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 2vp8_1_B DATA FIRST_RESID 29 DATA SEQUENCE HSTLCGRPVA GDRALIMAIV NRTXXXXXXX XXXXXDAAAR DAVHRAVADG DATA SEQUENCE ADVIDVGGXX XXXXXXVDVD TEITRLVPFI EWLRGAYPDQ LISVDTWRAQ DATA SEQUENCE VAKAACAAGA DLINDTWGGV DPAMPEVAAE FGAGLVCAHT XXXXXXXXXX DATA SEQUENCE XXXYGTTTRG VVDAVISQVT AAAERAVAAG VAREKVLIDP AHDFGKNTFH DATA SEQUENCE GLLLLRHVAD LVMTGWPVLM ALSNXXXXXX XXXXXXXERL EGTLAATALA DATA SEQUENCE AAAGARMFRV HEVAATRRVL EMVASIQGVR PP 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 29 H HA 0.000 nan 4.556 nan 0.000 0.296 29 H C 0.000 175.335 175.328 0.012 0.000 0.993 29 H CA 0.000 56.055 56.048 0.012 0.000 1.023 29 H CB 0.000 29.769 29.762 0.011 0.000 1.292 30 S N 0.946 116.605 115.700 -0.068 0.000 2.634 30 S HA 0.534 5.004 4.470 0.000 0.000 0.261 30 S C 0.121 174.644 174.600 -0.128 0.000 1.271 30 S CA 0.253 58.385 58.200 -0.113 0.000 0.985 30 S CB 0.722 63.905 63.200 -0.028 0.000 0.968 30 S HN 0.820 nan 8.310 nan 0.000 0.568 31 T N 0.400 114.899 114.554 -0.092 0.000 2.824 31 T HA 0.640 4.990 4.350 0.000 0.000 0.282 31 T C -0.800 173.896 174.700 -0.006 0.000 0.993 31 T CA -0.707 61.368 62.100 -0.041 0.000 0.967 31 T CB 0.624 69.462 68.868 -0.052 0.000 0.960 31 T HN 0.401 nan 8.240 nan 0.000 0.441 32 L N 3.056 124.288 121.223 0.016 0.000 2.346 32 L HA 0.409 4.749 4.340 0.000 0.000 0.276 32 L C 0.037 176.923 176.870 0.027 0.000 1.006 32 L CA -0.868 53.987 54.840 0.024 0.000 0.817 32 L CB 1.384 43.462 42.059 0.030 0.000 1.272 32 L HN 1.162 nan 8.230 nan 0.000 0.421 33 C N 3.847 123.165 119.300 0.030 0.000 3.989 33 C HA -0.173 4.287 4.460 0.000 0.000 0.297 33 C C 1.516 176.523 174.990 0.028 0.000 1.435 33 C CA 0.663 59.700 59.018 0.032 0.000 2.040 33 C CB -2.817 24.943 27.740 0.033 0.000 1.308 33 C HN 1.328 nan 8.230 nan 0.000 0.704 34 G N -0.489 108.324 108.800 0.023 0.000 2.168 34 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 34 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 34 G C 0.021 174.938 174.900 0.028 0.000 0.977 34 G CA 0.685 45.798 45.100 0.022 0.000 0.659 34 G HN 0.695 nan 8.290 nan 0.000 0.533 35 R N 0.304 120.823 120.500 0.033 0.000 2.589 35 R HA 0.474 4.814 4.340 0.000 0.000 0.293 35 R C -2.570 173.772 176.300 0.069 0.000 0.963 35 R CA -2.414 53.714 56.100 0.046 0.000 0.905 35 R CB 1.283 31.604 30.300 0.035 0.000 1.144 35 R HN 0.108 nan 8.270 nan 0.000 0.459 36 P HA 0.032 nan 4.420 nan 0.000 0.265 36 P C -0.460 176.932 177.300 0.153 0.000 1.193 36 P CA 0.132 63.371 63.100 0.232 0.000 0.765 36 P CB 0.835 32.661 31.700 0.209 0.000 0.823 37 V N 2.479 122.498 119.914 0.174 0.000 3.048 37 V HA 0.507 4.627 4.120 0.000 0.000 0.303 37 V C -0.319 175.845 176.094 0.117 0.000 1.214 37 V CA -1.071 61.289 62.300 0.100 0.000 0.984 37 V CB 2.313 34.174 31.823 0.062 0.000 1.054 37 V HN 0.752 nan 8.190 nan 0.000 0.430 38 A N 2.995 125.866 122.820 0.085 0.000 2.587 38 A HA 0.450 4.770 4.320 0.000 0.000 0.235 38 A C 1.288 178.920 177.584 0.081 0.000 1.044 38 A CA 0.832 52.917 52.037 0.082 0.000 0.754 38 A CB 0.207 19.243 19.000 0.059 0.000 0.968 38 A HN 1.580 nan 8.150 nan 0.000 0.509 39 G N 0.350 109.202 108.800 0.086 0.000 2.939 39 G HA2 0.185 4.145 3.960 0.000 0.000 0.216 39 G HA3 0.185 4.145 3.960 0.000 0.000 0.216 39 G C 0.345 175.274 174.900 0.047 0.000 1.125 39 G CA 0.804 45.942 45.100 0.062 0.000 0.766 39 G HN 0.820 nan 8.290 nan 0.000 0.541 40 D N -0.126 120.302 120.400 0.048 0.000 2.501 40 D HA 0.165 4.805 4.640 0.000 0.000 0.226 40 D C 0.728 177.050 176.300 0.036 0.000 1.198 40 D CA -0.495 53.528 54.000 0.037 0.000 0.830 40 D CB 0.121 40.941 40.800 0.033 0.000 1.014 40 D HN 0.565 nan 8.370 nan 0.000 0.496 41 R N -2.165 118.362 120.500 0.045 0.000 2.774 41 R HA 0.656 4.996 4.340 0.000 0.000 0.279 41 R C -1.319 175.027 176.300 0.075 0.000 1.022 41 R CA -1.019 55.112 56.100 0.053 0.000 0.855 41 R CB 0.239 30.564 30.300 0.042 0.000 1.279 41 R HN -0.108 nan 8.270 nan 0.000 0.485 42 A N 1.504 124.389 122.820 0.108 0.000 2.466 42 A HA 0.415 4.735 4.320 0.000 0.000 0.238 42 A C 0.026 177.709 177.584 0.165 0.000 1.074 42 A CA -0.290 51.848 52.037 0.168 0.000 0.774 42 A CB 0.027 19.216 19.000 0.316 0.000 1.015 42 A HN 0.491 nan 8.150 nan 0.000 0.498 43 L N 0.731 122.052 121.223 0.163 0.000 2.399 43 L HA 0.520 4.860 4.340 0.000 0.000 0.265 43 L C -0.364 176.609 176.870 0.171 0.000 1.089 43 L CA -0.372 54.544 54.840 0.127 0.000 0.802 43 L CB 0.973 43.081 42.059 0.082 0.000 1.180 43 L HN 0.539 nan 8.230 nan 0.000 0.454 44 I N 2.130 122.771 120.570 0.117 0.000 2.389 44 I HA 0.350 4.520 4.170 0.000 0.000 0.288 44 I C -0.268 175.892 176.117 0.073 0.000 0.999 44 I CA -0.218 61.151 61.300 0.115 0.000 1.129 44 I CB 1.853 39.898 38.000 0.076 0.000 1.288 44 I HN 0.578 nan 8.210 nan 0.000 0.444 45 M N 6.389 126.033 119.600 0.074 0.000 2.088 45 M HA 0.613 5.093 4.480 0.000 0.000 0.346 45 M C -0.614 175.700 176.300 0.024 0.000 1.111 45 M CA -0.434 54.891 55.300 0.041 0.000 1.017 45 M CB 1.012 33.634 32.600 0.038 0.000 1.568 45 M HN 0.712 nan 8.290 nan 0.000 0.445 46 A N 6.842 129.670 122.820 0.013 0.000 2.276 46 A HA 0.530 4.850 4.320 0.000 0.000 0.300 46 A C -0.368 177.211 177.584 -0.007 0.000 1.235 46 A CA -0.654 51.385 52.037 0.003 0.000 0.867 46 A CB 0.017 19.026 19.000 0.015 0.000 1.137 46 A HN 0.955 nan 8.150 nan 0.000 0.527 47 I N 3.179 123.707 120.570 -0.070 0.000 2.436 47 I HA 0.176 4.346 4.170 0.000 0.000 0.289 47 I C -0.525 175.600 176.117 0.014 0.000 1.083 47 I CA 0.122 61.372 61.300 -0.083 0.000 1.372 47 I CB 0.798 38.606 38.000 -0.320 0.000 1.408 47 I HN 0.259 nan 8.210 nan 0.000 0.516 48 V N 7.066 127.024 119.914 0.074 0.000 2.483 48 V HA 0.364 4.484 4.120 0.000 0.000 0.297 48 V C -0.204 175.940 176.094 0.083 0.000 1.027 48 V CA -0.803 61.568 62.300 0.119 0.000 0.855 48 V CB 1.656 33.615 31.823 0.226 0.000 0.995 48 V HN 0.647 nan 8.190 nan 0.000 0.424 49 N N 3.875 122.588 118.700 0.021 0.000 2.405 49 N HA 0.524 5.264 4.740 0.000 0.000 0.299 49 N C -0.220 175.179 175.510 -0.185 0.000 1.075 49 N CA -0.808 52.213 53.050 -0.048 0.000 0.884 49 N CB 1.969 40.457 38.487 0.002 0.000 1.194 49 N HN 0.451 nan 8.380 nan 0.000 0.491 50 R N 0.068 120.403 120.500 -0.275 0.000 2.652 50 R HA 0.414 4.754 4.340 0.000 0.000 0.271 50 R C 0.506 176.701 176.300 -0.176 0.000 1.129 50 R CA -0.055 55.842 56.100 -0.338 0.000 1.200 50 R CB 0.513 30.602 30.300 -0.352 0.000 1.146 50 R HN 0.615 nan 8.270 nan 0.000 0.581 65 A N 1.615 124.364 122.820 -0.118 0.000 1.877 65 A HA 0.198 4.518 4.320 0.000 0.000 0.216 65 A C 2.362 179.911 177.584 -0.059 0.000 1.186 65 A CA 3.235 55.219 52.037 -0.088 0.000 0.620 65 A CB -1.156 17.819 19.000 -0.042 0.000 0.822 65 A HN 0.508 nan 8.150 nan 0.000 0.443 66 A N -0.127 122.664 122.820 -0.050 0.000 1.917 66 A HA 0.060 4.380 4.320 0.000 0.000 0.219 66 A C 2.512 180.078 177.584 -0.030 0.000 1.182 66 A CA 2.457 54.478 52.037 -0.027 0.000 0.633 66 A CB -1.058 17.923 19.000 -0.032 0.000 0.819 66 A HN 1.120 nan 8.150 nan 0.000 0.448 67 A N -0.657 122.112 122.820 -0.085 0.000 1.898 67 A HA -0.134 4.186 4.320 0.000 0.000 0.216 67 A C 2.259 179.888 177.584 0.076 0.000 1.181 67 A CA 1.416 53.408 52.037 -0.076 0.000 0.620 67 A CB -0.478 18.302 19.000 -0.366 0.000 0.819 67 A HN 0.526 nan 8.150 nan 0.000 0.442 68 R N -0.330 120.118 120.500 -0.086 0.000 2.083 68 R HA -0.154 4.186 4.340 0.000 0.000 0.237 68 R C 1.672 177.861 176.300 -0.185 0.000 1.137 68 R CA 1.715 57.619 56.100 -0.327 0.000 0.951 68 R CB -0.484 29.486 30.300 -0.551 0.000 0.851 68 R HN 0.491 nan 8.270 nan 0.000 0.434 69 D N 0.296 120.700 120.400 0.006 0.000 2.117 69 D HA -0.114 4.526 4.640 0.000 0.000 0.197 69 D C 1.796 178.176 176.300 0.134 0.000 0.987 69 D CA 1.411 55.503 54.000 0.153 0.000 0.829 69 D CB -0.319 40.560 40.800 0.132 0.000 0.961 69 D HN 0.228 nan 8.370 nan 0.000 0.460 70 A N 0.664 123.542 122.820 0.096 0.000 1.892 70 A HA -0.194 4.126 4.320 0.000 0.000 0.218 70 A C 2.550 180.209 177.584 0.125 0.000 1.188 70 A CA 1.647 53.749 