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 1s9c_1_F DATA FIRST_RESID 8 DATA SEQUENCE AGAIGQKLPP FSYAYTELEA IMYALGVGAS IKDPKDLKFI YEGSSDFSCL DATA SEQUENCE PTFGVIIGQK SMMGGGLAXX XXXXINFAKV LHGEQYLELY KPLPRAGKLK DATA SEQUENCE CEAVVADVLD KGSGVVIIMD VYSYSEKELI CHNQFSLFLV GSGGFGGKRT DATA SEQUENCE SDKVKVAVAI PNRPPDAVLT DTTSLNQAAL YRLSGDWNPL HIDPNFASLA DATA SEQUENCE GFDKPILHGL CTFGFSARRV LQQFADNDVS RFKAVKARFA KPVYPGQTLQ DATA SEQUENCE TEMWKEGNRI HFQTKVQETG DIVISNAYVD LA 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.359 177.584 -0.375 0.000 1.274 8 A CA 0.000 51.810 52.037 -0.378 0.000 0.836 8 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 9 G N -0.051 108.608 108.800 -0.236 0.000 4.649 9 G HA2 0.601 4.561 3.960 0.000 0.000 0.312 9 G HA3 0.601 4.561 3.960 0.000 0.000 0.312 9 G C 0.164 175.016 174.900 -0.081 0.000 1.403 9 G CA 1.158 46.166 45.100 -0.153 0.000 1.248 9 G HN 1.637 nan 8.290 nan 0.000 0.581 10 A N 1.193 123.977 122.820 -0.060 0.000 2.545 10 A HA 0.424 4.744 4.320 0.000 0.000 0.277 10 A C 0.803 178.385 177.584 -0.004 0.000 1.301 10 A CA -0.417 51.603 52.037 -0.028 0.000 0.935 10 A CB -0.162 18.824 19.000 -0.024 0.000 1.093 10 A HN 0.490 nan 8.150 nan 0.000 0.519 11 I N 1.017 121.587 120.570 0.000 0.000 2.705 11 I HA 0.199 4.369 4.170 0.000 0.000 0.291 11 I C 1.411 177.541 176.117 0.023 0.000 1.146 11 I CA 1.340 62.653 61.300 0.021 0.000 1.383 11 I CB -0.201 37.816 38.000 0.027 0.000 1.454 11 I HN 0.490 nan 8.210 nan 0.000 0.581 12 G N 3.914 112.733 108.800 0.032 0.000 2.480 12 G HA2 -0.169 3.791 3.960 0.000 0.000 0.193 12 G HA3 -0.169 3.791 3.960 0.000 0.000 0.193 12 G C 0.315 175.234 174.900 0.031 0.000 1.004 12 G CA -0.698 44.421 45.100 0.032 0.000 0.696 12 G HN 0.438 nan 8.290 nan 0.000 0.478 13 Q N 1.346 121.161 119.800 0.024 0.000 2.354 13 Q HA 0.234 4.574 4.340 0.000 0.000 0.310 13 Q C 0.589 176.610 176.000 0.035 0.000 1.104 13 Q CA 1.020 56.835 55.803 0.021 0.000 0.968 13 Q CB 0.526 29.271 28.738 0.011 0.000 1.251 13 Q HN 0.793 nan 8.270 nan 0.000 0.411 14 K N 2.432 122.852 120.400 0.033 0.000 2.425 14 K HA 0.454 4.774 4.320 0.000 0.000 0.259 14 K C -0.253 176.375 176.600 0.047 0.000 0.978 14 K CA -0.530 55.786 56.287 0.050 0.000 0.883 14 K CB 0.513 33.039 32.500 0.043 0.000 1.110 14 K HN 0.335 nan 8.250 nan 0.000 0.436 15 L N 2.221 123.480 121.223 0.059 0.000 2.473 15 L HA 0.200 4.540 4.340 0.000 0.000 0.265 15 L C -1.862 175.052 176.870 0.072 0.000 1.243 15 L CA -2.126 52.745 54.840 0.051 0.000 0.822 15 L CB -0.513 41.575 42.059 0.048 0.000 1.101 15 L HN 0.447 nan 8.230 nan 0.000 0.507 16 P HA 0.129 nan 4.420 nan 0.000 0.270 16 P C -2.218 175.180 177.300 0.163 0.000 1.242 16 P CA -0.804 62.344 63.100 0.080 0.000 0.768 16 P CB -0.081 31.647 31.700 0.046 0.000 0.820 17 P HA 0.073 nan 4.420 nan 0.000 0.269 17 P C -0.819 176.640 177.300 0.265 0.000 1.217 17 P CA 0.312 63.515 63.100 0.172 0.000 0.783 17 P CB 0.364 32.105 31.700 0.067 0.000 0.898 18 F N -2.002 117.986 119.950 0.064 0.000 2.745 18 F HA 0.689 5.216 4.527 0.000 0.000 0.316 18 F C -1.234 174.625 175.800 0.098 0.000 1.155 18 F CA -1.208 56.832 58.000 0.067 0.000 0.937 18 F CB 0.977 40.013 39.000 0.059 0.000 1.361 18 F HN 0.413 nan 8.300 nan 0.000 0.472 19 S N 0.373 116.173 115.700 0.166 0.000 2.536 19 S HA 0.668 5.138 4.470 0.000 0.000 0.287 19 S C -2.031 172.731 174.600 0.269 0.000 1.101 19 S CA -0.605 57.636 58.200 0.068 0.000 0.950 19 S CB 1.755 64.987 63.200 0.053 0.000 1.056 19 S HN 1.010 nan 8.310 nan 0.000 0.481 20 Y N 1.861 122.229 120.300 0.114 0.000 2.328 20 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 20 Y C -0.462 175.556 175.900 0.196 0.000 0.960 20 Y CA -0.520 57.697 58.100 0.196 0.000 1.134 20 Y CB 1.222 39.810 38.460 0.213 0.000 1.166 20 Y HN 1.148 nan 8.280 nan 0.000 0.464 21 A N 6.322 128.940 122.820 -0.338 0.000 2.350 21 A HA 0.797 5.117 4.320 0.000 0.000 0.324 21 A C -1.933 175.466 177.584 -0.309 0.000 1.118 21 A CA -0.510 51.390 52.037 -0.228 0.000 0.783 21 A CB 0.745 19.661 19.000 -0.140 0.000 1.236 21 A HN 0.892 nan 8.150 nan 0.000 0.457 22 Y N -0.909 119.300 120.300 -0.152 0.000 2.670 22 Y HA 0.834 5.384 4.550 0.000 0.000 0.334 22 Y C -0.083 175.839 175.900 0.038 0.000 1.185 22 Y CA -0.417 57.662 58.100 -0.035 0.000 1.053 22 Y CB 0.927 39.527 38.460 0.234 0.000 1.298 22 Y HN 0.874 nan 8.280 nan 0.000 0.459 23 T N -2.643 112.056 114.554 0.241 0.000 2.773 23 T HA 0.370 4.720 4.350 0.000 0.000 0.278 23 T C 0.203 175.039 174.700 0.226 0.000 1.011 23 T CA -0.518 61.657 62.100 0.126 0.000 1.014 23 T CB 1.666 70.558 68.868 0.040 0.000 1.293 23 T HN 0.657 nan 8.240 nan 0.000 0.554 24 E N -0.125 120.140 120.200 0.108 0.000 2.171 24 E HA -0.051 4.299 4.350 0.000 0.000 0.197 24 E C 1.772 178.430 176.600 0.097 0.000 0.997 24 E CA 0.982 57.439 56.400 0.096 0.000 0.810 24 E CB -0.492 29.059 29.700 -0.248 0.000 0.738 24 E HN 0.525 nan 8.360 nan 0.000 0.467 25 L N 1.296 122.557 121.223 0.065 0.000 1.956 25 L HA -0.247 4.093 4.340 0.000 0.000 0.216 25 L C 1.734 178.661 176.870 0.095 0.000 1.073 25 L CA 2.030 56.912 54.840 0.071 0.000 0.762 25 L CB -0.568 41.529 42.059 0.064 0.000 0.889 25 L HN -0.071 nan 8.230 nan 0.000 0.433 26 E N 0.293 120.573 120.200 0.134 0.000 2.130 26 E HA -0.211 4.139 4.350 0.000 0.000 0.196 26 E C 2.137 178.743 176.600 0.010 0.000 0.998 26 E CA 1.558 58.059 56.400 0.168 0.000 0.806 26 E CB -0.752 29.151 29.700 0.338 0.000 0.738 26 E HN 0.681 nan 8.360 nan 0.000 0.459 27 A N 0.583 123.297 122.820 -0.176 0.000 1.855 27 A HA -0.143 4.177 4.320 0.000 0.000 0.215 27 A C 2.290 179.823 177.584 -0.085 0.000 1.191 27 A CA 1.373 53.123 52.037 -0.479 0.000 0.613 27 A CB -0.697 18.120 19.000 -0.306 0.000 0.829 27 A HN 0.210 nan 8.150 nan 0.000 0.442 28 I N -0.957 119.667 120.570 0.091 0.000 2.208 28 I HA -0.314 3.856 4.170 0.000 0.000 0.245 28 I C 2.748 178.914 176.117 0.082 0.000 1.097 28 I CA 1.805 63.188 61.300 0.138 0.000 1.363 28 I CB -0.304 37.799 38.000 0.171 0.000 1.051 28 I HN 0.409 nan 8.210 nan 0.000 0.413 29 M N -0.357 119.290 119.600 0.078 0.000 2.108 29 M HA -0.292 4.188 4.480 0.000 0.000 0.261 29 M C 2.464 178.806 176.300 0.070 0.000 1.066 29 M CA 2.027 57.366 55.300 0.065 0.000 1.107 29 M CB -0.299 32.347 32.600 0.077 0.000 1.356 29 M HN 0.254 nan 8.290 nan 0.000 0.406 30 Y N 0.411 120.693 120.300 -0.030 0.000 2.114 30 Y HA -0.206 4.345 4.550 0.000 0.000 0.284 30 Y C 2.232 178.113 175.900 -0.031 0.000 1.143 30 Y CA 1.839 59.934 58.100 -0.007 0.000 1.135 30 Y CB -0.745 37.766 38.460 0.084 0.000 0.980 30 Y HN 0.258 nan 8.280 nan 0.000 0.499 31 A N 0.662 123.456 122.820 -0.043 0.000 1.892 31 A HA -0.217 4.103 4.320 0.000 0.000 0.218 31 A C 2.376 179.826 177.584 -0.225 0.000 1.188 31 A CA 2.120 54.044 52.037 -0.188 0.000 0.631 31 A CB -1.274 17.699 19.000 -0.044 0.000 0.822 31 A HN 0.584 nan 8.150 nan 0.000 0.447 32 L N -0.943 120.214 121.223 -0.109 0.000 1.994 32 L HA -0.145 4.195 4.340 0.000 0.000 0.208 32 L C 2.805 179.592 176.870 -0.139 0.000 1.071 32 L CA 1.269 56.052 54.840 -0.095 0.000 0.745 32 L CB -0.926 41.117 42.059 -0.026 0.000 0.892 32 L HN 0.511 nan 8.230 nan 0.000 0.431 33 G N -1.321 107.410 108.800 -0.115 0.000 2.535 33 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 33 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 33 G C 1.299 176.113 174.900 -0.142 0.000 1.122 33 G CA 0.503 45.573 45.100 -0.051 0.000 0.769 33 G HN 0.253 nan 8.290 nan 0.000 0.549 34 V N -0.477 119.176 119.914 -0.435 0.000 3.483 34 V HA 0.496 4.616 4.120 0.000 0.000 0.301 34 V C 1.666 176.956 176.094 -1.339 0.000 1.389 34 V CA 1.218 63.066 62.300 -0.753 0.000 1.101 34 V CB 0.220 31.501 31.823 -0.904 0.000 0.971 34 V HN 0.644 nan 8.190 nan 0.000 0.434 35 G N 0.198 108.444 108.800 -0.923 0.000 2.481 35 G HA2 -0.117 3.843 3.960 0.000 0.000 0.200 35 G HA3 -0.117 3.843 3.960 0.000 0.000 0.200 35 G C 0.581 175.251 174.900 -0.384 0.000 1.012 35 G CA -0.011 44.565 45.100 -0.873 0.000 0.676 35 G HN 1.186 nan 8.290 nan 0.000 0.488 36 A N 0.291 122.915 122.820 -0.326 0.000 2.587 36 A HA 0.556 4.876 4.320 0.000 0.000 0.235 36 A C 0.697 178.241 177.584 -0.067 0.000 1.044 36 A CA 1.840 53.795 52.037 -0.136 0.000 0.754 36 A CB 0.308 19.273 19.000 -0.059 0.000 0.968 36 A HN 1.911 nan 8.150 nan 0.000 0.509 37 S N 1.149 116.837 115.700 -0.019 0.000 2.540 37 S HA 0.456 4.927 4.470 0.000 0.000 0.275 37 S C 0.525 175.130 174.600 0.009 0.000 1.123 37 S CA -0.175 58.021 58.200 -0.006 0.000 0.907 37 S CB 0.914 64.110 63.200 -0.007 0.000 1.081 37 S HN 1.244 nan 8.310 nan 0.000 0.476 38 I N 2.240 122.814 120.570 0.007 0.000 3.334 38 I HA 0.213 4.383 4.170 0.000 0.000 0.282 38 I C 1.766 177.879 176.117 -0.005 0.000 1.313 38 I CA 0.499 61.800 61.300 0.001 0.000 1.396 38 I CB -0.203 37.791 38.000 -0.011 0.000 1.054 38 I HN 0.614 nan 8.210 nan 0.000 0.495 39 K N 1.538 121.936 120.400 -0.003 0.000 2.211 39 K HA -0.160 4.160 4.320 0.000 0.000 0.203 39 K C 0.390 176.986 176.600 -0.006 0.000 1.050 39 K CA 0.962 57.246 56.287 -0.005 0.000 0.945 39 K CB 0.081 32.580 32.500 -0.002 0.000 0.732 39 K HN 0.405 nan 8.250 nan 0.000 0.451 40 D N 0.129 120.527 120.400 -0.002 0.000 2.392 40 D HA 0.152 4.792 4.640 0.000 0.000 0.228 40 D C -2.087 174.210 176.300 -0.005 0.000 1.074 40 D CA -2.678 51.320 54.000 -0.003 0.000 0.838 40 D CB 1.859 42.660 40.800 0.003 0.000 1.067 40 D HN -0.146 nan 8.370 nan 0.000 0.511 41 P HA -0.169 nan 4.420 nan 0.000 0.217 41 P C 0.879 178.162 177.300 -0.028 0.000 1.151 41 P CA 1.442 64.531 63.100 -0.018 0.000 0.849 41 P CB 0.271 31.959 31.700 -0.020 0.000 0.787 42 K N -1.003 119.380 120.400 -0.029 0.000 2.280 42 K HA -0.130 4.190 4.320 0.000 0.000 0.202 42 K C 1.128 177.679 176.600 -0.080 0.000 1.047 42 K CA 1.084 57.339 56.287 -0.053 0.000 0.942 42 K CB -0.417 32.066 32.500 -0.028 0.000 0.739 42 K HN 0.160 nan 8.250 nan 0.000 0.457 43 D N 0.647 121.039 120.400 -0.013 0.000 2.347 43 D HA -0.053 4.587 4.640 0.000 0.000 0.213 43 D C 1.460 177.753 176.300 -0.012 0.000 0.985 43 D CA 0.204 54.233 54.000 0.049 0.000 0.879 43 D CB 0.084 40.946 40.800 0.104 0.000 0.919 43 D HN -0.013 nan 8.370 nan 0.000 0.526 44 L N 1.229 122.435 121.223 -0.029 0.000 2.189 44 L HA -0.169 4.172 4.340 0.000 0.000 0.214 44 L C 2.002 178.878 176.870 0.010 0.000 1.097 44 L CA 1.573 56.430 54.840 0.028 0.000 0.764 44 L CB -0.319 41.762 42.059 0.037 0.000 0.900 44 L HN -0.101 nan 8.230 nan 0.000 0.436 45 K N -1.350 118.912 120.400 -0.231 0.000 2.152 45 K HA -0.198 4.122 4.320 0.000 0.000 0.206 45 K C 1.325 177.594 176.600 -0.551 0.000 1.048 45 K CA 1.757 57.770 56.287 -0.456 0.000 0.933 45 K CB -0.135 31.870 32.500 -0.826 0.000 0.721 45 K HN 0.373 nan 8.250 nan 0.000 0.447 46 F N -0.568 119.342 119.950 -0.067 0.000 2.704 46 F HA 0.259 4.786 4.527 0.000 0.000 0.304 46 F C 1.424 177.256 175.800 0.053 0.000 1.094 46 F CA -0.175 57.734 58.000 -0.153 0.000 1.275 46 F CB 0.348 39.254 39.000 -0.157 0.000 1.073 46 F HN -0.081 nan 8.300 nan 0.000 0.586 47 I N -1.946 118.789 120.570 0.275 0.000 3.790 47 I HA 0.016 4.186 4.170 0.000 0.000 0.305 47 I C -0.367 175.952 176.117 0.338 0.000 1.253 47 I CA 0.237 61.697 61.300 0.265 0.000 1.355 47 I CB 0.403 38.500 38.000 0.161 0.000 1.137 47 I HN -0.115 nan 8.210 nan 0.000 0.435 48 Y N 4.001 124.420 120.300 0.198 0.000 2.356 48 Y HA 0.199 4.749 4.550 0.000 0.000 0.334 48 Y C 1.382 177.304 175.900 0.036 0.000 0.958 48 Y CA -1.889 56.266 58.100 0.092 0.000 1.196 48 Y CB 0.627 39.113 38.460 0.043 0.000 1.137 48 Y HN 0.124 nan 8.280 nan 0.000 0.485 49 E N 2.930 122.845 120.200 -0.475 0.000 2.204 49 E HA -0.115 4.235 4.350 0.000 0.000 0.195 49 E C 1.557 177.598 176.600 -0.932 0.000 0.990 49 E CA 1.282 57.019 56.400 -1.105 0.000 0.821 49 E CB -0.614 28.591 29.700 -0.825 0.000 0.750 49 E HN 0.896 nan 8.360 nan 0.000 0.477 50 G N 1.111 109.024 108.800 -1.478 0.000 2.471 50 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 50 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 50 G C 0.881 175.282 174.900 -0.831 0.000 1.125 50 G CA 0.441 44.736 45.100 -1.341 0.000 0.775 50 G HN 0.336 nan 8.290 nan 0.000 0.548 51 S N 0.514 115.794 115.700 -0.700 0.000 2.546 51 S HA 0.160 4.630 4.470 0.000 0.000 0.290 51 S C 2.003 176.564 174.600 -0.065 0.000 1.290 51 S CA 0.478 58.609 58.200 -0.114 0.000 1.069 51 S CB 0.698 63.942 63.200 0.073 0.000 0.846 51 S HN 0.476 nan 8.310 nan 0.000 0.495 52 S N 2.850 118.532 115.700 -0.029 0.000 2.474 52 S HA -0.079 4.391 4.470 0.000 0.000 0.235 52 S C 1.121 175.723 174.600 0.003 0.000 0.997 52 S CA 1.002 59.191 58.200 -0.017 0.000 0.949 52 S CB -0.122 63.072 63.200 -0.010 0.000 0.766 52 S HN 0.780 nan 8.310 nan 0.000 0.517 53 D N 0.165 120.563 120.400 -0.003 0.000 2.360 53 D HA 0.191 4.831 4.640 0.000 0.000 0.210 53 D C -0.032 176.238 176.300 -0.049 0.000 1.047 53 D CA -0.852 53.126 54.000 -0.037 0.000 0.854 53 D CB -0.367 40.384 40.800 -0.081 0.000 0.936 53 D HN 0.374 nan 8.370 nan 0.000 0.514 54 F N 1.748 121.619 119.950 -0.131 0.000 2.500 54 F HA -0.070 4.457 4.527 0.000 0.000 0.409 54 F C 0.023 175.784 175.800 -0.065 0.000 0.982 54 F CA 0.584 58.511 58.000 -0.122 0.000 1.163 54 F CB 0.240 39.166 39.000 -0.124 0.000 0.942 54 F HN -0.260 nan 8.300 nan 0.000 0.535 55 S N 4.803 119.983 115.700 -0.866 0.000 2.627 55 S HA 0.499 4.970 4.470 0.000 0.000 0.283 55 S C -1.151 173.062 174.600 -0.646 0.000 1.127 55 S CA -0.892 56.995 58.200 -0.522 0.000 0.863 55 S CB 1.650 64.754 63.200 -0.159 0.000 1.121 55 S HN 0.865 nan 8.310 nan 0.000 0.479 56 C N 2.489 121.605 119.300 -0.307 0.000 2.365 56 C HA 0.619 5.079 4.460 0.000 0.000 0.351 56 C C -0.027 174.866 174.990 -0.162 0.000 1.240 56 C CA -0.806 58.057 59.018 -0.258 0.000 2.062 56 C CB -1.097 26.557 27.740 -0.144 0.000 2.387 56 C HN 0.811 nan 8.230 nan 0.000 0.537 57 L N 7.636 128.733 121.223 -0.210 0.000 2.455 57 L HA 0.206 4.546 4.340 0.000 0.000 0.272 57 L C -1.175 175.547 176.870 -0.247 0.000 1.174 57 L CA -0.927 53.729 54.840 -0.307 0.000 0.869 57 L CB 0.753 42.622 42.059 -0.317 0.000 1.130 57 L HN 0.596 nan 8.230 nan 0.000 0.474 58 P HA -0.220 nan 4.420 nan 0.000 0.217 58 P C 1.377 178.476 177.300 -0.336 0.000 1.162 58 P CA 1.668 64.478 63.100 -0.483 0.000 0.901 58 P CB -0.027 30.951 31.700 -1.204 0.000 0.793 59 T N -4.428 109.926 114.554 -0.333 0.000 3.155 59 T HA -0.126 4.224 4.350 0.000 0.000 0.264 59 T C 1.392 176.010 174.700 -0.138 0.000 1.160 59 T CA 0.159 62.207 62.100 -0.088 0.000 1.075 59 T CB -1.353 67.550 68.868 0.059 0.000 0.921 59 T HN -0.038 nan 8.240 nan 0.000 0.533 60 F N 2.780 122.453 119.950 -0.462 0.000 2.333 60 F HA 0.194 4.721 4.527 0.000 0.000 0.300 60 F C 2.156 177.639 175.800 -0.530 0.000 1.083 60 F CA 0.271 57.776 58.000 -0.826 0.000 1.395 60 F CB -0.797 37.821 39.000 -0.637 0.000 1.056 60 F HN 0.265 nan 8.300 nan 0.000 0.529 61 G N -0.150 108.444 108.800 -0.342 0.000 2.470 61 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 61 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 61 G C 1.720 176.430 174.900 -0.316 0.000 1.121 61 G CA 1.073 45.986 45.100 -0.312 0.000 0.766 61 G HN 0.341 nan 8.290 nan 0.000 0.553 62 V N 0.860 120.617 119.914 -0.261 0.000 2.515 62 V HA -0.095 4.025 4.120 0.000 0.000 0.250 62 V C 2.651 178.628 176.094 -0.195 0.000 1.058 62 V CA 1.161 63.371 62.300 -0.150 0.000 1.064 62 V CB -0.245 31.570 31.823 -0.013 0.000 0.675 62 V HN 0.409 nan 8.190 nan 0.000 0.461 63 I N -0.652 119.612 120.570 -0.510 0.000 2.500 63 I HA -0.160 4.010 4.170 0.000 0.000 0.252 63 I C 2.222 177.842 176.117 -0.827 0.000 1.142 63 I CA 1.352 62.267 61.300 -0.642 0.000 1.451 63 I CB -0.106 37.344 38.000 -0.916 0.000 1.093 63 I HN 0.254 nan 8.210 nan 0.000 0.430 64 I N 0.639 120.648 120.570 -0.935 0.000 2.179 64 I HA -0.212 3.958 4.170 0.000 0.000 0.242 64 I C 2.314 178.301 176.117 -0.217 0.000 1.088 64 I CA 1.765 62.594 61.300 -0.785 0.000 1.357 64 I CB -0.562 37.176 38.000 -0.435 0.000 1.051 64 I HN 0.233 nan 8.210 nan 0.000 0.409 65 G N -0.843 107.939 108.800 -0.031 0.000 3.042 65 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 65 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 65 G C 1.374 176.412 174.900 0.230 0.000 1.166 65 G CA -0.183 45.073 45.100 0.260 0.000 0.767 65 G HN 0.361 nan 8.290 nan 0.000 0.546 66 Q N 0.323 120.172 119.800 0.083 0.000 2.311 66 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 66 Q C 2.254 178.132 176.000 -0.203 0.000 0.954 66 Q CA 0.674 56.454 55.803 -0.038 0.000 0.885 66 Q CB -0.106 28.645 28.738 0.023 0.000 0.963 66 Q HN 0.443 nan 8.270 nan 0.000 0.471 67 K N 0.379 120.669 120.400 -0.185 0.000 2.160 67 K HA -0.195 4.125 4.320 0.000 0.000 0.206 67 K C 2.050 178.244 176.600 -0.677 0.000 1.047 67 K CA 1.538 57.649 56.287 -0.293 0.000 0.930 67 K CB -0.047 32.438 32.500 -0.025 0.000 0.720 67 K HN 0.332 nan 8.250 nan 0.000 0.450 68 S N 1.032 116.082 115.700 -1.084 0.000 2.406 68 S HA -0.278 4.192 4.470 0.000 0.000 0.211 68 S C 1.963 176.280 174.600 -0.472 0.000 1.045 68 S CA 1.313 58.957 58.200 -0.927 0.000 1.058 68 S CB -0.796 62.026 63.200 -0.630 0.000 1.044 68 S HN 0.389 nan 8.310 nan 0.000 0.413 69 M N 0.659 120.008 119.600 -0.419 0.000 2.186 69 M HA -0.185 4.295 4.480 0.000 0.000 0.249 69 M C 1.055 177.254 176.300 -0.168 0.000 1.081 69 M CA 1.943 57.059 55.300 -0.306 0.000 1.072 69 M CB -0.634 31.698 32.600 -0.445 0.000 1.318 69 M HN 0.346 nan 8.290 nan 0.000 0.405 70 M N -0.419 119.084 119.600 -0.162 0.000 2.941 70 M HA 0.080 4.560 4.480 0.000 0.000 0.199 70 M C 1.179 177.451 176.300 -0.047 0.000 1.245 70 M CA 0.727 56.002 55.300 -0.041 0.000 1.137 70 M CB -1.405 31.194 32.600 -0.002 0.000 1.712 70 M HN 0.472 nan 8.290 nan 0.000 0.433 71 G N -1.477 107.268 108.800 -0.092 0.000 2.797 71 G HA2 0.429 4.389 3.960 0.000 0.000 0.209 71 G HA3 0.429 4.389 3.960 0.000 0.000 0.209 71 G C 0.929 175.773 174.900 -0.094 0.000 1.080 71 G CA 0.488 45.532 45.100 -0.095 0.000 0.897 71 G HN 0.541 nan 8.290 nan 0.000 0.641 72 G N 0.094 108.826 108.800 -0.115 0.000 2.981 72 G HA2 0.030 3.990 3.960 0.000 0.000 0.199 72 G HA3 0.030 3.990 3.960 0.000 0.000 0.199 72 G C 1.236 175.805 174.900 -0.551 0.000 1.586 72 G CA 0.388 45.297 45.100 -0.319 0.000 1.162 72 G HN 1.446 nan 8.290 nan 0.000 0.538 73 G N 0.948 109.512 108.800 -0.392 0.000 2.186 73 G HA2 0.151 4.111 3.960 0.000 0.000 0.281 73 G HA3 0.151 4.111 3.960 0.000 0.000 0.281 73 G C 0.768 175.519 174.900 -0.249 0.000 0.554 73 G CA 1.072 45.987 45.100 -0.308 0.000 1.846 73 G HN 0.950 nan 8.290 nan 0.000 0.523 74 L N -0.346 120.711 121.223 -0.277 0.000 3.069 74 L HA 0.425 4.765 4.340 0.000 0.000 0.271 74 L C 1.269 178.058 176.870 -0.136 0.000 1.201 74 L CA 0.015 54.782 54.840 -0.122 0.000 1.015 74 L CB 0.124 42.187 42.059 0.006 0.000 1.371 74 L HN 0.483 nan 8.230 nan 0.000 0.574 83 N N 4.814 123.577 118.700 0.105 0.000 2.610 83 N HA 0.152 4.892 4.740 0.000 0.000 0.309 83 N C 1.164 176.715 175.510 0.068 0.000 1.536 83 N CA -0.269 52.813 53.050 0.053 0.000 0.954 83 N CB 0.498 39.009 38.487 0.040 0.000 1.310 83 N HN 0.689 nan 8.380 nan 0.000 0.502 84 F N 0.585 120.546 119.950 0.018 0.000 2.373 84 F HA -0.001 4.526 4.527 0.000 