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 1hb7_1_B DATA FIRST_RESID 13 DATA SEQUENCE AALRNQQAMA ANLQARQIVL QQSYPVIQQV ETQTFDPANR SVFDVTPANV DATA SEQUENCE GIVKGFLVKV TAAITNNHAT EAVALTDFGP ANLVQRVIYY DPDNQRHTET DATA SEQUENCE SGWHLHFVNT AKQGAPFLSS MVTDSPIKYG DVMNVIDAPA TIAAGATGEL DATA SEQUENCE TMYYWVPLAY SETDLTGAVL ANVPQSKQRL KLEFANNNTA FAAVGANPLE DATA SEQUENCE AIYQGAGAAD CEFEEISYTV YQSYLDQLPV GQNGYILPLI DLSTLYNLEN DATA SEQUENCE SAQAGLTPNV DFVVQYANLY RYLSTIAVFD NGGSFNAGTD INYLSQRTAN DATA SEQUENCE FSDTRKLDPK TWAAQTRRRI ATDFPKGVYY CDNRDKPIYT LQYGNVGFVV DATA SEQUENCE NPKTVNQNAR LLMGYEYFTS RTE 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.588 177.584 0.007 0.000 1.274 13 A CA 0.000 52.041 52.037 0.006 0.000 0.836 13 A CB 0.000 19.004 19.000 0.006 0.000 0.831 14 A N -0.335 122.489 122.820 0.008 0.000 4.029 14 A HA -0.068 4.252 4.320 -0.000 0.000 0.268 14 A C 2.199 179.786 177.584 0.005 0.000 0.943 14 A CA 3.040 55.082 52.037 0.008 0.000 1.137 14 A CB -2.310 16.696 19.000 0.009 0.000 1.074 14 A HN 2.547 nan 8.150 nan 0.000 0.854 15 L N -2.137 119.089 121.223 0.004 0.000 2.341 15 L HA 0.552 4.892 4.340 -0.000 0.000 0.214 15 L C 2.810 179.681 176.870 0.002 0.000 1.115 15 L CA 2.436 57.278 54.840 0.002 0.000 0.820 15 L CB -2.437 39.624 42.059 0.003 0.000 0.944 15 L HN 1.495 nan 8.230 nan 0.000 0.452 16 R N 0.439 120.940 120.500 0.003 0.000 2.092 16 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 16 R C 2.033 178.333 176.300 0.000 0.000 1.119 16 R CA 1.615 57.717 56.100 0.002 0.000 0.970 16 R CB -1.591 28.711 30.300 0.004 0.000 0.864 16 R HN 0.853 nan 8.270 nan 0.000 0.440 17 N N 0.093 118.793 118.700 0.000 0.000 2.300 17 N HA -0.151 4.589 4.740 -0.000 0.000 0.179 17 N C 1.926 177.432 175.510 -0.007 0.000 1.016 17 N CA 1.414 54.462 53.050 -0.004 0.000 0.876 17 N CB -0.118 38.368 38.487 -0.002 0.000 0.979 17 N HN 0.698 nan 8.380 nan 0.000 0.432 18 Q N 1.065 120.862 119.800 -0.005 0.000 2.167 18 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 18 Q C 1.751 177.747 176.000 -0.007 0.000 0.970 18 Q CA 1.183 56.982 55.803 -0.007 0.000 0.855 18 Q CB 0.204 28.940 28.738 -0.004 0.000 0.911 18 Q HN 0.428 nan 8.270 nan 0.000 0.438 19 Q N -0.620 119.177 119.800 -0.005 0.000 2.096 19 Q HA -0.051 4.289 4.340 -0.000 0.000 0.197 19 Q C 2.146 178.143 176.000 -0.006 0.000 0.964 19 Q CA 0.983 56.783 55.803 -0.004 0.000 0.838 19 Q CB -0.115 28.622 28.738 -0.001 0.000 0.906 19 Q HN 0.436 nan 8.270 nan 0.000 0.444 20 A N 1.244 124.060 122.820 -0.007 0.000 1.940 20 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 20 A C 2.119 179.693 177.584 -0.016 0.000 1.176 20 A CA 1.343 53.374 52.037 -0.009 0.000 0.631 20 A CB -0.441 18.554 19.000 -0.009 0.000 0.814 20 A HN 0.248 nan 8.150 nan 0.000 0.446 21 M N -0.703 118.886 119.600 -0.019 0.000 2.086 21 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 21 M C 2.578 178.864 176.300 -0.023 0.000 1.067 21 M CA 1.724 57.008 55.300 -0.027 0.000 1.116 21 M CB -1.198 31.386 32.600 -0.027 0.000 1.348 21 M HN 0.504 nan 8.290 nan 0.000 0.407 22 A N 0.100 122.910 122.820 -0.016 0.000 1.930 22 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 22 A C 2.389 179.967 177.584 -0.010 0.000 1.175 22 A CA 1.874 53.903 52.037 -0.012 0.000 0.627 22 A CB -0.789 18.206 19.000 -0.008 0.000 0.815 22 A HN 0.491 nan 8.150 nan 0.000 0.443 23 A N 0.300 123.115 122.820 -0.008 0.000 1.898 23 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 23 A C 2.085 179.664 177.584 -0.007 0.000 1.181 23 A CA 1.665 53.699 52.037 -0.005 0.000 0.620 23 A CB -0.699 18.300 19.000 -0.002 0.000 0.819 23 A HN 0.672 nan 8.150 nan 0.000 0.442 24 N N -0.056 118.636 118.700 -0.014 0.000 2.084 24 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 24 N C 1.802 177.299 175.510 -0.022 0.000 1.030 24 N CA 1.815 54.852 53.050 -0.021 0.000 0.849 24 N CB -0.240 38.227 38.487 -0.033 0.000 1.012 24 N HN 0.336 nan 8.380 nan 0.000 0.423 25 L N 1.963 123.172 121.223 -0.024 0.000 2.046 25 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 25 L C 2.627 179.489 176.870 -0.014 0.000 1.077 25 L CA 1.621 56.448 54.840 -0.022 0.000 0.747 