52.037 0.108 0.000 0.631 70 A CB -0.861 18.200 19.000 0.101 0.000 0.822 70 A HN 0.162 nan 8.150 nan 0.000 0.447 71 V N -0.461 119.541 119.914 0.147 0.000 2.261 71 V HA -0.311 3.809 4.120 0.000 0.000 0.246 71 V C 2.287 178.452 176.094 0.117 0.000 1.047 71 V CA 2.404 64.781 62.300 0.129 0.000 1.015 71 V CB -1.273 30.686 31.823 0.227 0.000 0.642 71 V HN 0.771 nan 8.190 nan 0.000 0.446 72 H N -0.606 118.632 119.070 0.280 0.000 2.390 72 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 72 H C 2.623 178.028 175.328 0.127 0.000 1.106 72 H CA 1.815 58.020 56.048 0.261 0.000 1.297 72 H CB 0.006 29.944 29.762 0.293 0.000 1.375 72 H HN 0.226 nan 8.280 nan 0.000 0.509 73 R N 0.380 121.014 120.500 0.223 0.000 2.066 73 R HA -0.075 4.265 4.340 0.000 0.000 0.232 73 R C 2.557 178.904 176.300 0.077 0.000 1.131 73 R CA 0.929 57.109 56.100 0.134 0.000 0.955 73 R CB -0.173 30.196 30.300 0.114 0.000 0.851 73 R HN 0.304 nan 8.270 nan 0.000 0.432 74 A N 0.259 123.113 122.820 0.057 0.000 1.908 74 A HA -0.131 4.190 4.320 0.000 0.000 0.218 74 A C 2.246 179.812 177.584 -0.029 0.000 1.181 74 A CA 1.617 53.664 52.037 0.017 0.000 0.627 74 A CB -0.602 18.406 19.000 0.015 0.000 0.818 74 A HN 0.194 nan 8.150 nan 0.000 0.445 75 V N -0.076 119.782 119.914 -0.094 0.000 2.295 75 V HA -0.268 3.852 4.120 0.000 0.000 0.246 75 V C 3.054 179.113 176.094 -0.058 0.000 1.049 75 V CA 1.996 64.189 62.300 -0.178 0.000 1.024 75 V CB -1.366 30.158 31.823 -0.498 0.000 0.648 75 V HN 0.618 nan 8.190 nan 0.000 0.447 76 A N -0.262 122.565 122.820 0.010 0.000 1.978 76 A HA -0.244 4.076 4.320 0.000 0.000 0.220 76 A C 1.757 179.356 177.584 0.025 0.000 1.170 76 A CA 2.139 54.200 52.037 0.040 0.000 0.636 76 A CB -0.483 18.560 19.000 0.072 0.000 0.810 76 A HN 0.566 nan 8.150 nan 0.000 0.448 77 D N -1.794 118.617 120.400 0.019 0.000 2.349 77 D HA 0.338 4.978 4.640 0.000 0.000 0.214 77 D C 1.083 177.388 176.300 0.009 0.000 1.063 77 D CA 1.002 55.012 54.000 0.017 0.000 0.847 77 D CB 0.219 41.033 40.800 0.024 0.000 0.933 77 D HN 0.572 nan 8.370 nan 0.000 0.513 78 G N 0.468 109.267 108.800 -0.002 0.000 2.140 78 G HA2 -0.134 3.826 3.960 0.000 0.000 0.211 78 G HA3 -0.134 3.826 3.960 0.000 0.000 0.211 78 G C 0.448 175.347 174.900 -0.002 0.000 1.013 78 G CA -0.107 44.992 45.100 -0.003 0.000 0.705 78 G HN 0.522 nan 8.290 nan 0.000 0.508 79 A N -0.117 122.694 122.820 -0.015 0.000 2.520 79 A HA 0.522 4.842 4.320 0.000 0.000 0.245 79 A C 1.183 178.757 177.584 -0.017 0.000 1.072 79 A CA 0.853 52.883 52.037 -0.011 0.000 0.761 79 A CB 0.316 19.303 19.000 -0.023 0.000 1.004 79 A HN 0.294 nan 8.150 nan 0.000 0.499 80 D N 0.866 121.271 120.400 0.008 0.000 2.301 80 D HA 0.106 4.746 4.640 0.000 0.000 0.206 80 D C -0.020 176.283 176.300 0.005 0.000 0.979 80 D CA 1.129 55.137 54.000 0.013 0.000 0.874 80 D CB 0.439 41.261 40.800 0.037 0.000 0.968 80 D HN 0.279 nan 8.370 nan 0.000 0.510 81 V N 2.223 122.141 119.914 0.007 0.000 2.656 81 V HA 0.269 4.389 4.120 0.000 0.000 0.307 81 V C -0.404 175.689 176.094 -0.002 0.000 1.051 81 V CA -0.806 61.496 62.300 0.004 0.000 0.893 81 V CB 2.986 34.820 31.823 0.018 0.000 0.999 81 V HN -0.064 nan 8.190 nan 0.000 0.426 82 I N 2.913 123.478 120.570 -0.009 0.000 2.312 82 I HA 0.346 4.516 4.170 0.000 0.000 0.290 82 I C -0.279 175.859 176.117 0.035 0.000 1.008 82 I CA -0.192 61.113 61.300 0.008 0.000 1.226 82 I CB 1.204 39.198 38.000 -0.010 0.000 1.371 82 I HN 0.697 nan 8.210 nan 0.000 0.468 83 D N 6.468 126.896 120.400 0.047 0.000 2.443 83 D HA 0.312 4.952 4.640 0.000 0.000 0.221 83 D C -0.585 175.771 176.300 0.093 0.000 1.097 83 D CA -0.200 53.834 54.000 0.057 0.000 0.865 83 D CB 1.020 41.843 40.800 0.038 0.000 1.034 83 D HN 0.175 nan 8.370 nan 0.000 0.511 84 V N 3.769 123.758 119.914 0.124 0.000 2.461 84 V HA 0.709 4.829 4.120 0.000 0.000 0.275 84 V C 1.178 177.352 176.094 0.133 0.000 1.047 84 V CA -0.162 62.256 62.300 0.197 0.000 0.955 84 V CB 1.008 33.002 31.823 0.286 0.000 0.988 84 V HN 0.635 nan 8.190 nan 0.000 0.471 85 G N 2.870 111.733 108.800 0.105 0.000 3.105 85 G HA2 0.833 4.793 3.960 0.000 0.000 0.277 85 G HA3 0.833 4.793 3.960 0.000 0.000 0.277 85 G C -0.374 174.546 174.900 0.034 0.000 1.375 85 G CA -0.247 44.898 45.100 0.075 0.000 0.962 85 G HN 1.000 nan 8.290 nan 0.000 0.541 96 D N -1.345 119.056 120.400 0.002 0.000 2.677 96 D HA 0.565 5.205 4.640 0.000 0.000 0.298 96 D C 0.024 176.292 176.300 -0.054 0.000 1.250 96 D CA 0.448 54.435 54.000 -0.021 0.000 0.888 96 D CB 2.304 43.093 40.800 -0.020 0.000 1.397 96 D HN -0.033 nan 8.370 nan 0.000 0.461 97 V N 0.126 119.998 119.914 -0.069 0.000 3.013 97 V HA -0.044 4.076 4.120 0.000 0.000 0.238 97 V C 1.150 177.199 176.094 -0.074 0.000 1.161 97 V CA 0.816 63.055 62.300 -0.102 0.000 1.170 97 V CB -0.105 31.645 31.823 -0.123 0.000 0.917 97 V HN 0.375 nan 8.190 nan 0.000 0.478 98 D N 1.553 121.922 120.400 -0.052 0.000 2.097 98 D HA -0.189 4.451 4.640 0.000 0.000 0.195 98 D C 2.273 178.554 176.300 -0.031 0.000 0.989 98 D CA 2.166 56.143 54.000 -0.038 0.000 0.827 98 D CB -0.595 40.189 40.800 -0.028 0.000 0.966 98 D HN 0.581 nan 8.370 nan 0.000 0.456 99 T N -1.540 112.998 114.554 -0.028 0.000 2.857 99 T HA -0.112 4.238 4.350 0.000 0.000 0.266 99 T C 1.816 176.502 174.700 -0.023 0.000 1.048 99 T CA 1.090 63.178 62.100 -0.021 0.000 1.139 99 T CB -0.261 68.597 68.868 -0.016 0.000 0.874 99 T HN 0.136 nan 8.240 nan 0.000 0.455 100 E N 0.304 120.484 120.200 -0.033 0.000 2.110 100 E HA -0.117 4.233 4.350 0.000 0.000 0.193 100 E C 2.069 178.649 176.600 -0.034 0.000 0.988 100 E CA 1.027 57.405 56.400 -0.036 0.000 0.804 100 E CB -0.090 29.575 29.700 -0.058 0.000 0.745 100 E HN 0.442 nan 8.360 nan 0.000 0.458 101 I N 1.242 121.787 120.570 -0.040 0.000 2.142 101 I HA -0.225 3.945 4.170 0.000 0.000 0.240 101 I C 2.658 178.770 176.117 -0.008 0.000 1.078 101 I CA 1.841 63.123 61.300 -0.031 0.000 1.343 101 I CB -1.655 36.323 38.000 -0.038 0.000 1.046 101 I HN 0.240 nan 8.210 nan 0.000 0.405 102 T N -1.753 112.796 114.554 -0.008 0.000 3.155 102 T HA -0.030 4.320 4.350 0.000 0.000 0.264 102 T C 1.769 176.474 174.700 0.009 0.000 1.160 102 T CA 0.564 62.666 62.100 0.004 0.000 1.075 102 T CB -0.108 68.759 68.868 -0.001 0.000 0.921 102 T HN 0.312 nan 8.240 nan 0.000 0.533 103 R N -0.382 120.121 120.500 0.005 0.000 2.164 103 R HA 0.402 4.742 4.340 0.000 0.000 0.198 103 R C 2.177 178.500 176.300 0.039 0.000 1.028 103 R CA 0.195 56.296 56.100 0.002 0.000 1.083 103 R CB -0.075 30.212 30.300 -0.022 0.000 1.026 103 R HN 0.362 nan 8.270 nan 0.000 0.514 104 L N 0.290 121.543 121.223 0.051 0.000 2.162 104 L HA -0.032 4.308 4.340 0.000 0.000 0.205 104 L C 2.315 179.268 176.870 0.140 0.000 1.086 104 L CA 0.567 55.472 54.840 0.108 0.000 0.778 104 L CB -0.221 41.874 42.059 0.061 0.000 0.928 104 L HN -0.049 nan 8.230 nan 0.000 0.446 105 V N 0.736 120.698 119.914 0.079 0.000 2.255 105 V HA -0.173 3.947 4.120 0.000 0.000 0.247 105 V C -0.245 175.911 176.094 0.103 0.000 1.051 105 V CA 2.150 64.489 62.300 0.065 0.000 1.018 105 V CB -1.504 30.336 31.823 0.029 0.000 0.641 105 V HN 0.319 nan 8.190 nan 0.000 0.445 106 P HA -0.164 nan 4.420 nan 0.000 0.218 106 P C 1.650 179.095 177.300 0.241 0.000 1.149 106 P CA 1.385 64.574 63.100 0.148 0.000 0.817 106 P CB -0.106 31.667 31.700 0.120 0.000 0.785 107 F N 0.009 120.017 119.950 0.096 0.000 2.128 107 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 107 F C 2.039 177.972 175.800 0.221 0.000 1.100 107 F CA 1.210 59.300 58.000 0.150 0.000 1.260 107 F CB -0.844 38.202 39.000 0.076 0.000 1.009 107 F HN -0.253 nan 8.300 nan 0.000 0.476 108 I N 0.237 120.866 120.570 0.099 0.000 2.179 108 I HA -0.287 3.883 4.170 0.000 0.000 0.242 108 I C 2.353 178.458 176.117 -0.019 0.000 1.088 108 I CA 1.573 62.863 61.300 -0.017 0.000 1.357 108 I CB -0.568 37.444 38.000 0.021 0.000 1.051 108 I HN 0.159 nan 8.210 nan 0.000 0.409 109 E N -0.175 120.051 120.200 0.043 0.000 2.070 109 E HA -0.313 4.037 4.350 0.000 0.000 0.197 109 E C 1.918 178.540 176.600 0.038 0.000 1.004 