0.000 0.300 84 F C 1.749 177.562 175.800 0.022 0.000 1.080 84 F CA 0.591 58.599 58.000 0.013 0.000 1.417 84 F CB -0.042 38.959 39.000 0.002 0.000 1.070 84 F HN 0.036 nan 8.300 nan 0.000 0.546 85 A N 1.101 123.609 122.820 -0.521 0.000 1.887 85 A HA 0.027 4.347 4.320 0.000 0.000 0.212 85 A C 2.159 179.664 177.584 -0.131 0.000 1.198 85 A CA 0.622 52.399 52.037 -0.434 0.000 0.628 85 A CB -0.543 18.169 19.000 -0.481 0.000 0.847 85 A HN 0.357 nan 8.150 nan 0.000 0.449 86 K N 0.294 120.644 120.400 -0.083 0.000 2.520 86 K HA -0.024 4.296 4.320 0.000 0.000 0.197 86 K C 0.059 176.691 176.600 0.054 0.000 1.044 86 K CA 0.281 56.566 56.287 -0.005 0.000 0.938 86 K CB -0.508 31.998 32.500 0.009 0.000 0.767 86 K HN 0.328 nan 8.250 nan 0.000 0.481 87 V N 2.160 122.113 119.914 0.065 0.000 2.843 87 V HA 0.047 4.167 4.120 0.000 0.000 0.305 87 V C 0.320 176.498 176.094 0.140 0.000 1.065 87 V CA 0.184 62.554 62.300 0.116 0.000 1.116 87 V CB 0.695 32.586 31.823 0.113 0.000 0.968 87 V HN 0.122 nan 8.190 nan 0.000 0.487 88 L N 3.270 124.614 121.223 0.201 0.000 2.381 88 L HA 0.481 4.821 4.340 0.000 0.000 0.268 88 L C -0.242 176.804 176.870 0.292 0.000 0.997 88 L CA -0.636 54.336 54.840 0.220 0.000 0.818 88 L CB 1.842 44.025 42.059 0.206 0.000 1.310 88 L HN 0.653 nan 8.230 nan 0.000 0.416 89 H N 1.283 120.440 119.070 0.145 0.000 2.846 89 H HA 0.179 4.735 4.556 0.000 0.000 0.278 89 H C 0.717 176.199 175.328 0.256 0.000 1.117 89 H CA -0.130 56.028 56.048 0.184 0.000 1.406 89 H CB 1.321 31.145 29.762 0.104 0.000 1.445 89 H HN 0.845 nan 8.280 nan 0.000 0.469 90 G N 3.812 112.927 108.800 0.526 0.000 2.510 90 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 90 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 90 G C -0.028 175.075 174.900 0.337 0.000 1.151 90 G CA 0.052 45.388 45.100 0.393 0.000 0.817 90 G HN 0.589 nan 8.290 nan 0.000 0.534 91 E N -1.540 118.852 120.200 0.320 0.000 2.446 91 E HA 0.586 4.936 4.350 0.000 0.000 0.276 91 E C -1.559 175.098 176.600 0.094 0.000 0.969 91 E CA -0.782 55.618 56.400 -0.001 0.000 0.800 91 E CB 2.057 31.753 29.700 -0.007 0.000 1.341 91 E HN 0.022 nan 8.360 nan 0.000 0.460 92 Q N 0.859 120.548 119.800 -0.185 0.000 2.377 92 Q HA 0.465 4.805 4.340 0.000 0.000 0.279 92 Q C -2.284 173.613 176.000 -0.173 0.000 1.049 92 Q CA -0.825 54.866 55.803 -0.188 0.000 0.825 92 Q CB 1.746 30.201 28.738 -0.471 0.000 1.401 92 Q HN 0.591 nan 8.270 nan 0.000 0.404 93 Y N 3.245 123.350 120.300 -0.325 0.000 2.441 93 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 93 Y C -2.401 173.324 175.900 -0.291 0.000 1.061 93 Y CA -1.012 56.936 58.100 -0.253 0.000 1.032 93 Y CB 1.538 39.858 38.460 -0.233 0.000 1.266 93 Y HN 0.750 nan 8.280 nan 0.000 0.441 94 L N 5.571 126.341 121.223 -0.755 0.000 2.436 94 L HA 0.629 4.969 4.340 0.000 0.000 0.268 94 L C -1.650 174.858 176.870 -0.603 0.000 0.974 94 L CA -0.374 54.170 54.840 -0.493 0.000 0.826 94 L CB 2.185 44.144 42.059 -0.168 0.000 1.291 94 L HN 0.775 nan 8.230 nan 0.000 0.406 95 E N 4.422 124.454 120.200 -0.281 0.000 2.256 95 E HA 0.521 4.871 4.350 0.000 0.000 0.268 95 E C -1.775 174.855 176.600 0.051 0.000 0.877 95 E CA -0.676 55.648 56.400 -0.127 0.000 0.757 95 E CB 1.581 31.304 29.700 0.039 0.000 1.183 95 E HN 0.729 nan 8.360 nan 0.000 0.418 96 L N 5.475 126.709 121.223 0.019 0.000 2.283 96 L HA 0.295 4.635 4.340 0.000 0.000 0.281 96 L C -0.048 176.868 176.870 0.078 0.000 1.033 96 L CA -0.592 54.317 54.840 0.114 0.000 0.848 96 L CB 0.421 42.547 42.059 0.111 0.000 1.226 96 L HN 0.733 nan 8.230 nan 0.000 0.429 97 Y N 1.356 121.710 120.300 0.090 0.000 2.439 97 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 97 Y C 0.704 176.651 175.900 0.079 0.000 1.130 97 Y CA 0.544 58.698 58.100 0.089 0.000 1.254 97 Y CB 0.081 38.594 38.460 0.088 0.000 1.000 97 Y HN 0.403 nan 8.280 nan 0.000 0.554 98 K N -0.888 119.646 120.400 0.223 0.000 2.557 98 K HA 0.296 4.616 4.320 0.000 0.000 0.261 98 K C -3.010 173.670 176.600 0.134 0.000 0.932 98 K CA -2.089 54.292 56.287 0.156 0.000 0.829 98 K CB 2.194 34.784 32.500 0.149 0.000 1.358 98 K HN -0.327 nan 8.250 nan 0.000 0.430 99 P HA -0.021 nan 4.420 nan 0.000 0.262 99 P C -0.644 176.725 177.300 0.116 0.000 1.182 99 P CA 0.132 63.291 63.100 0.098 0.000 0.761 99 P CB 0.391 32.140 31.700 0.083 0.000 0.795 100 L N 5.988 127.282 121.223 0.119 0.000 2.455 100 L HA 0.193 4.533 4.340 0.000 0.000 0.272 100 L C -1.372 175.619 176.870 0.201 0.000 1.174 100 L CA -1.705 53.245 54.840 0.183 0.000 0.869 100 L CB -0.216 41.957 42.059 0.190 0.000 1.130 100 L HN 0.295 nan 8.230 nan 0.000 0.474 101 P HA 0.029 nan 4.420 nan 0.000 0.272 101 P C -0.004 177.469 177.300 0.289 0.000 1.230 101 P CA -0.523 62.704 63.100 0.211 0.000 0.788 101 P CB 0.459 32.247 31.700 0.147 0.000 0.949 102 R N 0.928 121.571 120.500 0.238 0.000 2.357 102 R HA 0.308 4.648 4.340 0.000 0.000 0.202 102 R C 0.314 176.805 176.300 0.319 0.000 1.047 102 R CA 0.333 56.648 56.100 0.357 0.000 1.034 102 R CB -0.260 30.276 30.300 0.392 0.000 0.875 102 R HN 0.516 nan 8.270 nan 0.000 0.473 103 A N -1.070 121.835 122.820 0.142 0.000 2.481 103 A HA 0.586 4.906 4.320 0.000 0.000 0.295 103 A C -0.585 176.708 177.584 -0.484 0.000 0.986 103 A CA -0.439 51.462 52.037 -0.228 0.000 0.617 103 A CB 0.604 19.549 19.000 -0.092 0.000 1.364 103 A HN 0.530 nan 8.150 nan 0.000 0.452 104 G N -0.437 107.942 108.800 -0.702 0.000 2.368 104 G HA2 0.511 4.471 3.960 0.000 0.000 0.302 104 G HA3 0.511 4.471 3.960 0.000 0.000 0.302 104 G C -1.673 172.999 174.900 -0.380 0.000 1.329 104 G CA -0.467 44.377 45.100 -0.427 0.000 0.935 104 G HN 0.817 nan 8.290 nan 0.000 0.590 105 K N -0.592 119.715 120.400 -0.156 0.000 2.259 105 K HA 0.833 5.153 4.320 0.000 0.000 0.252 105 K C -0.670 175.945 176.600 0.025 0.000 0.936 105 K CA -0.619 55.632 56.287 -0.059 0.000 0.810 105 K CB 2.212 34.685 32.500 -0.045 0.000 1.143 105 K HN 0.432 nan 8.250 nan 0.000 0.427 106 L N 1.543 122.816 121.223 0.082 0.000 2.434 106 L HA 0.492 4.832 4.340 0.000 0.000 0.260 106 L C -0.921 175.985 176.870 0.059 0.000 0.983 106 L CA -0.953 53.950 54.840 0.104 0.000 0.820 106 L CB 2.269 44.432 42.059 0.174 0.000 1.361 106 L HN 0.475 nan 8.230 nan 0.000 0.410 107 K N 1.326 121.763 120.400 0.061 0.000 2.185 107 K HA 0.648 4.968 4.320 0.000 0.000 0.269 107 K C -1.492 175.097 176.600 -0.018 0.000 0.987 107 K CA -0.361 55.930 56.287 0.005 0.000 0.865 107 K CB 1.371 33.893 32.500 0.036 0.000 1.090 107 K HN 0.650 nan 8.250 nan 0.000 0.450 108 C N 3.182 122.299 119.300 -0.304 0.000 2.493 108 C HA 0.503 4.964 4.460 0.000 0.000 0.326 108 C C -0.904 173.950 174.990 -0.226 0.000 1.200 108 C CA -0.775 57.995 59.018 -0.414 0.000 1.739 108 C CB 0.950 27.981 27.740 -1.182 0.000 2.300 108 C HN 0.831 nan 8.230 nan 0.000 0.500 109 E N 0.973 121.214 120.200 0.068 0.000 2.241 109 E HA 0.597 4.947 4.350 0.000 0.000 0.263 109 E C -0.746 176.017 176.600 0.272 0.000 0.882 109 E CA -0.196 56.312 56.400 0.181 0.000 0.769 109 E CB 2.002 31.834 29.700 0.221 0.000 1.185 109 E HN 0.823 nan 8.360 nan 0.000 0.415 110 A N 2.279 125.255 122.820 0.260 0.000 2.256 110 A HA 0.851 5.171 4.320 0.000 0.000 0.318 110 A C -0.609 177.094 177.584 0.199 0.000 1.103 110 A CA -0.509 51.671 52.037 0.238 0.000 0.860 110 A CB 1.059 20.174 19.000 0.191 0.000 1.182 110 A HN 0.354 nan 8.150 nan 0.000 0.501 111 V N -0.048 119.977 119.914 0.184 0.000 3.000 111 V HA 0.242 4.362 4.120 0.000 0.000 0.300 111 V C -0.832 175.338 176.094 0.128 0.000 1.251 111 V CA -0.595 61.799 62.300 0.156 0.000 0.972 111 V CB 1.951 33.897 31.823 0.205 0.000 1.065 111 V HN 0.669 nan 8.190 nan 0.000 0.431 112 V N 3.588 123.557 119.914 0.091 0.000 2.267 112 V HA 0.288 4.408 4.120 0.000 0.000 0.254 112 V C 1.440 177.583 176.094 0.081 0.000 1.144 112 V CA 0.686 63.032 62.300 0.077 0.000 0.992 112 V CB 0.520 32.373 31.823 0.050 0.000 1.199 112 V HN 1.125 nan 8.190 nan 0.000 0.493 113 A N 2.882 125.763 122.820 0.101 0.000 2.024 113 A HA -0.063 4.257 4.320 0.000 0.000 0.220 113 A C 0.922 178.550 177.584 0.073 0.000 1.164 113 A CA 1.538 53.632 52.037 0.096 0.000 0.643 113 A CB -0.087 18.982 19.000 0.115 0.000 0.806 113 A HN 0.748 nan 8.150 nan 0.000 0.451 114 D N -2.986 117.455 120.400 0.068 0.000 2.820 114 D HA 0.219 4.860 4.640 0.000 0.000 0.244 114 D C -1.809 174.529 176.300 0.065 0.000 1.106 114 D CA -0.275 53.762 54.000 0.062 0.000 0.741 114 D CB 1.001 41.835 40.800 0.057 0.000 2.042 114 D HN -0.041 nan 8.370 nan 0.000 0.459 115 V N 2.929 122.891 119.914 0.080 0.000 2.513 115 V HA 0.640 4.761 4.120 0.000 0.000 0.299 115 V C 0.112 176.271 176.094 0.107 0.000 1.035 115 V CA -0.609 61.750 62.300 0.099 0.000 0.889 115 V CB 1.691 33.599 31.823 0.141 0.000 0.988 115 V HN 0.399 nan 8.190 nan 0.000 0.440 116 L N 2.802 124.047 121.223 0.037 0.000 2.385 116 L HA 0.509 4.849 4.340 0.000 0.000 0.273 116 L C -0.707 176.070 176.870 -0.154 0.000 0.990 116 L CA -0.597 54.225 54.840 -0.030 0.000 0.821 116 L CB 2.155 44.194 42.059 -0.032 0.000 1.279 116 L HN 0.629 nan 8.230 nan 0.000 0.412 117 D N 2.680 122.908 120.400 -0.286 0.000 2.325 117 D HA 0.151 4.791 4.640 0.000 0.000 0.251 117 D C -0.236 175.920 176.300 -0.240 0.000 1.196 117 D CA 0.011 53.737 54.000 -0.456 0.000 0.866 117 D CB 0.776 41.156 40.800 -0.700 0.000 1.101 117 D HN 0.185 nan 8.370 nan 0.000 0.476 118 K N 3.441 123.725 120.400 -0.193 0.000 2.762 118 K HA 0.458 4.778 4.320 0.000 0.000 0.180 118 K C 0.599 177.190 176.600 -0.014 0.000 1.067 118 K CA -0.021 56.222 56.287 -0.074 0.000 0.973 118 K CB 0.327 32.813 32.500 -0.023 0.000 1.290 118 K HN 0.590 