA 0.523 4.872 4.350 -0.001 0.000 0.283 33 T C 0.024 174.740 174.700 0.027 0.000 1.008 33 T CA -0.896 61.229 62.100 0.042 0.000 0.997 33 T CB 0.823 69.705 68.868 0.022 0.000 0.992 33 T HN 0.208 nan 8.240 nan 0.000 0.454 34 L N 2.943 124.179 121.223 0.023 0.000 2.439 34 L HA 0.371 4.711 4.340 -0.001 0.000 0.261 34 L C 1.019 177.907 176.870 0.030 0.000 1.153 34 L CA -1.068 53.789 54.840 0.029 0.000 0.808 34 L CB 0.452 42.534 42.059 0.038 0.000 1.126 34 L HN 0.822 nan 8.230 nan 0.000 0.460 35 D N 1.317 121.742 120.400 0.040 0.000 2.362 35 D HA -0.010 4.630 4.640 -0.001 0.000 0.238 35 D C 0.734 177.072 176.300 0.063 0.000 1.212 35 D CA 0.071 54.103 54.000 0.052 0.000 0.902 35 D CB 1.295 42.130 40.800 0.058 0.000 1.180 35 D HN 0.579 nan 8.370 nan 0.000 0.445 36 A N 1.427 124.294 122.820 0.079 0.000 2.067 36 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 36 A C 2.357 179.999 177.584 0.097 0.000 1.158 36 A CA 0.743 52.835 52.037 0.090 0.000 0.661 36 A CB -0.534 18.537 19.000 0.118 0.000 0.801 36 A HN 0.618 nan 8.150 nan 0.000 0.452 37 L N -1.791 119.484 121.223 0.087 0.000 2.341 37 L HA 0.310 4.649 4.340 -0.001 0.000 0.214 37 L C 1.234 178.152 176.870 0.080 0.000 1.115 37 L CA 0.443 55.331 54.840 0.080 0.000 0.820 37 L CB -0.353 41.749 42.059 0.070 0.000 0.944 37 L HN 0.497 nan 8.230 nan 0.000 0.452 48 K N 0.871 121.261 120.400 -0.017 0.000 2.981 48 K HA 0.757 5.077 4.320 -0.001 0.000 0.213 48 K C -0.344 176.198 176.600 -0.097 0.000 1.154 48 K CA 0.045 56.297 56.287 -0.058 0.000 1.111 48 K CB 0.574 33.010 32.500 -0.107 0.000 0.975 48 K HN 0.328 nan 8.250 nan 0.000 0.462 49 V N 1.012 120.955 119.914 0.049 0.000 2.789 49 V HA 0.504 4.624 4.120 -0.001 0.000 0.300 49 V C -1.318 174.931 176.094 0.258 0.000 1.184 49 V CA -1.170 61.258 62.300 0.214 0.000 0.930 49 V CB 2.039 33.965 31.823 0.171 0.000 1.041 49 V HN 0.571 nan 8.190 nan 0.000 0.430 50 N N 4.641 123.542 118.700 0.335 0.000 2.824 50 N HA 0.245 4.984 4.740 -0.001 0.000 0.224 50 N C -3.214 172.311 175.510 0.025 0.000 1.418 50 N CA -0.745 52.404 53.050 0.166 0.000 0.743 50 N CB 2.776 41.354 38.487 0.152 0.000 1.395 50 N HN 0.427 nan 8.380 nan 0.000 0.548 51 P HA 0.303 nan 4.420 nan 0.000 0.281 51 P C -0.967 176.195 177.300 -0.229 0.000 1.252 51 P CA -0.338 62.542 63.100 -0.366 0.000 0.778 51 P CB 1.345 32.891 31.700 -0.256 0.000 0.895 52 A N 3.274 125.917 122.820 -0.295 0.000 2.273 52 A HA 0.512 4.831 4.320 -0.001 0.000 0.315 52 A C 0.322 177.837 177.584 -0.115 0.000 1.256 52 A CA -0.433 51.503 52.037 -0.168 0.000 0.851 52 A CB 0.078 18.962 19.000 -0.194 0.000 1.172 52 A HN 0.460 nan 8.150 nan 0.000 0.508 53 T N 1.849 116.409 114.554 0.011 0.000 2.940 53 T HA 0.521 4.871 4.350 -0.001 0.000 0.309 53 T C 0.947 175.791 174.700 0.238 0.000 1.056 53 T CA 1.169 63.346 62.100 0.128 0.000 1.137 53 T CB 0.672 69.706 68.868 0.277 0.000 0.976 53 T HN 2.091 nan 8.240 nan 0.000 0.547 54 G N 3.611 112.503 108.800 0.154 0.000 2.342 54 G HA2 0.066 4.025 3.960 -0.001 0.000 0.220 54 G HA3 0.066 4.025 3.960 -0.001 0.000 0.220 54 G C -3.233 171.707 174.900 0.066 0.000 1.243 54 G CA -0.955 44.242 45.100 0.163 0.000 1.083 54 G HN 0.685 nan 8.290 nan 0.000 0.500 55 P HA 0.591 nan 4.420 nan 0.000 0.279 55 P C -0.544 176.851 177.300 0.158 0.000 1.252 55 P CA -0.423 62.766 63.100 0.148 0.000 0.811 55 P CB 1.776 33.559 31.700 0.138 0.000 1.035 56 V N 2.583 122.615 119.914 0.196 0.000 2.417 56 V HA 0.265 4.384 4.120 -0.001 0.000 0.291 56 V C -0.023 176.180 176.094 0.182 0.000 1.024 56 V CA -0.581 61.819 62.300 0.167 0.000 0.861 56 V CB 0.763 32.683 31.823 0.161 0.000 0.985 56 V HN 0.430 nan 8.190 nan 0.000 0.436 57 F N 5.413 125.395 119.950 0.052 0.000 2.438 57 F HA 0.497 5.024 4.527 -0.001 0.000 0.356 57 F C 0.096 175.928 175.800 0.053 0.000 1.099 57 F CA -0.021 58.011 58.000 0.052 0.000 1.185 57 F CB 1.021 40.045 39.000 0.039 0.000 1.115 57 F HN 0.270 nan 8.300 nan 0.000 0.526 58 V N 6.045 125.839 119.914 -0.201 0.000 2.347 58 V HA 0.220 4.340 4.120 -0.001 0.000 0.280 58 V C -0.271 175.781 176.094 -0.070 0.000 1.021 58 V CA -1.208 61.064 62.300 -0.047 0.000 0.847 58 V CB 1.091 32.880 31.823 -0.055 0.000 0.990 58 V HN 0.607 nan 8.190 nan 0.000 0.444 59 N N 3.586 122.389 118.700 0.173 0.000 2.411 59 N HA 0.292 5.031 4.740 -0.001 0.000 0.261 59 N C 1.294 176.852 175.510 0.081 0.000 1.248 59 N CA 1.419 54.605 53.050 0.226 0.000 0.885 59 N CB 0.952 39.629 38.487 0.317 0.000 1.062 59 N HN 1.114 nan 8.380 nan 0.000 0.471 60 G N 0.281 109.120 108.800 0.065 0.000 2.225 60 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.254 60 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.254 60 G C 0.069 174.948 174.900 -0.034 0.000 0.988 60 G CA 0.188 45.299 45.100 0.018 0.000 0.625 60 G HN 0.519 nan 8.290 nan 0.000 0.527 61 V N 2.433 122.294 119.914 -0.088 0.000 2.585 61 V HA 0.419 4.539 4.120 -0.001 0.000 0.296 61 V C 0.491 176.515 176.094 -0.117 0.000 1.035 61 V CA 0.265 62.496 62.300 -0.114 0.000 1.084 61 V CB 1.331 33.059 31.823 -0.159 0.000 0.953 61 V HN 0.295 nan 8.190 nan 0.000 0.483 62 K N 5.116 125.464 120.400 -0.087 0.000 2.340 62 K HA 0.522 4.842 4.320 -0.001 0.000 0.244 62 K C -2.777 173.773 176.600 -0.084 0.000 0.973 62 K CA -2.420 53.827 56.287 -0.067 0.000 0.828 62 K CB 1.699 34.176 32.500 -0.039 0.000 1.226 62 K HN 0.216 nan 8.250 nan 0.000 0.437 63 P HA -0.032 nan 4.420 nan 0.000 0.264 63 P C 0.628 177.871 177.300 -0.095 0.000 1.183 63 P CA 1.111 64.165 63.100 -0.077 0.000 0.763 63 P CB 0.282 31.979 31.700 -0.004 0.000 0.807 64 G N 1.399 110.103 108.800 -0.159 0.000 2.176 64 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.253 64 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.253 64 G C 0.088 174.908 174.900 -0.133 0.000 0.979 64 G CA -0.096 44.922 45.100 -0.138 0.000 0.641 64 G HN 0.485 nan 8.290 nan 0.000 0.530 65 D N 0.161 120.476 120.400 -0.142 0.000 2.451 65 D HA 0.626 5.266 4.640 -0.001 0.000 0.259 65 D C 0.417 176.635 176.300 -0.137 0.000 1.201 65 D CA 0.368 54.299 54.000 -0.116 0.000 1.028 65 D CB 0.677 41.419 40.800 -0.098 0.000 1.095 65 D HN 0.034 nan 8.370 nan 0.000 0.539 66 T N 0.853 115.356 114.554 -0.085 0.000 2.786 66 T HA 0.381 4.731 4.350 -0.001 0.000 0.283 66 T C -0.368 174.300 174.700 -0.053 0.000 0.992 66 T CA -0.571 61.493 62.100 -0.059 0.000 0.954 66 T CB 0.865 69.745 68.868 0.020 0.000 0.934 66 T HN 0.085 nan 8.240 nan 0.000 0.440 67 L N 4.074 125.254 121.223 -0.072 0.000 2.349 67 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 67 L C -0.202 176.616 176.870 -0.086 0.000 1.115 67 L CA 0.193 54.991 54.840 -0.070 0.000 0.820 67 L CB 0.270 42.289 42.059 -0.067 0.000 1.135 67 L HN 0.444 nan 8.230 nan 0.000 0.445 68 K N 4.903 125.238 120.400 -0.109 0.000 2.358 68 K HA 0.529 4.848 4.320 -0.001 0.000 0.260 68 K C -1.498 175.024 176.600 -0.130 0.000 0.956 68 K CA -0.744 55.420 56.287 -0.206 0.000 0.834 68 K CB 2.083 34.441 32.500 -0.236 0.000 1.102 68 K HN 0.363 nan 8.250 nan 0.000 0.431 69 V N 3.616 123.453 119.914 -0.128 0.000 2.326 69 V HA 0.307 4.426 4.120 -0.001 0.000 0.281 69 V C -0.099 175.957 176.094 -0.063 0.000 1.015 69 V CA -0.893 61.368 62.300 -0.065 0.000 0.823 69 V CB 1.111 32.901 31.823 -0.055 0.000 1.009 69 V HN 0.640 nan 8.190 nan 0.000 0.436 70 R N 5.322 125.800 120.500 -0.037 0.000 2.221 70 R HA 0.468 4.807 4.340 -0.001 0.000 0.327 70 R C -0.487 175.808 176.300 -0.008 0.000 1.033 70 R CA -0.503 55.583 56.100 -0.023 0.000 0.887 70 R CB 0.624 30.917 30.300 -0.010 0.000 1.057 70 R HN 0.596 nan 8.270 nan 0.000 0.455 71 I N 6.237 126.798 120.570 -0.014 0.000 2.308 71 I HA 0.078 4.248 4.170 -0.001 0.000 0.293 71 I C 0.701 176.815 176.117 -0.006 0.000 1.078 71 I CA -0.113 61.178 61.300 -0.014 0.000 1.292 71 I CB 1.143 39.124 38.000 -0.032 0.000 1.423 71 I HN 0.665 nan 8.210 nan 0.000 0.493 72 K N 5.135 125.538 120.400 0.005 0.000 2.128 72 K HA 0.159 4.479 4.320 -0.001 0.000 0.202 72 K C 0.821 177.421 176.600 -0.000 0.000 1.050 72 K CA 0.680 56.971 56.287 0.007 0.000 0.966 72 K CB 0.450 32.959 32.500 0.015 0.000 0.759 72 K HN 0.494 nan 8.250 nan 0.000 0.454 73 R N -0.035 120.465 120.500 -0.000 0.000 2.536 73 R HA 0.367 4.707 4.340 -0.001 0.000 0.269 73 R C -1.574 174.719 176.300 -0.011 0.000 1.113 73 R CA -0.294 55.800 56.100 -0.009 0.000 0.948 73 R CB 1.207 31.506 30.300 -0.003 0.000 1.237 73 R HN -0.070 nan 8.270 nan 0.000 0.441 74 I N 3.788 124.342 120.570 -0.027 0.000 2.437 74 I HA 0.250 4.420 4.170 -0.001 0.000 0.279 74 I C -0.317 175.779 176.117 -0.035 0.000 1.028 74 I CA -0.670 60.613 61.300 -0.029 0.000 1.142 74 I CB 1.713 39.688 38.000 -0.042 0.000 1.266 74 I HN 0.329 nan 8.210 nan 0.000 0.461 75 E N 7.258 127.444 120.200 -0.023 0.000 2.130 75 E HA 0.466 4.816 4.350 -0.001 0.000 0.284 75 E C -0.633 175.952 176.600 -0.026 0.000 1.018 75 E CA -0.375 56.007 56.400 -0.030 0.000 0.817 75 E CB 2.049 31.737 29.700 -0.020 0.000 1.078 75 E HN 0.499 nan 8.360 nan 0.000 0.396 76 L N 4.510 125.710 121.223 -0.037 0.000 2.352 76 L HA 0.496 4.836 4.340 -0.001 0.000 0.269 76 L C -1.648 175.207 176.870 -0.025 0.000 1.034 76 L CA -1.750 53.075 54.840 -0.027 0.000 0.806 76 L CB 1.034 43.074 42.059 -0.032 0.000 1.244 76 L HN 0.333 nan 8.230 nan 0.000 0.447 77 P HA 0.354 nan 4.420 nan 0.000 0.306 77 P C -0.440 176.852 177.300 -0.014 0.000 1.309 77 P CA -0.593 62.501 63.100 -0.011 0.000 0.759 77 P CB 0.955 32.654 31.700 -0.001 0.000 1.314 78 R N -1.522 118.972 120.500 -0.012 0.000 2.362 78 R HA 0.280 4.620 4.340 -0.001 0.000 0.227 78 R C 0.859 177.156 176.300 -0.005 0.000 0.905 78 R CA 0.024 56.116 56.100 -0.012 0.000 1.067 78 R CB 0.345 30.636 30.300 -0.014 0.000 1.078 78 R HN 0.328 nan 8.270 nan 0.000 0.516 79 R N -0.264 120.236 120.500 -0.001 0.000 2.673 79 R HA 0.490 4.829 4.340 -0.001 0.000 0.281 79 R C -1.008 175.298 176.300 0.010 0.000 0.991 79 R CA -0.444 55.657 56.100 0.002 0.000 0.896 79 R CB 2.104 32.403 30.300 -0.001 0.000 1.201 79 R HN 0.161 nan 8.270 nan 0.000 0.457 83 V N 2.326 122.184 119.914 -0.093 0.000 2.841 83 V HA 0.976 5.095 4.120 -0.001 0.000 0.310 83 V C -0.787 175.203 176.094 -0.174 0.000 1.090 83 V CA -0.155 62.029 62.300 -0.194 0.000 0.930 83 V CB 1.595 33.296 31.823 -0.202 0.000 1.014 83 V HN 0.915 nan 8.190 nan 0.000 0.425 84 T N 1.366 115.798 114.554 -0.203 0.000 2.739 84 T HA 0.949 5.299 4.350 -0.001 0.000 0.303 84 T C -0.302 174.453 174.700 0.091 0.000 1.389 84 T CA 0.338 62.416 62.100 -0.037 0.000 1.001 84 T CB 1.538 70.435 68.868 0.048 0.000 1.436 84 T HN 2.431 nan 8.240 nan 0.000 0.500 85 G N 1.105 110.125 108.800 0.367 0.000 2.324 85 G HA2 0.360 4.319 3.960 -0.001 0.000 0.293 85 G HA3 0.360 4.319 3.960 -0.001 0.000 0.293 85 G C -1.409 173.792 174.900 0.503 0.000 1.297 85 G CA -0.769 44.629 45.100 0.497 0.000 0.853 85 G HN 0.746 nan 8.290 nan 0.000 0.535 86 K N 0.012 120.611 120.400 0.332 0.000 2.524 86 K HA 0.370 4.689 4.320 -0.001 0.000 0.279 86 K C 1.409 177.990 176.600 -0.032 0.000 0.993 86 K CA 1.573 57.947 56.287 0.144 0.000 1.030 86 K CB 0.023 32.575 32.500 0.086 0.000 0.891 86 K HN 2.195 nan 8.250 nan 0.000 0.488 87 G N 3.199 111.941 108.800 -0.096 0.000 2.162 87 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 87 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 87 G C -0.398 174.271 174.900 -0.385 0.000 0.976 87 G CA 0.192 45.126 45.100 -0.276 0.000 0.655 87 G HN 0.490 nan 8.290 nan 0.000 0.533 88 F N 0.732 120.732 119.950 0.083 0.000 2.482 88 F HA 0.642 5.169 4.527 -0.001 0.000 0.331 88 F C 0.983 176.824 175.800 0.069 0.000 1.115 88 F CA 0.089 58.141 58.000 0.087 0.000 0.955 88 F CB 1.812 40.886 39.000 0.123 0.000 1.136 88 F HN 0.940 nan 8.300 nan 0.000 0.452 89 G N 1.230 110.185 108.800 0.259 0.000 2.782 89 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.228 89 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.228 89 G C 0.481 175.440 174.900 0.098 0.000 1.372 89 G CA -0.607 44.585 45.100 0.154 0.000 0.862 89 G HN 0.625 nan 8.290 nan 0.000 0.547 90 V N 0.125 120.080 119.914 0.068 0.000 2.490 90 V HA -0.040 4.079 4.120 -0.001 0.000 0.250 90 V C 2.036 178.154 176.094 0.041 0.000 1.061 90 V CA 2.411 64.738 62.300 0.045 0.000 1.064 90 V CB -0.506 31.335 31.823 0.030 0.000 0.670 90 V HN 0.473 nan 8.190 nan 0.000 0.461 91 L N -0.121 121.131 121.223 0.048 0.000 3.154 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.266 91 L C 1.849 178.754 176.870 0.057 0.000 1.300 91 L CA 0.254 55.120 54.840 0.042 0.000 1.028 91 L CB 0.102 42.181 42.059 0.034 0.000 1.412 91 L HN 0.240 nan 8.230 nan 0.000 0.564 92 G N -0.658 108.181 108.800 0.065 0.000 2.484 92 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 92 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 92 G C 0.861 175.781 174.900 0.032 0.000 1.130 92 G CA 0.808 45.950 45.100 0.069 0.000 0.784 92 G HN 0.539 nan 8.290 nan 0.000 0.543 93 D N -0.454 119.958 120.400 0.020 0.000 2.400 93 D HA 0.485 5.125 4.640 -0.001 0.000 0.243 93 D C 1.210 177.523 176.300 0.021 0.000 1.184 93 D CA 1.181 55.188 54.000 0.011 0.000 0.853 93 D CB -0.780 40.023 40.800 0.005 0.000 0.944 93 D HN 0.582 nan 8.370 nan 0.000 0.501 94 E N -1.506 118.715 120.200 0.034 0.000 2.614 94 E HA 0.456 4.805 4.350 -0.001 0.000 0.192 94 E C 0.220 176.850 176.600 0.049 0.000 0.930 94 E CA 0.224 56.645 56.400 0.035 0.000 1.346 94 E CB 0.366 30.083 29.700 0.029 0.000 1.252 94 E HN 0.467 nan 8.360 nan 0.000 0.647 95 V N 0.973 120.929 119.914 0.070 0.000 2.769 95 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 95 V C -0.225 175.943 176.094 0.124 0.000 1.061 95 V CA -0.806 61.553 62.300 0.098 0.000 0.931 95 V CB 1.788 33.684 31.823 0.122 0.000 1.010 95 V HN 0.286 nan 8.190 nan 0.000 0.433 96 E N 0.717 121.009 120.200 0.152 0.000 2.264 96 E HA 0.783 5.132 4.350 -0.001 0.000 0.260 96 E C 0.339 177.075 176.600 0.226 0.000 0.961 96 E CA 0.113 56.607 56.400 0.157 0.000 0.834 96 E CB 1.667 31.438 29.700 0.118 0.000 1.230 96 E HN 1.800 nan 8.360 nan 0.000 0.412 97 G N 0.265 109.145 108.800 0.134 0.000 2.698 97 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.233 97 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.233 97 G C -0.842 174.083 174.900 0.042 0.000 1.352 97 G CA 0.054 45.164 45.100 0.017 0.000 0.879 97 G HN 0.890 nan 8.290 nan 0.000 0.567 98 F N 1.912 121.641 119.950 -0.368 0.000 2.557 98 F HA 0.720 5.247 4.527 -0.001 0.000 0.316 98 F C -0.226 175.300 175.800 -0.457 0.000 1.141 98 F CA -0.901 56.957 58.000 -0.237 0.000 0.922 98 F CB 1.576 40.536 39.000 -0.066 0.000 1.194 98 F HN 0.674 nan 8.300 nan 0.000 0.443 99 H N 3.001 121.687 119.070 -0.641 0.000 2.717 99 H HA 0.590 5.145 4.556 -0.001 0.000 0.366 99 H C -0.775 174.199 175.328 -0.590 0.000 1.132 99 H CA -0.661 55.114 56.048 -0.454 0.000 1.180 99 H CB 2.288 31.931 29.762 -0.198 0.000 1.678 99 H HN 0.625 nan 8.280 nan 0.000 0.537 100 T N -0.265 114.132 114.554 -0.262 0.000 2.933 100 T HA 0.517 4.867 4.350 -0.001 0.000 0.305 100 T C -0.722 173.910 174.700 -0.113 0.000 1.092 100 T CA -1.095 60.874 62.100 -0.218 0.000 1.008 100 T CB 2.853 71.600 68.868 -0.201 0.000 1.102 100 T HN 0.584 nan 8.240 nan 0.000 0.469 101 K N 2.008 122.350 120.400 -0.096 0.000 2.507 101 K HA 0.371 4.690 4.320 -0.001 0.000 0.251 101 K C -0.773 175.772 176.600 -0.092 0.000 0.943 101 K CA -0.501 55.720 56.287 -0.110 0.000 0.794 101 K CB 2.089 34.490 32.500 -0.164 0.000 1.188 101 K HN 0.787 nan 8.250 nan 0.000 0.428 102 E N 3.307 123.454 120.200 -0.089 0.000 2.354 102 E HA 0.251 4.601 4.350 -0.001 0.000 0.269 102 E C -0.756 175.792 176.600 -0.086 0.000 1.036 102 E CA -0.214 56.147 56.400 -0.066 0.000 0.876 102 E CB 0.953 30.623 29.700 -0.050 0.000 1.009 102 E HN 0.352 nan 8.360 nan 0.000 0.416 103 L N 2.546 123.740 121.223 -0.048 0.000 2.410 103 L HA 0.334 4.674 4.340 -0.001 0.000 0.270 103 L C -0.175 176.688 176.870 -0.012 0.000 0.983 103 L CA -0.639 54.180 54.840 -0.035 0.000 0.822 103 L CB 1.942 44.009 42.059 0.014 0.000 1.285 103 L HN 0.530 nan 8.230 nan 0.000 0.409 104 E N 3.246 123.439 120.200 -0.011 0.000 2.313 104 E HA 0.389 4.739 4.350 -0.001 0.000 0.276 104 E C -1.095 175.514 176.600 0.015 0.000 1.031 104 E CA -0.426 55.974 56.400 -0.001 0.000 0.857 104 E CB 1.061 30.759 29.700 -0.003 0.000 1.040 104 E HN 0.420 nan 8.360 nan 0.000 0.408 105 I N 4.591 125.166 120.570 0.009 0.000 2.355 105 I HA 0.201 4.370 4.170 -0.001 0.000 0.288 105 I C 0.342 176.455 176.117 -0.006 0.000 0.999 105 I CA -0.419 60.886 61.300 0.008 0.000 1.163 105 I CB 1.323 39.323 38.000 0.001 0.000 1.316 105 I HN 0.499 nan 8.210 nan 0.000 0.454 106 E N 4.715 124.916 120.200 0.002 0.000 2.561 106 E HA 0.215 4.564 4.350 -0.001 0.000 0.254 106 E C 0.638 177.192 176.600 -0.077 0.000 1.213 106 E CA -0.723 55.670 56.400 -0.013 0.000 0.995 106 E CB 1.360 31.080 29.700 0.033 0.000 1.233 106 E HN 0.426 nan 8.360 nan 0.000 0.556 107 K N 0.148 120.461 120.400 -0.145 0.000 2.057 107 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 107 K C 1.130 177.382 176.600 -0.581 0.000 1.049 107 K CA 1.556 57.593 56.287 -0.416 0.000 0.931 107 K CB 0.077 32.255 32.500 -0.537 0.000 0.714 107 K HN 0.494 nan 8.250 nan 0.000 0.440 108 W N -0.442 120.868 121.300 0.017 0.000 3.103 108 W HA 0.374 5.034 4.660 -0.001 0.000 0.325 108 W C -0.157 176.379 176.519 0.027 0.000 1.170 108 W CA -0.484 56.873 57.345 0.020 0.000 1.712 108 W CB 0.939 30.409 29.460 0.017 0.000 1.068 108 W HN -0.018 nan 8.180 nan 0.000 0.592 109 A N 0.202 123.132 122.820 0.184 0.000 2.520 109 A HA 0.619 4.938 4.320 -0.001 0.000 0.298 109 A C -1.175 176.464 177.584 0.091 0.000 1.051 109 A CA -0.578 51.544 52.037 0.141 0.000 0.690 109 A CB 0.972 20.056 19.000 0.139 0.000 1.281 109 A HN -0.181 nan 8.150 nan 0.000 0.402 110 V N 2.792 122.760 119.914 0.090 0.000 2.546 110 V HA 0.339 4.459 4.120 -0.001 0.000 0.284 110 V C 0.012 176.166 176.094 0.101 0.000 1.050 110 V CA -0.154 62.197 62.300 0.085 0.000 0.981 110 V CB 1.105 32.983 31.823 0.092 0.000 0.990 110 V HN 0.692 nan 8.190 nan 0.000 0.474 111 L N 4.963 126.239 121.223 0.089 0.000 2.295 111 L HA 0.529 4.868 4.340 -0.001 0.000 0.285 111 L C -0.840 176.106 176.870 0.126 0.000 1.035 111 L CA -0.241 54.656 54.840 0.095 0.000 0.806 111 L CB 1.246 43.335 42.059 0.051 0.000 1.214 111 L HN 0.580 nan 8.230 nan 0.000 0.426 112 F N 3.889 123.839 119.950 0.000 0.000 2.646 112 F HA 0.302 4.828 4.527 -0.001 0.000 0.364 112 F C 0.415 176.210 175.800 -0.009 0.000 1.137 112 F CA -0.441 57.554 58.000 -0.008 0.000 1.085 112 F CB 0.036 39.028 39.000 -0.013 0.000 1.331 112 F HN 0.604 nan 8.300 nan 0.000 0.472 113 D N 2.513 122.839 120.400 -0.123 0.000 3.899 113 D HA -0.301 4.339 4.640 -0.001 0.000 0.146 113 D C 1.701 178.025 176.300 0.041 0.000 0.820 113 D CA 2.000 55.974 54.000 -0.043 0.000 1.056 113 D CB -0.933 39.859 40.800 -0.014 0.000 0.474 113 D HN 0.660 nan 8.370 nan 0.000 0.457 114 G N -0.121 108.721 108.800 0.070 0.000 2.776 114 G HA2 0.247 4.206 3.960 -0.001 0.000 0.209 114 G HA3 0.247 4.206 3.960 -0.001 0.000 0.209 114 G C 0.527 175.473 174.900 0.076 0.000 1.145 114 G CA 0.771 45.907 45.100 0.060 0.000 0.791 114 G HN 0.322 nan 8.290 nan 0.000 0.530 115 V N 0.566 120.552 119.914 0.120 0.000 2.472 115 V HA 0.395 4.514 4.120 -0.001 0.000 0.290 115 V C -0.042 176.113 176.094 0.102 0.000 1.037 115 V CA -0.923 61.440 62.300 0.104 0.000 0.908 115 V CB 1.654 33.541 31.823 0.107 0.000 0.985 115 V HN 0.193 nan 8.190 nan 0.000 0.454 116 R N 4.522 125.065 120.500 0.072 0.000 2.278 116 R HA 0.498 4.838 4.340 -0.001 0.000 0.322 116 R C -1.017 175.323 176.300 0.067 0.000 1.058 116 R CA -0.399 55.746 56.100 0.075 0.000 0.991 116 R CB 0.652 30.993 30.300 0.068 0.000 1.140 116 R HN 0.575 nan 8.270 nan 0.000 0.518 117 I N 4.506 125.120 120.570 0.073 0.000 2.416 117 I HA 0.147 4.317 4.170 -0.001 0.000 0.288 117 I C -1.919 174.247 176.117 0.082 0.000 1.051 117 I CA -2.180 59.153 61.300 0.054 0.000 1.375 117 I CB 0.701 38.723 38.000 0.037 0.000 1.407 117 I HN 0.175 nan 8.210 nan 0.000 0.516 118 P HA 0.048 nan 4.420 nan 0.000 0.265 118 P C -0.063 177.332 177.300 0.158 0.000 1.193 118 P CA -0.035 63.144 63.100 0.132 0.000 0.765 118 P CB 0.517 32.285 31.700 0.113 0.000 0.823 119 I N 3.336 124.023 120.570 0.194 0.000 2.754 119 I HA 0.060 4.229 4.170 -0.001 0.000 0.285 119 I C 0.331 176.572 176.117 0.207 0.000 1.166 119 I CA 0.284 61.681 61.300 0.161 0.000 1.417 119 I CB 0.224 38.285 38.000 0.102 0.000 1.382 119 I HN 0.444 nan 8.210 nan 0.000 0.588 120 H N 6.111 125.217 119.070 0.059 0.000 2.733 120 H HA 0.397 4.953 4.556 -0.001 0.000 0.230 120 H C -2.614 172.737 175.328 0.038 0.000 1.402 120 H CA -1.138 54.939 56.048 0.050 0.000 1.464 120 H CB 0.336 30.123 29.762 0.041 0.000 1.877 120 H HN 0.331 nan 8.280 nan 0.000 0.593 124 G N 2.778 111.432 108.800 -0.243 0.000 2.539 124 G HA2 0.244 4.204 3.960 -0.001 0.000 0.215 124 G HA3 0.244 4.204 3.960 -0.001 0.000 0.215 124 G C 0.341 175.198 174.900 -0.072 0.000 1.141 124 G CA 0.466 45.454 45.100 -0.186 0.000 0.806 124 G HN 0.577 nan 8.290 nan 0.000 0.533 125 V N 1.070 120.947 119.914 -0.062 0.000 2.384 125 V HA 0.655 4.775 4.120 -0.001 0.000 0.287 125 V C -0.832 175.268 176.094 0.010 0.000 1.020 125 V CA -0.652 61.663 62.300 0.025 0.000 0.850 125 V CB 1.726 33.604 31.823 0.092 0.000 0.987 125 V HN 0.251 nan 8.190 nan 0.000 0.436 126 I N 3.799 124.369 120.570 0.001 0.000 2.680 126 I HA 0.829 4.998 4.170 -0.001 0.000 0.291 126 I C -0.234 175.809 176.117 -0.123 0.000 1.244 126 I CA 0.152 61.432 61.300 -0.033 0.000 1.042 126 I CB 1.957 39.903 38.000 -0.090 0.000 1.277 126 I HN 0.773 nan 8.210 nan 0.000 0.423 127 G N 5.673 114.404 108.800 -0.114 0.000 2.495 127 G HA2 0.623 4.582 3.960 -0.001 0.000 0.294 127 G HA3 0.623 4.582 3.960 -0.001 0.000 0.294 127 G C -1.677 173.177 174.900 -0.076 0.000 1.397 127 G CA -0.073 44.782 45.100 -0.409 0.000 0.790 127 G HN 0.940 nan 8.290 nan 0.000 0.486 128 V N -2.902 116.977 119.914 -0.060 0.000 3.156 128 V HA 0.954 5.074 4.120 -0.001 0.000 0.311 128 V C 0.623 176.873 176.094 0.259 0.000 1.208 128 V CA -0.748 61.655 62.300 0.171 0.000 1.063 128 V CB 1.160 33.041 31.823 0.097 0.000 1.098 128 V HN 2.188 nan 8.190 nan 0.000 0.452 129 A N 2.541 125.515 122.820 0.258 0.000 2.488 129 A HA 0.630 4.949 4.320 -0.001 0.000 0.249 129 A C -1.892 175.808 177.584 0.193 0.000 1.083 129 A CA -0.828 51.337 52.037 0.215 0.000 0.768 129 A CB -0.693 18.415 19.000 0.179 0.000 1.017 129 A HN 0.812 nan 8.150 nan 0.000 0.496 130 P HA 0.123 nan 4.420 nan 0.000 0.277 130 P C 0.413 177.608 177.300 -0.175 0.000 1.271 130 P CA -0.217 62.730 63.100 -0.255 0.000 0.795 130 P CB 0.710 32.162 31.700 -0.413 0.000 1.101 131 Q N 0.163 119.678 119.800 -0.475 0.000 2.030 131 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 131 Q C 0.459 176.419 176.000 -0.066 0.000 0.986 131 Q CA 1.806 57.486 55.803 -0.206 0.000 0.843 131 Q CB -0.127 28.432 28.738 -0.299 0.000 0.904 131 Q HN 0.612 nan 8.270 nan 0.000 0.420 132 E N -2.491 117.669 120.200 -0.067 0.000 2.383 132 E HA 0.601 4.950 4.350 -0.001 0.000 0.275 132 E C 0.196 176.793 176.600 -0.006 0.000 0.918 132 E CA -0.593 55.794 56.400 -0.020 0.000 0.764 132 E CB 0.692 30.378 29.700 -0.024 0.000 1.252 132 E HN 0.757 nan 8.360 nan 0.000 0.449 133 G N 0.886 109.677 108.800 -0.014 0.000 2.569 133 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.259 133 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.259 133 G C -0.190 174.705 174.900 -0.009 0.000 1.263 133 G CA 0.521 45.598 45.100 -0.038 0.000 0.928 133 G HN 1.629 nan 8.290 nan 0.000 0.572 134 E N -1.502 118.663 120.200 -0.057 0.000 2.343 134 E HA 0.645 4.994 4.350 -0.001 0.000 0.278 134 E C -1.980 174.593 176.600 -0.046 0.000 0.910 134 E CA -1.080 55.336 56.400 