109 E CA 2.006 58.430 56.400 0.040 0.000 0.805 109 E CB -0.299 29.444 29.700 0.072 0.000 0.744 109 E HN 0.589 nan 8.360 nan 0.000 0.451 110 W N 1.323 122.578 121.300 -0.076 0.000 2.358 110 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 110 W C 2.002 178.441 176.519 -0.132 0.000 1.208 110 W CA 0.938 58.232 57.345 -0.086 0.000 1.274 110 W CB -0.339 29.085 29.460 -0.060 0.000 1.138 110 W HN 0.092 nan 8.180 nan 0.000 0.515 111 L N 1.915 122.982 121.223 -0.259 0.000 2.017 111 L HA -0.115 4.225 4.340 0.000 0.000 0.208 111 L C 2.512 179.160 176.870 -0.370 0.000 1.073 111 L CA 2.481 57.036 54.840 -0.474 0.000 0.745 111 L CB -1.593 40.281 42.059 -0.309 0.000 0.894 111 L HN 0.109 nan 8.230 nan 0.000 0.432 112 R N -0.297 120.067 120.500 -0.226 0.000 2.096 112 R HA -0.076 4.264 4.340 0.000 0.000 0.235 112 R C 2.210 178.390 176.300 -0.200 0.000 1.127 112 R CA 1.507 57.515 56.100 -0.152 0.000 0.968 112 R CB -0.987 29.259 30.300 -0.090 0.000 0.861 112 R HN 0.499 nan 8.270 nan 0.000 0.440 113 G N -0.616 108.018 108.800 -0.277 0.000 2.418 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 113 G C 1.487 176.149 174.900 -0.396 0.000 1.158 113 G CA 0.693 45.623 45.100 -0.284 0.000 0.771 113 G HN 0.474 nan 8.290 nan 0.000 0.545 114 A N -0.680 121.736 122.820 -0.675 0.000 1.898 114 A HA 0.304 4.624 4.320 0.000 0.000 0.214 114 A C 0.637 177.739 177.584 -0.804 0.000 1.183 114 A CA 0.500 52.040 52.037 -0.827 0.000 0.622 114 A CB -0.109 18.131 19.000 -1.267 0.000 0.824 114 A HN 0.366 nan 8.150 nan 0.000 0.444 115 Y N -1.142 118.970 120.300 -0.314 0.000 2.787 115 Y HA 0.331 4.881 4.550 0.000 0.000 0.352 115 Y C -2.051 173.760 175.900 -0.149 0.000 1.027 115 Y CA -1.999 55.989 58.100 -0.187 0.000 1.219 115 Y CB 1.281 39.642 38.460 -0.165 0.000 1.110 115 Y HN 0.182 nan 8.280 nan 0.000 0.614 116 P HA -0.132 nan 4.420 nan 0.000 0.218 116 P C 0.590 177.894 177.300 0.006 0.000 1.149 116 P CA 1.537 64.621 63.100 -0.028 0.000 0.817 116 P CB 0.469 32.145 31.700 -0.040 0.000 0.785 117 D N -1.449 118.970 120.400 0.031 0.000 2.342 117 D HA 0.036 4.676 4.640 0.000 0.000 0.221 117 D C 0.527 176.847 176.300 0.032 0.000 1.101 117 D CA 0.214 54.233 54.000 0.033 0.000 0.837 117 D CB 0.136 40.957 40.800 0.035 0.000 0.938 117 D HN 0.173 nan 8.370 nan 0.000 0.508 118 Q N 1.470 121.288 119.800 0.029 0.000 2.261 118 Q HA 0.225 4.565 4.340 0.000 0.000 0.252 118 Q C -0.781 175.214 176.000 -0.009 0.000 0.915 118 Q CA -0.653 55.147 55.803 -0.006 0.000 0.915 118 Q CB 1.040 29.753 28.738 -0.041 0.000 1.204 118 Q HN 0.008 nan 8.270 nan 0.000 0.421 119 L N 5.834 127.052 121.223 -0.008 0.000 2.313 119 L HA 0.444 4.784 4.340 0.000 0.000 0.282 119 L C -1.210 175.655 176.870 -0.009 0.000 1.092 119 L CA 0.363 55.203 54.840 0.000 0.000 0.831 119 L CB 0.081 42.148 42.059 0.012 0.000 1.159 119 L HN 0.725 nan 8.230 nan 0.000 0.442 120 I N 4.811 125.376 120.570 -0.008 0.000 2.377 120 I HA 0.447 4.617 4.170 0.000 0.000 0.293 120 I C 0.067 176.185 176.117 0.003 0.000 0.987 120 I CA -0.317 60.978 61.300 -0.009 0.000 1.185 120 I CB 1.728 39.715 38.000 -0.022 0.000 1.341 120 I HN 0.795 nan 8.210 nan 0.000 0.455 121 S N 5.406 121.114 115.700 0.014 0.000 2.568 121 S HA 0.694 5.164 4.470 0.000 0.000 0.302 121 S C -0.833 173.786 174.600 0.031 0.000 1.082 121 S CA -0.786 57.425 58.200 0.019 0.000 1.009 121 S CB 2.238 65.453 63.200 0.024 0.000 1.069 121 S HN 0.408 nan 8.310 nan 0.000 0.500 122 V N 1.805 121.732 119.914 0.022 0.000 2.417 122 V HA 0.423 4.543 4.120 0.000 0.000 0.291 122 V C -0.866 175.253 176.094 0.043 0.000 1.024 122 V CA -0.619 61.700 62.300 0.031 0.000 0.861 122 V CB 1.335 33.157 31.823 -0.000 0.000 0.985 122 V HN 1.056 nan 8.190 nan 0.000 0.436 123 D N 4.970 125.410 120.400 0.067 0.000 2.470 123 D HA 0.299 4.939 4.640 0.000 0.000 0.226 123 D C -0.213 176.153 176.300 0.111 0.000 1.196 123 D CA 0.577 54.633 54.000 0.094 0.000 0.979 123 D CB 0.267 41.131 40.800 0.107 0.000 1.059 123 D HN 0.710 nan 8.370 nan 0.000 0.515 124 T N 3.115 117.728 114.554 0.099 0.000 2.923 124 T HA 0.378 4.728 4.350 0.000 0.000 0.311 124 T C 0.293 175.068 174.700 0.125 0.000 1.183 124 T CA -0.821 61.317 62.100 0.064 0.000 1.020 124 T CB 0.557 69.378 68.868 -0.078 0.000 1.165 124 T HN 0.401 nan 8.240 nan 0.000 0.482 125 W N 3.492 124.798 121.300 0.009 0.000 3.058 125 W HA 0.394 5.054 4.660 -0.000 0.000 0.306 125 W C 0.044 176.501 176.519 -0.104 0.000 1.188 125 W CA -0.591 56.726 57.345 -0.047 0.000 1.651 125 W CB -0.140 29.212 29.460 -0.180 0.000 1.051 125 W HN 0.366 nan 8.180 nan 0.000 0.592 126 R N 1.270 121.351 120.500 -0.698 0.000 2.265 126 R HA 0.413 4.753 4.340 0.000 0.000 0.319 126 R C 1.290 177.398 176.300 -0.320 0.000 1.006 126 R CA 0.278 55.968 56.100 -0.682 0.000 0.880 126 R CB 1.823 31.557 30.300 -0.942 0.000 1.077 126 R HN -0.046 nan 8.270 nan 0.000 0.454 127 A N 3.289 125.987 122.820 -0.204 0.000 1.933 127 A HA -0.217 4.103 4.320 0.000 0.000 0.218 127 A C 1.826 179.343 177.584 -0.112 0.000 1.175 127 A CA 1.297 53.267 52.037 -0.113 0.000 0.628 127 A CB -0.185 18.778 19.000 -0.061 0.000 0.814 127 A HN 0.810 nan 8.150 nan 0.000 0.444 128 Q N -0.460 119.257 119.800 -0.137 0.000 2.084 128 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 128 Q C 2.154 178.076 176.000 -0.130 0.000 0.978 128 Q CA 1.735 57.470 55.803 -0.113 0.000 0.844 128 Q CB -0.392 28.275 28.738 -0.119 0.000 0.898 128 Q HN 0.540 nan 8.270 nan 0.000 0.426 129 V N 0.890 120.697 119.914 -0.180 0.000 2.358 129 V HA -0.233 3.887 4.120 0.000 0.000 0.246 129 V C 2.288 178.292 176.094 -0.149 0.000 1.047 129 V CA 1.730 63.929 62.300 -0.168 0.000 1.035 129 V CB -0.985 30.708 31.823 -0.217 0.000 0.658 129 V HN 0.366 nan 8.190 nan 0.000 0.452 130 A N -0.355 122.374 122.820 -0.152 0.000 1.933 130 A HA -0.246 4.074 4.320 0.000 0.000 0.218 130 A C 2.325 179.771 177.584 -0.230 0.000 1.175 130 A CA 2.085 54.032 52.037 -0.150 0.000 0.628 130 A CB -0.461 18.474 19.000 -0.108 0.000 0.814 130 A HN 0.517 nan 8.150 nan 0.000 0.444 131 K N -0.342 119.939 120.400 -0.199 0.000 1.991 131 K HA -0.155 4.165 4.320 0.000 0.000 0.212 131 K C 2.189 178.541 176.600 -0.412 0.000 1.049 131 K CA 1.444 57.571 56.287 -0.266 0.000 0.932 131 K CB -0.346 32.142 32.500 -0.020 0.000 0.717 131 K HN 0.381 nan 8.250 nan 0.000 0.441 132 A N 0.618 123.314 122.820 -0.206 0.000 1.969 132 A HA -0.059 4.261 4.320 0.000 0.000 0.218 132 A C 2.197 179.673 177.584 -0.181 0.000 1.169 132 A CA 1.747 53.693 52.037 -0.152 0.000 0.635 132 A CB -0.561 18.393 19.000 -0.077 0.000 0.810 132 A HN 0.497 nan 8.150 nan 0.000 0.445 133 A N -1.015 121.689 122.820 -0.194 0.000 1.898 133 A HA -0.125 4.195 4.320 0.000 0.000 0.216 133 A C 2.267 179.730 177.584 -0.202 0.000 1.181 133 A CA 1.546 53.495 52.037 -0.146 0.000 0.620 133 A CB -1.185 17.752 19.000 -0.106 0.000 0.819 133 A HN 0.573 nan 8.150 nan 0.000 0.442 134 C N -0.930 118.148 119.300 -0.370 0.000 2.429 134 C HA 0.058 4.518 4.460 0.000 0.000 0.277 134 C C 3.301 178.072 174.990 -0.365 0.000 1.262 134 C CA 0.765 59.521 59.018 -0.436 0.000 1.733 134 C CB -1.297 25.982 27.740 -0.769 0.000 2.010 134 C HN 0.696 nan 8.230 nan 0.000 0.483 135 A N 0.443 122.988 122.820 -0.459 0.000 1.933 135 A HA 0.074 4.394 4.320 0.000 0.000 0.218 135 A C 2.325 179.891 177.584 -0.031 0.000 1.175 135 A CA 1.939 53.923 52.037 -0.088 0.000 0.628 135 A CB -0.758 18.244 19.000 0.003 0.000 0.814 135 A HN 0.581 nan 8.150 nan 0.000 0.444 136 A N -2.062 120.717 122.820 -0.068 0.000 2.067 136 A HA 0.346 4.666 4.320 0.000 0.000 0.219 136 A C 1.795 179.364 177.584 -0.024 0.000 1.158 136 A CA 1.845 53.866 52.037 -0.027 0.000 0.661 136 A CB -0.536 18.452 19.000 -0.021 0.000 0.801 136 A HN 1.718 nan 8.150 nan 0.000 0.452 137 G N -3.147 105.630 108.800 -0.039 0.000 2.559 137 G HA2 0.312 4.272 3.960 0.000 0.000 0.202 137 G HA3 0.312 4.272 3.960 0.000 0.000 0.202 137 G C 0.279 175.161 174.900 -0.031 0.000 0.992 137 G CA 0.031 45.115 45.100 -0.026 0.000 0.764 137 G HN 1.257 nan 8.290 nan 0.000 0.525 138 A