nan 8.250 nan 0.000 0.604 119 G N 1.139 109.914 108.800 -0.043 0.000 2.634 119 G HA2 -0.476 3.484 3.960 0.000 0.000 0.318 119 G HA3 -0.476 3.484 3.960 0.000 0.000 0.318 119 G C 1.128 176.036 174.900 0.013 0.000 1.207 119 G CA 0.856 45.953 45.100 -0.006 0.000 0.987 119 G HN 0.585 nan 8.290 nan 0.000 0.547 120 S N 0.558 116.308 115.700 0.083 0.000 2.389 120 S HA 0.090 4.560 4.470 0.000 0.000 0.229 120 S C 1.579 176.238 174.600 0.099 0.000 1.048 120 S CA 2.622 60.887 58.200 0.108 0.000 1.117 120 S CB -1.030 62.270 63.200 0.166 0.000 1.020 120 S HN 2.074 nan 8.310 nan 0.000 0.430 121 G N -0.513 108.372 108.800 0.142 0.000 3.075 121 G HA2 0.603 4.563 3.960 0.000 0.000 0.253 121 G HA3 0.603 4.563 3.960 0.000 0.000 0.253 121 G C -1.301 173.382 174.900 -0.362 0.000 1.353 121 G CA -0.110 44.945 45.100 -0.075 0.000 1.051 121 G HN 0.506 nan 8.290 nan 0.000 0.553 122 V N -1.038 118.601 119.914 -0.459 0.000 2.815 122 V HA 0.631 4.751 4.120 0.000 0.000 0.314 122 V C -0.706 175.082 176.094 -0.510 0.000 1.064 122 V CA -0.688 61.389 62.300 -0.371 0.000 0.952 122 V CB 2.162 33.931 31.823 -0.089 0.000 1.020 122 V HN 0.423 nan 8.190 nan 0.000 0.439 123 V N 7.277 127.010 119.914 -0.301 0.000 2.277 123 V HA 0.387 4.507 4.120 0.000 0.000 0.269 123 V C 0.096 176.162 176.094 -0.047 0.000 1.036 123 V CA -0.291 61.897 62.300 -0.187 0.000 0.821 123 V CB 1.024 32.792 31.823 -0.092 0.000 1.052 123 V HN 0.695 nan 8.190 nan 0.000 0.462 124 I N 5.675 126.235 120.570 -0.017 0.000 2.325 124 I HA 0.511 4.681 4.170 0.000 0.000 0.291 124 I C -0.496 175.656 176.117 0.058 0.000 1.019 124 I CA 0.006 61.324 61.300 0.030 0.000 1.302 124 I CB 0.637 38.657 38.000 0.033 0.000 1.401 124 I HN 0.416 nan 8.210 nan 0.000 0.485 125 I N 8.341 128.951 120.570 0.067 0.000 2.321 125 I HA 0.337 4.507 4.170 0.000 0.000 0.291 125 I C -0.158 176.021 176.117 0.104 0.000 0.998 125 I CA -0.383 60.970 61.300 0.089 0.000 1.227 125 I CB 1.620 39.666 38.000 0.077 0.000 1.368 125 I HN 0.684 nan 8.210 nan 0.000 0.466 126 M N 6.464 126.146 119.600 0.136 0.000 2.311 126 M HA 0.417 4.897 4.480 0.000 0.000 0.325 126 M C -1.584 174.847 176.300 0.218 0.000 1.061 126 M CA -0.449 54.942 55.300 0.151 0.000 0.957 126 M CB 1.578 34.237 32.600 0.099 0.000 1.646 126 M HN 0.399 nan 8.290 nan 0.000 0.434 127 D N 3.167 123.690 120.400 0.206 0.000 2.248 127 D HA 0.554 5.194 4.640 0.000 0.000 0.246 127 D C -1.412 174.983 176.300 0.157 0.000 1.027 127 D CA -0.098 54.020 54.000 0.197 0.000 0.853 127 D CB 2.729 43.663 40.800 0.224 0.000 1.243 127 D HN 0.476 nan 8.370 nan 0.000 0.462 128 V N 2.901 122.850 119.914 0.057 0.000 2.612 128 V HA 0.435 4.556 4.120 0.000 0.000 0.301 128 V C -1.943 174.093 176.094 -0.096 0.000 1.059 128 V CA -0.506 61.861 62.300 0.113 0.000 0.886 128 V CB 0.951 32.931 31.823 0.263 0.000 1.007 128 V HN 0.378 nan 8.190 nan 0.000 0.426 129 Y N 3.499 123.847 120.300 0.081 0.000 2.360 129 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 129 Y C 0.725 176.463 175.900 -0.269 0.000 1.039 129 Y CA -0.534 57.481 58.100 -0.141 0.000 1.109 129 Y CB 2.320 40.617 38.460 -0.273 0.000 1.201 129 Y HN 0.660 nan 8.280 nan 0.000 0.458 130 S N 2.969 118.516 115.700 -0.255 0.000 2.478 130 S HA 0.581 5.051 4.470 0.000 0.000 0.312 130 S C -1.419 172.983 174.600 -0.329 0.000 1.094 130 S CA -0.844 57.242 58.200 -0.190 0.000 1.081 130 S CB 0.288 63.455 63.200 -0.055 0.000 1.007 130 S HN 0.425 nan 8.310 nan 0.000 0.475 131 Y N 0.262 120.574 120.300 0.019 0.000 2.528 131 Y HA 0.499 5.049 4.550 0.000 0.000 0.335 131 Y C 1.569 177.484 175.900 0.023 0.000 1.093 131 Y CA -0.958 57.151 58.100 0.014 0.000 1.134 131 Y CB 1.431 39.883 38.460 -0.012 0.000 1.253 131 Y HN 0.590 nan 8.280 nan 0.000 0.478 132 S N -0.237 115.573 115.700 0.183 0.000 2.388 132 S HA -0.016 4.454 4.470 0.000 0.000 0.223 132 S C 1.090 175.747 174.600 0.096 0.000 1.034 132 S CA 1.734 60.003 58.200 0.116 0.000 0.963 132 S CB 0.163 63.418 63.200 0.091 0.000 0.827 132 S HN 0.889 nan 8.310 nan 0.000 0.481 133 E N -1.632 118.630 120.200 0.103 0.000 3.269 133 E HA 0.232 4.582 4.350 0.000 0.000 0.272 133 E C 0.747 177.353 176.600 0.011 0.000 1.191 133 E CA 0.045 56.472 56.400 0.045 0.000 1.940 133 E CB 0.360 30.074 29.700 0.023 0.000 2.232 133 E HN 0.034 nan 8.360 nan 0.000 0.979 134 K N 0.454 120.872 120.400 0.030 0.000 2.491 134 K HA 0.202 4.522 4.320 0.000 0.000 0.211 134 K C -0.134 176.522 176.600 0.093 0.000 1.210 134 K CA -0.044 56.235 56.287 -0.013 0.000 1.003 134 K CB 1.390 33.876 32.500 -0.023 0.000 1.009 134 K HN -0.035 nan 8.250 nan 0.000 0.577 135 E N 2.231 122.514 120.200 0.140 0.000 2.229 135 E HA 0.093 4.443 4.350 0.000 0.000 0.283 135 E C -1.081 175.641 176.600 0.204 0.000 1.030 135 E CA -0.564 55.928 56.400 0.153 0.000 0.836 135 E CB 0.769 30.531 29.700 0.103 0.000 1.068 135 E HN -0.070 nan 8.360 nan 0.000 0.401 136 L N 6.006 127.306 121.223 0.129 0.000 2.360 136 L HA 0.181 4.521 4.340 0.000 0.000 0.276 136 L C 0.149 176.974 176.870 -0.075 0.000 1.121 136 L CA 0.615 55.373 54.840 -0.137 0.000 0.845 136 L CB 0.588 42.448 42.059 -0.332 0.000 1.143 136 L HN 0.778 nan 8.230 nan 0.000 0.452 137 I N 3.200 123.722 120.570 -0.080 0.000 3.136 137 I HA 0.086 4.256 4.170 0.000 0.000 0.262 137 I C 0.299 176.512 176.117 0.161 0.000 1.132 137 I CA 0.515 61.860 61.300 0.075 0.000 1.450 137 I CB 0.433 38.487 38.000 0.091 0.000 1.315 137 I HN 0.736 nan 8.210 nan 0.000 0.460 138 C N -1.321 118.031 119.300 0.087 0.000 3.090 138 C HA 0.564 5.024 4.460 0.000 0.000 0.305 138 C C -0.474 174.617 174.990 0.168 0.000 1.292 138 C CA -0.703 58.431 59.018 0.194 0.000 1.482 138 C CB 1.280 29.078 27.740 0.097 0.000 1.897 138 C HN 0.416 nan 8.230 nan 0.000 0.469 139 H N 2.032 121.191 119.070 0.149 0.000 2.609 139 H HA 0.512 5.068 4.556 0.000 0.000 0.344 139 H C -1.235 174.093 175.328 -0.000 0.000 1.040 139 H CA -0.312 55.742 56.048 0.010 0.000 1.216 139 H CB 1.058 30.973 29.762 0.255 0.000 1.529 139 H HN 0.792 nan 8.280 nan 0.000 0.519 140 N N 3.908 122.536 118.700 -0.121 0.000 2.362 140 N HA 0.088 4.828 4.740 0.000 0.000 0.298 140 N C -1.151 174.220 175.510 -0.232 0.000 1.048 140 N CA -0.482 52.418 53.050 -0.249 0.000 0.858 140 N CB 2.592 41.026 38.487 -0.088 0.000 1.218 140 N HN 0.657 nan 8.380 nan 0.000 0.488 141 Q N 2.830 122.468 119.800 -0.270 0.000 2.558 141 Q HA 0.292 4.632 4.340 0.000 0.000 0.252 141 Q C -1.317 174.642 176.000 -0.069 0.000 1.015 141 Q CA -0.575 55.185 55.803 -0.072 0.000 0.720 141 Q CB 0.373 29.046 28.738 -0.108 0.000 1.215 141 Q HN 0.391 nan 8.270 nan 0.000 0.500 142 F N 1.018 120.964 119.950 -0.006 0.000 2.438 142 F HA 0.185 4.712 4.527 0.000 0.000 0.356 142 F C 0.866 176.673 175.800 0.011 0.000 1.099 142 F CA -0.150 57.828 58.000 -0.036 0.000 1.185 142 F CB 1.524 40.422 39.000 -0.169 0.000 1.115 142 F HN 0.241 nan 8.300 nan 0.000 0.526 143 S N 5.815 121.656 115.700 0.235 0.000 2.423 143 S HA 0.628 5.098 4.470 0.000 0.000 0.317 143 S C -0.679 174.076 174.600 0.258 0.000 1.065 143 S CA -0.692 57.632 58.200 0.208 0.000 1.111 143 S CB -0.292 63.017 63.200 0.182 0.000 0.968 143 S HN 0.531 nan 8.310 nan 0.000 0.474 144 L N 4.472 125.806 121.223 0.186 0.000 2.334 144 L HA 0.661 5.001 4.340 0.000 0.000 0.275 144 L C -0.605 176.386 176.870 0.201 0.000 1.036 144 L CA -0.925 54.031 54.840 0.193 0.000 0.807 144 L CB 1.095 43.219 42.059 0.109 0.000 1.231 144 L HN 0.558 nan 8.230 nan 0.000 0.438 145 F N 3.089 123.110 119.950 0.118 0.000 2.507 145 F HA 0.554 5.081 4.527 0.000 0.000 0.325 145 F C -0.939 174.909 175.800 0.079 0.000 1.116 145 F CA -0.852 57.204 58.000 0.094 0.000 0.930 145 F CB 1.725 40.781 39.000 0.094 0.000 1.146 145 F HN 0.193 nan 8.300 nan 0.000 0.447 146 L N 8.145 129.360 121.223 -0.014 0.000 2.318 146 L HA 0.493 4.834 4.340 0.000 0.000 0.277 146 L C -0.990 175.994 176.870 0.190 0.000 1.008 146 L CA -0.871 54.042 54.840 0.122 0.000 0.846 146 L CB 1.076 43.147 42.059 0.020 0.000 1.220 146 L HN 0.423 nan 8.230 nan 0.000 0.423 147 V N 4.068 124.242 119.914 0.434 0.000 2.446 147 V HA 0.696 4.816 4.120 0.000 0.000 0.276 147 V C 1.098 177.316 176.094 0.205 0.000 1.030 147 V CA 0.578 63.140 62.300 0.436 0.000 1.033 147 V CB -0.251 31.722 31.823 0.250 0.000 0.993 147 V HN 1.124 nan 8.190 nan 0.000 0.477 148 G N 3.925 112.830 108.800 0.173 0.000 2.850 148 G HA2 -0.322 3.638 3.960 0.000 0.000 0.207 148 G HA3 -0.322 3.638 3.960 0.000 0.000 0.207 148 G C 1.143 176.080 174.900 0.063 0.000 1.302 148 G CA 0.347 45.504 45.100 0.094 0.000 0.832 148 G HN 0.938 nan 8.290 nan 0.000 0.543 149 S N 1.555 117.291 115.700 0.060 0.000 2.441 149 S HA 0.050 4.520 4.470 0.000 0.000 0.242 149 S C 1.743 176.387 174.600 0.074 0.000 1.018 149 S CA 1.327 59.564 58.200 0.062 0.000 0.988 149 S CB -0.568 62.670 63.200 0.064 0.000 0.778 149 S HN 1.688 nan 8.310 nan 0.000 0.498 150 G N 0.667 109.484 108.800 0.027 0.000 2.687 150 G HA2 0.353 4.313 3.960 0.000 0.000 0.288 150 G HA3 0.353 4.313 3.960 0.000 0.000 0.288 150 G C 0.798 175.682 174.900 -0.027 0.000 0.713 150 G CA 0.095 45.178 45.100 -0.028 0.000 2.023 150 G HN 0.419 nan 8.290 nan 0.000 0.529 151 G N 2.200 111.049 108.800 0.082 0.000 2.673 151 G HA2 0.261 4.221 3.960 0.000 0.000 0.208 151 G HA3 0.261 4.221 3.960 0.000 0.000 0.208 151 G C 0.834 175.791 174.900 0.095 0.000 1.128 151 G CA 0.213 45.361 45.100 0.080 0.000 0.805 151 G HN 0.553 nan 8.290 nan 0.000 0.526 152 F N 0.610 120.556 119.950 -0.006 0.000 2.033 152 F HA 0.595 5.122 4.527 0.000 0.000 0.215 152 F C 0.946 176.743 175.800 -0.005 0.000 0.855 152 F CA -1.003 56.994 58.000 -0.005 0.000 1.163 