0.027 0.000 0.757 134 E CB 1.754 31.473 29.700 0.031 0.000 1.218 134 E HN 0.612 nan 8.360 nan 0.000 0.435 135 Y N 0.916 121.244 120.300 0.047 0.000 2.350 135 Y HA 0.364 4.914 4.550 -0.001 0.000 0.338 135 Y C -2.348 173.680 175.900 0.213 0.000 0.961 135 Y CA -2.505 55.676 58.100 0.135 0.000 1.100 135 Y CB 1.878 40.474 38.460 0.228 0.000 1.179 135 Y HN 0.423 nan 8.280 nan 0.000 0.454 136 P HA -0.061 nan 4.420 nan 0.000 0.266 136 P C 0.922 178.426 177.300 0.340 0.000 1.193 136 P CA 0.468 63.718 63.100 0.250 0.000 0.770 136 P CB 0.635 32.448 31.700 0.189 0.000 0.836 137 T N -1.341 113.372 114.554 0.264 0.000 3.051 137 T HA -0.056 4.293 4.350 -0.001 0.000 0.269 137 T C 1.807 176.668 174.700 0.269 0.000 1.127 137 T CA 1.137 63.417 62.100 0.299 0.000 1.107 137 T CB -1.037 67.876 68.868 0.076 0.000 0.898 137 T HN 0.483 nan 8.240 nan 0.000 0.517 138 G N 0.057 108.994 108.800 0.228 0.000 2.813 138 G HA2 0.231 4.191 3.960 -0.001 0.000 0.209 138 G HA3 0.231 4.191 3.960 -0.001 0.000 0.209 138 G C 0.568 175.586 174.900 0.196 0.000 1.150 138 G CA 0.484 45.701 45.100 0.195 0.000 0.785 138 G HN 0.591 nan 8.290 nan 0.000 0.535 139 T N -1.143 113.552 114.554 0.235 0.000 2.807 139 T HA 0.736 5.086 4.350 -0.001 0.000 0.277 139 T C -1.055 173.773 174.700 0.212 0.000 1.006 139 T CA 0.137 62.371 62.100 0.225 0.000 1.006 139 T CB 1.740 70.760 68.868 0.254 0.000 1.274 139 T HN 0.463 nan 8.240 nan 0.000 0.569 140 A N 0.619 123.540 122.820 0.168 0.000 2.587 140 A HA 0.777 5.096 4.320 -0.001 0.000 0.293 140 A C -1.007 176.626 177.584 0.081 0.000 1.087 140 A CA -0.473 51.575 52.037 0.018 0.000 0.692 140 A CB 1.352 20.343 19.000 -0.015 0.000 1.291 140 A HN 0.986 nan 8.150 nan 0.000 0.407 141 H N -0.616 118.268 119.070 -0.310 0.000 3.997 141 H HA 0.358 4.913 4.556 -0.001 0.000 0.371 141 H C 0.523 175.758 175.328 -0.155 0.000 1.530 141 H CA -0.314 55.666 56.048 -0.114 0.000 1.082 141 H CB 0.626 30.222 29.762 -0.278 0.000 1.466 141 H HN 0.616 nan 8.280 nan 0.000 0.793 142 R N 0.103 120.189 120.500 -0.691 0.000 2.148 142 R HA -0.080 4.259 4.340 -0.001 0.000 0.227 142 R C 1.905 178.111 176.300 -0.156 0.000 1.103 142 R CA 1.401 57.118 56.100 -0.639 0.000 0.983 142 R CB -0.344 29.415 30.300 -0.903 0.000 0.874 142 R HN 0.505 nan 8.270 nan 0.000 0.451 143 H N -0.737 118.269 119.070 -0.106 0.000 2.555 143 H HA 0.190 4.746 4.556 -0.001 0.000 0.269 143 H C 0.844 176.056 175.328 -0.193 0.000 0.988 143 H CA 0.892 56.940 56.048 0.001 0.000 1.178 143 H CB 0.097 29.800 29.762 -0.098 0.000 1.373 143 H HN 0.255 nan 8.280 nan 0.000 0.588 144 G N -0.450 107.966 108.800 -0.640 0.000 2.416 144 G HA2 0.263 4.222 3.960 -0.001 0.000 0.203 144 G HA3 0.263 4.222 3.960 -0.001 0.000 0.203 144 G C 0.101 174.573 174.900 -0.713 0.000 1.227 144 G CA 0.219 45.015 45.100 -0.507 0.000 1.041 144 G HN 1.286 nan 8.290 nan 0.000 0.546 145 G N -0.656 107.868 108.800 -0.461 0.000 2.255 145 G HA2 0.408 4.367 3.960 -0.001 0.000 0.216 145 G HA3 0.408 4.367 3.960 -0.001 0.000 0.216 145 G C -0.141 174.757 174.900 -0.004 0.000 1.307 145 G CA 0.714 45.690 45.100 -0.208 0.000 1.162 145 G HN 1.987 nan 8.290 nan 0.000 0.494 149 T N 0.955 115.520 114.554 0.018 0.000 2.728 149 T HA 0.135 4.484 4.350 -0.001 0.000 0.296 149 T C 1.640 176.338 174.700 -0.004 0.000 0.940 149 T CA -0.448 61.645 62.100 -0.012 0.000 1.013 149 T CB 1.474 70.320 68.868 -0.036 0.000 0.912 149 T HN 0.186 nan 8.240 nan 0.000 0.484 150 K N 2.190 122.588 120.400 -0.003 0.000 2.442 150 K HA -0.054 4.266 4.320 -0.001 0.000 0.198 150 K C 1.147 177.809 176.600 0.102 0.000 1.042 150 K CA 1.105 57.432 56.287 0.067 0.000 0.958 150 K CB 0.144 32.612 32.500 -0.053 0.000 0.766 150 K HN 0.326 nan 8.250 nan 0.000 0.474 151 E N 1.266 121.415 120.200 -0.084 0.000 2.268 151 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 151 E C 0.248 176.783 176.600 -0.109 0.000 0.995 151 E CA 0.547 56.828 56.400 -0.198 0.000 0.836 151 E CB -0.047 29.283 29.700 -0.616 0.000 0.763 151 E HN 0.375 nan 8.360 nan 0.000 0.491 152 I N 2.301 122.833 120.570 -0.063 0.000 2.366 152 I HA 0.015 4.185 4.170 -0.001 0.000 0.302 152 I C 0.450 176.539 176.117 -0.047 0.000 1.194 152 I CA -0.166 61.105 61.300 -0.048 0.000 1.667 152 I CB -0.808 37.165 38.000 -0.045 0.000 1.501 152 I HN 0.033 nan 8.210 nan 0.000 0.776 153 T N 0.282 114.799 114.554 -0.062 0.000 2.762 153 T HA 0.423 4.773 4.350 -0.001 0.000 0.272 153 T C 0.012 174.668 174.700 -0.073 0.000 0.982 153 T CA -0.970 61.071 62.100 -0.097 0.000 1.013 153 T CB 1.031 69.784 68.868 -0.192 0.000 1.309 153 T HN 0.295 nan 8.240 nan 0.000 0.572 154 E N 1.147 121.300 120.200 -0.078 0.000 2.442 154 E HA 0.152 4.502 4.350 -0.001 0.000 0.262 154 E C 0.029 176.611 176.600 -0.031 0.000 1.004 154 E CA 0.436 56.808 56.400 -0.047 0.000 0.928 154 E CB 0.045 29.718 29.700 -0.045 0.000 0.937 154 E HN 0.785 nan 8.360 nan 0.000 0.446 155 N N 0.295 118.987 118.700 -0.013 0.000 2.862 155 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 155 N C -1.272 174.243 175.510 0.009 0.000 1.116 155 N CA 0.892 53.943 53.050 0.001 0.000 0.727 155 N CB -1.036 37.454 38.487 0.006 0.000 1.083 155 N HN 0.291 nan 8.380 nan 0.000 0.555 156 V N -4.233 115.684 119.914 0.006 0.000 3.141 156 V HA 0.891 5.011 4.120 -0.001 0.000 0.312 156 V C 0.228 176.334 176.094 0.020 0.000 1.157 156 V CA -0.339 61.976 62.300 0.025 0.000 1.041 156 V CB 2.313 34.149 31.823 0.021 0.000 1.071 156 V HN 0.030 nan 8.190 nan 0.000 0.441 157 T N 2.004 116.586 114.554 0.045 0.000 2.791 157 T HA 0.547 4.896 4.350 -0.001 0.000 0.288 157 T C -0.447 174.265 174.700 0.019 0.000 0.999 157 T CA -0.245 61.850 62.100 -0.009 0.000 0.952 157 T CB 1.148 69.986 68.868 -0.049 0.000 0.938 157 T HN 0.741 nan 8.240 nan 0.000 0.444 158 V N 5.822 125.718 119.914 -0.030 0.000 2.427 158 V HA 0.176 4.296 4.120 -0.001 0.000 0.268 158 V C 0.479 176.534 176.094 -0.065 0.000 1.046 158 V CA -0.535 61.771 62.300 0.011 0.000 0.970 158 V CB -0.127 31.685 31.823 -0.017 0.000 1.001 158 V HN 0.811 nan 8.190 nan 0.000 0.476 159 H N 6.081 125.168 119.070 0.028 0.000 2.562 159 H HA 0.538 5.094 4.556 -0.001 0.000 0.314 159 H C -0.590 174.730 175.328 -0.013 0.000 1.079 159 H CA -0.389 55.666 56.048 0.011 0.000 1.349 159 H CB 1.577 31.356 29.762 0.029 0.000 1.432 159 H HN 0.429 nan 8.280 nan 0.000 0.479 160 L N 5.647 126.894 121.223 0.039 0.000 2.386 160 L HA 0.336 4.676 4.340 -0.001 0.000 0.271 160 L C -2.347 174.465 176.870 -0.096 0.000 0.993 160 L CA -2.235 52.591 54.840 -0.023 0.000 0.819 160 L CB 2.685 44.716 42.059 -0.047 0.000 1.294 160 L HN 0.420 nan 8.230 nan 0.000 0.414 161 P HA 0.137 nan 4.420 nan 0.000 0.275 161 P C -0.834 176.097 177.300 -0.615 0.000 1.227 161 P CA -0.225 62.649 63.100 -0.376 0.000 0.781 161 P CB 1.584 33.032 31.700 -0.421 0.000 0.906 162 V N 3.801 123.325 119.914 -0.649 0.000 2.483 162 V HA 0.263 4.382 4.120 -0.001 0.000 0.295 162 V C 0.630 176.277 176.094 -0.744 0.000 1.035 162 V CA 0.062 62.047 62.300 -0.524 0.000 0.896 162 V CB 0.859 32.523 31.823 -0.265 0.000 0.986 162 V HN 0.455 nan 8.190 nan 0.000 0.447 163 F N 0.509 120.441 119.950 -0.031 0.000 2.711 163 F HA 0.349 4.875 4.527 -0.001 0.000 0.296 163 F C 0.986 176.780 175.800 -0.011 0.000 1.096 163 F CA -0.217 57.770 58.000 -0.023 0.000 1.280 163 F CB 0.478 39.467 39.000 -0.018 0.000 1.060 163 F HN 0.335 nan 8.300 nan 0.000 0.608 164 Q N 0.924 120.803 119.800 0.133 0.000 2.348 164 Q HA 0.265 4.605 4.340 -0.001 0.000 0.271 164 Q C -0.431 175.573 176.000 0.006 0.000 1.067 164 Q CA -0.583 55.272 55.803 0.087 0.000 0.839 164 Q CB 1.676 30.481 28.738 0.111 0.000 1.354 164 Q HN 0.259 nan 8.270 nan 0.000 0.447 165 E N 0.038 120.252 120.200 0.024 0.000 2.529 165 E HA 0.143 4.492 4.350 -0.001 0.000 0.259 165 E C 0.612 177.047 176.600 -0.275 0.000 0.966 165 E CA 1.108 57.488 56.400 -0.033 0.000 0.937 165 E CB 0.194 29.962 29.700 0.114 0.000 0.923 165 E HN 0.886 nan 