N 0.548 123.337 122.820 -0.052 0.000 2.462 138 A HA 0.543 4.863 4.320 0.000 0.000 0.243 138 A C 0.962 178.528 177.584 -0.029 0.000 1.076 138 A CA 0.895 52.906 52.037 -0.043 0.000 0.773 138 A CB 0.324 19.290 19.000 -0.057 0.000 1.010 138 A HN 0.189 nan 8.150 nan 0.000 0.493 139 D N 0.196 120.591 120.400 -0.009 0.000 2.423 139 D HA 0.159 4.799 4.640 0.000 0.000 0.212 139 D C -0.349 175.960 176.300 0.014 0.000 1.060 139 D CA 0.483 54.489 54.000 0.010 0.000 0.872 139 D CB 0.497 41.306 40.800 0.015 0.000 1.012 139 D HN 0.329 nan 8.370 nan 0.000 0.503 140 L N 1.114 122.341 121.223 0.006 0.000 2.464 140 L HA 0.407 4.747 4.340 0.000 0.000 0.266 140 L C -1.586 175.286 176.870 0.003 0.000 0.965 140 L CA -0.671 54.175 54.840 0.011 0.000 0.833 140 L CB 2.222 44.291 42.059 0.017 0.000 1.296 140 L HN -0.220 nan 8.230 nan 0.000 0.405 141 I N 4.122 124.694 120.570 0.003 0.000 2.325 141 I HA 0.338 4.508 4.170 0.000 0.000 0.291 141 I C -0.016 176.108 176.117 0.011 0.000 1.019 141 I CA -0.276 61.024 61.300 -0.000 0.000 1.302 141 I CB 1.038 39.035 38.000 -0.007 0.000 1.401 141 I HN 0.579 nan 8.210 nan 0.000 0.485 142 N N 5.430 124.143 118.700 0.022 0.000 2.949 142 N HA 0.036 4.776 4.740 0.000 0.000 0.243 142 N C -0.518 175.015 175.510 0.039 0.000 1.113 142 N CA -0.363 52.704 53.050 0.028 0.000 0.980 142 N CB 0.154 38.667 38.487 0.043 0.000 1.256 142 N HN 0.399 nan 8.380 nan 0.000 0.508 143 D N 1.478 121.896 120.400 0.031 0.000 2.385 143 D HA -0.046 4.594 4.640 0.000 0.000 0.260 143 D C 0.866 177.171 176.300 0.008 0.000 1.326 143 D CA 0.346 54.388 54.000 0.071 0.000 1.023 143 D CB 0.404 41.242 40.800 0.064 0.000 1.083 143 D HN 0.342 nan 8.370 nan 0.000 0.517 144 T N 2.289 116.868 114.554 0.042 0.000 3.113 144 T HA -0.065 4.285 4.350 0.000 0.000 0.263 144 T C 1.171 175.676 174.700 -0.325 0.000 1.143 144 T CA 0.771 62.732 62.100 -0.233 0.000 1.090 144 T CB -0.055 68.801 68.868 -0.020 0.000 0.922 144 T HN 0.460 nan 8.240 nan 0.000 0.521 145 W N -0.119 121.072 121.300 -0.183 0.000 2.630 145 W HA 0.445 5.105 4.660 0.000 0.000 0.275 145 W C 2.127 178.535 176.519 -0.186 0.000 1.192 145 W CA 0.569 57.797 57.345 -0.195 0.000 1.410 145 W CB 0.118 29.462 29.460 -0.194 0.000 1.075 145 W HN 0.313 nan 8.180 nan 0.000 0.581 146 G N -2.201 106.652 108.800 0.088 0.000 2.901 146 G HA2 0.118 4.078 3.960 0.000 0.000 0.194 146 G HA3 0.118 4.078 3.960 0.000 0.000 0.194 146 G C 0.748 175.662 174.900 0.024 0.000 1.020 146 G CA -0.376 44.726 45.100 0.003 0.000 0.787 146 G HN 0.796 nan 8.290 nan 0.000 0.477 147 G N -0.638 108.202 108.800 0.067 0.000 2.925 147 G HA2 0.259 4.219 3.960 0.000 0.000 0.224 147 G HA3 0.259 4.219 3.960 0.000 0.000 0.224 147 G C 0.856 175.787 174.900 0.052 0.000 1.015 147 G CA 0.587 45.717 45.100 0.049 0.000 1.026 147 G HN 1.137 nan 8.290 nan 0.000 0.608 148 V N -0.139 119.820 119.914 0.074 0.000 2.469 148 V HA -0.023 4.097 4.120 0.000 0.000 0.251 148 V C 1.142 177.280 176.094 0.073 0.000 1.064 148 V CA 1.893 64.215 62.300 0.036 0.000 1.066 148 V CB -0.043 31.729 31.823 -0.084 0.000 0.667 148 V HN 0.466 nan 8.190 nan 0.000 0.461 149 D N 0.347 120.812 120.400 0.108 0.000 2.412 149 D HA 0.200 4.840 4.640 0.000 0.000 0.224 149 D C -1.465 174.856 176.300 0.036 0.000 1.093 149 D CA -2.064 51.977 54.000 0.069 0.000 0.850 149 D CB 2.007 42.837 40.800 0.050 0.000 1.046 149 D HN 0.149 nan 8.370 nan 0.000 0.507 150 P HA -0.074 nan 4.420 nan 0.000 0.222 150 P C 0.905 178.211 177.300 0.010 0.000 1.147 150 P CA 0.409 63.517 63.100 0.014 0.000 0.790 150 P CB 0.329 32.034 31.700 0.009 0.000 0.780 151 A N -0.851 121.973 122.820 0.008 0.000 2.168 151 A HA -0.053 4.267 4.320 0.000 0.000 0.215 151 A C 2.154 179.745 177.584 0.011 0.000 1.152 151 A CA 0.895 52.937 52.037 0.007 0.000 0.716 151 A CB -1.021 17.979 19.000 0.000 0.000 0.794 151 A HN 0.070 nan 8.150 nan 0.000 0.465 152 M N 0.789 120.396 119.600 0.010 0.000 2.080 152 M HA -0.050 4.430 4.480 0.000 0.000 0.260 152 M C -1.034 175.277 176.300 0.019 0.000 1.068 152 M CA 1.849 57.156 55.300 0.012 0.000 1.109 152 M CB -1.102 31.507 32.600 0.016 0.000 1.342 152 M HN 0.140 nan 8.290 nan 0.000 0.405 153 P HA -0.125 nan 4.420 nan 0.000 0.217 153 P C 1.110 178.427 177.300 0.028 0.000 1.150 153 P CA 1.299 64.408 63.100 0.015 0.000 0.832 153 P CB -0.059 31.643 31.700 0.004 0.000 0.787 154 E N -0.546 119.670 120.200 0.027 0.000 2.070 154 E HA -0.159 4.191 4.350 0.000 0.000 0.197 154 E C 1.923 178.559 176.600 0.061 0.000 1.004 154 E CA 1.204 57.624 56.400 0.032 0.000 0.805 154 E CB -1.052 28.662 29.700 0.023 0.000 0.744 154 E HN -0.048 nan 8.360 nan 0.000 0.451 155 V N 0.625 120.587 119.914 0.080 0.000 2.261 155 V HA -0.308 3.812 4.120 0.000 0.000 0.246 155 V C 2.269 178.488 176.094 0.209 0.000 1.047 155 V CA 1.895 64.290 62.300 0.159 0.000 1.015 155 V CB -1.004 30.881 31.823 0.103 0.000 0.642 155 V HN 0.410 nan 8.190 nan 0.000 0.446 156 A N 0.062 122.952 122.820 0.117 0.000 1.908 156 A HA -0.178 4.142 4.320 0.000 0.000 0.218 156 A C 2.433 180.086 177.584 0.115 0.000 1.181 156 A CA 2.394 54.495 52.037 0.108 0.000 0.627 156 A CB -0.859 18.175 19.000 0.056 0.000 0.818 156 A HN 0.601 nan 8.150 nan 0.000 0.445 157 A N -0.323 122.545 122.820 0.080 0.000 1.858 157 A HA -0.206 4.114 4.320 0.000 0.000 0.216 157 A C 2.071 179.676 177.584 0.035 0.000 1.190 157 A CA 1.902 53.969 52.037 0.051 0.000 0.617 157 A CB -0.651 18.368 19.000 0.031 0.000 0.827 157 A HN 0.697 nan 8.150 nan 0.000 0.443 158 E N -1.297 118.915 120.200 0.021 0.000 2.085 158 E HA -0.192 4.158 4.350 0.000 0.000 0.194 158 E C 1.379 177.869 176.600 -0.184 0.000 0.994 158 E CA 1.367 57.706 56.400 -0.103 0.000 0.801 158 E CB -0.232 29.371 29.700 -0.162 0.000 0.743 158 E HN 0.622 nan 8.360 nan 0.000 0.453 159 F N -0.238 119.712 119.950 -0.001 0.000 2.797 159 F HA 0.259 4.786 4.527 0.000 0.000 0.302 159 F C 1.399 177.201 175.800 0.003 0.000 1.130 159 F CA 0.594 58.594 58.000 0.000 0.000 1.387 159 F CB 0.783 39.782 39.000 -0.001 0.000 1.107 159 F HN 0.202 nan 8.300 nan 0.000 0.577 160 G N 1.192 110.074 108.800 0.136 0.000 2.273 160 G HA2 -0.108 3.852 3.960 0.000 0.000 0.280 160 G HA3 -0.108 3.852 3.960 0.000 0.000 0.280 160 G C 0.066 175.026 174.900 0.100 0.000 1.047 160 G CA 0.052 45.207 45.100 0.091 0.000 0.869 160 G HN 0.643 nan 8.290 nan 0.000 0.502 161 A N -0.536 122.354 122.820 0.116 0.000 2.312 161 A HA 0.936 5.256 4.320 0.000 0.000 0.328 161 A C 0.998 178.617 177.584 0.059 0.000 1.158 161 A CA 0.427 52.512 52.037 0.079 0.000 0.821 161 A CB 1.144 20.185 19.000 0.068 0.000 1.170 161 A HN 1.698 nan 8.150 nan 0.000 0.490 162 G N -0.735 108.092 108.800 0.044 0.000 2.599 162 G HA2 0.504 4.464 3.960 0.000 0.000 0.264 162 G HA3 0.504 4.464 3.960 0.000 0.000 0.264 162 G C -0.828 174.087 174.900 0.025 0.000 1.200 162 G CA -0.144 44.979 45.100 0.039 0.000 0.896 162 G HN 1.038 nan 8.290 nan 0.000 0.536 163 L N 0.092 121.323 121.223 0.014 0.000 2.431 163 L HA 0.572 4.912 4.340 0.000 0.000 0.266 163 L C -0.583 176.275 176.870 -0.019 0.000 0.978 163 L CA -0.670 54.167 54.840 -0.004 0.000 0.822 163 L CB 2.488 44.540 42.059 -0.013 0.000 1.310 163 L HN 0.326 nan 8.230 nan 0.000 0.409 164 V N 3.695 123.599 119.914 -0.017 0.000 2.406 164 V HA 0.253 4.373 4.120 0.000 0.000 0.272 164 V C -0.320 175.745 176.094 -0.048 0.000 1.043 164 V CA -0.388 61.896 62.300 -0.026 0.000 0.915 164 V CB 0.969 32.788 31.823 -0.007 0.000 0.988 164 V HN 0.847 nan 8.190 nan 0.000 0.466 165 C N 6.109 125.361 119.300 -0.080 0.000 2.225 165 C HA 0.743 5.203 4.460 0.000 0.000 0.328 165 C C 0.904 175.862 174.990 -0.053 0.000 1.187 165 C CA -0.747 58.217 59.018 -0.091 0.000 1.665 165 C CB -0.722 26.918 27.740 -0.168 0.000 2.253 165 C HN 0.962 nan 8.230 nan 0.000 0.497 166 A N 2.370 125.165 122.820 -0.041 0.000 2.306 166 A HA 0.657 4.977 4.320 0.000 0.000 0.330 166 A C -0.736 176.868 177.584 0.034 0.000 1.146 166 A CA -0.377 51.652 52.037 -0.013 0.000 0.827 166 A CB 0.404 19.326 19.000 -0.131 0.000 1.178 166 A HN 0.929 nan 8.150 nan 0.000 0.490 