25 L CB -0.994 41.052 42.059 -0.022 0.000 0.896 25 L HN 0.279 nan 8.230 nan 0.000 0.432 26 Q N -0.790 119.004 119.800 -0.010 0.000 2.050 26 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 26 Q C 2.125 178.123 176.000 -0.003 0.000 0.980 26 Q CA 1.963 57.763 55.803 -0.005 0.000 0.840 26 Q CB -0.211 28.526 28.738 -0.002 0.000 0.898 26 Q HN 0.644 nan 8.270 nan 0.000 0.424 27 A N 1.200 124.019 122.820 -0.002 0.000 1.933 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 27 A C 2.113 179.694 177.584 -0.004 0.000 1.175 27 A CA 1.436 53.474 52.037 0.001 0.000 0.628 27 A CB -0.676 18.326 19.000 0.005 0.000 0.814 27 A HN 0.430 nan 8.150 nan 0.000 0.444 28 R N -0.191 120.303 120.500 -0.010 0.000 2.083 28 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 28 R C 2.285 178.579 176.300 -0.009 0.000 1.137 28 R CA 2.044 58.137 56.100 -0.012 0.000 0.951 28 R CB -0.378 29.911 30.300 -0.017 0.000 0.851 28 R HN 0.714 nan 8.270 nan 0.000 0.434 29 Q N 0.129 119.924 119.800 -0.008 0.000 2.084 29 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 29 Q C 2.275 178.272 176.000 -0.005 0.000 0.978 29 Q CA 1.805 57.604 55.803 -0.006 0.000 0.844 29 Q CB -0.148 28.587 28.738 -0.005 0.000 0.898 29 Q HN 0.448 nan 8.270 nan 0.000 0.426 30 I N 0.070 120.638 120.570 -0.002 0.000 2.179 30 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 30 I C 2.259 178.375 176.117 -0.002 0.000 1.088 30 I CA 0.839 62.140 61.300 0.001 0.000 1.357 30 I CB -0.332 37.673 38.000 0.008 0.000 1.051 30 I HN 0.046 nan 8.210 nan 0.000 0.409 31 V N 1.206 121.116 119.914 -0.007 0.000 2.287 31 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 31 V C 2.409 178.494 176.094 -0.015 0.000 1.053 31 V CA 1.831 64.121 62.300 -0.016 0.000 1.027 31 V CB -0.459 31.350 31.823 -0.024 0.000 0.646 31 V HN 0.367 nan 8.190 nan 0.000 0.447 32 L N -0.734 120.482 121.223 -0.013 0.000 2.083 32 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 32 L C 2.732 179.593 176.870 -0.014 0.000 1.083 32 L CA 1.300 56.132 54.840 -0.014 0.000 0.752 32 L CB -0.582 41.470 42.059 -0.012 0.000 0.899 32 L HN 0.334 nan 8.230 nan 0.000 0.433 33 Q N -0.445 119.349 119.800 -0.010 0.000 2.123 33 Q HA -0.136 4.204 4.340 -0.000 0.000 0.199 33 Q C 2.249 178.245 176.000 -0.007 0.000 0.966 33 Q CA 1.172 56.970 55.803 -0.008 0.000 0.845 33 Q CB -0.027 28.708 28.738 -0.005 0.000 0.907 33 Q HN 0.520 nan 8.270 nan 0.000 0.439 34 Q N 0.318 120.115 119.800 -0.004 0.000 2.204 34 Q HA 0.039 4.379 4.340 -0.000 0.000 0.198 34 Q C 1.186 177.184 176.000 -0.002 0.000 0.946 34 Q CA 0.341 56.145 55.803 0.001 0.000 0.859 34 Q CB 0.038 28.781 28.738 0.009 0.000 0.946 34 Q HN 0.294 nan 8.270 nan 0.000 0.474 35 S N -1.021 114.672 115.700 -0.011 0.000 2.608 35 S HA 0.403 4.873 4.470 -0.000 0.000 0.261 35 S C -0.018 174.570 174.600 -0.020 0.000 1.314 35 S CA -0.383 57.809 58.200 -0.014 0.000 0.992 35 S CB 0.082 63.269 63.200 -0.022 0.000 0.935 35 S HN 0.311 nan 8.310 nan 0.000 0.564 36 Y N -0.232 120.053 120.300 -0.025 0.000 2.328 36 Y HA 0.730 5.280 4.550 -0.000 0.000 0.336 36 Y C -2.855 172.994 175.900 -0.086 0.000 0.960 36 Y CA -3.247 54.827 58.100 -0.044 0.000 1.134 36 Y CB 0.983 39.424 38.460 -0.033 0.000 1.166 36 Y HN 0.831 nan 8.280 nan 0.000 0.464 37 P HA 0.450 nan 4.420 nan 0.000 0.276 37 P C -0.843 176.325 177.300 -0.220 0.000 1.230 37 P CA 0.247 63.258 63.100 -0.148 0.000 0.776 37 P CB 2.166 33.804 31.700 -0.102 0.000 0.888 38 V N 5.023 124.699 119.914 -0.396 0.000 2.760 38 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 38 V C 0.072 175.924 176.094 -0.403 0.000 1.077 38 V CA -0.759 61.260 62.300 -0.469 0.000 0.910 38 V CB 2.431 33.767 31.823 -0.812 0.000 1.008 38 V HN 0.523 nan 8.190 nan 0.000 0.424 39 I N 3.550 124.029 120.570 -0.151 0.000 2.418 39 I HA 0.628 4.798 4.170 -0.000 0.000 0.287 39 I C -0.697 175.511 176.117 0.151 0.000 1.008 39 I CA -0.023 61.293 61.300 0.027 0.000 1.104 39 I CB 1.455 39.476 38.000 0.035 0.000 1.264 39 I HN 0.836 nan 8.210 nan 0.000 0.438 40 Q N 6.451 126.432 119.800 0.302 0.000 2.359 40 Q HA 0.311 4.651 4.340 -0.000 0.000 0.274 40 Q C -1.377 174.841 176.000 0.363 0.000 1.074 40 Q