152 F CB -0.280 38.716 39.000 -0.006 0.000 2.041 152 F HN 0.136 nan 8.300 nan 0.000 0.590 153 G N -1.358 107.310 108.800 -0.221 0.000 4.003 153 G HA2 0.343 4.303 3.960 0.000 0.000 0.234 153 G HA3 0.343 4.303 3.960 0.000 0.000 0.234 153 G C 0.249 175.101 174.900 -0.079 0.000 3.841 153 G CA -0.204 44.718 45.100 -0.296 0.000 0.584 153 G HN 1.127 nan 8.290 nan 0.000 0.240 154 G N -0.154 108.665 108.800 0.032 0.000 3.042 154 G HA2 0.422 4.382 3.960 0.000 0.000 0.212 154 G HA3 0.422 4.382 3.960 0.000 0.000 0.212 154 G C 0.440 175.365 174.900 0.041 0.000 1.166 154 G CA 0.194 45.349 45.100 0.091 0.000 0.767 154 G HN 0.413 nan 8.290 nan 0.000 0.546 155 K N -0.290 120.102 120.400 -0.014 0.000 2.606 155 K HA 0.282 4.602 4.320 0.000 0.000 0.259 155 K C 0.657 177.237 176.600 -0.034 0.000 1.001 155 K CA -0.746 55.537 56.287 -0.006 0.000 0.881 155 K CB 1.173 33.691 32.500 0.029 0.000 1.288 155 K HN -0.165 nan 8.250 nan 0.000 0.452 156 R N 0.333 120.819 120.500 -0.024 0.000 2.148 156 R HA 0.021 4.361 4.340 0.000 0.000 0.223 156 R C 0.653 176.946 176.300 -0.011 0.000 1.088 156 R CA 0.882 56.968 56.100 -0.024 0.000 0.985 156 R CB 0.435 30.726 30.300 -0.015 0.000 0.880 156 R HN 0.638 nan 8.270 nan 0.000 0.451 157 T N -1.182 113.371 114.554 -0.002 0.000 2.840 157 T HA 0.389 4.739 4.350 0.000 0.000 0.317 157 T C -1.260 173.448 174.700 0.013 0.000 1.401 157 T CA -0.437 61.667 62.100 0.006 0.000 1.028 157 T CB 1.852 70.723 68.868 0.006 0.000 1.317 157 T HN -0.044 nan 8.240 nan 0.000 0.495 158 S N 0.749 116.459 115.700 0.017 0.000 2.677 158 S HA 0.510 4.980 4.470 0.000 0.000 0.304 158 S C -0.010 174.601 174.600 0.018 0.000 1.108 158 S CA -0.651 57.562 58.200 0.022 0.000 0.944 158 S CB 1.512 64.729 63.200 0.029 0.000 1.127 158 S HN 0.874 nan 8.310 nan 0.000 0.511 159 D N -0.329 120.083 120.400 0.020 0.000 2.431 159 D HA 0.079 4.719 4.640 0.000 0.000 0.213 159 D C 0.218 176.530 176.300 0.021 0.000 1.130 159 D CA -0.121 53.889 54.000 0.017 0.000 0.834 159 D CB 0.202 41.013 40.800 0.017 0.000 0.985 159 D HN 0.150 nan 8.370 nan 0.000 0.504 160 K N 0.750 121.167 120.400 0.028 0.000 2.410 160 K HA 0.201 4.521 4.320 0.000 0.000 0.200 160 K C 0.267 176.883 176.600 0.026 0.000 1.023 160 K CA -0.162 56.149 56.287 0.039 0.000 1.149 160 K CB 1.363 33.896 32.500 0.054 0.000 0.859 160 K HN 0.089 nan 8.250 nan 0.000 0.514 161 V N 2.105 122.022 119.914 0.006 0.000 2.472 161 V HA 0.231 4.351 4.120 0.000 0.000 0.290 161 V C 0.359 176.413 176.094 -0.066 0.000 1.037 161 V CA -1.032 61.258 62.300 -0.017 0.000 0.908 161 V CB 1.815 33.638 31.823 0.001 0.000 0.985 161 V HN -0.063 nan 8.190 nan 0.000 0.454 162 K N 3.845 124.157 120.400 -0.146 0.000 2.183 162 K HA 0.317 4.637 4.320 0.000 0.000 0.272 162 K C -0.383 176.174 176.600 -0.073 0.000 1.113 162 K CA -0.193 55.946 56.287 -0.247 0.000 0.949 162 K CB 0.977 33.025 32.500 -0.754 0.000 1.365 162 K HN 0.514 nan 8.250 nan 0.000 0.420 163 V N 2.273 122.182 119.914 -0.008 0.000 2.788 163 V HA -0.014 4.107 4.120 0.000 0.000 0.307 163 V C 1.161 177.311 176.094 0.094 0.000 1.069 163 V CA -0.334 61.987 62.300 0.034 0.000 1.173 163 V CB 0.469 32.309 31.823 0.029 0.000 0.925 163 V HN 0.725 nan 8.190 nan 0.000 0.492 164 A N 4.663 127.518 122.820 0.058 0.000 2.280 164 A HA 0.699 5.019 4.320 0.000 0.000 0.268 164 A C -0.325 177.316 177.584 0.095 0.000 1.111 164 A CA -0.387 51.687 52.037 0.061 0.000 0.814 164 A CB 0.660 19.651 19.000 -0.015 0.000 1.093 164 A HN 0.792 nan 8.150 nan 0.000 0.498 165 V N -0.175 119.808 119.914 0.114 0.000 2.760 165 V HA 0.594 4.714 4.120 0.000 0.000 0.309 165 V C 0.482 176.595 176.094 0.032 0.000 1.077 165 V CA -0.444 61.906 62.300 0.084 0.000 0.910 165 V CB 1.349 33.234 31.823 0.105 0.000 1.008 165 V HN 1.315 nan 8.190 nan 0.000 0.424 166 A N 4.899 127.702 122.820 -0.028 0.000 2.445 166 A HA 0.631 4.951 4.320 0.000 0.000 0.242 166 A C 0.152 177.626 177.584 -0.183 0.000 1.075 166 A CA -0.189 51.784 52.037 -0.105 0.000 0.777 166 A CB 0.074 19.002 19.000 -0.120 0.000 1.013 166 A HN 1.060 nan 8.150 nan 0.000 0.493 167 I N -0.148 120.226 120.570 -0.326 0.000 2.720 167 I HA 0.480 4.650 4.170 0.000 0.000 0.287 167 I C -2.415 173.236 176.117 -0.778 0.000 1.090 167 I CA -2.023 58.883 61.300 -0.658 0.000 1.384 167 I CB 0.305 37.730 38.000 -0.958 0.000 1.420 167 I HN 0.295 nan 8.210 nan 0.000 0.575 168 P HA 0.011 nan 4.420 nan 0.000 0.266 168 P C -0.682 176.299 177.300 -0.532 0.000 1.195 168 P CA 0.011 62.679 63.100 -0.720 0.000 0.768 168 P CB 0.279 31.583 31.700 -0.659 0.000 0.838 169 N N 3.848 122.385 118.700 -0.271 0.000 3.124 169 N HA 0.085 4.825 4.740 0.000 0.000 0.284 169 N C -0.494 174.996 175.510 -0.033 0.000 1.209 169 N CA -0.189 52.777 53.050 -0.140 0.000 1.149 169 N CB -0.703 37.721 38.487 -0.105 0.000 1.434 169 N HN 0.403 nan 8.380 nan 0.000 0.529 170 R N 0.027 120.565 120.500 0.065 0.000 2.753 170 R HA 0.421 4.761 4.340 0.000 0.000 0.272 170 R C -3.211 173.309 176.300 0.366 0.000 1.034 170 R CA -1.178 55.022 56.100 0.167 0.000 0.869 170 R CB 0.465 30.852 30.300 0.144 0.000 1.264 170 R HN -0.021 nan 8.270 nan 0.000 0.481 171 P HA 0.114 nan 4.420 nan 0.000 0.266 171 P C -2.395 174.959 177.300 0.091 0.000 1.195 171 P CA -0.858 62.353 63.100 0.184 0.000 0.768 171 P CB -0.197 31.547 31.700 0.072 0.000 0.838 172 P HA -0.006 nan 4.420 nan 0.000 0.265 172 P C 0.655 177.654 177.300 -0.501 0.000 1.187 172 P CA 0.425 62.883 63.100 -1.070 0.000 0.766 172 P CB 0.282 31.393 31.700 -0.982 0.000 0.820 173 D N 0.841 120.981 120.400 -0.434 0.000 2.224 173 D HA 0.070 4.710 4.640 0.000 0.000 0.205 173 D C 0.606 176.878 176.300 -0.046 0.000 0.965 173 D CA 1.239 55.180 54.000 -0.098 0.000 0.852 173 D CB 0.269 41.107 40.800 0.064 0.000 0.947 173 D HN 0.430 nan 8.370 nan 0.000 0.494 174 A N -0.260 122.506 122.820 -0.091 0.000 2.605 174 A HA 0.524 4.844 4.320 0.000 0.000 0.294 174 A C -1.666 175.860 177.584 -0.096 0.000 1.062 174 A CA -0.612 51.394 52.037 -0.052 0.000 0.682 174 A CB 2.014 21.025 19.000 0.018 0.000 1.278 174 A HN -0.015 nan 8.150 nan 0.000 0.410 175 V N 2.493 122.358 119.914 -0.080 0.000 2.655 175 V HA 0.710 4.830 4.120 0.000 0.000 0.301 175 V C -1.675 174.395 176.094 -0.039 0.000 1.082 175 V CA -0.485 61.775 62.300 -0.067 0.000 0.899 175 V CB 1.143 32.912 31.823 -0.090 0.000 1.014 175 V HN 0.878 nan 8.190 nan 0.000 0.429 176 L N 5.796 127.006 121.223 -0.022 0.000 2.325 176 L HA 0.803 5.143 4.340 0.000 0.000 0.278 176 L C 0.478 177.346 176.870 -0.003 0.000 1.023 176 L CA -0.520 54.309 54.840 -0.018 0.000 0.811 176 L CB 2.253 44.300 42.059 -0.020 0.000 1.249 176 L HN 0.825 nan 8.230 nan 0.000 0.431 177 T N -2.101 112.451 114.554 -0.003 0.000 2.925 177 T HA 0.640 4.990 4.350 0.000 0.000 0.285 177 T C -0.842 173.868 174.700 0.016 0.000 1.021 177 T CA -0.783 61.318 62.100 0.001 0.000 1.042 177 T CB 2.042 70.906 68.868 -0.006 0.000 1.037 177 T HN 0.490 nan 8.240 nan 0.000 0.481 178 D N 0.723 121.129 120.400 0.010 0.000 2.896 178 D HA 0.444 5.084 4.640 0.000 0.000 0.241 178 D C -0.963 175.323 176.300 -0.024 0.000 1.188 178 D CA -0.401 53.626 54.000 0.045 0.000 0.879 178 D CB 1.904 42.802 40.800 0.164 0.000 1.553 178 D HN 0.555 nan 8.370 nan 0.000 0.515 179 T N 1.895 116.458 114.554 0.016 0.000 2.733 179 T HA 0.354 4.704 4.350 0.000 0.000 0.294 179 T C 0.137 174.829 174.700 -0.014 0.000 0.956 179 T CA -0.372 61.720 62.100 -0.014 0.000 0.987 179 T CB 0.840 69.713 68.868 0.008 0.000 0.920 179 T HN 0.176 nan 8.240 nan 0.000 0.470 180 T N 3.033 117.529 114.554 -0.097 0.000 2.913 180 T HA 0.281 4.631 4.350 0.000 0.000 0.297 180 T C 0.700 175.395 174.700 -0.008 0.000 1.029 180 T CA -0.286 61.755 62.100 -0.098 0.000 1.104 180 T CB 1.021 69.767 68.868 -0.202 0.000 0.964 180 T HN 0.573 nan 8.240 nan 0.000 0.532 181 S N 1.265 116.987 115.700 0.036 0.000 2.601 181 S HA 0.207 4.677 4.470 0.000 0.000 0.271 181 S C 1.257 175.877 174.600 0.034 0.000 1.305 181 S CA -0.829 57.395 58.200 0.040 0.000 1.022 181 S CB 0.377 63.611 63.200 0.057 0.000 0.940 181 S HN 0.534 nan 8.310 nan 0.000 0.525 182 L N 3.481 124.725 121.223 0.034 0.000 2.353 182 L HA 0.115 4.455 4.340 0.000 0.000 0.220 182 L C 1.468 178.368 176.870 0.049 0.000 1.133 182 L CA 1.555 56.419 54.840 0.039 0.000 0.798 182 L CB -0.614 41.466 42.059 0.035 0.000 0.922 182 L HN 0.664 nan 8.230 nan 0.000 0.445 183 N N -1.686 117.044 118.700 0.050 0.000 2.204 183 N HA -0.017 4.723 4.740 0.000 0.000 0.219 183 N C 1.231 176.779 175.510 0.064 0.000 1.151 183 N CA -0.049 53.036 53.050 0.057 0.000 0.867 183 N CB 0.791 39.309 38.487 0.051 0.000 1.043 183 N HN 0.250 nan 8.380 nan 0.000 0.516 184 Q N 1.901 121.740 119.800 0.064 0.000 2.062 184 Q HA -0.091 4.249 4.340 0.000 0.000 0.209 184 Q C 1.996 178.050 176.000 0.090 0.000 0.996 184 Q CA 2.282 58.132 55.803 0.078 0.000 0.859 184 Q CB -0.335 28.441 28.738 0.063 0.000 0.920 184 Q HN 0.399 nan 8.270 nan 0.000 0.415 185 A N -0.062 122.819 122.820 0.102 0.000 1.902 185 A HA -0.082 4.238 4.320 0.000 0.000 0.217 185 A C 2.262 179.938 177.584 0.154 0.000 1.181 185 A CA 1.970 54.114 52.037 0.180 0.000 0.623 185 A CB -1.190 17.928 19.000 0.196 0.000 0.818 185 A HN 0.502 nan 8.150 nan 0.000 0.443 186 A N -0.972 121.913 122.820 0.108 0.000 2.024 186 A HA -0.020 4.300 4.320 0.000 0.000 0.220 186 A C 2.095 179.698 177.584 0.031 0.000 1.164 186 A CA 1.822 53.906 52.037 0.079 0.000 0.643 186 A CB -0.416 18.629 19.000 0.076 0.000 0.806 186 A HN 0.675 nan 8.150 nan 0.000 0.451 187 L N -2.665 118.576 121.223 0.029 0.000 2.200 187 L HA 0.125 4.465 4.340 0.000 0.000 0.200 187 L C 2.187 179.018 