167 H N 0.434 119.511 119.070 0.012 0.000 2.519 167 H HA 0.489 5.045 4.556 0.000 0.000 0.316 167 H C 0.668 176.001 175.328 0.008 0.000 1.065 167 H CA 0.498 56.566 56.048 0.034 0.000 1.264 167 H CB 0.960 30.778 29.762 0.094 0.000 1.413 167 H HN 0.724 nan 8.280 nan 0.000 0.465 183 G N 0.320 109.188 108.800 0.113 0.000 2.613 183 G HA2 0.635 4.595 3.960 0.000 0.000 0.303 183 G HA3 0.635 4.595 3.960 0.000 0.000 0.303 183 G C -0.698 174.104 174.900 -0.164 0.000 1.312 183 G CA -0.468 44.643 45.100 0.018 0.000 1.036 183 G HN 0.609 nan 8.290 nan 0.000 0.513 184 T N -2.936 111.485 114.554 -0.223 0.000 2.888 184 T HA 0.541 4.891 4.350 0.000 0.000 0.284 184 T C 0.449 175.108 174.700 -0.069 0.000 1.017 184 T CA -0.363 61.635 62.100 -0.171 0.000 1.022 184 T CB 1.542 70.270 68.868 -0.233 0.000 1.013 184 T HN 0.613 nan 8.240 nan 0.000 0.465 185 T N 0.868 115.391 114.554 -0.052 0.000 2.788 185 T HA 0.014 4.364 4.350 0.000 0.000 0.333 185 T C 1.823 176.511 174.700 -0.020 0.000 1.090 185 T CA 0.898 62.985 62.100 -0.022 0.000 1.094 185 T CB 0.254 69.110 68.868 -0.021 0.000 0.999 185 T HN 1.000 nan 8.240 nan 0.000 0.549 186 T N 1.676 116.233 114.554 0.004 0.000 2.897 186 T HA -0.172 4.178 4.350 0.000 0.000 0.271 186 T C 2.013 176.651 174.700 -0.105 0.000 1.084 186 T CA 1.913 64.008 62.100 -0.009 0.000 1.123 186 T CB -0.316 68.589 68.868 0.062 0.000 0.865 186 T HN 0.621 nan 8.240 nan 0.000 0.496 187 R N 0.550 120.998 120.500 -0.086 0.000 2.075 187 R HA 0.152 4.492 4.340 0.000 0.000 0.232 187 R C 2.649 178.867 176.300 -0.136 0.000 1.126 187 R CA 1.961 57.983 56.100 -0.130 0.000 0.963 187 R CB -1.293 28.976 30.300 -0.052 0.000 0.858 187 R HN 0.433 nan 8.270 nan 0.000 0.435 188 G N -0.295 108.450 108.800 -0.092 0.000 2.432 188 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 188 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 188 G C 1.386 176.238 174.900 -0.082 0.000 1.135 188 G CA 0.976 46.026 45.100 -0.082 0.000 0.767 188 G HN 0.240 nan 8.290 nan 0.000 0.550 189 V N 0.550 120.413 119.914 -0.085 0.000 2.332 189 V HA -0.186 3.934 4.120 0.000 0.000 0.248 189 V C 2.992 179.008 176.094 -0.130 0.000 1.055 189 V CA 1.548 63.807 62.300 -0.067 0.000 1.038 189 V CB -0.447 31.342 31.823 -0.056 0.000 0.651 189 V HN 0.264 nan 8.190 nan 0.000 0.450 190 V N 0.022 119.809 119.914 -0.212 0.000 2.307 190 V HA -0.229 3.891 4.120 0.000 0.000 0.245 190 V C 2.279 178.283 176.094 -0.149 0.000 1.045 190 V CA 2.147 64.302 62.300 -0.242 0.000 1.024 190 V CB -0.666 30.909 31.823 -0.415 0.000 0.651 190 V HN 0.530 nan 8.190 nan 0.000 0.449 191 D N 0.293 120.623 120.400 -0.116 0.000 2.178 191 D HA -0.094 4.546 4.640 0.000 0.000 0.201 191 D C 2.182 178.456 176.300 -0.044 0.000 0.980 191 D CA 1.486 55.448 54.000 -0.063 0.000 0.842 191 D CB -0.177 40.593 40.800 -0.049 0.000 0.948 191 D HN 0.442 nan 8.370 nan 0.000 0.472 192 A N 0.429 123.220 122.820 -0.047 0.000 1.930 192 A HA -0.109 4.211 4.320 0.000 0.000 0.217 192 A C 2.492 180.061 177.584 -0.025 0.000 1.175 192 A CA 1.018 53.047 52.037 -0.013 0.000 0.627 192 A CB -0.510 18.498 19.000 0.013 0.000 0.815 192 A HN 0.139 nan 8.150 nan 0.000 0.443 193 V N 0.121 119.967 119.914 -0.113 0.000 2.255 193 V HA -0.229 3.891 4.120 0.000 0.000 0.243 193 V C 2.388 178.419 176.094 -0.105 0.000 1.038 193 V CA 1.833 63.991 62.300 -0.236 0.000 1.008 193 V CB -0.753 30.828 31.823 -0.403 0.000 0.645 193 V HN 0.561 nan 8.190 nan 0.000 0.449 194 I N 0.258 120.785 120.570 -0.072 0.000 2.185 194 I HA -0.341 3.829 4.170 0.000 0.000 0.246 194 I C 2.746 178.873 176.117 0.018 0.000 1.088 194 I CA 2.055 63.347 61.300 -0.012 0.000 1.347 194 I CB -0.406 37.594 38.000 -0.000 0.000 1.041 194 I HN 0.337 nan 8.210 nan 0.000 0.415 195 S N -0.091 115.618 115.700 0.015 0.000 2.356 195 S HA -0.239 4.231 4.470 0.000 0.000 0.223 195 S C 1.979 176.603 174.600 0.039 0.000 1.032 195 S CA 1.555 59.774 58.200 0.032 0.000 1.005 195 S CB -0.112 63.104 63.200 0.028 0.000 0.867 195 S HN 0.458 nan 8.310 nan 0.000 0.449 196 Q N 0.211 120.044 119.800 0.054 0.000 2.119 196 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 196 Q C 2.310 178.346 176.000 0.060 0.000 0.972 196 Q CA 1.737 57.590 55.803 0.082 0.000 0.847 196 Q CB -0.279 28.561 28.738 0.169 0.000 0.903 196 Q HN 0.707 nan 8.270 nan 0.000 0.433 197 V N -3.213 116.731 119.914 0.050 0.000 2.591 197 V HA -0.103 4.017 4.120 0.000 0.000 0.249 197 V C 2.018 178.048 176.094 -0.108 0.000 1.053 197 V CA 1.806 64.098 62.300 -0.013 0.000 1.068 197 V CB -0.804 31.017 31.823 -0.004 0.000 0.689 197 V HN 0.171 nan 8.190 nan 0.000 0.462 198 T N 0.380 114.906 114.554 -0.046 0.000 2.904 198 T HA 0.067 4.417 4.350 0.000 0.000 0.267 198 T C 1.990 176.668 174.700 -0.037 0.000 1.059 198 T CA 1.712 63.796 62.100 -0.026 0.000 1.137 198 T CB -0.310 68.631 68.868 0.121 0.000 0.879 198 T HN 0.728 nan 8.240 nan 0.000 0.467 199 A N 0.969 123.780 122.820 -0.016 0.000 1.897 199 A HA 0.297 4.617 4.320 0.000 0.000 0.215 199 A C 2.620 180.171 177.584 -0.055 0.000 1.181 199 A CA 1.672 53.703 52.037 -0.010 0.000 0.620 199 A CB -1.079 17.927 19.000 0.011 0.000 0.821 199 A HN 0.518 nan 8.150 nan 0.000 0.443 200 A N 0.115 122.887 122.820 -0.080 0.000 1.908 200 A HA 0.082 4.402 4.320 0.000 0.000 0.218 200 A C 2.503 179.972 177.584 -0.192 0.000 1.181 200 A CA 2.307 54.281 52.037 -0.106 0.000 0.627 200 A CB -1.048 17.898 19.000 -0.090 0.000 0.818 200 A HN 1.053 nan 8.150 nan 0.000 0.445 201 A N -0.516 122.093 122.820 -0.352 0.000 1.877 201 A HA -0.153 4.167 4.320 0.000 0.000 0.216 201 A C 1.965 179.320 177.584 -0.381 0.000 1.186 201 A CA 1.676 53.328 52.037 -0.642 0.000 0.620 201 A CB -0.442 17.656 19.000 -1.503 0.000 0.822 201 A HN 0.485 nan 8.150 nan 0.000 0.443 202 E N -0.224 119.881 120.200 -0.157 0.000 2.106 202 E HA -0.155 4.195 4.350 0.000 0.000 0.192 202 E C 2.175 178.779 176.600 0.007 0.000 0.984 202 E CA 0.993 57.413 56.400 0.032 0.000 0.806 202 E CB -0.292 29.466 29.700 0.098 0.000 0.750 202 E HN 0.583 nan 8.360 nan 0.000 0.458 203 R N 0.504 120.988 120.500 -0.027 0.000 2.115 203 R HA -0.044 4.296 4.340 0.000 0.000 0.230 203 R C 2.271 178.559 176.300 -0.019 0.000 1.111 203 R CA 1.168 57.258 56.100 -0.015 0.000 0.976 203 R CB -0.197 30.092 30.300 -0.020 0.000 0.870 203 R HN 0.118 nan 8.270 nan 0.000 0.445 204 A N 0.133 122.923 122.820 -0.049 0.000 1.872 204 A HA -0.084 4.236 4.320 0.000 0.000 0.214 204 A C 2.242 179.825 177.584 -0.002 0.000 1.187 204 A CA 1.190 53.204 52.037 -0.038 0.000 0.614 204 A CB -0.500 18.454 19.000 -0.077 0.000 0.826 204 A HN 0.115 nan 8.150 nan 0.000 0.442 205 V N 0.018 119.941 119.914 0.014 0.000 2.343 205 V HA -0.256 3.864 4.120 0.000 0.000 0.247 205 V C 3.004 179.133 176.094 0.058 0.000 1.051 205 V CA 1.974 64.317 62.300 0.072 0.000 1.036 205 V CB -1.137 30.783 31.823 0.162 0.000 0.654 205 V HN 0.601 nan 8.190 nan 0.000 0.451 206 A N -0.295 122.553 122.820 0.047 0.000 2.067 206 A HA 0.041 4.361 4.320 0.000 0.000 0.219 206 A C 2.294 179.893 177.584 0.026 0.000 1.158 206 A CA 1.567 53.626 52.037 0.037 0.000 0.661 206 A CB -0.501 18.520 19.000 0.034 0.000 0.801 206 A HN 0.567 nan 8.150 nan 0.000 0.452 207 A N -1.738 121.094 122.820 0.021 0.000 2.119 207 A HA 0.384 4.704 4.320 0.000 0.000 0.217 207 A C 1.706 179.302 177.584 0.019 0.000 1.153 207 A CA 1.437 53.484 52.037 0.016 0.000 0.692 207 A CB -0.593 18.414 19.000 0.012 0.000 0.799 207 A HN 1.781 nan 8.150 nan 0.000 0.458 208 G N -2.043 106.773 108.800 0.026 0.000 2.148 208 G HA2 -0.078 3.882 3.960 0.000 0.000 0.157 208 G HA3 -0.078 3.882 3.960 0.000 0.000 0.157 208 G C -0.093 174.828 174.900 0.034 0.000 1.012 208 G CA -0.137 44.979 45.100 0.027 0.000 0.677 208 G HN 0.682 nan 8.290 nan 0.000 0.506 209 V N 1.530 121.468 119.914 0.039 0.000 2.461 209 V HA 0.686 4.806 4.120 0.000 0.000 0.275 209 V C 1.221 177.353 176.094 0.063 0.000 1.047 209 V CA -0.211 62.117 62.300 0.047 0.000 0.955 209 V CB 1.199 33.043 31.823 0.035 0.000 0.988 209 V HN 1.186 nan 8.190 nan 0.000 0.471 210 A N 4.848 