CA -0.773 55.237 55.803 0.345 0.000 0.810 40 Q CB 2.211 31.152 28.738 0.340 0.000 1.342 40 Q HN 0.734 nan 8.270 nan 0.000 0.427 41 Q N 1.900 121.848 119.800 0.246 0.000 2.337 41 Q HA 0.162 4.502 4.340 -0.000 0.000 0.270 41 Q C 0.138 176.139 176.000 0.002 0.000 1.002 41 Q CA 0.157 55.889 55.803 -0.119 0.000 0.888 41 Q CB 0.964 29.549 28.738 -0.255 0.000 1.222 41 Q HN 0.641 nan 8.270 nan 0.000 0.400 42 V N 0.069 119.980 119.914 -0.004 0.000 3.572 42 V HA 0.414 4.534 4.120 -0.000 0.000 0.260 42 V C 0.112 176.223 176.094 0.028 0.000 1.324 42 V CA 0.485 62.819 62.300 0.057 0.000 1.068 42 V CB 0.329 32.231 31.823 0.133 0.000 0.837 42 V HN 0.841 nan 8.190 nan 0.000 0.450 43 E N -0.574 119.623 120.200 -0.005 0.000 2.400 43 E HA 0.538 4.888 4.350 -0.000 0.000 0.285 43 E C -1.642 174.910 176.600 -0.081 0.000 1.005 43 E CA -0.310 56.089 56.400 -0.002 0.000 0.816 43 E CB 2.252 32.011 29.700 0.098 0.000 1.220 43 E HN 0.230 nan 8.360 nan 0.000 0.426 44 T N 2.998 117.437 114.554 -0.192 0.000 2.952 44 T HA 0.469 4.819 4.350 -0.000 0.000 0.305 44 T C -1.251 173.159 174.700 -0.484 0.000 1.064 44 T CA -0.690 61.194 62.100 -0.360 0.000 1.008 44 T CB 1.703 70.435 68.868 -0.226 0.000 1.078 44 T HN 0.385 nan 8.240 nan 0.000 0.459 45 Q N 0.924 120.230 119.800 -0.823 0.000 2.377 45 Q HA 0.538 4.878 4.340 -0.000 0.000 0.279 45 Q C -1.377 174.355 176.000 -0.447 0.000 1.049 45 Q CA -0.796 54.648 55.803 -0.598 0.000 0.825 45 Q CB 2.832 31.166 28.738 -0.672 0.000 1.401 45 Q HN 0.580 nan 8.270 nan 0.000 0.404 46 T N 2.623 117.065 114.554 -0.187 0.000 2.824 46 T HA 0.763 5.113 4.350 -0.000 0.000 0.282 46 T C -1.029 173.687 174.700 0.028 0.000 0.993 46 T CA -0.427 61.586 62.100 -0.145 0.000 0.967 46 T CB 0.378 69.168 68.868 -0.131 0.000 0.960 46 T HN 0.448 nan 8.240 nan 0.000 0.441 47 F N -0.048 119.817 119.950 -0.142 0.000 2.685 47 F HA 0.746 5.273 4.527 0.000 0.000 0.315 47 F C -1.386 174.398 175.800 -0.026 0.000 1.126 47 F CA -1.340 56.641 58.000 -0.032 0.000 0.950 47 F CB 1.209 40.268 39.000 0.097 0.000 1.360 47 F HN 0.294 nan 8.300 nan 0.000 0.469 48 D N 1.904 122.414 120.400 0.183 0.000 2.329 48 D HA 0.428 5.068 4.640 -0.000 0.000 0.232 48 D C -2.093 174.362 176.300 0.258 0.000 1.088 48 D CA -2.586 51.469 54.000 0.092 0.000 0.835 48 D CB 2.069 42.932 40.800 0.105 0.000 1.078 48 D HN 0.218 nan 8.370 nan 0.000 0.495 49 P HA -0.101 nan 4.420 nan 0.000 0.220 49 P C 0.897 178.328 177.300 0.219 0.000 1.144 49 P CA 1.063 64.313 63.100 0.250 0.000 0.800 49 P CB 0.278 31.983 31.700 0.009 0.000 0.772 50 A N -0.628 122.306 122.820 0.189 0.000 2.015 50 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 50 A C 2.063 179.720 177.584 0.122 0.000 1.163 50 A CA 1.597 53.726 52.037 0.153 0.000 0.646 50 A CB -0.923 18.157 19.000 0.134 0.000 0.806 50 A HN 0.157 nan 8.150 nan 0.000 0.448 51 N N -0.379 118.402 118.700 0.135 0.000 2.305 51 N HA 0.040 4.780 4.740 -0.000 0.000 0.179 51 N C 0.573 176.119 175.510 0.060 0.000 1.019 51 N CA 1.045 54.151 53.050 0.095 0.000 0.869 51 N CB 0.078 38.627 38.487 0.103 0.000 1.000 51 N HN 0.774 nan 8.380 nan 0.000 0.431 52 R N -1.338 119.221 120.500 0.098 0.000 2.634 52 R HA 0.436 4.776 4.340 -0.000 0.000 0.263 52 R C -0.542 175.764 176.300 0.010 0.000 1.060 52 R CA -0.517 55.556 56.100 -0.046 0.000 0.898 52 R CB 0.889 31.044 30.300 -0.242 0.000 1.253 52 R HN -0.042 nan 8.270 nan 0.000 0.461 53 S N -0.450 115.209 115.700 -0.068 0.000 2.744 53 S HA 0.186 4.656 4.470 -0.000 0.000 0.265 53 S C -0.119 174.558 174.600 0.129 0.000 1.065 53 S CA -0.166 58.110 58.200 0.126 0.000 1.191 53 S CB 0.786 64.111 63.200 0.207 0.000 1.150 53 S HN 0.242 nan 8.310 nan 0.000 0.646 54 V N 2.986 122.792 119.914 -0.180 0.000 2.398 54 V HA 0.660 4.780 4.120 -0.000 0.000 0.286 54 V C -1.205 174.619 176.094 -0.450 0.000 1.026 54 V CA -0.428 61.779 62.300 -0.155 0.000 0.868 54 V CB 0.801 32.534 31.823 -0.151 0.000 0.982 54 V HN 0.398 nan 8.190 nan 0.000 0.443 55 F N 1.640 121.521 119.950 -0.116 0.000 2.563 55 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 55 F C 0.114 175.834 175.800 -0.133 0.000 1.076 55 F CA -0.863 57.069 58.000 -0.115 0.000 0.921 55 