8.360 nan 0.000 0.468 166 G N 2.625 111.037 108.800 -0.647 0.000 2.225 166 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.254 166 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.254 166 G C 0.916 175.439 174.900 -0.628 0.000 0.988 166 G CA 0.461 44.711 45.100 -1.417 0.000 0.625 166 G HN 1.300 nan 8.290 nan 0.000 0.527 167 A N -1.335 121.307 122.820 -0.298 0.000 1.699 167 A HA -0.158 4.162 4.320 -0.001 0.000 0.227 167 A C 1.335 178.914 177.584 -0.009 0.000 0.493 167 A CA 1.991 53.956 52.037 -0.120 0.000 1.113 167 A CB -1.693 17.242 19.000 -0.109 0.000 1.450 167 A HN 2.213 nan 8.150 nan 0.000 0.714 168 L N -1.867 119.356 121.223 0.000 0.000 3.523 168 L HA -0.139 4.201 4.340 -0.001 0.000 0.668 168 L C -0.123 176.852 176.870 0.174 0.000 1.211 168 L CA 0.450 55.362 54.840 0.121 0.000 1.096 168 L CB -1.464 40.688 42.059 0.155 0.000 1.617 168 L HN 1.112 nan 8.230 nan 0.000 0.873 169 L N 2.237 123.561 121.223 0.169 0.000 2.331 169 L HA 0.814 5.153 4.340 -0.001 0.000 0.278 169 L C 0.499 177.526 176.870 0.262 0.000 1.106 169 L CA 0.937 55.895 54.840 0.197 0.000 0.824 169 L CB 1.372 43.531 42.059 0.166 0.000 1.142 169 L HN 0.383 nan 8.230 nan 0.000 0.443 170 A N 6.138 129.125 122.820 0.280 0.000 2.515 170 A HA 0.868 5.188 4.320 -0.001 0.000 0.296 170 A C -1.552 176.082 177.584 0.084 0.000 1.094 170 A CA -0.578 51.581 52.037 0.204 0.000 0.718 170 A CB 1.479 20.537 19.000 0.096 0.000 1.307 170 A HN 1.067 nan 8.150 nan 0.000 0.408 171 L N 0.532 121.705 121.223 -0.084 0.000 2.591 171 L HA 0.819 5.159 4.340 -0.001 0.000 0.257 171 L C -0.413 176.374 176.870 -0.138 0.000 0.935 171 L CA 0.316 55.029 54.840 -0.212 0.000 0.873 171 L CB 1.941 43.623 42.059 -0.629 0.000 1.397 171 L HN 1.654 nan 8.230 nan 0.000 0.414 172 G N 1.673 110.413 108.800 -0.100 0.000 2.341 172 G HA2 0.354 4.313 3.960 -0.001 0.000 0.299 172 G HA3 0.354 4.313 3.960 -0.001 0.000 0.299 172 G C -0.949 173.900 174.900 -0.084 0.000 1.274 172 G CA 0.244 45.302 45.100 -0.070 0.000 0.853 172 G HN 1.066 nan 8.290 nan 0.000 0.493 173 D N -1.194 119.162 120.400 -0.074 0.000 2.718 173 D HA -0.133 4.506 4.640 -0.001 0.000 0.242 173 D C 0.282 176.391 176.300 -0.317 0.000 1.123 173 D CA 0.879 54.805 54.000 -0.123 0.000 0.690 173 D CB -1.190 39.562 40.800 -0.081 0.000 1.059 173 D HN 0.633 nan 8.370 nan 0.000 0.429 174 V N 1.575 121.373 119.914 -0.194 0.000 2.614 174 V HA 0.310 4.430 4.120 -0.001 0.000 0.291 174 V C 0.884 176.898 176.094 -0.134 0.000 1.049 174 V CA 0.236 62.420 62.300 -0.193 0.000 1.038 174 V CB 1.156 32.936 31.823 -0.072 0.000 0.980 174 V HN 0.332 nan 8.190 nan 0.000 0.481 175 H N 2.051 121.132 119.070 0.019 0.000 2.569 175 H HA 0.560 5.116 4.556 -0.001 0.000 0.357 175 H C 0.741 176.086 175.328 0.029 0.000 1.153 175 H CA -0.380 55.685 56.048 0.028 0.000 1.193 175 H CB 1.936 31.720 29.762 0.036 0.000 1.602 175 H HN 0.667 nan 8.280 nan 0.000 0.523 176 A N 1.986 124.906 122.820 0.167 0.000 1.975 176 A HA 0.092 4.412 4.320 -0.001 0.000 0.215 176 A C 0.968 178.622 177.584 0.118 0.000 1.170 176 A CA 1.433 53.529 52.037 0.099 0.000 0.656 176 A CB 0.337 19.377 19.000 0.067 0.000 0.821 176 A HN 0.605 nan 8.150 nan 0.000 0.449 180 D N 0.099 120.454 120.400 -0.075 0.000 2.583 180 D HA 0.406 5.046 4.640 -0.001 0.000 0.232 180 D C 1.459 177.737 176.300 -0.036 0.000 1.128 180 D CA 2.305 56.275 54.000 -0.050 0.000 0.859 180 D CB 1.135 41.907 40.800 -0.046 0.000 1.169 180 D HN 1.492 nan 8.370 nan 0.000 0.481 181 G N 2.598 111.385 108.800 -0.021 0.000 2.349 181 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.213 181 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.213 181 G C 0.478 175.374 174.900 -0.006 0.000 1.044 181 G CA 0.175 45.268 45.100 -0.012 0.000 0.633 181 G HN 0.665 nan 8.290 nan 0.000 0.506 182 E N 0.200 120.387 120.200 -0.021 0.000 2.238 182 E HA -0.280 4.070 4.350 -0.001 0.000 0.219 182 E C 1.674 178.269 176.600 -0.009 0.000 1.275 182 E CA 0.729 57.113 56.400 -0.026 0.000 0.714 182 E CB -1.216 28.477 29.700 -0.011 0.000 1.154 182 E HN 1.603 nan 8.360 nan 0.000 0.363 183 V N -2.256 117.651 119.914 -0.012 0.000 2.688 183 V HA -0.270 3.850 4.120 -0.001 0.000 0.256 183 V C 2.239 178.349 176.094 0.026 0.000 1.084 183 V CA 1.773 64.078 62.300 0.007 0.000 1.103 183 V CB -1.162 30.658 31.823 -0.005 0.000 0.688 183 V HN 0.704 nan 8.190 nan 0.000 0.480 184 C N -2.365 116.944 119.300 0.015 0.000 2.626 184 C HA 0.595 5.055 4.460 -0.001 0.000 0.266 184 C C 1.919 176.950 174.990 0.069 0.000 1.317 184 C CA 0.276 59.318 59.018 0.041 0.000 1.716 184 C CB -0.535 27.214 27.740 0.014 0.000 1.819 184 C HN 0.806 nan 8.230 nan 0.000 0.578 185 V N 0.711 120.662 119.914 0.061 0.000 0.357 185 V HA -0.120 4.000 4.120 -0.001 0.000 0.092 185 V C 0.460 176.569 176.094 0.025 0.000 2.821 185 V CA 1.928 64.278 62.300 0.082 0.000 3.855 185 V CB -1.726 30.184 31.823 0.144 0.000 1.101 185 V HN 1.152 nan 8.190 nan 0.000 1.160 186 S N -0.035 115.650 115.700 -0.026 0.000 2.638 186 S HA 0.969 5.439 4.470 -0.001 0.000 0.302 186 S C -0.257 174.251 174.600 -0.154 0.000 1.096 186 S CA 0.279 58.433 58.200 -0.076 0.000 0.953 186 S CB 2.308 65.471 63.200 -0.062 0.000 1.107 186 S HN 1.936 nan 8.310 nan 0.000 0.503 187 A N -0.020 122.605 122.820 -0.325 0.000 3.158 187 A HA 0.676 4.996 4.320 -0.001 0.000 0.217 187 A C 0.138 177.596 177.584 -0.210 0.000 1.469 187 A CA -0.474 51.343 52.037 -0.367 0.000 0.885 187 A CB -0.047 18.492 19.000 -0.767 0.000 1.662 187 A HN 1.325 nan 8.150 nan 0.000 0.512 188 C N 2.035 121.259 119.300 -0.126 0.000 2.423 188 C HA 0.342 4.802 4.460 -0.001 0.000 0.378 188 C C -0.111 174.918 174.990 0.066 0.000 1.068 188 C CA -0.813 58.205 59.018 -0.002 0.000 1.371 188 C CB -2.595 25.170 27.740 0.043 0.000 1.856 188 C HN 0.521 nan 8.230 nan 0.000 0.523 189 E N 3.330 123.575 120.200 0.076 0.000 2.344 189 E HA 0.385 4.735 4.350 -0.001 0.000 0.270 189 E C 0.093 176.759 176.600 0.109 0.000 1.021 189 E CA 0.214 56.713 56.400 0.165 0.000 0.887 189 E CB 1.226 31.001 29.700 0.125 0.000 0.997 189 E HN 0.698 nan 8.360 nan 0.000 0.429 190 V N -0.374 119.604 119.914 0.107 0.000 3.087 190 V HA 0.599 4.718 4.120 -0.001 0.000 0.306 190 V C -2.738 173.383 176.094 0.044 0.000 1.187 190 V CA -2.508 59.828 62.300 0.062 0.000 0.999 190 V CB 2.142 33.995 31.823 0.051 0.000 1.049 190 V HN 0.413 nan 8.190 nan 0.000 0.431 191 P HA 0.719 nan 4.420 nan 0.000 0.277 191 P C -0.556 176.754 177.300 0.017 0.000 1.240 191 P CA 0.044 63.158 63.100 0.024 0.000 0.798 191 P CB 1.772 33.486 31.700 0.024 0.000 0.979 192 A N 1.890 124.720 122.820 0.015 0.000 2.581 192 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 192 A C -1.319 176.278 177.584 0.023 0.000 1.119 192 A CA -0.738 51.305 52.037 0.011 0.000 0.670 192 A CB 1.337 20.338 19.000 0.001 0.000 1.280 192 A HN 0.417 nan 8.150 nan 0.000 0.425 193 K N 0.685 121.098 120.400 0.021 0.000 2.358 193 K HA 0.597 4.916 4.320 -0.001 0.000 0.260 193 K C -1.474 175.151 176.600 0.042 0.000 0.956 193 K CA -0.508 55.802 56.287 0.039 0.000 0.834 193 K CB 2.076 34.591 32.500 0.024 0.000 1.102 193 K HN 0.377 nan 8.250 nan 0.000 0.431 194 V N 3.670 123.632 119.914 0.081 0.000 2.384 194 V HA 0.259 4.379 4.120 -0.001 0.000 0.287 194 V C -0.249 175.926 176.094 0.135 0.000 1.020 194 V CA -1.001 61.342 62.300 0.072 0.000 0.850 194 V CB 1.631 33.470 31.823 0.027 0.000 0.987 194 V HN 0.439 nan 8.190 nan 0.000 0.436 195 V N 6.371 126.335 119.914 0.083 0.000 2.383 195 V HA 0.569 4.688 4.120 -0.001 0.000 0.275 195 V C 0.106 176.252 176.094 0.087 0.000 1.036 195 V CA -0.313 62.040 62.300 0.088 0.000 0.889 195 V CB 1.508 33.356 31.823 0.043 0.000 0.985 195 V HN 0.766 nan 8.190 nan 0.000 0.459 196 V N 1.966 121.959 119.914 0.132 0.000 3.074 196 V HA 0.770 4.890 4.120 -0.001 0.000 0.314 196 V C -0.658 175.487 176.094 0.087 0.000 1.117 196 V CA -0.767 61.596 62.300 0.104 0.000 1.014 196 V CB 2.209 34.115 