127.707 122.820 0.064 0.000 2.567 210 A HA 0.109 4.429 4.320 0.000 0.000 0.240 210 A C 1.558 179.209 177.584 0.111 0.000 1.053 210 A CA 0.227 52.307 52.037 0.073 0.000 0.755 210 A CB -0.216 18.820 19.000 0.059 0.000 0.978 210 A HN 0.985 nan 8.150 nan 0.000 0.507 211 R N 1.410 121.989 120.500 0.132 0.000 2.096 211 R HA -0.189 4.151 4.340 0.000 0.000 0.240 211 R C 1.864 178.307 176.300 0.238 0.000 1.139 211 R CA 2.034 58.268 56.100 0.225 0.000 0.952 211 R CB -0.103 30.285 30.300 0.147 0.000 0.854 211 R HN 0.927 nan 8.270 nan 0.000 0.436 212 E N 0.731 121.007 120.200 0.127 0.000 2.347 212 E HA -0.174 4.176 4.350 0.000 0.000 0.196 212 E C 0.753 177.421 176.600 0.112 0.000 1.008 212 E CA 1.104 57.564 56.400 0.101 0.000 0.852 212 E CB -0.013 29.716 29.700 0.048 0.000 0.783 212 E HN 0.417 nan 8.360 nan 0.000 0.505 213 K N 1.007 121.473 120.400 0.109 0.000 2.404 213 K HA 0.188 4.508 4.320 0.000 0.000 0.194 213 K C 0.065 176.718 176.600 0.088 0.000 1.023 213 K CA -0.042 56.296 56.287 0.084 0.000 1.094 213 K CB 1.004 33.543 32.500 0.065 0.000 0.841 213 K HN -0.059 nan 8.250 nan 0.000 0.523 214 V N 2.674 122.670 119.914 0.136 0.000 2.432 214 V HA 0.194 4.314 4.120 0.000 0.000 0.275 214 V C -0.243 175.920 176.094 0.115 0.000 1.043 214 V CA -0.615 61.732 62.300 0.078 0.000 0.925 214 V CB 0.865 32.682 31.823 -0.010 0.000 0.985 214 V HN 0.054 nan 8.190 nan 0.000 0.466 215 L N 5.979 127.222 121.223 0.034 0.000 2.330 215 L HA 0.677 5.017 4.340 0.000 0.000 0.271 215 L C -0.219 176.635 176.870 -0.027 0.000 1.013 215 L CA -0.362 54.505 54.840 0.045 0.000 0.816 215 L CB 1.867 43.946 42.059 0.033 0.000 1.287 215 L HN 0.654 nan 8.230 nan 0.000 0.435 216 I N -1.855 118.714 120.570 -0.002 0.000 2.441 216 I HA 0.627 4.797 4.170 0.000 0.000 0.295 216 I C -0.982 175.136 176.117 0.002 0.000 0.994 216 I CA -0.404 60.872 61.300 -0.040 0.000 1.144 216 I CB 1.895 39.858 38.000 -0.062 0.000 1.314 216 I HN 0.458 nan 8.210 nan 0.000 0.445 217 D N 7.224 127.634 120.400 0.018 0.000 2.434 217 D HA 0.429 5.069 4.640 0.000 0.000 0.275 217 D C -2.072 174.297 176.300 0.115 0.000 1.172 217 D CA -2.297 51.742 54.000 0.066 0.000 0.916 217 D CB 1.567 42.427 40.800 0.099 0.000 1.041 217 D HN 0.295 nan 8.370 nan 0.000 0.501 218 P HA 0.112 nan 4.420 nan 0.000 0.225 218 P C 0.379 177.788 177.300 0.181 0.000 1.156 218 P CA 0.465 63.622 63.100 0.095 0.000 0.787 218 P CB 0.479 32.185 31.700 0.009 0.000 0.802 219 A N -1.583 121.367 122.820 0.216 0.000 2.749 219 A HA 0.199 4.519 4.320 0.000 0.000 0.299 219 A C -0.083 177.783 177.584 0.471 0.000 1.105 219 A CA -0.300 51.960 52.037 0.372 0.000 0.987 219 A CB -1.396 17.691 19.000 0.146 0.000 1.180 219 A HN 0.101 nan 8.150 nan 0.000 0.528 220 H N 0.114 119.321 119.070 0.229 0.000 2.897 220 H HA 0.337 4.893 4.556 0.000 0.000 0.347 220 H C 1.378 176.622 175.328 -0.139 0.000 1.068 220 H CA 2.194 58.260 56.048 0.030 0.000 1.426 220 H CB 0.578 30.313 29.762 -0.044 0.000 1.410 220 H HN 0.767 nan 8.280 nan 0.000 0.597 221 D N 2.278 122.368 120.400 -0.517 0.000 2.673 221 D HA -0.331 4.309 4.640 0.000 0.000 0.186 221 D C 1.408 177.587 176.300 -0.201 0.000 1.079 221 D CA 1.705 55.497 54.000 -0.347 0.000 1.050 221 D CB -2.472 38.176 40.800 -0.253 0.000 1.118 221 D HN 0.584 nan 8.370 nan 0.000 0.426 222 F N 1.076 120.990 119.950 -0.059 0.000 2.154 222 F HA 0.280 4.806 4.527 -0.000 0.000 0.301 222 F C 2.539 178.332 175.800 -0.011 0.000 1.087 222 F CA 2.678 60.671 58.000 -0.012 0.000 1.274 222 F CB -0.428 38.583 39.000 0.019 0.000 1.009 222 F HN 1.120 nan 8.300 nan 0.000 0.485 223 G N -0.463 108.427 108.800 0.150 0.000 2.698 223 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 223 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 223 G C 0.777 175.735 174.900 0.098 0.000 1.352 223 G CA 0.387 45.539 45.100 0.086 0.000 0.879 223 G HN 0.492 nan 8.290 nan 0.000 0.567 224 K N -0.652 119.790 120.400 0.070 0.000 1.977 224 K HA -0.077 4.243 4.320 0.000 0.000 0.218 224 K C 1.310 177.949 176.600 0.065 0.000 1.051 224 K CA 2.335 58.659 56.287 0.061 0.000 0.953 224 K CB -0.491 32.037 32.500 0.046 0.000 0.727 224 K HN 1.065 nan 8.250 nan 0.000 0.445 225 N N 0.987 119.730 118.700 0.071 0.000 2.841 225 N HA 0.209 4.949 4.740 0.000 0.000 0.257 225 N C -1.194 174.373 175.510 0.096 0.000 1.396 225 N CA 0.144 53.238 53.050 0.073 0.000 0.823 225 N CB 1.349 39.871 38.487 0.059 0.000 1.162 225 N HN 0.701 nan 8.380 nan 0.000 0.503 226 T N -2.908 111.716 114.554 0.116 0.000 2.908 226 T HA 0.367 4.717 4.350 0.000 0.000 0.290 226 T C 1.013 175.792 174.700 0.132 0.000 1.034 226 T CA -0.673 61.519 62.100 0.153 0.000 1.010 226 T CB 1.357 70.362 68.868 0.229 0.000 1.068 226 T HN 0.003 nan 8.240 nan 0.000 0.481 227 F N 1.547 121.474 119.950 -0.038 0.000 2.065 227 F HA -0.103 4.423 4.527 -0.000 0.000 0.298 227 F C 2.214 177.898 175.800 -0.193 0.000 1.112 227 F CA 1.869 59.790 58.000 -0.132 0.000 1.212 227 F CB -0.963 37.917 39.000 -0.200 0.000 0.975 227 F HN 0.879 nan 8.300 nan 0.000 0.476 228 H N -0.942 117.979 119.070 -0.249 0.000 2.319 228 H HA -0.073 4.483 4.556 0.000 0.000 0.299 228 H C 2.514 177.460 175.328 -0.637 0.000 1.092 228 H CA 1.505 57.241 56.048 -0.519 0.000 1.302 228 H CB -0.992 28.453 29.762 -0.529 0.000 1.373 228 H HN 0.399 nan 8.280 nan 0.000 0.497 229 G N 0.687 109.249 108.800 -0.398 0.000 2.545 229 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 229 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 229 G C 1.628 176.418 174.900 -0.183 0.000 1.218 229 G CA 1.206 46.137 45.100 -0.281 0.000 0.787 229 G HN 0.273 nan 8.290 nan 0.000 0.571 230 L N -0.002 121.145 121.223 -0.126 0.000 2.043 230 L HA -0.103 4.237 4.340 0.000 0.000 0.212 230 L C 2.950 179.734 176.870 -0.144 0.000 1.075 230 L CA 0.608 55.396 54.840 -0.087 0.000 0.752 230 L CB -0.474 41.575 42.059 -0.016 0.000 0.891 230 L HN 0.191 nan 8.230 nan 0.000 0.432 231 L N -0.464 120.569 121.223 -0.317 0.000 1.989 231 L HA -0.272 4.068 4.340 0.000 0.000 0.211 231 L C 2.582 179.382 176.870 -0.117 0.000 1.071 231 L CA 1.610 56.272 54.840 -0.298 0.000 0.749 231 L CB -0.358 41.348 42.059 -0.588 0.000 0.890 231 L HN 0.295 nan 8.230 nan 0.000 0.431 232 L N -0.736 120.370 121.223 -0.195 0.000 2.079 232 L HA -0.287 4.054 4.340 0.000 0.000 0.210 232 L C 2.558 179.410 176.870 -0.030 0.000 1.081 232 L CA 1.125 55.892 54.840 -0.121 0.000 0.752 232 L CB -0.483 41.462 42.059 -0.191 0.000 0.896 232 L HN 0.322 nan 8.230 nan 0.000 0.433 233 L N -0.351 120.847 121.223 -0.041 0.000 2.012 233 L HA -0.260 4.080 4.340 0.000 0.000 0.210 233 L C 2.858 179.729 176.870 0.002 0.000 1.073 233 L CA 1.351 56.190 54.840 -0.002 0.000 0.748 233 L CB -0.374 41.685 42.059 0.001 0.000 0.891 233 L HN 0.230 nan 8.230 nan 0.000 0.431 234 R N -0.965 119.533 120.500 -0.003 0.000 2.159 234 R HA -0.189 4.151 4.340 0.000 0.000 0.237 234 R C 1.228 177.432 176.300 -0.160 0.000 1.131 234 R CA 1.459 57.525 56.100 -0.057 0.000 0.982 234 R CB -0.055 30.230 30.300 -0.026 0.000 0.868 234 R HN 0.439 nan 8.270 nan 0.000 0.453 235 H N -1.405 117.631 119.070 -0.058 0.000 2.505 235 H HA 0.158 4.714 4.556 0.000 0.000 0.286 235 H C 1.340 176.647 175.328 -0.034 0.000 1.072 235 H CA -0.085 55.934 56.048 -0.049 0.000 1.141 235 H CB 0.758 30.479 29.762 -0.068 0.000 1.550 235 H HN -0.074 nan 8.280 nan 0.000 0.547 236 V N 0.794 120.733 119.914 0.042 0.000 2.250 236 V HA -0.400 3.720 4.120 0.000 0.000 0.253 236 V C 2.621 178.732 176.094 0.028 0.000 1.065 236 V CA 2.193 64.511 62.300 0.030 0.000 1.039 236 V CB -1.004 30.837 31.823 0.030 0.000 0.647 236 V HN 0.668 nan 8.190 nan 0.000 0.446 237 A N -0.189 122.638 122.820 0.013 0.000 1.915 237 A HA -0.367 3.953 4.320 0.000 0.000 0.220 237 A C 2.011 179.610 177.584 0.026 0.000 1.198 237 A CA 2.493 54.536 52.037 0.010 0.000 0.647 237 A CB -0.811 18.181 19.000 -0.013 0.000 0.825 237 A HN 0.648 nan 8.150 nan 0.000 0.456 238 D N -0.307 120.121 120.400 0.047 0.000 2.097 238 D HA -0.122 4.518 4.640 0.000 0.000 0.195 238 D C 1.939 178.271 176.300 0.054 