F CB 2.077 41.018 39.000 -0.098 0.000 1.209 55 F HN 0.394 nan 8.300 nan 0.000 0.462 56 D N 2.421 122.851 120.400 0.050 0.000 2.471 56 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 56 D C -1.015 175.294 176.300 0.015 0.000 1.116 56 D CA -0.109 53.882 54.000 -0.015 0.000 0.853 56 D CB 2.547 43.315 40.800 -0.054 0.000 1.123 56 D HN 0.107 nan 8.370 nan 0.000 0.540 57 V N 2.178 122.075 119.914 -0.029 0.000 2.439 57 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 57 V C 0.602 176.669 176.094 -0.046 0.000 1.039 57 V CA -0.254 62.038 62.300 -0.015 0.000 0.913 57 V CB 1.742 33.532 31.823 -0.056 0.000 0.983 57 V HN 0.462 nan 8.190 nan 0.000 0.460 58 T N 7.214 121.764 114.554 -0.007 0.000 2.853 58 T HA 0.371 4.721 4.350 -0.000 0.000 0.317 58 T C -2.129 172.586 174.700 0.026 0.000 1.059 58 T CA -0.773 61.322 62.100 -0.007 0.000 0.954 58 T CB 1.039 69.906 68.868 -0.002 0.000 0.994 58 T HN 0.571 nan 8.240 nan 0.000 0.479 59 P HA 0.458 nan 4.420 nan 0.000 0.275 59 P C -0.534 176.823 177.300 0.094 0.000 1.266 59 P CA -0.650 62.533 63.100 0.139 0.000 0.793 59 P CB 0.684 32.581 31.700 0.328 0.000 1.074 60 A N 1.002 123.867 122.820 0.075 0.000 2.371 60 A HA 0.172 4.492 4.320 -0.000 0.000 0.257 60 A C 0.298 177.854 177.584 -0.047 0.000 1.089 60 A CA -0.487 51.545 52.037 -0.009 0.000 0.794 60 A CB -0.701 18.262 19.000 -0.061 0.000 1.029 60 A HN 0.588 nan 8.150 nan 0.000 0.488 61 N N 0.865 119.533 118.700 -0.053 0.000 3.083 61 N HA 0.397 5.137 4.740 -0.000 0.000 0.260 61 N C -1.371 174.078 175.510 -0.102 0.000 1.163 61 N CA -0.175 52.845 53.050 -0.051 0.000 1.060 61 N CB 0.646 39.125 38.487 -0.014 0.000 1.345 61 N HN 0.346 nan 8.380 nan 0.000 0.515 62 V N 0.956 120.740 119.914 -0.218 0.000 2.483 62 V HA 0.560 4.680 4.120 -0.000 0.000 0.297 62 V C 1.006 176.973 176.094 -0.210 0.000 1.027 62 V CA -0.641 61.502 62.300 -0.262 0.000 0.855 62 V CB 1.051 32.583 31.823 -0.486 0.000 0.995 62 V HN 0.733 nan 8.190 nan 0.000 0.424 63 G N 5.283 114.042 108.800 -0.067 0.000 2.602 63 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.306 63 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.306 63 G C -0.083 174.806 174.900 -0.019 0.000 1.301 63 G CA 0.503 45.587 45.100 -0.026 0.000 0.974 63 G HN 0.787 nan 8.290 nan 0.000 0.547 64 I N 0.763 121.344 120.570 0.018 0.000 2.304 64 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 64 I C 0.399 176.550 176.117 0.056 0.000 1.018 64 I CA -0.690 60.621 61.300 0.018 0.000 1.260 64 I CB 1.550 39.551 38.000 0.001 0.000 1.390 64 I HN 0.295 nan 8.210 nan 0.000 0.475 65 V N 7.608 127.529 119.914 0.011 0.000 2.461 65 V HA 0.150 4.270 4.120 -0.000 0.000 0.275 65 V C 0.877 176.920 176.094 -0.085 0.000 1.047 65 V CA -0.220 62.054 62.300 -0.043 0.000 0.955 65 V CB 1.148 32.907 31.823 -0.105 0.000 0.988 65 V HN 0.747 nan 8.190 nan 0.000 0.471 66 K N 2.914 123.269 120.400 -0.074 0.000 2.276 66 K HA 0.471 4.791 4.320 -0.000 0.000 0.198 66 K C 0.824 177.357 176.600 -0.112 0.000 1.052 66 K CA 0.716 57.002 56.287 -0.002 0.000 0.984 66 K CB 0.600 33.181 32.500 0.136 0.000 0.836 66 K HN 0.921 nan 8.250 nan 0.000 0.490 67 G N -0.172 108.347 108.800 -0.469 0.000 2.317 67 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 67 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 67 G C -1.959 172.094 174.900 -1.413 0.000 1.287 67 G CA -1.042 43.438 45.100 -1.033 0.000 0.850 67 G HN -0.013 nan 8.290 nan 0.000 0.515 68 F N -0.482 118.865 119.950 -1.004 0.000 2.547 68 F HA 0.659 5.186 4.527 -0.000 0.000 0.316 68 F C -0.245 175.424 175.800 -0.218 0.000 1.121 68 F CA -0.809 56.952 58.000 -0.399 0.000 0.911 68 F CB 2.348 41.215 39.000 -0.222 0.000 1.179 68 F HN 0.421 nan 8.300 nan 0.000 0.443 69 L N 4.487 125.973 121.223 0.439 0.000 2.272 69 L HA 0.715 5.055 4.340 -0.000 0.000 0.289 69 L C -1.045 176.166 176.870 0.569 0.000 1.032 69 L CA -0.502 54.733 54.840 0.658 0.000 0.810 69 L CB 1.101 43.582 42.059 0.702 0.000 1.205 69 L HN 0.401 nan 8.230 nan 0.000 0.422 70 V N 5.690 125.901 119.914 0.495 0.000 2.357 70 V HA 0.394 4.514 4.120 -0.000 0.000 0.284 70 V C 0.061 176.333 176.094 0.297 0.000 1.018 70 V CA -0.803 61.725 