31.823 0.138 0.000 1.057 196 V HN 0.869 nan 8.190 nan 0.000 0.438 197 E N 1.516 121.749 120.200 0.056 0.000 2.224 197 E HA 0.595 4.944 4.350 -0.001 0.000 0.265 197 E C -1.595 175.026 176.600 0.035 0.000 0.878 197 E CA -0.802 55.623 56.400 0.043 0.000 0.759 197 E CB 1.957 31.673 29.700 0.026 0.000 1.164 197 E HN 0.794 nan 8.360 nan 0.000 0.414 198 I N 4.001 124.597 120.570 0.044 0.000 2.339 198 I HA 0.331 4.500 4.170 -0.001 0.000 0.290 198 I C -0.045 176.084 176.117 0.019 0.000 0.994 198 I CA -0.526 60.794 61.300 0.034 0.000 1.191 198 I CB 1.307 39.343 38.000 0.060 0.000 1.343 198 I HN 0.470 nan 8.210 nan 0.000 0.458 199 D N 4.354 124.750 120.400 -0.007 0.000 2.687 199 D HA 0.639 5.279 4.640 -0.001 0.000 0.264 199 D C -1.390 174.895 176.300 -0.026 0.000 1.091 199 D CA -0.365 53.629 54.000 -0.008 0.000 1.123 199 D CB 2.873 43.667 40.800 -0.010 0.000 1.407 199 D HN 0.210 nan 8.370 nan 0.000 0.591 200 V N -0.256 119.645 119.914 -0.021 0.000 3.040 200 V HA 0.745 4.865 4.120 -0.001 0.000 0.312 200 V C -1.243 174.841 176.094 -0.016 0.000 1.115 200 V CA -0.257 62.026 62.300 -0.029 0.000 0.998 200 V CB 2.019 33.822 31.823 -0.032 0.000 1.042 200 V HN 0.544 nan 8.190 nan 0.000 0.433 201 S N 3.409 119.101 115.700 -0.013 0.000 2.549 201 S HA 0.576 5.046 4.470 -0.001 0.000 0.280 201 S C -0.074 174.513 174.600 -0.021 0.000 1.109 201 S CA -0.751 57.449 58.200 -0.001 0.000 0.905 201 S CB 1.958 65.181 63.200 0.039 0.000 1.081 201 S HN 0.754 nan 8.310 nan 0.000 0.477 202 K N 1.238 121.623 120.400 -0.025 0.000 2.444 202 K HA 0.175 4.494 4.320 -0.001 0.000 0.193 202 K C 0.133 176.707 176.600 -0.045 0.000 1.024 202 K CA 0.159 56.424 56.287 -0.037 0.000 1.077 202 K CB -0.166 32.314 32.500 -0.033 0.000 0.833 202 K HN 0.585 nan 8.250 nan 0.000 0.517 203 E N 1.342 121.518 120.200 -0.041 0.000 2.354 203 E HA 0.045 4.394 4.350 -0.001 0.000 0.269 203 E C -0.237 176.327 176.600 -0.061 0.000 1.036 203 E CA -0.354 56.015 56.400 -0.052 0.000 0.876 203 E CB 1.432 31.099 29.700 -0.055 0.000 1.009 203 E HN 0.198 nan 8.360 nan 0.000 0.416 204 E N 1.470 121.627 120.200 -0.071 0.000 2.249 204 E HA 0.459 4.809 4.350 -0.001 0.000 0.280 204 E C -0.178 176.378 176.600 -0.072 0.000 1.016 204 E CA -0.363 55.985 56.400 -0.086 0.000 0.830 204 E CB 0.592 30.241 29.700 -0.084 0.000 1.081 204 E HN 0.587 nan 8.360 nan 0.000 0.395 205 I N 0.420 120.941 120.570 -0.082 0.000 3.042 205 I HA 0.416 4.585 4.170 -0.001 0.000 0.310 205 I C 0.339 176.413 176.117 -0.072 0.000 1.117 205 I CA -0.978 60.295 61.300 -0.044 0.000 1.003 205 I CB 2.174 40.168 38.000 -0.011 0.000 1.228 205 I HN 0.463 nan 8.210 nan 0.000 0.443 206 K N 1.963 122.343 120.400 -0.033 0.000 2.078 206 K HA 0.192 4.512 4.320 -0.001 0.000 0.203 206 K C -0.462 175.943 176.600 -0.325 0.000 1.043 206 K CA 0.730 56.920 56.287 -0.161 0.000 0.960 206 K CB 0.186 32.639 32.500 -0.079 0.000 0.761 206 K HN 0.666 nan 8.250 nan 0.000 0.448 207 W N 0.904 122.192 121.300 -0.020 0.000 2.719 207 W HA 0.357 5.016 4.660 -0.001 0.000 0.352 207 W C -2.258 174.235 176.519 -0.043 0.000 1.085 207 W CA -2.415 54.901 57.345 -0.048 0.000 1.187 207 W CB 0.849 30.275 29.460 -0.057 0.000 1.417 207 W HN -0.038 nan 8.180 nan 0.000 0.557 208 P HA 0.057 nan 4.420 nan 0.000 0.267 208 P C -0.935 176.439 177.300 0.123 0.000 1.201 208 P CA 0.164 63.341 63.100 0.128 0.000 0.775 208 P CB 0.463 32.212 31.700 0.083 0.000 0.854 209 V N 2.580 122.569 119.914 0.125 0.000 2.668 209 V HA 0.217 4.337 4.120 -0.001 0.000 0.304 209 V C -0.342 175.883 176.094 0.218 0.000 1.071 209 V CA -0.665 61.702 62.300 0.112 0.000 0.894 209 V CB 2.406 34.227 31.823 -0.004 0.000 1.008 209 V HN 0.158 nan 8.190 nan 0.000 0.425 210 V N 3.595 123.641 119.914 0.220 0.000 2.333 210 V HA 0.381 4.501 4.120 -0.001 0.000 0.274 210 V C 0.204 176.488 176.094 0.317 0.000 1.028 210 V CA -0.435 62.008 62.300 0.238 0.000 0.851 210 V CB 1.447 33.347 31.823 0.129 0.000 1.000 210 V HN 0.946 nan 8.190 nan 0.000 0.456 211 E N 3.906 124.311 120.200 0.342 0.000 2.089 211 E HA 0.368 4.717 4.350 -0.001 0.000 0.284 211 E C 0.309 177.005 176.600 0.159 0.000 1.023 211 E CA -0.344 56.224 56.400 0.280 0.000 0.819 211 E CB 0.995 30.947 29.700 0.421 0.000 1.076 211 E HN 0.868 nan 8.360 nan 0.000 0.396 212 T N 1.294 115.920 114.554 0.121 0.000 2.880 212 T HA 0.181 4.530 4.350 -0.001 0.000 0.279 212 T C 1.001 175.713 174.700 0.019 0.000 0.990 212 T CA -0.320 61.834 62.100 0.089 0.000 0.938 212 T CB 0.673 69.638 68.868 0.161 0.000 1.206 212 T HN 0.419 nan 8.240 nan 0.000 0.573 213 N N 1.066 119.783 118.700 0.029 0.000 2.149 213 N HA -0.058 4.681 4.740 -0.001 0.000 0.188 213 N C 0.839 176.337 175.510 -0.021 0.000 1.019 213 N CA 1.671 54.727 53.050 0.011 0.000 0.857 213 N CB -0.138 38.365 38.487 0.027 0.000 0.997 213 N HN 0.855 nan 8.380 nan 0.000 0.426 214 D N -2.032 118.353 120.400 -0.025 0.000 2.520 214 D HA 0.375 5.015 4.640 -0.001 0.000 0.223 214 D C -0.324 175.892 176.300 -0.141 0.000 1.186 214 D CA -0.328 53.644 54.000 -0.047 0.000 0.821 214 D CB 0.297 41.109 40.800 0.019 0.000 1.072 214 D HN 0.118 nan 8.370 nan 0.000 0.518 215 A N -0.275 122.423 122.820 -0.204 0.000 2.572 215 A HA 0.631 4.950 4.320 -0.001 0.000 0.295 215 A C -1.902 175.433 177.584 -0.415 0.000 1.072 215 A CA -0.889 50.947 52.037 -0.336 0.000 0.691 215 A CB 1.113 19.888 19.000 -0.375 0.000 1.291 215 A HN 0.055 nan 8.150 nan 0.000 0.404 216 Y N 0.098 120.304 120.300 -0.156 0.000 2.328 216 Y HA 0.540 5.090 4.550 -0.001 0.000 0.337 216 Y C -0.886 174.825 175.900 -0.314 0.000 1.008 216 Y CA -0.153 57.860 58.100 -0.146 0.000 1.129 216 Y CB 1.159 39.492 38.460 -0.212 0.000 1.185 216 Y HN 0.528 nan 8.280 nan 0.000 0.476 217 Y N 3.655 123.976 120.300 0.036 0.000 2.356 217 Y HA 0.439 4.988 4.550 -0.001 0.000 0.334 217 Y C -0.022 175.847 175.900 -0.052 0.000 0.958 217 Y CA -0.865 57.221 58.100 -0.022 0.000 1.196 217 Y CB 0.643 39.099 38.460 -0.006 0.000 1.137 217 Y HN 0.437 nan 8.280 nan 0.000 0.485 218 I N 5.257 125.814 120.570 -0.021 0.000 2.441 218 I HA 0.217 4.387 4.170 -0.001 0.000 0.287 218 I C -0.421 175.679 176.117 -0.028 0.000 1.049 218 I CA -0.194 61.076 61.300 -0.050 0.000 1.381 218 I CB 0.779 38.697 38.000 -0.138 0.000 1.409 218 I HN 0.450 nan 8.210 nan 0.000 0.523 219 I N 6.987 127.545 120.570 -0.019 0.000 2.411 219 I HA 0.289 4.458 4.170 -0.001 0.000 0.284 219 I C -0.594 175.420 176.117 -0.172 0.000 1.012 219 I CA -0.349 60.918 61.300 -0.055 0.000 1.119 219 I CB 1.684 39.688 38.000 0.006 0.000 1.261 219 I HN 0.169 nan 8.210 nan 0.000 0.448 220 V N 4.821 124.514 119.914 -0.368 0.000 2.448 220 V HA 0.489 4.608 4.120 -0.001 0.000 0.295 220 V C -0.183 175.618 176.094 -0.489 0.000 1.025 220 V CA -0.441 61.358 62.300 -0.834 0.000 0.859 220 V CB 1.861 33.054 31.823 -1.051 0.000 0.988 220 V HN 0.692 nan 8.190 nan 0.000 0.431 221 S N 6.368 121.838 115.700 -0.382 0.000 2.640 221 S HA 0.774 5.244 4.470 -0.001 0.000 0.320 221 S C -0.602 174.057 174.600 0.100 0.000 1.097 221 S CA -0.434 57.736 58.200 -0.050 0.000 1.092 221 S CB 0.674 63.918 63.200 0.073 0.000 0.988 221 S HN 0.511 nan 8.310 nan 0.000 0.470 222 L N 3.342 124.607 121.223 0.069 0.000 2.359 222 L HA 0.466 4.805 4.340 -0.001 0.000 0.256 222 L C -1.965 174.975 176.870 0.117 0.000 1.026 222 L CA -2.642 52.294 54.840 0.159 0.000 0.828 222 L CB 2.171 44.300 42.059 0.116 0.000 1.406 222 L HN 0.266 nan 8.230 nan 0.000 0.413 223 P HA -0.126 nan 4.420 nan 0.000 0.218 223 P C -0.304 177.036 177.300 0.065 0.000 1.148 223 P CA 0.926 64.082 63.100 0.093 0.000 0.822 223 P CB -0.037 31.716 31.700 0.088 0.000 0.784 224 D N -2.227 118.207 120.400 0.057 0.000 2.375 224 D HA 0.180 4.819 4.640 -0.001 0.000 0.247 224 D C 0.844 177.158 176.300 0.025 0.000 1.061 224 D CA -0.739 53.284 54.000 0.039 0.000 0.834 224 D CB 1.020 41.841 40.800 0.036 0.000 1.247 224 D HN -0.144 nan 8.370 nan 0.000 0.489 225 I N 0.899 121.478 120.570 