0.000 0.989 238 D CA 1.089 55.128 54.000 0.064 0.000 0.827 238 D CB -0.285 40.585 40.800 0.117 0.000 0.966 238 D HN 0.263 nan 8.370 nan 0.000 0.456 239 L N 1.008 122.262 121.223 0.052 0.000 2.012 239 L HA -0.137 4.203 4.340 0.000 0.000 0.210 239 L C 2.694 179.602 176.870 0.063 0.000 1.073 239 L CA 0.988 55.859 54.840 0.052 0.000 0.748 239 L CB -1.449 40.630 42.059 0.034 0.000 0.891 239 L HN -0.035 nan 8.230 nan 0.000 0.431 240 V N -0.875 119.066 119.914 0.044 0.000 2.343 240 V HA -0.284 3.836 4.120 0.000 0.000 0.247 240 V C 2.607 178.719 176.094 0.030 0.000 1.051 240 V CA 1.175 63.498 62.300 0.037 0.000 1.036 240 V CB -0.499 31.338 31.823 0.024 0.000 0.654 240 V HN 0.353 nan 8.190 nan 0.000 0.451 241 M N 0.838 120.453 119.600 0.025 0.000 2.539 241 M HA -0.111 4.369 4.480 0.000 0.000 0.261 241 M C 2.348 178.653 176.300 0.007 0.000 1.069 241 M CA 1.964 57.271 55.300 0.010 0.000 1.081 241 M CB -1.613 30.995 32.600 0.013 0.000 1.412 241 M HN 0.745 nan 8.290 nan 0.000 0.482 242 T N -2.956 111.623 114.554 0.042 0.000 2.962 242 T HA 0.065 4.415 4.350 0.000 0.000 0.270 242 T C 1.652 176.313 174.700 -0.065 0.000 1.088 242 T CA 1.487 63.626 62.100 0.064 0.000 1.127 242 T CB -0.283 68.714 68.868 0.214 0.000 0.883 242 T HN 0.560 nan 8.240 nan 0.000 0.493 243 G N -0.059 108.690 108.800 -0.086 0.000 2.213 243 G HA2 -0.184 3.776 3.960 0.000 0.000 0.236 243 G HA3 -0.184 3.776 3.960 0.000 0.000 0.236 243 G C -0.128 174.606 174.900 -0.277 0.000 0.991 243 G CA -0.287 44.680 45.100 -0.223 0.000 0.629 243 G HN 0.604 nan 8.290 nan 0.000 0.517 244 W N 1.736 123.034 121.300 -0.003 0.000 2.316 244 W HA 0.578 5.238 4.660 -0.000 0.000 0.321 244 W C -1.882 174.630 176.519 -0.011 0.000 1.203 244 W CA -2.296 55.047 57.345 -0.004 0.000 1.214 244 W CB 0.483 29.943 29.460 0.000 0.000 1.169 244 W HN -0.047 nan 8.180 nan 0.000 0.561 245 P HA 0.009 nan 4.420 nan 0.000 0.265 245 P C -0.596 176.760 177.300 0.093 0.000 1.193 245 P CA 0.014 63.185 63.100 0.117 0.000 0.765 245 P CB 0.471 32.231 31.700 0.099 0.000 0.823 246 V N 4.954 124.883 119.914 0.025 0.000 2.394 246 V HA 0.253 4.373 4.120 0.000 0.000 0.282 246 V C 0.137 176.162 176.094 -0.115 0.000 1.031 246 V CA -0.581 61.707 62.300 -0.021 0.000 0.881 246 V CB 1.344 33.151 31.823 -0.026 0.000 0.982 246 V HN 0.366 nan 8.190 nan 0.000 0.451 247 L N 6.922 128.088 121.223 -0.095 0.000 2.295 247 L HA 0.640 4.980 4.340 0.000 0.000 0.285 247 L C -0.308 176.466 176.870 -0.160 0.000 1.035 247 L CA 0.057 54.812 54.840 -0.142 0.000 0.806 247 L CB 1.312 43.345 42.059 -0.043 0.000 1.214 247 L HN 0.493 nan 8.230 nan 0.000 0.426 248 M N 4.828 124.245 119.600 -0.304 0.000 2.404 248 M HA 0.541 5.021 4.480 0.000 0.000 0.338 248 M C -0.173 176.112 176.300 -0.025 0.000 1.150 248 M CA -0.499 54.699 55.300 -0.171 0.000 1.016 248 M CB 1.447 33.897 32.600 -0.250 0.000 1.672 248 M HN 0.711 nan 8.290 nan 0.000 0.448 249 A N 3.513 126.340 122.820 0.011 0.000 3.047 249 A HA 0.478 4.798 4.320 0.000 0.000 0.337 249 A C 0.410 178.006 177.584 0.019 0.000 1.143 249 A CA -0.306 51.719 52.037 -0.020 0.000 0.905 249 A CB -0.121 18.758 19.000 -0.201 0.000 1.088 249 A HN 0.662 nan 8.150 nan 0.000 0.488 250 L N 0.320 121.604 121.223 0.103 0.000 2.492 250 L HA 0.129 4.469 4.340 0.000 0.000 0.223 250 L C 1.656 178.573 176.870 0.079 0.000 1.132 250 L CA 0.925 55.829 54.840 0.107 0.000 0.850 250 L CB -0.866 41.287 42.059 0.156 0.000 0.966 250 L HN 0.554 nan 8.230 nan 0.000 0.454 251 S N -0.311 115.436 115.700 0.078 0.000 2.580 251 S HA 0.136 4.606 4.470 0.000 0.000 0.261 251 S C 0.573 175.217 174.600 0.074 0.000 1.366 251 S CA -0.157 58.102 58.200 0.098 0.000 0.996 251 S CB -0.032 63.268 63.200 0.167 0.000 0.902 251 S HN 0.614 nan 8.310 nan 0.000 0.566 267 R N 1.359 121.861 120.500 0.002 0.000 2.115 267 R HA 0.145 4.485 4.340 0.000 0.000 0.226 267 R C 2.159 178.463 176.300 0.007 0.000 1.100 267 R CA 0.835 56.938 56.100 0.006 0.000 0.980 267 R CB 0.021 30.323 30.300 0.004 0.000 0.875 267 R HN 0.064 nan 8.270 nan 0.000 0.445 268 L N -0.064 121.161 121.223 0.004 0.000 2.201 268 L HA -0.098 4.242 4.340 0.000 0.000 0.212 268 L C 1.907 178.777 176.870 -0.000 0.000 1.105 268 L CA 1.111 55.953 54.840 0.003 0.000 0.775 268 L CB -0.205 41.855 42.059 0.001 0.000 0.913 268 L HN 0.139 nan 8.230 nan 0.000 0.440 269 E N 0.149 120.348 120.200 -0.001 0.000 2.049 269 E HA -0.206 4.144 4.350 0.000 0.000 0.198 269 E C 2.228 178.827 176.600 -0.002 0.000 1.007 269 E CA 1.570 57.968 56.400 -0.003 0.000 0.809 269 E CB -0.560 29.139 29.700 -0.001 0.000 0.749 269 E HN 0.442 nan 8.360 nan 0.000 0.450 270 G N -0.621 108.182 108.800 0.005 0.000 2.422 270 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 270 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 270 G C 1.641 176.549 174.900 0.012 0.000 1.146 270 G CA 1.404 46.510 45.100 0.010 0.000 0.769 270 G HN 0.246 nan 8.290 nan 0.000 0.547 271 T N 1.273 115.834 114.554 0.012 0.000 2.777 271 T HA 0.001 4.351 4.350 0.000 0.000 0.266 271 T C 2.405 177.101 174.700 -0.007 0.000 1.040 271 T CA 0.787 62.896 62.100 0.016 0.000 1.141 271 T CB -0.154 68.727 68.868 0.022 0.000 0.868 271 T HN 0.157 nan 8.240 nan 0.000 0.444 272 L N 0.653 121.864 121.223 -0.021 0.000 2.109 272 L HA -0.002 4.338 4.340 0.000 0.000 0.207 272 L C 3.084 179.925 176.870 -0.048 0.000 1.086 272 L CA 1.011 55.822 54.840 -0.049 0.000 0.760 272 L CB -0.741 41.292 42.059 -0.043 0.000 0.910 272 L HN 0.233 nan 8.230 nan 0.000 0.437 273 A N 0.455 123.261 122.820 -0.023 0.000 1.883 273 A HA -0.218 4.102 4.320 0.000 0.000 0.217 273 A C 2.548 180.127 177.584 -0.008 0.000 1.186 273 A CA 1.951 53.978 52.037 -0.015 0.000 0.624 273 A CB -0.756 18.241 19.000 -0.004 0.000 0.822 273 A HN 0.396 nan 8.150 nan 0.000 0.444 274 A N -1.152 121.672 122.820 0.007 0.000 1.933 274 A HA -0.073 4.247 4.320 0.000 0.000 0.218 274 A C 2.298 179.910 177.584 0.047 0.000 1.175 274 A CA 2.307 54.364 52.037 0.035 0.000 0.628 274 A CB -1.251 17.780 19.000 0.052 0.000 0.814 274 A HN 0.457 nan 8.150 nan 0.000 0.444 275 T N 0.410 114.949 114.554 -0.025 0.000 2.674 275 T HA -0.042 4.308 4.350 0.000 0.000 0.265 275 T C 2.281 176.873 174.700 -0.181 0.000 1.039 275 T CA 1.728 63.715 62.100 -0.188 0.000 1.150 275 T CB -0.587 68.061 68.868 -0.365 0.000 0.864 275 T HN 0.618 nan 8.240 nan 0.000 0.427 276 A N 1.413 124.161 122.820 -0.120 0.000 1.859 276 A HA -0.101 4.219 4.320 0.000 0.000 0.217 276 A C 2.250 179.829 177.584 -0.008 0.000 1.198 276 A CA 1.557 53.550 52.037 -0.073 0.000 0.629 276 A CB -1.058 17.911 19.000 -0.051 0.000 0.830 276 A HN 0.347 nan 8.150 nan 0.000 0.446 277 L N -0.441 120.789 121.223 0.013 0.000 2.012 277 L HA -0.185 4.155 4.340 0.000 0.000 0.210 277 L C 3.051 179.968 176.870 0.078 0.000 1.073 277 L CA 2.168 57.029 54.840 0.034 0.000 0.748 277 L CB -0.986 41.088 42.059 0.025 0.000 0.891 277 L HN 0.425 nan 8.230 nan 0.000 0.431 278 A N -0.896 122.010 122.820 0.143 0.000 1.877 278 A HA -0.164 4.156 4.320 0.000 0.000 0.216 278 A C 2.472 180.237 177.584 0.302 0.000 1.186 278 A CA 1.881 54.059 52.037 0.236 0.000 0.620 278 A CB -1.018 18.218 19.000 0.392 0.000 0.822 278 A HN 0.409 nan 8.150 nan 0.000 0.443 279 A N -0.302 122.740 122.820 0.369 0.000 1.933 279 A HA 0.165 4.485 4.320 0.000 0.000 0.218 279 A C 2.409 180.079 177.584 0.142 0.000 1.175 279 A CA 1.998 54.215 52.037 0.299 0.000 0.628 279 A CB -0.841 18.232 19.000 0.121 0.000 0.814 279 A HN 1.085 nan 8.150 nan 0.000 0.444 280 A N -0.719 122.154 122.820 0.088 0.000 2.066 280 A HA 0.359 4.679 4.320 0.000 0.000 0.218 280 A C 2.163 179.774 177.584 0.045 0.000 1.157 280 A CA 1.451 53.518 52.037 0.050 0.000 0.670 280 A CB -0.524 18.492 19.000 0.027 0.000 0.804 280 A HN 0.992 nan 8.150 nan 0.000 0.453 281 A N -1.949 120.905 122.820 0.056 0.000 2.251 281 A HA 0.444 4.764 4.320 0.000 0.000 0.209 281 A C 1.563 179.171 177.584 0.040 0.000 1.187 281 A CA 1.129 53.188 52.037 0.037 0.000 0.823 281 A CB -0.492 18.525 19.000 0.028 0.000 0.846 281 A HN 1.720 nan 8.150 nan 