62.300 0.380 0.000 0.841 70 V CB 1.156 33.138 31.823 0.266 0.000 0.991 70 V HN 0.719 nan 8.190 nan 0.000 0.437 71 K N 4.293 124.787 120.400 0.156 0.000 2.201 71 K HA 0.691 5.011 4.320 -0.000 0.000 0.278 71 K C -1.336 175.243 176.600 -0.035 0.000 1.027 71 K CA -0.365 55.748 56.287 -0.291 0.000 0.909 71 K CB 1.535 33.900 32.500 -0.225 0.000 1.062 71 K HN 0.502 nan 8.250 nan 0.000 0.465 72 V N 3.505 123.377 119.914 -0.071 0.000 2.531 72 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 72 V C -0.295 175.812 176.094 0.021 0.000 1.034 72 V CA -0.842 61.519 62.300 0.103 0.000 0.865 72 V CB 1.623 33.633 31.823 0.312 0.000 0.995 72 V HN 1.013 nan 8.190 nan 0.000 0.424 73 T N 1.269 115.826 114.554 0.004 0.000 2.924 73 T HA 0.971 5.321 4.350 -0.000 0.000 0.291 73 T C -0.487 174.217 174.700 0.006 0.000 1.045 73 T CA -0.471 61.635 62.100 0.010 0.000 1.015 73 T CB 2.344 71.209 68.868 -0.006 0.000 1.103 73 T HN 1.431 nan 8.240 nan 0.000 0.496 74 A N 0.478 123.339 122.820 0.068 0.000 2.612 74 A HA 0.908 5.228 4.320 -0.000 0.000 0.293 74 A C -1.063 176.605 177.584 0.140 0.000 1.075 74 A CA -0.756 51.353 52.037 0.120 0.000 0.680 74 A CB 1.184 20.369 19.000 0.309 0.000 1.279 74 A HN 1.721 nan 8.150 nan 0.000 0.411 75 A N 1.118 124.027 122.820 0.149 0.000 2.330 75 A HA 0.773 5.093 4.320 -0.000 0.000 0.313 75 A C -0.908 176.742 177.584 0.110 0.000 1.124 75 A CA -0.269 51.824 52.037 0.094 0.000 0.774 75 A CB 0.405 19.432 19.000 0.045 0.000 1.198 75 A HN 0.765 nan 8.150 nan 0.000 0.465 76 I N 1.951 122.531 120.570 0.018 0.000 2.436 76 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 76 I C -0.278 175.742 176.117 -0.162 0.000 1.010 76 I CA -0.244 60.995 61.300 -0.103 0.000 1.098 76 I CB 2.569 40.474 38.000 -0.159 0.000 1.266 76 I HN 0.560 nan 8.210 nan 0.000 0.434 77 T N 4.236 118.680 114.554 -0.184 0.000 2.797 77 T HA 0.241 4.591 4.350 -0.000 0.000 0.279 77 T C -0.184 174.357 174.700 -0.265 0.000 0.991 77 T CA -0.560 61.431 62.100 -0.181 0.000 0.979 77 T CB 1.006 69.808 68.868 -0.110 0.000 0.943 77 T HN 0.410 nan 8.240 nan 0.000 0.444 78 N N 2.904 121.456 118.700 -0.245 0.000 2.500 78 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 78 N C 0.407 175.832 175.510 -0.142 0.000 1.022 78 N CA -0.454 52.447 53.050 -0.247 0.000 0.935 78 N CB 0.257 38.607 38.487 -0.228 0.000 1.147 78 N HN 0.395 nan 8.380 nan 0.000 0.512 79 N N 1.424 120.046 118.700 -0.130 0.000 2.461 79 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 79 N C -0.162 175.314 175.510 -0.057 0.000 1.134 79 N CA 0.083 53.081 53.050 -0.086 0.000 0.878 79 N CB -0.148 38.286 38.487 -0.089 0.000 0.972 79 N HN 0.647 nan 8.380 nan 0.000 0.456 80 H N 0.460 119.462 119.070 -0.114 0.000 2.897 80 H HA 0.159 4.715 4.556 -0.000 0.000 0.347 80 H C 1.286 176.574 175.328 -0.065 0.000 1.068 80 H CA 0.326 56.323 56.048 -0.084 0.000 1.426 80 H CB 1.028 30.739 29.762 -0.085 0.000 1.410 80 H HN 0.102 nan 8.280 nan 0.000 0.597 81 A N 2.751 125.387 122.820 -0.307 0.000 1.930 81 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 81 A C 1.977 179.580 177.584 0.031 0.000 1.175 81 A CA 2.112 54.072 52.037 -0.127 0.000 0.627 81 A CB -0.472 18.417 19.000 -0.184 0.000 0.815 81 A HN 0.872 nan 8.150 nan 0.000 0.443 82 T N -4.827 109.870 114.554 0.238 0.000 3.010 82 T HA 0.194 4.544 4.350 -0.000 0.000 0.253 82 T C 0.294 175.075 174.700 0.136 0.000 0.939 82 T CA -0.223 61.984 62.100 0.177 0.000 0.910 82 T CB 0.114 69.059 68.868 0.128 0.000 1.226 82 T HN 0.215 nan 8.240 nan 0.000 0.508 83 E N 1.685 121.966 120.200 0.134 0.000 2.242 83 E HA 0.731 5.081 4.350 -0.000 0.000 0.275 83 E C -0.274 176.242 176.600 -0.139 0.000 1.002 83 E CA -0.461 55.848 56.400 -0.152 0.000 0.841 83 E CB 1.950 31.388 29.700 -0.437 0.000 1.109 83 E HN 0.528 nan 8.360 nan 0.000 0.394 84 A N 1.617 124.375 122.820 -0.103 0.000 2.239 84 A HA 0.687 5.007 4.320 -0.000 0.000 0.303 84 A C -0.114 177.420 177.584 -0.083 0.000 1.114 84 A CA -0.543 51.445 52.037 -0.081 0.000 0.871 84 A CB 0.761 19.735 19.000 -0.043 0.000 1.201 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.025 115.856 119.914 -0.054 0.000 3.078 85 