0.016 0.000 2.361 225 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 225 I C 2.386 178.501 176.117 -0.004 0.000 1.133 225 I CA 1.854 63.155 61.300 0.002 0.000 1.413 225 I CB -0.221 37.781 38.000 0.003 0.000 1.073 225 I HN 0.638 nan 8.210 nan 0.000 0.424 226 E N -0.181 120.022 120.200 0.006 0.000 2.077 226 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 226 E C 2.332 178.935 176.600 0.005 0.000 0.989 226 E CA 1.340 57.744 56.400 0.006 0.000 0.800 226 E CB -0.430 29.279 29.700 0.014 0.000 0.746 226 E HN 0.715 nan 8.360 nan 0.000 0.452 227 E N -0.925 119.283 120.200 0.013 0.000 2.072 227 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 227 E C 2.115 178.707 176.600 -0.013 0.000 0.985 227 E CA 1.125 57.536 56.400 0.018 0.000 0.801 227 E CB -0.583 29.143 29.700 0.043 0.000 0.750 227 E HN 0.600 nan 8.360 nan 0.000 0.452 228 A N 0.406 123.202 122.820 -0.041 0.000 1.902 228 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 228 A C 2.369 179.875 177.584 -0.130 0.000 1.181 228 A CA 1.572 53.537 52.037 -0.121 0.000 0.623 228 A CB -0.675 18.256 19.000 -0.116 0.000 0.818 228 A HN 0.482 nan 8.150 nan 0.000 0.443 229 L N -0.732 120.447 121.223 -0.073 0.000 2.079 229 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 229 L C 2.639 179.488 176.870 -0.036 0.000 1.081 229 L CA 1.993 56.801 54.840 -0.054 0.000 0.752 229 L CB -0.358 41.685 42.059 -0.027 0.000 0.896 229 L HN 0.444 nan 8.230 nan 0.000 0.433 230 K N 0.031 120.421 120.400 -0.018 0.000 2.057 230 K HA -0.242 4.078 4.320 -0.001 0.000 0.206 230 K C 2.103 178.705 176.600 0.003 0.000 1.050 230 K CA 1.481 57.772 56.287 0.008 0.000 0.935 230 K CB 0.082 32.598 32.500 0.026 0.000 0.715 230 K HN 0.062 nan 8.250 nan 0.000 0.439 231 E N 0.429 120.613 120.200 -0.027 0.000 2.077 231 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 231 E C 1.724 178.270 176.600 -0.090 0.000 0.989 231 E CA 1.129 57.507 56.400 -0.037 0.000 0.800 231 E CB -0.294 29.347 29.700 -0.098 0.000 0.746 231 E HN 0.135 nan 8.360 nan 0.000 0.452 232 V N -0.091 119.724 119.914 -0.166 0.000 2.667 232 V HA -0.177 3.942 4.120 -0.001 0.000 0.252 232 V C 1.844 177.901 176.094 -0.061 0.000 1.065 232 V CA 2.238 64.439 62.300 -0.165 0.000 1.083 232 V CB -0.453 31.255 31.823 -0.192 0.000 0.692 232 V HN 0.403 nan 8.190 nan 0.000 0.468 233 T N -0.264 114.274 114.554 -0.026 0.000 2.770 233 T HA -0.154 4.196 4.350 -0.001 0.000 0.263 233 T C 1.955 176.672 174.700 0.029 0.000 1.039 233 T CA 1.694 63.799 62.100 0.007 0.000 1.142 233 T CB -0.250 68.636 68.868 0.031 0.000 0.868 233 T HN 0.432 nan 8.240 nan 0.000 0.435 234 R N 0.880 121.417 120.500 0.063 0.000 2.103 234 R HA -0.121 4.218 4.340 -0.001 0.000 0.242 234 R C 2.363 178.810 176.300 0.246 0.000 1.142 234 R CA 1.431 57.616 56.100 0.142 0.000 0.960 234 R CB -0.036 30.380 30.300 0.192 0.000 0.858 234 R HN 0.295 nan 8.270 nan 0.000 0.439 235 E N -0.665 119.659 120.200 0.206 0.000 2.107 235 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 235 E C 1.955 178.688 176.600 0.223 0.000 0.982 235 E CA 1.462 58.019 56.400 0.261 0.000 0.809 235 E CB -0.136 29.674 29.700 0.184 0.000 0.756 235 E HN 0.372 nan 8.360 nan 0.000 0.459 236 T N 1.203 115.816 114.554 0.098 0.000 2.777 236 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 236 T C 2.163 176.935 174.700 0.121 0.000 1.040 236 T CA 1.047 63.187 62.100 0.067 0.000 1.141 236 T CB -0.159 68.701 68.868 -0.014 0.000 0.868 236 T HN -0.043 nan 8.240 nan 0.000 0.444 237 V N -0.152 119.768 119.914 0.010 0.000 2.295 237 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 237 V C 2.091 178.144 176.094 -0.068 0.000 1.049 237 V CA 1.470 63.665 62.300 -0.175 0.000 1.024 237 V CB -0.730 30.767 31.823 -0.544 0.000 0.648 237 V HN 0.606 nan 8.190 nan 0.000 0.447 238 W N -0.801 120.593 121.300 0.155 0.000 2.318 238 W HA -0.261 4.399 4.660 -0.001 0.000 0.313 238 W C 2.415 179.029 176.519 0.160 0.000 1.221 238 W CA 1.528 58.984 57.345 0.185 0.000 1.266 238 W CB -0.685 28.887 29.460 0.187 0.000 1.150 238 W HN 0.242 nan 8.180 nan 0.000 0.496 239 F N 0.965 121.074 119.950 0.265 0.000 2.063 239 F HA -0.347 4.180 4.527 -0.001 0.000 0.298 239 F C 2.011 177.890 175.800 0.132 0.000 1.105 239 F CA 2.316 60.391 58.000 0.125 0.000 1.215 239 F CB -0.700 38.340 39.000 0.067 0.000 0.972 239 F HN -0.205 nan 8.300 nan 0.000 0.483 240 I N -0.251 120.532 120.570 0.355 0.000 2.353 240 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 240 I C 2.498 178.712 176.117 0.162 0.000 1.119 240 I CA 1.118 62.599 61.300 0.303 0.000 1.417 240 I CB -0.712 37.419 38.000 0.218 0.000 1.078 240 I HN 0.277 nan 8.210 nan 0.000 0.421 241 Q N 1.687 121.572 119.800 0.140 0.000 2.084 241 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 241 Q C 2.310 178.407 176.000 0.162 0.000 0.978 241 Q CA 1.784 57.678 55.803 0.151 0.000 0.844 241 Q CB -0.020 28.856 28.738 0.229 0.000 0.898 241 Q HN 0.477 nan 8.270 nan 0.000 0.426 242 R N -0.492 120.095 120.500 0.147 0.000 2.062 242 R HA 0.026 4.366 4.340 -0.001 0.000 0.229 242 R C 2.538 178.800 176.300 -0.064 0.000 1.128 242 R CA 1.026 57.150 56.100 0.040 0.000 0.960 242 R CB -0.184 30.105 30.300 -0.019 0.000 0.855 242 R HN 0.166 nan 8.270 nan 0.000 0.432 243 R N 0.765 121.162 120.500 -0.172 0.000 2.148 243 R HA -0.065 4.274 4.340 -0.001 0.000 0.227 243 R C 1.503 177.786 176.300 -0.029 0.000 1.103 243 R CA 1.106 57.056 56.100 -0.249 0.000 0.983 243 R CB 0.064 29.973 30.300 -0.652 0.000 0.874 243 R HN 0.209 nan 8.270 nan 0.000 0.451 244 K N -0.627 119.824 120.400 0.085 0.000 2.355 244 K HA 0.107 4.427 4.320 -0.001 0.000 0.198 244 K C -0.142 176.499 176.600 0.068 0.000 1.039 244 K CA 0.146 56.502 56.287 0.116 0.000 1.075 244 K CB 0.967 33.554 32.500 0.146 0.000 0.870 244 K HN -0.075 nan 8.250 nan 0.000 0.540 245 T N 2.359 116.948 114.554 0.058 0.000 3.803 245 T HA -0.157 4.192 4.350 -0.001 0.000 0.376 245 T C -0.094 174.643 174.700 0.063 0.000 0.761 245 T CA 0.919 63.055 62.100 0.059 0.000 1.962 245 T CB -1.926 66.966 68.868 0.039 0.000 1.780 245 T HN 0.475 nan 8.240 nan 0.000 0.771 246 I N -3.005 117.607 120.570 0.071 0.000 2.957 246 I HA 0.823 4.992 4.170 -0.001 0.000 0.310 246 I C -2.642 173.519 176.117 0.074 0.000 1.063 246 I CA -3.482 57.853 61.300 0.057 0.000 1.033 246 I CB 1.879 39.900 38.000 0.036 0.000 1.230 246 I HN -0.227 nan 8.210 nan 0.000 0.447 247 P HA 0.065 nan 4.420 nan 0.000 0.269 247 P C 0.170 177.521 177.300 0.084 0.000 1.215 247 P CA -0.033 63.124 63.100 0.094 0.000 0.780 247 P CB 0.400 32.146 31.700 0.077 0.000 0.898 248 F N 2.188 122.101 119.950 -0.062 0.000 2.091 248 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 248 F C 2.169 177.902 175.800 -0.113 0.000 1.103 248 F CA 2.643 60.524 58.000 -0.198 0.000 1.228 248 F CB -0.890 37.901 39.000 -0.350 0.000 0.984 248 F HN 0.349 nan 8.300 nan 0.000 0.477 249 T N -2.495 112.127 114.554 0.114 0.000 2.833 249 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 249 T C 1.497 176.197 174.700 0.000 0.000 1.054 249 T CA 1.744 63.903 62.100 0.098 0.000 1.135 249 T CB -0.789 68.167 68.868 0.147 0.000 0.869 249 T HN 0.281 nan 8.240 nan 0.000 0.466 250 D N 2.031 122.419 120.400 -0.020 0.000 2.097 250 D HA 0.150 4.789 4.640 -0.001 0.000 0.197 250 D C 2.515 178.765 176.300 -0.083 0.000 0.984 250 D CA 1.367 55.344 54.000 -0.038 0.000 0.826 250 D CB -0.599 40.192 40.800 -0.015 0.000 0.973 250 D HN 0.546 nan 8.370 nan 0.000 0.460 251 A N -0.033 122.702 122.820 -0.141 0.000 1.908 251 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 251 A C 1.160 178.629 177.584 -0.193 0.000 1.181 251 A CA 0.873 52.803 52.037 -0.179 0.000 0.627 251 A CB -0.843 18.013 19.000 -0.240 0.000 0.818 251 A HN 0.270 nan 8.150 nan 0.000 0.445 255 A N -0.840 121.929 122.820 -0.085 0.000 2.014 255 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 255 A C 2.183 179.721 177.584 -0.076 0.000 1.163 255 A