176.870 -0.064 0.000 1.072 187 L CA 1.650 56.487 54.840 -0.004 0.000 0.787 187 L CB -0.813 41.258 42.059 0.021 0.000 0.957 187 L HN 0.426 nan 8.230 nan 0.000 0.459 188 Y N 1.627 121.816 120.300 -0.186 0.000 2.256 188 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 188 Y C 2.648 178.275 175.900 -0.455 0.000 1.155 188 Y CA 2.206 60.118 58.100 -0.313 0.000 1.203 188 Y CB -0.237 37.982 38.460 -0.402 0.000 0.980 188 Y HN 0.344 nan 8.280 nan 0.000 0.530 189 R N 0.075 120.306 120.500 -0.449 0.000 2.193 189 R HA -0.131 4.210 4.340 0.000 0.000 0.229 189 R C 1.682 177.418 176.300 -0.940 0.000 1.110 189 R CA 1.706 57.448 56.100 -0.597 0.000 0.988 189 R CB -1.125 29.035 30.300 -0.233 0.000 0.871 189 R HN 0.404 nan 8.270 nan 0.000 0.458 190 L N 1.171 122.003 121.223 -0.652 0.000 2.549 190 L HA -0.014 4.326 4.340 0.000 0.000 0.230 190 L C 1.257 177.904 176.870 -0.371 0.000 1.162 190 L CA 0.631 55.154 54.840 -0.528 0.000 0.834 190 L CB -0.147 41.810 42.059 -0.169 0.000 0.947 190 L HN 0.207 nan 8.230 nan 0.000 0.452 191 S N -0.678 114.735 115.700 -0.478 0.000 2.634 191 S HA 0.294 4.764 4.470 0.000 0.000 0.221 191 S C 1.308 175.750 174.600 -0.264 0.000 0.952 191 S CA 0.621 58.647 58.200 -0.290 0.000 0.930 191 S CB 0.576 63.568 63.200 -0.346 0.000 0.780 191 S HN 0.695 nan 8.310 nan 0.000 0.498 192 G N 1.560 110.128 108.800 -0.387 0.000 2.909 192 G HA2 -0.173 3.787 3.960 0.000 0.000 0.198 192 G HA3 -0.173 3.787 3.960 0.000 0.000 0.198 192 G C -0.208 174.559 174.900 -0.223 0.000 1.124 192 G CA -0.316 44.689 45.100 -0.157 0.000 0.796 192 G HN 0.441 nan 8.290 nan 0.000 0.489 193 D N 0.861 121.094 120.400 -0.277 0.000 2.402 193 D HA 0.335 4.975 4.640 0.000 0.000 0.235 193 D C 0.374 176.645 176.300 -0.048 0.000 1.226 193 D CA -0.556 53.436 54.000 -0.015 0.000 0.918 193 D CB -0.070 40.844 40.800 0.190 0.000 1.043 193 D HN 0.413 nan 8.370 nan 0.000 0.506 194 W N 2.303 123.680 121.300 0.128 0.000 3.388 194 W HA 0.131 4.791 4.660 0.000 0.000 0.324 194 W C 1.092 177.651 176.519 0.067 0.000 1.250 194 W CA -0.864 56.543 57.345 0.104 0.000 1.809 194 W CB -0.497 28.988 29.460 0.041 0.000 1.083 194 W HN 0.274 nan 8.180 nan 0.000 0.685 195 N N 2.392 121.240 118.700 0.246 0.000 2.301 195 N HA -0.094 4.646 4.740 0.000 0.000 0.267 195 N C -1.497 173.985 175.510 -0.046 0.000 1.304 195 N CA -0.248 52.848 53.050 0.077 0.000 0.851 195 N CB 1.187 39.701 38.487 0.046 0.000 1.070 195 N HN -0.047 nan 8.380 nan 0.000 0.483 196 P HA -0.127 nan 4.420 nan 0.000 0.221 196 P C 1.495 178.672 177.300 -0.205 0.000 1.145 196 P CA 0.364 63.257 63.100 -0.345 0.000 0.795 196 P CB 0.195 31.241 31.700 -1.090 0.000 0.775 197 L N -0.512 120.563 121.223 -0.246 0.000 2.189 197 L HA -0.184 4.156 4.340 0.000 0.000 0.214 197 L C 1.576 178.194 176.870 -0.420 0.000 1.097 197 L CA 2.031 56.697 54.840 -0.290 0.000 0.764 197 L CB -1.151 40.636 42.059 -0.454 0.000 0.900 197 L HN 0.178 nan 8.230 nan 0.000 0.436 198 H N -1.873 117.103 119.070 -0.156 0.000 2.529 198 H HA 0.249 4.805 4.556 0.000 0.000 0.277 198 H C 1.571 176.873 175.328 -0.043 0.000 1.004 198 H CA 0.935 56.868 56.048 -0.192 0.000 1.167 198 H CB 0.975 30.463 29.762 -0.456 0.000 1.445 198 H HN 0.481 nan 8.280 nan 0.000 0.554 199 I N -0.682 119.925 120.570 0.061 0.000 5.285 199 I HA 0.023 4.193 4.170 0.000 0.000 0.351 199 I C -0.636 175.530 176.117 0.082 0.000 1.206 199 I CA 0.089 61.441 61.300 0.087 0.000 1.527 199 I CB 1.161 39.225 38.000 0.106 0.000 1.694 199 I HN -0.138 nan 8.210 nan 0.000 0.585 200 D N 1.907 122.351 120.400 0.074 0.000 2.329 200 D HA 0.260 4.900 4.640 0.000 0.000 0.232 200 D C -1.909 174.508 176.300 0.196 0.000 1.088 200 D CA -2.050 52.035 54.000 0.142 0.000 0.835 200 D CB 2.182 43.082 40.800 0.167 0.000 1.078 200 D HN -0.019 nan 8.370 nan 0.000 0.495 201 P HA -0.177 nan 4.420 nan 0.000 0.217 201 P C 0.959 178.344 177.300 0.141 0.000 1.151 201 P CA 1.103 64.286 63.100 0.138 0.000 0.849 201 P CB 0.376 32.138 31.700 0.103 0.000 0.787 202 N N -1.077 117.715 118.700 0.154 0.000 2.051 202 N HA -0.101 4.639 4.740 0.000 0.000 0.192 202 N C 1.570 177.098 175.510 0.031 0.000 1.049 202 N CA 1.314 54.393 53.050 0.048 0.000 0.845 202 N CB -1.189 37.269 38.487 -0.050 0.000 1.031 202 N HN 0.164 nan 8.380 nan 0.000 0.425 203 F N 1.702 121.663 119.950 0.019 0.000 2.269 203 F HA -0.012 4.516 4.527 0.000 0.000 0.301 203 F C 2.399 178.214 175.800 0.026 0.000 1.082 203 F CA 0.555 58.560 58.000 0.008 0.000 1.360 203 F CB -0.840 38.158 39.000 -0.003 0.000 1.041 203 F HN 0.041 nan 8.300 nan 0.000 0.512 204 A N 0.336 123.310 122.820 0.256 0.000 1.845 204 A HA -0.203 4.117 4.320 0.000 0.000 0.215 204 A C 2.449 180.169 177.584 0.227 0.000 1.195 204 A CA 2.266 54.448 52.037 0.242 0.000 0.616 204 A CB -1.354 17.769 19.000 0.205 0.000 0.832 204 A HN 0.379 nan 8.150 nan 0.000 0.443 205 S N -0.596 115.185 115.700 0.136 0.000 2.399 205 S HA -0.129 4.341 4.470 0.000 0.000 0.231 205 S C 1.776 176.365 174.600 -0.018 0.000 1.022 205 S CA 1.501 59.734 58.200 0.054 0.000 0.983 205 S CB -0.565 62.653 63.200 0.031 0.000 0.803 205 S HN 0.230 nan 8.310 nan 0.000 0.480 206 L N 1.783 122.999 121.223 -0.012 0.000 2.127 206 L HA 0.189 4.529 4.340 0.000 0.000 0.211 206 L C 2.502 179.336 176.870 -0.060 0.000 1.089 206 L CA 1.420 56.225 54.840 -0.057 0.000 0.757 206 L CB -1.205 40.797 42.059 -0.094 0.000 0.899 206 L HN 0.525 nan 8.230 nan 0.000 0.434 207 A N -1.849 120.952 122.820 -0.031 0.000 2.345 207 A HA 0.493 4.813 4.320 0.000 0.000 0.225 207 A C 1.472 178.794 177.584 -0.436 0.000 1.243 207 A CA 0.489 52.468 52.037 -0.096 0.000 0.875 207 A CB -0.566 18.501 19.000 0.111 0.000 0.929 207 A HN 0.591 nan 8.150 nan 0.000 0.502 208 G N -1.398 107.181 108.800 -0.367 0.000 2.142 208 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 208 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 208 G C -0.282 174.244 174.900 -0.622 0.000 1.015 208 G CA 0.119 44.934 45.100 -0.475 0.000 0.716 208 G HN 0.323 nan 8.290 nan 0.000 0.508 209 F N -0.110 119.862 119.950 0.037 0.000 2.522 209 F HA 0.546 5.073 4.527 0.000 0.000 0.324 209 F C 1.137 176.997 175.800 0.100 0.000 1.077 209 F CA -0.933 57.121 58.000 0.091 0.000 0.944 209 F CB 1.397 40.451 39.000 0.091 0.000 1.175 209 F HN -0.040 nan 8.300 nan 0.000 0.468 210 D N 0.124 120.709 120.400 0.308 0.000 2.144 210 D HA -0.063 4.577 4.640 0.000 0.000 0.200 210 D C 0.050 176.453 176.300 0.171 0.000 0.978 210 D CA 1.451 55.546 54.000 0.159 0.000 0.833 210 D CB 0.075 40.915 40.800 0.067 0.000 0.961 210 D HN 0.488 nan 8.370 nan 0.000 0.470 211 K N -0.781 119.781 120.400 0.271 0.000 2.466 211 K HA 0.571 4.891 4.320 0.000 0.000 0.260 211 K C -3.096 173.673 176.600 0.281 0.000 1.011 211 K CA -2.205 54.219 56.287 0.228 0.000 0.871 211 K CB 1.161 33.751 32.500 0.150 0.000 1.404 211 K HN -0.337 nan 8.250 nan 0.000 0.450 212 P HA 0.021 nan 4.420 nan 0.000 0.267 212 P C -0.534 176.765 177.300 -0.003 0.000 1.200 212 P CA -0.109 63.039 63.100 0.080 0.000 0.772 212 P CB 0.287 32.034 31.700 0.078 0.000 0.855 213 I N -0.236 120.198 120.570 -0.226 0.000 2.707 213 I HA 0.535 4.705 4.170 0.000 0.000 0.309 213 I C -0.368 175.664 176.117 -0.142 0.000 1.001 213 I CA -1.466 59.580 61.300 -0.422 0.000 1.129 213 I CB 1.241 38.717 38.000 -0.872 0.000 1.308 213 I HN 0.052 nan 8.210 nan 0.000 0.466 214 L N 3.317 124.410 121.223 -0.216 0.000 2.417 214 L HA 0.327 4.667 4.340 0.000 0.000 0.268 214 L C -0.128 176.596 176.870 -0.243 0.000 1.158 214 L CA 0.314 55.073 54.840 -0.134 0.000 0.819 214 L CB 0.173 42.137 42.059 -0.158 0.000 1.112 214 L HN 0.514 nan 8.230 nan 0.000 0.458 215 H N 2.995 121.736 119.070 -0.548 0.000 2.928 215 H HA 0.158 4.714 4.556 0.000 0.000 0.338 215 H C 1.225 176.288 175.328 -0.443 0.000 1.047 215 H CA 0.723 56.379 56.048 -0.653 0.000 1.435 215 H CB 0.558 30.009 29.762 -0.518 0.000 1.428 215 H HN 0.802 nan 8.280 nan 0.000 0.590 216 G N 2.722 111.299 108.800 -0.373 0.000 2.440 216 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 216 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 216 G C 1.478 176.184 174.900 -0.322 0.000 1.154 216 G CA 0.425 45.175 45.100 -0.584 0.000 0.767 216 G HN 0.596 nan 8.290 nan 0.000 0.552 217 L N -0.066 121.007 121.223 -0.251 0.000 2.362 217 L HA -0.055 4.285 4.340 0.000 0.000 0.219 217 L C 2.870 179.768 176.870 0.046 0.000 1.134 217 L CA 0.284 55.164 54.840 0.067 0.000 0.807 217 L CB -0.331 41.832 42.059 0.173 0.000 0.927 217 L HN 0.425 nan 8.230 nan 0.000 0.447 218 C N -0.324 118.741 119.300 -0.392 0.000 2.500 218 C HA -0.121 4.339 4.460 0.000 0.000 0.279 218 C C 2.938 177.890 174.990 -0.062 0.000 1.288 218 C CA 1.409 60.014 59.018 -0.688 0.000 1.710 218 C CB -0.522 26.611 27.740 -1.012 0.000 2.052 218 C HN 0.507 nan 8.230 nan 0.000 0.488 219 T N 0.708 115.252 114.554 -0.017 0.000 2.759 219 T HA -0.174 4.176 4.350 0.000 0.000 0.269 219 T C 1.422 176.262 174.700 0.233 0.000 1.042 219 T CA 1.932 64.069 62.100 0.062 0.000 1.140 219 T CB -0.577 68.315 68.868 0.039 0.000 0.864 219 T HN 0.627 nan 8.240 nan 0.000 0.455 220 F N 2.168 122.208 119.950 0.150 0.000 2.095 220 F HA -0.017 4.510 4.527 0.000 0.000 0.298 220 F C 2.423 178.288 175.800 0.108 0.000 1.104 220 F CA 1.412 59.533 58.000 0.201 0.000 1.232 220 F CB -0.946 38.218 39.000 0.274 0.000 0.987 220 F HN 0.166 nan 8.300 nan 0.000 0.475 221 G N -0.453 108.425 108.800 0.129 0.000 2.440 221 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 221 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 221 G C 1.657 176.442 174.900 -0.192 0.000 1.154 221 G CA 0.974 46.027 45.100 -0.079 