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 85 V C -0.240 175.941 176.094 0.145 0.000 1.138 85 V CA -0.323 61.993 62.300 0.028 0.000 1.007 85 V CB 1.109 32.945 31.823 0.022 0.000 1.045 85 V HN 1.892 nan 8.190 nan 0.000 0.432 86 A N 2.605 125.564 122.820 0.233 0.000 2.413 86 A HA 0.862 5.182 4.320 -0.000 0.000 0.307 86 A C -0.581 177.128 177.584 0.208 0.000 1.087 86 A CA -0.987 51.197 52.037 0.245 0.000 0.750 86 A CB 1.490 20.552 19.000 0.103 0.000 1.296 86 A HN 1.089 nan 8.150 nan 0.000 0.423 87 L N 1.827 123.062 121.223 0.020 0.000 2.514 87 L HA 0.164 4.504 4.340 -0.000 0.000 0.280 87 L C 1.505 178.279 176.870 -0.161 0.000 1.223 87 L CA 0.072 54.721 54.840 -0.319 0.000 0.864 87 L CB 0.551 42.458 42.059 -0.253 0.000 1.118 87 L HN 1.004 nan 8.230 nan 0.000 0.494 88 T N -1.952 112.483 114.554 -0.200 0.000 2.770 88 T HA 0.079 4.429 4.350 -0.000 0.000 0.281 88 T C 0.748 175.373 174.700 -0.125 0.000 0.981 88 T CA -0.757 61.245 62.100 -0.162 0.000 0.955 88 T CB 0.749 69.489 68.868 -0.214 0.000 1.060 88 T HN 0.506 nan 8.240 nan 0.000 0.531 89 D N -0.268 120.033 120.400 -0.166 0.000 2.178 89 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 89 D C 1.536 178.000 176.300 0.274 0.000 0.980 89 D CA 1.031 55.029 54.000 -0.005 0.000 0.842 89 D CB -0.225 40.524 40.800 -0.086 0.000 0.948 89 D HN 0.467 nan 8.370 nan 0.000 0.472 90 F N 0.183 120.076 119.950 -0.095 0.000 2.473 90 F HA 0.244 4.771 4.527 0.000 0.000 0.294 90 F C 2.187 177.944 175.800 -0.071 0.000 1.103 90 F CA 0.450 58.431 58.000 -0.032 0.000 1.442 90 F CB -0.942 38.015 39.000 -0.072 0.000 1.097 90 F HN -0.022 nan 8.300 nan 0.000 0.547 91 G N 2.631 111.463 108.800 0.053 0.000 2.672 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.324 91 G C -1.119 173.761 174.900 -0.032 0.000 1.286 91 G CA 0.554 45.602 45.100 -0.087 0.000 1.004 91 G HN 0.209 nan 8.290 nan 0.000 0.548 92 P HA 0.020 nan 4.420 nan 0.000 0.225 92 P C 1.651 178.958 177.300 0.011 0.000 1.148 92 P CA 2.405 65.514 63.100 0.015 0.000 0.779 92 P CB -0.394 31.307 31.700 0.001 0.000 0.780 93 A N 0.088 122.871 122.820 -0.061 0.000 2.121 93 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 93 A C 1.862 179.570 177.584 0.207 0.000 1.154 93 A CA 1.055 53.045 52.037 -0.078 0.000 0.679 93 A CB -1.015 17.821 19.000 -0.274 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.327 118.498 118.700 0.207 0.000 2.314 94 N HA 0.174 4.914 4.740 -0.000 0.000 0.200 94 N C 1.098 176.746 175.510 0.230 0.000 1.135 94 N CA 0.092 53.287 53.050 0.242 0.000 0.835 94 N CB 0.043 38.660 38.487 0.216 0.000 0.989 94 N HN 0.479 nan 8.380 nan 0.000 0.478 95 L N -0.280 121.112 121.223 0.282 0.000 2.141 95 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 95 L C 0.350 177.398 176.870 0.296 0.000 1.094 95 L CA 0.826 55.862 54.840 0.327 0.000 0.763 95 L CB 0.174 42.449 42.059 0.359 0.000 0.908 95 L HN -0.112 nan 8.230 nan 0.000 0.437 96 V N 0.043 120.054 119.914 0.161 0.000 2.370 96 V HA 0.117 4.237 4.120 -0.000 0.000 0.283 96 V C 0.558 176.547 176.094 -0.175 0.000 1.023 96 V CA -0.517 61.639 62.300 -0.241 0.000 0.857 96 V CB 1.656 33.022 31.823 -0.762 0.000 0.985 96 V HN 0.188 nan 8.190 nan 0.000 0.443 97 Q N 3.507 123.218 119.800 -0.149 0.000 2.089 97 Q HA 0.208 4.548 4.340 -0.000 0.000 0.195 97 Q C 0.550 176.450 176.000 -0.166 0.000 0.963 97 Q CA 1.044 56.804 55.803 -0.072 0.000 0.834 97 Q CB 0.419 29.152 28.738 -0.009 0.000 0.906 97 Q HN 0.588 nan 8.270 nan 0.000 0.452 98 R N -0.555 119.799 120.500 -0.243 0.000 2.668 98 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 98 R C -1.430 174.675 176.300 -0.325 0.000 1.019 98 R CA -0.437 55.510 56.100 -0.256 0.000 0.894 98 R CB 2.496 32.699 30.300 -0.162 0.000 1.228 98 R HN -0.158 nan 8.270 nan 0.000 0.460 99 V N 3.630 123.356 119.914 -0.313 0.000 2.588 99 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 99 V C -0.860 175.095 176.094 -0.231 0.000 1.042 99 V CA -0.777 61.333 62.300 -0.317 0.000 0.877 99 V CB 1.944 33.545 31.823 -0.370 0.000 0.996 99 V HN 0.538 nan 8.190 nan 0.000 0.425 100 I N 4.652 125.104 120.570 -0.196 0.000 2.569 100 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 