CA 1.885 53.880 52.037 -0.070 0.000 0.652 255 A CB -0.504 18.470 19.000 -0.042 0.000 0.808 255 A HN 0.394 nan 8.150 nan 0.000 0.449 256 S N -0.708 114.926 115.700 -0.111 0.000 2.402 256 S HA 0.016 4.485 4.470 -0.001 0.000 0.229 256 S C 1.726 176.276 174.600 -0.083 0.000 1.021 256 S CA 1.090 59.217 58.200 -0.121 0.000 0.974 256 S CB -0.311 62.773 63.200 -0.193 0.000 0.800 256 S HN 0.538 nan 8.310 nan 0.000 0.484 257 L N 0.482 121.662 121.223 -0.071 0.000 2.249 257 L HA 0.118 4.458 4.340 -0.001 0.000 0.207 257 L C 2.198 179.061 176.870 -0.013 0.000 1.090 257 L CA 1.155 55.969 54.840 -0.043 0.000 0.802 257 L CB -0.130 41.906 42.059 -0.038 0.000 0.947 257 L HN 0.377 nan 8.230 nan 0.000 0.453 258 S N -2.594 113.096 115.700 -0.016 0.000 2.589 258 S HA 0.197 4.667 4.470 -0.001 0.000 0.235 258 S C 0.369 174.940 174.600 -0.049 0.000 1.051 258 S CA -0.375 57.834 58.200 0.014 0.000 0.978 258 S CB 0.327 63.541 63.200 0.024 0.000 0.929 258 S HN -0.051 nan 8.310 nan 0.000 0.523 259 V N 3.419 123.292 119.914 -0.068 0.000 2.439 259 V HA 0.411 4.530 4.120 -0.001 0.000 0.282 259 V C -0.905 175.151 176.094 -0.062 0.000 1.039 259 V CA -0.640 61.609 62.300 -0.085 0.000 0.913 259 V CB 1.434 33.209 31.823 -0.080 0.000 0.983 259 V HN 0.350 nan 8.190 nan 0.000 0.460 260 D N 4.119 124.478 120.400 -0.068 0.000 2.443 260 D HA 0.283 4.923 4.640 -0.001 0.000 0.221 260 D C -0.197 176.085 176.300 -0.030 0.000 1.097 260 D CA -0.076 53.902 54.000 -0.037 0.000 0.865 260 D CB 1.954 42.743 40.800 -0.018 0.000 1.034 260 D HN 0.217 nan 8.370 nan 0.000 0.511 261 V N 1.857 121.756 119.914 -0.025 0.000 2.686 261 V HA 0.586 4.706 4.120 -0.001 0.000 0.295 261 V C 1.105 177.197 176.094 -0.004 0.000 1.055 261 V CA 0.081 62.370 62.300 -0.019 0.000 1.050 261 V CB 1.437 33.248 31.823 -0.021 0.000 0.984 261 V HN 0.684 nan 8.190 nan 0.000 0.482 262 G N 4.099 112.900 108.800 0.002 0.000 2.815 262 G HA2 0.687 4.646 3.960 -0.001 0.000 0.305 262 G HA3 0.687 4.646 3.960 -0.001 0.000 0.305 262 G C -1.728 173.170 174.900 -0.003 0.000 1.277 262 G CA -0.588 44.517 45.100 0.008 0.000 0.795 262 G HN 0.369 nan 8.290 nan 0.000 0.528 263 I N 0.670 121.238 120.570 -0.003 0.000 2.533 263 I HA 0.423 4.593 4.170 -0.001 0.000 0.290 263 I C 0.569 176.679 176.117 -0.011 0.000 1.056 263 I CA -0.501 60.793 61.300 -0.010 0.000 1.057 263 I CB 1.569 39.563 38.000 -0.010 0.000 1.240 263 I HN 0.467 nan 8.210 nan 0.000 0.423 264 S N 3.919 119.612 115.700 -0.012 0.000 2.384 264 S HA 0.090 4.559 4.470 -0.001 0.000 0.217 264 S C 0.165 174.766 174.600 0.001 0.000 1.041 264 S CA 0.389 58.584 58.200 -0.009 0.000 0.948 264 S CB 0.351 63.545 63.200 -0.009 0.000 0.872 264 S HN 0.771 nan 8.310 nan 0.000 0.512 265 Q N -0.614 119.191 119.800 0.009 0.000 2.462 265 Q HA 0.604 4.943 4.340 -0.001 0.000 0.285 265 Q C -1.113 174.901 176.000 0.024 0.000 1.035 265 Q CA -0.523 55.293 55.803 0.021 0.000 0.799 265 Q CB 1.020 29.783 28.738 0.041 0.000 1.452 265 Q HN 0.152 nan 8.270 nan 0.000 0.404 266 L N 1.326 122.567 121.223 0.029 0.000 3.122 266 L HA 0.334 4.674 4.340 -0.001 0.000 0.274 266 L C 0.452 177.351 176.870 0.048 0.000 1.222 266 L CA 0.010 54.869 54.840 0.031 0.000 1.028 266 L CB 1.050 43.122 42.059 0.022 0.000 1.386 266 L HN 0.736 nan 8.230 nan 0.000 0.578 267 V N -5.709 114.243 119.914 0.062 0.000 3.451 267 V HA 0.382 4.502 4.120 -0.001 0.000 0.288 267 V C 0.522 176.678 176.094 0.104 0.000 1.502 267 V CA -0.314 62.036 62.300 0.085 0.000 1.026 267 V CB 0.053 31.932 31.823 0.092 0.000 0.840 267 V HN 0.205 nan 8.190 nan 0.000 0.437 268 N N 1.759 120.518 118.700 0.098 0.000 2.476 268 N HA 0.482 5.222 4.740 -0.001 0.000 0.276 268 N C -2.087 173.485 175.510 0.104 0.000 1.204 268 N CA -1.889 51.228 53.050 0.113 0.000 0.974 268 N CB 1.006 39.563 38.487 0.116 0.000 1.204 268 N HN -0.034 nan 8.380 nan 0.000 0.543 269 P HA -0.084 nan 4.420 nan 0.000 0.216 269 P C -0.397 176.967 177.300 0.106 0.000 1.150 269 P CA 1.512 64.673 63.100 0.103 0.000 0.843 269 P CB 0.199 31.967 31.700 0.113 0.000 0.787 270 A N -0.257 122.638 122.820 0.124 0.000 2.292 270 A HA 0.421 4.740 4.320 -0.001 0.000 0.319 270 A C 0.067 177.704 177.584 0.088 0.000 1.206 270 A CA -0.506 51.605 52.037 0.123 0.000 0.835 270 A CB 0.586 19.688 19.000 0.169 0.000 1.164 270 A HN -0.170 nan 8.150 nan 0.000 0.505 271 K N 1.716 122.154 120.400 0.064 0.000 2.143 271 K HA 0.469 4.788 4.320 -0.001 0.000 0.272 271 K C -0.645 175.959 176.600 0.007 0.000 1.001 271 K CA -0.133 56.176 56.287 0.036 0.000 0.915 271 K CB 1.339 33.855 32.500 0.026 0.000 1.047 271 K HN 0.604 nan 8.250 nan 0.000 0.458 272 T N 1.422 115.974 114.554 -0.002 0.000 2.770 272 T HA 0.482 4.831 4.350 -0.001 0.000 0.297 272 T C -0.206 174.466 174.700 -0.046 0.000 0.997 272 T CA -0.617 61.463 62.100 -0.033 0.000 0.949 272 T CB 1.187 70.047 68.868 -0.014 0.000 0.941 272 T HN 0.591 nan 8.240 nan 0.000 0.457 273 A N 3.971 126.740 122.820 -0.086 0.000 2.294 273 A HA 0.883 5.202 4.320 -0.001 0.000 0.330 273 A C -0.033 177.500 177.584 -0.085 0.000 1.133 273 A CA -0.864 51.126 52.037 -0.079 0.000 0.836 273 A CB 0.969 19.912 19.000 -0.095 0.000 1.190 273 A HN 0.852 nan 8.150 nan 0.000 0.492 274 K N -0.524 119.850 120.400 -0.042 0.000 2.509 274 K HA 0.827 5.147 4.320 -0.001 0.000 0.266 274 K C -1.170 175.431 176.600 0.001 0.000 0.987 274 K CA -0.666 55.617 56.287 -0.007 0.000 0.868 274 K CB 2.284 34.825 32.500 0.068 0.000 1.421 274 K HN 1.103 nan 8.250 nan 0.000 0.444 275 A N 1.657 124.475 122.820 -0.002 0.000 2.414 275 A HA 0.431 4.751 4.320 -0.001 0.000 0.286 275 A C -1.181 176.319 177.584 -0.139 0.000 1.073 275 A CA -0.807 51.196 52.037 -0.056 0.000 0.727 275 A CB 1.323 20.271 19.000 -0.086 0.000 1.215 275 A HN 0.750 nan 8.150 nan 0.000 0.430 276 R N 3.181 123.552 120.500 -0.215 0.000 2.216 276 R HA 0.531 4.870 4.340 -0.001 0.000 0.332 276 R C -1.247 174.833 176.300 -0.366 0.000 1.056 276 R CA -0.174 55.594 56.100 -0.552 0.000 0.901 276 R CB 0.163 30.176 30.300 -0.479 0.000 1.039 276 R HN 0.655 nan 8.270 nan 0.000 0.456 277 I N 8.068 128.426 120.570 -0.354 0.000 2.371 277 I HA 0.308 4.478 4.170 -0.001 0.000 0.282 277 I C -2.033 173.974 176.117 -0.182 0.000 1.031 277 I CA -2.579 58.613 61.300 -0.180 0.000 1.180 277 I CB 1.740 39.722 38.000 -0.029 0.000 1.336 277 I HN 0.444 nan 8.210 nan 0.000 0.467 278 P HA 0.127 nan 4.420 nan 0.000 0.271 278 P C 0.046 177.104 177.300 -0.404 0.000 1.216 278 P CA -0.285 62.531 63.100 -0.472 0.000 0.776 278 P CB 1.102 32.270 31.700 -0.887 0.000 0.881 279 K N 1.883 122.163 120.400 -0.201 0.000 2.283 279 K HA -0.157 4.162 4.320 -0.001 0.000 0.202 279 K C 1.864 178.476 176.600 0.019 0.000 1.048 279 K CA 1.462 57.776 56.287 0.044 0.000 0.948 279 K CB -0.602 31.893 32.500 -0.009 0.000 0.742 279 K HN 0.573 nan 8.250 nan 0.000 0.458 280 Y N 0.624 120.921 120.300 -0.005 0.000 2.384 280 Y HA -0.168 4.381 4.550 -0.001 0.000 0.289 280 Y C 1.653 177.492 175.900 -0.102 0.000 1.152 280 Y CA 0.706 58.787 58.100 -0.033 0.000 1.258 280 Y CB -1.032 37.402 38.460 -0.043 0.000 0.979 280 Y HN 0.077 nan 8.280 nan 0.000 0.549 281 I N -3.066 117.254 120.570 -0.418 0.000 2.676 281 I HA -0.095 4.074 4.170 -0.001 0.000 0.259 281 I C 0.932 176.757 176.117 -0.487 0.000 1.194 281 I CA 1.402 62.423 61.300 -0.465 0.000 1.473 281 I CB -0.612 36.934 38.000 -0.757 0.000 1.096 281 I HN 0.104 nan 8.210 nan 0.000 0.443 282 F N 1.947 121.926 119.950 0.049 0.000 2.678 282 F HA 0.182 4.708 4.527 -0.001 0.000 0.291 282 F C 1.686 177.523 175.800 0.061 0.000 1.123 282 F CA 0.342 58.374 58.000 0.054 0.000 1.395 282 F CB -0.605 38.437 39.000 0.069 0.000 1.121 282 F HN 0.087 nan 8.300 nan 0.000 0.592 283 T N 0.000 114.676 114.554 0.203 0.000 3.816 283 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 283 T CA 0.000 62.191 62.100 0.151 0.000 1.349 283 T CB 0.000 68.953 68.868 0.142 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658