0.000 0.767 221 G HN 0.388 nan 8.290 nan 0.000 0.552 222 F N 1.664 121.484 119.950 -0.217 0.000 2.010 222 F HA -0.124 4.404 4.527 0.000 0.000 0.296 222 F C 3.235 178.902 175.800 -0.222 0.000 1.146 222 F CA 1.938 59.818 58.000 -0.201 0.000 1.181 222 F CB -0.648 38.265 39.000 -0.145 0.000 0.965 222 F HN 0.092 nan 8.300 nan 0.000 0.480 223 S N -0.117 115.589 115.700 0.010 0.000 2.374 223 S HA -0.269 4.201 4.470 0.000 0.000 0.227 223 S C 2.242 176.563 174.600 -0.464 0.000 1.037 223 S CA 1.168 59.242 58.200 -0.211 0.000 1.024 223 S CB -0.877 62.216 63.200 -0.177 0.000 0.861 223 S HN 0.419 nan 8.310 nan 0.000 0.456 224 A N 1.534 124.049 122.820 -0.509 0.000 1.902 224 A HA -0.134 4.186 4.320 0.000 0.000 0.217 224 A C 2.087 179.521 177.584 -0.250 0.000 1.181 224 A CA 1.649 53.416 52.037 -0.449 0.000 0.623 224 A CB -0.566 18.129 19.000 -0.509 0.000 0.818 224 A HN 0.441 nan 8.150 nan 0.000 0.443 225 R N -0.965 119.360 120.500 -0.291 0.000 2.091 225 R HA -0.145 4.195 4.340 0.000 0.000 0.238 225 R C 2.318 178.511 176.300 -0.178 0.000 1.136 225 R CA 1.309 57.234 56.100 -0.291 0.000 0.959 225 R CB -0.145 29.932 30.300 -0.372 0.000 0.856 225 R HN 0.324 nan 8.270 nan 0.000 0.437 226 R N -0.025 120.385 120.500 -0.150 0.000 2.066 226 R HA -0.054 4.286 4.340 0.000 0.000 0.232 226 R C 2.295 178.565 176.300 -0.049 0.000 1.131 226 R CA 1.055 57.102 56.100 -0.088 0.000 0.955 226 R CB -0.975 29.284 30.300 -0.068 0.000 0.851 226 R HN 0.157 nan 8.270 nan 0.000 0.432 227 V N 2.079 121.943 119.914 -0.084 0.000 2.332 227 V HA -0.249 3.871 4.120 0.000 0.000 0.248 227 V C 2.475 178.637 176.094 0.113 0.000 1.055 227 V CA 1.735 64.053 62.300 0.029 0.000 1.038 227 V CB -0.669 31.070 31.823 -0.141 0.000 0.651 227 V HN 0.181 nan 8.190 nan 0.000 0.450 228 L N 0.865 122.148 121.223 0.100 0.000 2.042 228 L HA -0.255 4.085 4.340 0.000 0.000 0.210 228 L C 2.576 179.505 176.870 0.099 0.000 1.076 228 L CA 2.664 57.602 54.840 0.164 0.000 0.749 228 L CB -0.717 41.413 42.059 0.118 0.000 0.893 228 L HN 0.634 nan 8.230 nan 0.000 0.432 229 Q N -1.710 118.113 119.800 0.040 0.000 2.331 229 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 229 Q C 2.098 178.068 176.000 -0.050 0.000 0.944 229 Q CA 1.064 56.879 55.803 0.020 0.000 0.892 229 Q CB -0.299 28.447 28.738 0.015 0.000 0.983 229 Q HN 0.581 nan 8.270 nan 0.000 0.482 230 Q N 0.183 119.928 119.800 -0.092 0.000 2.163 230 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 230 Q C 0.375 176.043 176.000 -0.555 0.000 0.954 230 Q CA 1.287 56.887 55.803 -0.337 0.000 0.851 230 Q CB 0.218 28.712 28.738 -0.407 0.000 0.928 230 Q HN 0.483 nan 8.270 nan 0.000 0.459 231 F N -1.427 118.517 119.950 -0.011 0.000 2.683 231 F HA 0.519 5.046 4.527 0.000 0.000 0.306 231 F C 0.620 176.420 175.800 -0.000 0.000 1.102 231 F CA 0.190 58.186 58.000 -0.006 0.000 1.244 231 F CB 1.149 40.144 39.000 -0.010 0.000 1.029 231 F HN 0.116 nan 8.300 nan 0.000 0.545 232 A N -0.914 121.983 122.820 0.128 0.000 2.596 232 A HA 0.226 4.546 4.320 0.000 0.000 0.276 232 A C 0.333 177.961 177.584 0.074 0.000 0.962 232 A CA -0.211 51.888 52.037 0.104 0.000 1.010 232 A CB -0.004 19.070 19.000 0.123 0.000 1.220 232 A HN 0.156 nan 8.150 nan 0.000 0.549 233 D N 1.068 121.492 120.400 0.040 0.000 2.701 233 D HA -0.218 4.422 4.640 0.000 0.000 0.235 233 D C 0.201 176.533 176.300 0.052 0.000 1.155 233 D CA 1.367 55.382 54.000 0.025 0.000 0.649 233 D CB -1.632 39.178 40.800 0.016 0.000 1.050 233 D HN 0.793 nan 8.370 nan 0.000 0.425 234 N N -0.300 118.456 118.700 0.094 0.000 2.681 234 N HA -0.237 4.503 4.740 0.000 0.000 0.250 234 N C -0.414 175.183 175.510 0.146 0.000 1.133 234 N CA 0.795 53.947 53.050 0.169 0.000 0.732 234 N CB -0.292 38.280 38.487 0.142 0.000 1.107 234 N HN 0.299 nan 8.380 nan 0.000 0.559 235 D N 0.865 121.333 120.400 0.112 0.000 2.483 235 D HA 0.173 4.813 4.640 0.000 0.000 0.220 235 D C 1.291 177.665 176.300 0.123 0.000 1.173 235 D CA -0.217 53.837 54.000 0.091 0.000 0.964 235 D CB 0.554 41.396 40.800 0.069 0.000 1.046 235 D HN -0.018 nan 8.370 nan 0.000 0.517 236 V N 3.023 123.013 119.914 0.127 0.000 2.363 236 V HA -0.362 3.758 4.120 0.000 0.000 0.254 236 V C 2.568 178.734 176.094 0.120 0.000 1.074 236 V CA 2.361 64.729 62.300 0.112 0.000 1.069 236 V CB -0.916 30.956 31.823 0.081 0.000 0.659 236 V HN 0.660 nan 8.190 nan 0.000 0.455 237 S N 0.530 116.287 115.700 0.095 0.000 2.442 237 S HA -0.199 4.271 4.470 0.000 0.000 0.236 237 S C 1.863 176.523 174.600 0.100 0.000 1.007 237 S CA 1.313 59.566 58.200 0.089 0.000 0.965 237 S CB -0.490 62.749 63.200 0.065 0.000 0.773 237 S HN 0.691 nan 8.310 nan 0.000 0.504 238 R N -0.590 119.978 120.500 0.112 0.000 2.297 238 R HA 0.276 4.616 4.340 0.000 0.000 0.197 238 R C -0.387 175.970 176.300 0.095 0.000 0.943 238 R CA -0.062 56.090 56.100 0.088 0.000 1.038 238 R CB -0.149 30.194 30.300 0.072 0.000 0.957 238 R HN 0.426 nan 8.270 nan 0.000 0.484 239 F N 2.266 122.214 119.950 -0.004 0.000 2.464 239 F HA 0.125 4.652 4.527 0.000 0.000 0.353 239 F C 1.004 176.782 175.800 -0.038 0.000 1.191 239 F CA -0.119 57.865 58.000 -0.026 0.000 1.147 239 F CB 0.458 39.434 39.000 -0.041 0.000 1.294 239 F HN -0.235 nan 8.300 nan 0.000 0.583 240 K N 3.575 123.945 120.400 -0.050 0.000 2.099 240 K HA 0.405 4.725 4.320 0.000 0.000 0.203 240 K C 0.212 176.785 176.600 -0.046 0.000 1.047 240 K CA 0.757 57.029 56.287 -0.026 0.000 0.963 240 K CB 0.175 32.635 32.500 -0.066 0.000 0.759 240 K HN 0.524 nan 8.250 nan 0.000 0.451 241 A N 0.560 123.280 122.820 -0.166 0.000 2.612 241 A HA 0.533 4.853 4.320 0.000 0.000 0.293 241 A C -1.446 175.961 177.584 -0.295 0.000 1.075 241 A CA -0.764 51.147 52.037 -0.210 0.000 0.680 241 A CB 1.596 20.476 19.000 -0.200 0.000 1.279 241 A HN -0.009 nan 8.150 nan 0.000 0.411 242 V N -1.129 118.580 119.914 -0.342 0.000 2.925 242 V HA 0.988 5.108 4.120 0.000 0.000 0.311 242 V C -1.084 174.752 176.094 -0.431 0.000 1.104 242 V CA -0.844 61.267 62.300 -0.316 0.000 0.954 242 V CB 1.809 33.623 31.823 -0.015 0.000 1.022 242 V HN 1.305 nan 8.190 nan 0.000 0.427 243 K N 2.980 123.037 120.400 -0.572 0.000 2.468 243 K HA 0.957 5.277 4.320 0.000 0.000 0.252 243 K C -0.940 175.476 176.600 -0.306 0.000 0.932 243 K CA 0.340 56.387 56.287 -0.400 0.000 0.794 243 K CB 1.925 34.090 32.500 -0.558 0.000 1.241 243 K HN 1.805 nan 8.250 nan 0.000 0.428 244 A N 3.256 125.949 122.820 -0.211 0.000 2.572 244 A HA 0.764 5.084 4.320 0.000 0.000 0.295 244 A C -1.600 175.686 177.584 -0.498 0.000 1.072 244 A CA -0.840 51.003 52.037 -0.322 0.000 0.691 244 A CB 1.518 20.468 19.000 -0.082 0.000 1.291 244 A HN 0.708 nan 8.150 nan 0.000 0.404 245 R N 1.190 121.409 120.500 -0.470 0.000 2.494 245 R HA 0.649 4.989 4.340 0.000 0.000 0.305 245 R C -1.749 174.302 176.300 -0.415 0.000 0.959 245 R CA -0.493 55.367 56.100 -0.401 0.000 0.864 245 R CB 0.685 30.875 30.300 -0.184 0.000 1.159 245 R HN 0.531 nan 8.270 nan 0.000 0.446 246 F N 2.908 122.818 119.950 -0.066 0.000 2.396 246 F HA 0.475 5.002 4.527 0.000 0.000 0.343 246 F C 0.902 176.678 175.800 -0.041 0.000 1.104 246 F CA 0.041 58.002 58.000 -0.065 0.000 1.161 246 F CB 1.606 40.539 39.000 -0.112 0.000 1.146 246 F HN 0.706 nan 8.300 nan 0.000 0.522 247 A N 3.475 126.390 122.820 0.159 0.000 3.324 247 A HA 0.478 4.798 4.320 0.000 0.000 0.196 247 A C 0.167 177.795 177.584 0.073 0.000 1.506 247 A CA -0.607 51.480 52.037 0.082 0.000 1.687 247 A CB 0.244 19.273 19.000 0.049 0.000 1.570 247 A HN 0.561 nan 8.150 nan 0.000 0.533 248 K N 0.770 121.204 120.400 0.057 0.000 2.336 248 K HA 0.312 4.632 4.320 0.000 0.000 0.262 248 K C -2.404 174.200 176.600 0.008 0.000 0.992 248 K CA -1.159 55.160 56.287 0.053 0.000 0.927 248 K CB -0.222 32.315 32.500 0.062 0.000 0.956 248 K HN 0.269 nan 8.250 nan 0.000 0.495 249 P HA 0.105 nan 4.420 nan 0.000 0.272 249 P C -0.920 176.215 177.300 -0.275 0.000 1.240 249 P CA -0.405 62.542 63.100 -0.255 0.000 0.791 249 P CB 0.622 32.063 31.700 -0.431 0.000 0.978 250 V N 1.308 120.968 119.914 -0.423 0.000 2.709 250 V HA 0.354 4.474 4.120 0.000 0.000 0.308 250 V C -1.024 174.799 176.094 -0.452 0.000 1.062 250 V CA -0.481 61.650 62.300 -0.282 0.000 0.901 250 V CB 1.461 33.170 31.823 -0.190 0.000 1.003 250 V HN 0.367 nan 8.190 nan 0.000 0.425 251 Y N 3.902 124.152 120.300 -0.083 0.000 2.341 251 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 251 Y C -2.219 173.643 175.900 -0.062 0.000 1.014 251 Y CA -2.967 55.093 58.100 -0.067 0.000 1.111 251 Y CB 1.377 39.812 38.460 -0.040 0.000 1.194 251 Y HN 0.437 nan 8.280 nan 0.000 0.462 252 P HA 0.006 nan 4.420 nan 0.000 0.257 252 P C 0.774 178.101 177.300 0.045 0.000 1.162 252 P CA 2.083 65.204 63.100 0.034 0.000 0.762 252 P CB 0.340 32.072 31.700 0.054 0.000 0.753 253 G N 1.951 110.755 108.800 0.007 0.000 2.307 253 G HA2 -0.189 3.771 3.960 0.000 0.000 0.210 253 G HA3 -0.189 3.771 3.960 0.000 0.000 0.210 253 G C 0.239 175.135 174.900 -0.006 0.000 1.005 253 G CA -0.459 44.646 45.100 0.008 0.000 0.634 253 G HN 0.534 nan 8.290 nan 0.000 0.496 254 Q N 0.602 120.402 119.800 -0.000 0.000 2.535 254 Q HA 0.495 4.835 4.340 0.000 0.000 0.228 254 Q C -0.357 175.609 176.000 -0.058 0.000 1.062 254 Q CA 0.759 56.557 55.803 -0.008 0.000 0.967 254 Q CB 0.416 29.172 28.738 0.030 0.000 1.273 254 Q HN 0.220 nan 8.270 nan 0.000 0.554 255 T N 1.560 116.085 114.554 -0.049 0.000 2.770 255 T HA 0.418 4.768 4.350 0.000 0.000 0.283 255 T C -0.114 174.540 174.700 -0.077 0.000 0.988 255 T CA -0.544 61.516 62.100 -0.067 0.000 0.957 255 T CB 0.347 69.195 68.868 -0.034 0.000 0.930 255 T HN 0.267 nan 8.240 nan 0.000 