100 I C -1.139 174.874 176.117 -0.173 0.000 1.088 100 I CA -0.512 60.678 61.300 -0.184 0.000 1.047 100 I CB 2.004 39.928 38.000 -0.126 0.000 1.237 100 I HN 0.648 nan 8.210 nan 0.000 0.421 101 Y N 6.005 126.083 120.300 -0.370 0.000 2.429 101 Y HA 0.719 5.269 4.550 -0.000 0.000 0.342 101 Y C -1.733 173.901 175.900 -0.443 0.000 1.004 101 Y CA -0.879 57.029 58.100 -0.320 0.000 1.075 101 Y CB 1.396 39.697 38.460 -0.265 0.000 1.214 101 Y HN 0.471 nan 8.280 nan 0.000 0.455 102 Y N 4.139 123.875 120.300 -0.941 0.000 2.391 102 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 102 Y C -0.264 175.052 175.900 -0.973 0.000 0.965 102 Y CA -1.133 56.594 58.100 -0.621 0.000 1.067 102 Y CB 1.303 39.567 38.460 -0.326 0.000 1.199 102 Y HN 0.719 nan 8.280 nan 0.000 0.450 103 D N 2.468 122.689 120.400 -0.299 0.000 2.433 103 D HA 0.241 4.881 4.640 -0.000 0.000 0.255 103 D C -2.190 174.097 176.300 -0.022 0.000 1.226 103 D CA -2.195 51.737 54.000 -0.113 0.000 1.015 103 D CB 0.309 41.218 40.800 0.182 0.000 1.091 103 D HN 0.163 nan 8.370 nan 0.000 0.527 104 P HA -0.084 nan 4.420 nan 0.000 0.219 104 P C 0.121 177.440 177.300 0.031 0.000 1.146 104 P CA 1.106 64.221 63.100 0.025 0.000 0.808 104 P CB 0.082 31.808 31.700 0.043 0.000 0.779 105 D N -1.891 118.545 120.400 0.061 0.000 2.328 105 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 105 D C 0.332 176.668 176.300 0.061 0.000 1.066 105 D CA 0.189 54.224 54.000 0.059 0.000 0.861 105 D CB -1.033 39.813 40.800 0.077 0.000 0.912 105 D HN 0.209 nan 8.370 nan 0.000 0.521 106 N N 0.368 119.105 118.700 0.060 0.000 2.782 106 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 106 N C -0.225 175.404 175.510 0.197 0.000 1.101 106 N CA 0.076 53.171 53.050 0.076 0.000 0.764 106 N CB -0.412 38.073 38.487 -0.004 0.000 1.122 106 N HN 0.135 nan 8.380 nan 0.000 0.561 107 Q N 1.611 121.529 119.800 0.197 0.000 2.267 107 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 107 Q C -0.242 175.890 176.000 0.220 0.000 0.923 107 Q CA -0.282 55.637 55.803 0.194 0.000 0.925 107 Q CB 0.904 29.724 28.738 0.138 0.000 1.195 107 Q HN 0.260 nan 8.270 nan 0.000 0.417 108 R N 3.727 124.280 120.500 0.089 0.000 2.438 108 R HA 0.193 4.533 4.340 -0.000 0.000 0.287 108 R C -0.107 176.167 176.300 -0.044 0.000 1.077 108 R CA 0.062 56.042 56.100 -0.201 0.000 1.034 108 R CB 0.415 30.557 30.300 -0.264 0.000 0.993 108 R HN 0.876 nan 8.270 nan 0.000 0.459 109 H N 1.032 120.018 119.070 -0.140 0.000 4.873 109 H HA 0.148 4.704 4.556 -0.000 0.000 0.150 109 H C 0.037 175.262 175.328 -0.172 0.000 1.395 109 H CA -0.460 55.546 56.048 -0.071 0.000 0.838 109 H CB 0.135 29.941 29.762 0.073 0.000 1.471 109 H HN 0.442 nan 8.280 nan 0.000 0.374 110 T N 1.792 116.323 114.554 -0.038 0.000 2.928 110 T HA 0.011 4.361 4.350 -0.000 0.000 0.305 110 T C 0.250 174.858 174.700 -0.154 0.000 1.035 110 T CA 0.607 62.606 62.100 -0.167 0.000 1.145 110 T CB 0.242 68.972 68.868 -0.229 0.000 0.963 110 T HN 0.368 nan 8.240 nan 0.000 0.545 111 E N 2.395 122.514 120.200 -0.135 0.000 2.649 111 E HA 0.335 4.685 4.350 -0.000 0.000 0.310 111 E C -0.998 175.547 176.600 -0.092 0.000 1.036 111 E CA -0.329 55.999 56.400 -0.120 0.000 0.772 111 E CB 1.100 30.749 29.700 -0.085 0.000 1.513 111 E HN 0.665 nan 8.360 nan 0.000 0.384 112 T N 0.470 114.938 114.554 -0.143 0.000 2.671 112 T HA 0.407 4.757 4.350 -0.000 0.000 0.300 112 T C -0.894 173.649 174.700 -0.263 0.000 1.238 112 T CA -0.171 61.838 62.100 -0.153 0.000 1.020 112 T CB 1.211 70.051 68.868 -0.047 0.000 1.503 112 T HN 0.356 nan 8.240 nan 0.000 0.497 113 S N -0.065 115.393 115.700 -0.403 0.000 2.610 113 S HA 0.494 4.964 4.470 -0.000 0.000 0.273 113 S C 1.603 175.894 174.600 -0.516 0.000 1.274 113 S CA 0.015 57.892 58.200 -0.538 0.000 1.023 113 S CB 0.928 63.515 63.200 -1.023 0.000 0.962 113 S HN 1.063 nan 8.310 nan 0.000 0.523 114 G N 1.294 109.866 108.800 -0.380 0.000 2.418 114 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 114 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 114 G C 1.316 176.178 174.900 -0.064 0.000 1.158 114 G CA 0.775 45.707 45.100 -0.281 0.000 0.771 114 G HN 0.960 nan 8.290 nan 0.000 