0.000 0.486 282 G N -1.951 106.884 108.800 0.059 0.000 2.154 282 G HA2 0.194 4.154 3.960 0.000 0.000 0.186 282 G HA3 0.194 4.154 3.960 0.000 0.000 0.186 282 G C 0.362 175.286 174.900 0.040 0.000 1.000 282 G CA -0.001 45.128 45.100 0.048 0.000 0.664 282 G HN 1.477 nan 8.290 nan 0.000 0.513 283 A N -0.136 122.709 122.820 0.042 0.000 2.540 283 A HA 0.609 4.929 4.320 0.000 0.000 0.239 283 A C 1.345 178.899 177.584 -0.050 0.000 1.061 283 A CA 1.531 53.530 52.037 -0.063 0.000 0.758 283 A CB 0.309 19.190 19.000 -0.199 0.000 0.991 283 A HN 0.800 nan 8.150 nan 0.000 0.502 284 R N 1.480 121.925 120.500 -0.091 0.000 2.140 284 R HA 0.306 4.646 4.340 0.000 0.000 0.213 284 R C 0.535 176.814 176.300 -0.035 0.000 1.059 284 R CA 1.231 57.316 56.100 -0.024 0.000 1.000 284 R CB 0.035 30.334 30.300 -0.001 0.000 0.910 284 R HN 0.782 nan 8.270 nan 0.000 0.455 285 M N -0.290 119.192 119.600 -0.196 0.000 2.550 285 M HA 0.421 4.901 4.480 0.000 0.000 0.292 285 M C -1.731 174.327 176.300 -0.403 0.000 1.221 285 M CA -0.736 54.485 55.300 -0.131 0.000 0.873 285 M CB 1.998 34.567 32.600 -0.052 0.000 1.727 285 M HN -0.067 nan 8.290 nan 0.000 0.459 286 F N 2.043 122.008 119.950 0.024 0.000 2.536 286 F HA 0.510 5.037 4.527 0.000 0.000 0.322 286 F C -0.306 175.499 175.800 0.008 0.000 1.144 286 F CA -0.607 57.404 58.000 0.019 0.000 0.924 286 F CB 1.727 40.737 39.000 0.016 0.000 1.181 286 F HN 0.445 nan 8.300 nan 0.000 0.438 287 R N 3.758 124.339 120.500 0.134 0.000 2.216 287 R HA 0.681 5.021 4.340 0.000 0.000 0.332 287 R C -1.155 175.170 176.300 0.041 0.000 1.056 287 R CA -0.351 55.785 56.100 0.059 0.000 0.901 287 R CB 0.694 31.008 30.300 0.023 0.000 1.039 287 R HN 0.606 nan 8.270 nan 0.000 0.456 288 V N 0.986 120.900 119.914 -0.000 0.000 3.130 288 V HA 0.405 4.525 4.120 0.000 0.000 0.310 288 V C -0.235 175.794 176.094 -0.109 0.000 1.158 288 V CA -0.693 61.604 62.300 -0.005 0.000 1.029 288 V CB 2.076 33.935 31.823 0.060 0.000 1.057 288 V HN 0.862 nan 8.190 nan 0.000 0.436 289 H N -0.282 118.811 119.070 0.038 0.000 2.361 289 H HA 0.336 4.892 4.556 0.000 0.000 0.308 289 H C 0.733 176.079 175.328 0.031 0.000 1.053 289 H CA 1.169 57.237 56.048 0.033 0.000 1.377 289 H CB 0.405 30.182 29.762 0.025 0.000 1.434 289 H HN 0.658 nan 8.280 nan 0.000 0.548 290 E N 1.757 122.052 120.200 0.159 0.000 2.052 290 E HA 0.056 4.406 4.350 0.000 0.000 0.283 290 E C 0.726 177.360 176.600 0.057 0.000 1.071 290 E CA -0.065 56.388 56.400 0.088 0.000 0.851 290 E CB 1.245 30.983 29.700 0.064 0.000 1.066 290 E HN 0.123 nan 8.360 nan 0.000 0.396 291 V N 4.181 124.124 119.914 0.048 0.000 2.323 291 V HA -0.220 3.900 4.120 0.000 0.000 0.244 291 V C 2.208 178.313 176.094 0.019 0.000 1.041 291 V CA 1.969 64.288 62.300 0.032 0.000 1.025 291 V CB -0.637 31.204 31.823 0.030 0.000 0.656 291 V HN 0.709 nan 8.190 nan 0.000 0.451 292 A N 0.326 123.158 122.820 0.020 0.000 1.883 292 A HA -0.156 4.164 4.320 0.000 0.000 0.217 292 A C 2.429 180.013 177.584 -0.001 0.000 1.186 292 A CA 2.301 54.344 52.037 0.011 0.000 0.624 292 A CB -0.902 18.108 19.000 0.016 0.000 0.822 292 A HN 0.572 nan 8.150 nan 0.000 0.444 293 A N -1.118 121.702 122.820 -0.001 0.000 1.902 293 A HA -0.091 4.229 4.320 0.000 0.000 0.217 293 A C 2.310 179.873 177.584 -0.035 0.000 1.181 293 A CA 2.346 54.375 52.037 -0.013 0.000 0.623 293 A CB -1.241 17.754 19.000 -0.007 0.000 0.818 293 A HN 0.449 nan 8.150 nan 0.000 0.443 294 T N -0.905 113.626 114.554 -0.038 0.000 2.777 294 T HA -0.115 4.235 4.350 0.000 0.000 0.266 294 T C 2.068 176.719 174.700 -0.081 0.000 1.040 294 T CA 1.277 63.328 62.100 -0.083 0.000 1.141 294 T CB -0.233 68.595 68.868 -0.067 0.000 0.868 294 T HN 0.525 nan 8.240 nan 0.000 0.444 295 R N 1.028 121.506 120.500 -0.037 0.000 2.083 295 R HA -0.073 4.267 4.340 0.000 0.000 0.237 295 R C 2.548 178.829 176.300 -0.031 0.000 1.137 295 R CA 1.379 57.465 56.100 -0.024 0.000 0.951 295 R CB -0.094 30.204 30.300 -0.004 0.000 0.851 295 R HN 0.320 nan 8.270 nan 0.000 0.434 296 R N -0.307 120.175 120.500 -0.030 0.000 2.120 296 R HA -0.078 4.262 4.340 0.000 0.000 0.234 296 R C 2.276 178.551 176.300 -0.041 0.000 1.123 296 R CA 1.297 57.380 56.100 -0.027 0.000 0.975 296 R CB -0.163 30.125 30.300 -0.020 0.000 0.866 296 R HN 0.129 nan 8.270 nan 0.000 0.446 297 V N 1.549 121.424 119.914 -0.065 0.000 2.270 297 V HA -0.215 3.905 4.120 0.000 0.000 0.245 297 V C 2.304 178.344 176.094 -0.090 0.000 1.043 297 V CA 1.614 63.863 62.300 -0.086 0.000 1.014 297 V CB -0.381 31.366 31.823 -0.127 0.000 0.645 297 V HN 0.278 nan 8.190 nan 0.000 0.447 298 L N -0.329 120.827 121.223 -0.111 0.000 2.127 298 L HA -0.219 4.121 4.340 0.000 0.000 0.211 298 L C 2.501 179.354 176.870 -0.028 0.000 1.089 298 L CA 1.650 56.442 54.840 -0.079 0.000 0.757 298 L CB -0.738 41.281 42.059 -0.066 0.000 0.899 298 L HN 0.428 nan 8.230 nan 0.000 0.434 299 E N -0.303 119.883 120.200 -0.024 0.000 2.106 299 E HA -0.258 4.092 4.350 0.000 0.000 0.192 299 E C 2.102 178.696 176.600 -0.010 0.000 0.984 299 E CA 1.295 57.689 56.400 -0.009 0.000 0.806 299 E CB -0.100 29.596 29.700 -0.007 0.000 0.750 299 E HN 0.297 nan 8.360 nan 0.000 0.458 300 M N 0.503 120.092 119.600 -0.019 0.000 2.156 300 M HA -0.101 4.379 4.480 0.000 0.000 0.264 300 M C 2.043 178.336 176.300 -0.013 0.000 1.067 300 M CA 1.277 56.568 55.300 -0.016 0.000 1.131 300 M CB -0.130 32.457 32.600 -0.021 0.000 1.368 300 M HN -0.072 nan 8.290 nan 0.000 0.416 301 V N 0.786 120.689 119.914 -0.018 0.000 2.287 301 V HA -0.283 3.837 4.120 0.000 0.000 0.248 301 V C 2.617 178.713 176.094 0.003 0.000 1.053 301 V CA 1.982 64.277 62.300 -0.009 0.000 1.027 301 V CB -1.881 29.935 31.823 -0.012 0.000 0.646 301 V HN 0.638 nan 8.190 nan 0.000 0.447 302 A N -0.458 122.366 122.820 0.006 0.000 1.908 302 A HA -0.223 4.097 4.320 0.000 0.000 0.218 302 A C 2.487 180.077 177.584 0.009 0.000 1.181 302 A CA 2.358 54.403 52.037 0.013 0.000 0.627 302 A CB -0.743 18.267 19.000 0.017 0.000 0.818 302 A HN 0.515 nan 8.150 nan 0.000 0.445 303 S N -0.206 115.496 115.700 0.004 0.000 2.356 303 S HA -0.118 4.352 4.470 0.000 0.000 0.223 303 S C 1.823 176.425 174.600 0.003 0.000 1.032 303 S CA 1.479 59.681 58.200 0.003 0.000 1.005 303 S CB -0.509 62.692 63.200 0.001 0.000 0.867 303 S HN 0.533 nan 8.310 nan 0.000 0.449 304 I N 1.554 122.124 120.570 0.001 0.000 2.163 304 I HA -0.266 3.904 4.170 0.000 0.000 0.243 304 I C 2.653 178.772 176.117 0.003 0.000 1.085 304 I CA 1.417 62.717 61.300 0.001 0.000 1.347 304 I CB -0.327 37.672 38.000 -0.001 0.000 1.044 304 I HN 0.330 nan 8.210 nan 0.000 0.408 305 Q N -0.277 119.527 119.800 0.005 0.000 2.311 305 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 305 Q C 1.814 177.818 176.000 0.007 0.000 0.954 305 Q CA 1.210 57.018 55.803 0.007 0.000 0.885 305 Q CB 0.112 28.857 28.738 0.012 0.000 0.963 305 Q HN 0.626 nan 8.270 nan 0.000 0.471 306 G N -0.438 108.367 108.800 0.008 0.000 3.342 306 G HA2 0.110 4.070 3.960 0.000 0.000 0.252 306 G HA3 0.110 4.070 3.960 0.000 0.000 0.252 306 G C -0.322 174.582 174.900 0.007 0.000 1.011 306 G CA -0.223 44.882 45.100 0.008 0.000 0.869 306 G HN 0.100 nan 8.290 nan 0.000 0.514 307 V N 1.917 121.834 119.914 0.006 0.000 2.415 307 V HA 0.427 4.547 4.120 0.000 0.000 0.267 307 V C 0.734 176.830 176.094 0.004 0.000 1.042 307 V CA -0.033 62.270 62.300 0.005 0.000 1.000 307 V CB 0.418 32.243 31.823 0.004 0.000 1.015 307 V HN 0.378 nan 8.190 nan 0.000 0.478 308 R N 4.848 125.351 120.500 0.004 0.000 2.541 308 R HA 0.245 4.585 4.340 0.000 0.000 0.332 308 R C -2.092 174.210 176.300 0.003 0.000 0.951 308 R CA -0.466 55.636 56.100 0.003 0.000 1.136 308 R CB 0.322 30.624 30.300 0.003 0.000 1.449 308 R HN 0.552 nan 8.270 nan 0.000 0.531 309 P HA 0.320 nan 4.420 nan 0.000 0.253 309 P C -2.240 175.061 177.300 0.003 0.000 1.667 309 P CA -1.003 62.099 63.100 0.003 0.000 1.118 309 P CB 0.668 32.370 31.700 0.004 0.000 1.595 310 P HA 0.000 nan 4.420 nan 0.000 0.216 310 P CA 0.000 63.101 63.100 0.002 0.000 0.800 310 P CB 0.000 31.701 31.700 0.001 0.000 0.726