0.443 256 L N 3.067 124.212 121.223 -0.130 0.000 2.436 256 L HA 0.457 4.797 4.340 0.000 0.000 0.265 256 L C 0.550 177.394 176.870 -0.044 0.000 1.168 256 L CA -0.440 54.333 54.840 -0.111 0.000 0.815 256 L CB 0.636 42.569 42.059 -0.211 0.000 1.109 256 L HN 0.526 nan 8.230 nan 0.000 0.462 257 Q N 0.999 120.795 119.800 -0.007 0.000 2.414 257 Q HA 0.277 4.617 4.340 0.000 0.000 0.256 257 Q C -1.427 174.602 176.000 0.050 0.000 0.974 257 Q CA -0.339 55.473 55.803 0.015 0.000 0.723 257 Q CB 1.759 30.507 28.738 0.018 0.000 1.281 257 Q HN 0.585 nan 8.270 nan 0.000 0.470 258 T N 3.328 117.912 114.554 0.050 0.000 2.738 258 T HA 0.245 4.595 4.350 0.000 0.000 0.298 258 T C -0.561 174.185 174.700 0.075 0.000 0.962 258 T CA -0.399 61.760 62.100 0.098 0.000 0.972 258 T CB 0.493 69.393 68.868 0.054 0.000 0.928 258 T HN 0.423 nan 8.240 nan 0.000 0.474 259 E N 3.900 124.166 120.200 0.111 0.000 2.227 259 E HA 0.507 4.858 4.350 0.000 0.000 0.282 259 E C -0.437 176.135 176.600 -0.046 0.000 1.015 259 E CA -0.419 55.936 56.400 -0.076 0.000 0.823 259 E CB 1.259 30.889 29.700 -0.116 0.000 1.081 259 E HN 0.519 nan 8.360 nan 0.000 0.396 260 M N 2.285 121.730 119.600 -0.259 0.000 2.530 260 M HA 0.479 4.959 4.480 0.000 0.000 0.307 260 M C -1.200 174.950 176.300 -0.250 0.000 1.161 260 M CA -0.662 54.631 55.300 -0.012 0.000 0.903 260 M CB 2.351 35.060 32.600 0.182 0.000 1.711 260 M HN 0.367 nan 8.290 nan 0.000 0.451 261 W N 1.972 123.282 121.300 0.016 0.000 2.619 261 W HA 0.430 5.090 4.660 0.000 0.000 0.327 261 W C -0.661 175.774 176.519 -0.140 0.000 1.027 261 W CA -0.758 56.570 57.345 -0.028 0.000 1.233 261 W CB 1.842 31.293 29.460 -0.015 0.000 1.370 261 W HN 0.532 nan 8.180 nan 0.000 0.453 262 K N 3.101 123.483 120.400 -0.030 0.000 2.253 262 K HA 0.169 4.489 4.320 0.000 0.000 0.277 262 K C -0.250 176.369 176.600 0.032 0.000 1.053 262 K CA 0.063 56.260 56.287 -0.151 0.000 0.892 262 K CB 0.898 33.262 32.500 -0.227 0.000 1.102 262 K HN 0.318 nan 8.250 nan 0.000 0.469 263 E N 3.740 123.979 120.200 0.066 0.000 2.795 263 E HA 0.196 4.546 4.350 0.000 0.000 0.226 263 E C 0.430 177.047 176.600 0.028 0.000 1.088 263 E CA -0.111 56.333 56.400 0.073 0.000 0.812 263 E CB 1.164 30.950 29.700 0.143 0.000 1.328 263 E HN 1.034 nan 8.360 nan 0.000 0.410 264 G N 4.133 112.940 108.800 0.012 0.000 2.543 264 G HA2 -0.399 3.561 3.960 0.000 0.000 0.286 264 G HA3 -0.399 3.561 3.960 0.000 0.000 0.286 264 G C 0.653 175.543 174.900 -0.016 0.000 1.153 264 G CA 0.395 45.495 45.100 0.000 0.000 0.968 264 G HN 0.502 nan 8.290 nan 0.000 0.544 265 N N 0.709 119.390 118.700 -0.032 0.000 2.270 265 N HA 0.237 4.977 4.740 0.000 0.000 0.198 265 N C 0.759 176.218 175.510 -0.085 0.000 1.117 265 N CA 0.227 53.249 53.050 -0.047 0.000 0.845 265 N CB 0.439 38.903 38.487 -0.039 0.000 0.980 265 N HN 0.527 nan 8.380 nan 0.000 0.486 266 R N 1.612 122.050 120.500 -0.103 0.000 2.343 266 R HA 0.296 4.636 4.340 0.000 0.000 0.320 266 R C -1.182 175.025 176.300 -0.156 0.000 0.956 266 R CA -0.481 55.517 56.100 -0.170 0.000 0.836 266 R CB 0.505 30.629 30.300 -0.293 0.000 1.151 266 R HN -0.068 nan 8.270 nan 0.000 0.450 267 I N 5.839 126.319 120.570 -0.151 0.000 2.306 267 I HA 0.219 4.389 4.170 0.000 0.000 0.288 267 I C 0.361 176.515 176.117 0.061 0.000 1.036 267 I CA -0.514 60.703 61.300 -0.138 0.000 1.221 267 I CB 0.632 38.472 38.000 -0.267 0.000 1.385 267 I HN 0.619 nan 8.210 nan 0.000 0.472 268 H N 6.985 126.150 119.070 0.158 0.000 2.629 268 H HA 0.411 4.967 4.556 0.000 0.000 0.357 268 H C -0.528 175.103 175.328 0.505 0.000 1.121 268 H CA 0.194 56.393 56.048 0.252 0.000 1.406 268 H CB 1.421 31.230 29.762 0.079 0.000 1.456 268 H HN 0.517 nan 8.280 nan 0.000 0.579 269 F N -0.320 119.836 119.950 0.343 0.000 2.668 269 F HA 0.451 4.978 4.527 0.000 0.000 0.309 269 F C -1.435 174.545 175.800 0.301 0.000 1.117 269 F CA -1.013 57.210 58.000 0.372 0.000 0.951 269 F CB 1.904 41.013 39.000 0.181 0.000 1.323 269 F HN 0.397 nan 8.300 nan 0.000 0.451 270 Q N 1.023 121.100 119.800 0.462 0.000 2.389 270 Q HA 0.686 5.026 4.340 0.000 0.000 0.277 270 Q C -1.817 174.371 176.000 0.313 0.000 1.082 270 Q CA -0.817 55.129 55.803 0.239 0.000 0.810 270 Q CB 2.896 31.824 28.738 0.316 0.000 1.374 270 Q HN 0.919 nan 8.270 nan 0.000 0.422 271 T N 2.702 117.385 114.554 0.216 0.000 2.848 271 T HA 0.554 4.904 4.350 0.000 0.000 0.285 271 T C -0.943 173.826 174.700 0.115 0.000 0.995 271 T CA -0.715 61.500 62.100 0.192 0.000 0.970 271 T CB 1.473 70.472 68.868 0.217 0.000 0.976 271 T HN 0.429 nan 8.240 nan 0.000 0.441 272 K N 0.993 121.444 120.400 0.085 0.000 2.331 272 K HA 0.797 5.117 4.320 0.000 0.000 0.238 272 K C -1.153 175.464 176.600 0.030 0.000 1.058 272 K CA -1.042 55.279 56.287 0.058 0.000 0.871 272 K CB 1.974 34.509 32.500 0.059 0.000 1.292 272 K HN 0.221 nan 8.250 nan 0.000 0.470 273 V N 2.656 122.586 119.914 0.026 0.000 2.284 273 V HA 0.079 4.200 4.120 0.000 0.000 0.274 273 V C -0.377 175.726 176.094 0.016 0.000 1.023 273 V CA -0.656 61.652 62.300 0.013 0.000 0.808 273 V CB 1.073 32.912 31.823 0.027 0.000 1.035 273 V HN 0.575 nan 8.190 nan 0.000 0.445 274 Q N 4.034 123.838 119.800 0.006 0.000 2.320 274 Q HA 0.049 4.389 4.340 0.000 0.000 0.262 274 Q C 0.228 176.232 176.000 0.005 0.000 1.225 274 Q CA 1.133 56.940 55.803 0.006 0.000 0.916 274 Q CB 0.294 29.032 28.738 -0.000 0.000 1.417 274 Q HN 0.943 nan 8.270 nan 0.000 0.462 275 E N 0.922 121.128 120.200 0.010 0.000 1.187 275 E HA -0.111 4.239 4.350 0.000 0.000 0.210 275 E C 0.419 177.027 176.600 0.012 0.000 1.048 275 E CA 0.908 57.313 56.400 0.008 0.000 0.985 275 E CB -0.421 29.284 29.700 0.007 0.000 4.809 275 E HN 0.695 nan 8.360 nan 0.000 0.633 276 T N -2.982 111.585 114.554 0.021 0.000 2.969 276 T HA 0.385 4.735 4.350 0.000 0.000 0.258 276 T C 1.580 176.298 174.700 0.029 0.000 0.962 276 T CA 0.983 63.099 62.100 0.026 0.000 0.903 276 T CB 1.172 70.064 68.868 0.040 0.000 1.177 276 T HN 0.570 nan 8.240 nan 0.000 0.511 277 G N 1.956 110.774 108.800 0.029 0.000 2.189 277 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 277 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 277 G C -0.259 174.664 174.900 0.039 0.000 0.975 277 G CA 0.235 45.355 45.100 0.032 0.000 0.644 277 G HN 0.622 nan 8.290 nan 0.000 0.537 278 D N 0.124 120.550 120.400 0.043 0.000 2.423 278 D HA 0.279 4.919 4.640 0.000 0.000 0.238 278 D C 1.097 177.427 176.300 0.049 0.000 1.142 278 D CA 0.222 54.250 54.000 0.048 0.000 0.884 278 D CB 0.746 41.581 40.800 0.059 0.000 1.199 278 D HN 0.303 nan 8.370 nan 0.000 0.438 279 I N 2.081 122.680 120.570 0.048 0.000 2.312 279 I HA -0.032 4.138 4.170 0.000 0.000 0.291 279 I C 1.570 177.719 176.117 0.052 0.000 1.031 279 I CA -0.422 60.909 61.300 0.052 0.000 1.293 279 I CB 1.348 39.375 38.000 0.045 0.000 1.403 279 I HN 0.225 nan 8.210 nan 0.000 0.484 280 V N 5.300 125.250 119.914 0.061 0.000 3.431 280 V HA 0.358 4.478 4.120 0.000 0.000 0.253 280 V C 0.645 176.804 176.094 0.109 0.000 1.184 280 V CA 0.520 62.862 62.300 0.071 0.000 1.104 280 V CB 0.070 31.923 31.823 0.050 0.000 0.799 280 V HN 0.519 nan 8.190 nan 0.000 0.462 281 I N 1.868 122.490 120.570 0.087 0.000 2.512 281 I HA 0.574 4.744 4.170 0.000 0.000 0.287 281 I C -0.501 175.586 176.117 -0.049 0.000 1.069 281 I CA -0.162 61.162 61.300 0.041 0.000 1.056 281 I CB 2.279 40.354 38.000 0.125 0.000 1.229 281 I HN 0.347 nan 8.210 nan 0.000 0.429 282 S N 3.985 119.611 115.700 -0.123 0.000 2.671 282 S HA 0.495 4.966 4.470 0.000 0.000 0.299 282 S C 0.095 174.567 174.600 -0.213 0.000 1.116 282 S CA -0.740 57.377 58.200 -0.138 0.000 0.912 282 S CB 1.850 65.003 63.200 -0.077 0.000 1.130 282 S HN 0.704 nan 8.310 nan 0.000 0.501 283 N N 0.073 118.665 118.700 -0.180 0.000 2.708 283 N HA -0.187 4.553 4.740 0.000 0.000 0.251 283 N C 0.082 175.472 175.510 -0.200 0.000 1.017 283 N CA 1.057 54.016 53.050 -0.151 0.000 0.742 283 N CB -1.571 36.859 38.487 -0.095 0.000 0.943 283 N HN 0.985 nan 8.380 nan 0.000 0.539 284 A N 0.052 122.614 122.820 -0.429 0.000 2.256 284 A HA 0.803 5.123 4.320 0.000 0.000 0.318 284 A C -0.115 177.212 177.584 -0.428 0.000 1.103 284 A CA -0.378 51.252 52.037 -0.678 0.000 0.860 284 A CB 1.007 19.095 19.000 -1.519 0.000 1.182 284 A HN 0.448 nan 8.150 nan 0.000 0.501 285 Y N -2.741 117.416 120.300 -0.237 0.000 2.741 285 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 285 Y C -1.415 174.531 175.900 0.076 0.000 1.226 285 Y CA -1.284 56.791 58.100 -0.041 0.000 1.072 285 Y CB 0.914 39.187 38.460 -0.311 0.000 1.331 285 Y HN 1.256 nan 8.280 nan 0.000 0.453 286 V N 1.851 121.880 119.914 0.191 0.000 2.711 286 V HA 0.532 4.652 4.120 0.000 0.000 0.304 286 V C -1.846 174.190 176.094 -0.097 0.000 1.097 286 V CA -0.445 61.788 62.300 -0.112 0.000 0.906 286 V CB 1.797 33.397 31.823 -0.371 0.000 1.015 286 V HN 0.881 nan 8.190 nan 0.000 0.427 287 D N 6.295 126.628 120.400 -0.112 0.000 2.225 287 D HA 0.545 5.185 4.640 0.000 0.000 0.248 287 D C -0.247 175.925 176.300 -0.212 0.000 1.096 287 D CA 0.192 54.126 54.000 -0.110 0.000 0.863 287 D CB 2.012 42.797 40.800 -0.026 0.000 1.156 287 D HN 0.570 nan 8.370 nan 0.000 0.450 288 L N 1.134 122.266 121.223 -0.151 0.000 2.334 288 L HA 0.693 5.033 4.340 0.000 0.000 0.270 288 L C 0.641 177.478 176.870 -0.055 0.000 1.018 288 L CA -0.951 53.819 54.840 -0.116 0.000 0.811 288 L CB 1.573 43.588 42.059 -0.073 0.000 1.271 288 L HN 0.328 nan 8.230 nan 0.000 0.443 289 A N 0.000 122.806 122.820 -0.024 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 289 A CB 0.000 19.006 19.000 0.010 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486