0.545 115 W N 0.209 121.456 121.300 -0.088 0.000 2.363 115 W HA -0.054 4.606 4.660 0.000 0.000 0.296 115 W C 1.796 178.002 176.519 -0.522 0.000 1.212 115 W CA 0.877 57.976 57.345 -0.410 0.000 1.260 115 W CB -1.086 28.101 29.460 -0.456 0.000 1.131 115 W HN 0.425 nan 8.180 nan 0.000 0.530 116 H N 1.171 119.825 119.070 -0.694 0.000 2.326 116 H HA -0.177 4.379 4.556 -0.000 0.000 0.301 116 H C 2.366 177.569 175.328 -0.209 0.000 1.081 116 H CA 1.763 57.553 56.048 -0.430 0.000 1.334 116 H CB -0.096 29.221 29.762 -0.740 0.000 1.385 116 H HN 0.104 nan 8.280 nan 0.000 0.504 117 L N 1.033 122.014 121.223 -0.403 0.000 2.042 117 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 117 L C 2.540 179.306 176.870 -0.174 0.000 1.076 117 L CA 2.428 57.069 54.840 -0.332 0.000 0.749 117 L CB -1.156 40.771 42.059 -0.219 0.000 0.893 117 L HN 0.371 nan 8.230 nan 0.000 0.432 118 H N -1.061 117.923 119.070 -0.143 0.000 2.353 118 H HA -0.184 4.372 4.556 0.000 0.000 0.300 118 H C 1.930 177.233 175.328 -0.042 0.000 1.090 118 H CA 2.227 58.188 56.048 -0.144 0.000 1.327 118 H CB -0.548 29.105 29.762 -0.182 0.000 1.383 118 H HN 0.469 nan 8.280 nan 0.000 0.508 119 F N -0.773 119.083 119.950 -0.157 0.000 2.216 119 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 119 F C 2.508 178.255 175.800 -0.089 0.000 1.085 119 F CA 0.538 58.496 58.000 -0.070 0.000 1.326 119 F CB -0.031 38.962 39.000 -0.011 0.000 1.027 119 F HN 0.083 nan 8.300 nan 0.000 0.497 120 V N 0.246 120.160 119.914 -0.001 0.000 2.453 120 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 120 V C 1.637 177.670 176.094 -0.101 0.000 1.048 120 V CA 1.949 64.227 62.300 -0.036 0.000 1.049 120 V CB -0.782 30.951 31.823 -0.149 0.000 0.672 120 V HN 0.378 nan 8.190 nan 0.000 0.457 121 N N -0.266 118.278 118.700 -0.260 0.000 2.104 121 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 121 N C 1.839 177.201 175.510 -0.247 0.000 1.024 121 N CA 1.788 54.553 53.050 -0.474 0.000 0.853 121 N CB -0.208 37.550 38.487 -1.215 0.000 1.008 121 N HN 0.411 nan 8.380 nan 0.000 0.424 122 T N 0.605 115.048 114.554 -0.184 0.000 2.708 122 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 122 T C 2.067 176.732 174.700 -0.059 0.000 1.037 122 T CA 1.220 63.288 62.100 -0.055 0.000 1.146 122 T CB -0.341 68.470 68.868 -0.095 0.000 0.865 122 T HN 0.332 nan 8.240 nan 0.000 0.435 123 A N 1.644 124.440 122.820 -0.040 0.000 1.908 123 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 123 A C 2.206 179.781 177.584 -0.015 0.000 1.181 123 A CA 1.693 53.672 52.037 -0.097 0.000 0.627 123 A CB -0.424 18.486 19.000 -0.151 0.000 0.818 123 A HN 0.478 nan 8.150 nan 0.000 0.445 124 K N -0.956 119.441 120.400 -0.004 0.000 2.296 124 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 124 K C 2.223 178.810 176.600 -0.021 0.000 1.048 124 K CA 1.137 57.415 56.287 -0.015 0.000 0.966 124 K CB -0.031 32.434 32.500 -0.057 0.000 0.754 124 K HN 0.695 nan 8.250 nan 0.000 0.466 125 Q N -0.045 119.760 119.800 0.007 0.000 2.212 125 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 125 Q C 0.770 176.760 176.000 -0.016 0.000 0.950 125 Q CA 1.210 57.024 55.803 0.019 0.000 0.863 125 Q CB 0.380 29.180 28.738 0.104 0.000 0.944 125 Q HN 0.389 nan 8.270 nan 0.000 0.465 126 G N -0.520 108.262 108.800 -0.029 0.000 2.141 126 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.231 126 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.231 126 G C -0.059 174.800 174.900 -0.069 0.000 0.984 126 G CA 0.164 45.237 45.100 -0.044 0.000 0.660 126 G HN 0.832 nan 8.290 nan 0.000 0.525 127 A N -1.318 121.457 122.820 -0.074 0.000 2.567 127 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 127 A C -3.151 174.396 177.584 -0.061 0.000 1.048 127 A CA -0.692 51.293 52.037 -0.087 0.000 0.661 127 A CB 0.621 19.581 19.000 -0.066 0.000 1.288 127 A HN 0.171 nan 8.150 nan 0.000 0.424 128 P HA 0.124 nan 4.420 nan 0.000 0.258 128 P C -0.363 176.998 177.300 0.102 0.000 1.172 128 P CA 0.537 63.647 63.100 0.017 0.000 0.762 128 P CB -0.135 31.577 31.700 0.020 0.000 0.764 129 F N 5.804 125.749 119.950 -0.008 0.000 2.593 129 F HA -0.057 4.470 4.527 -0.000 0.000 0.393 129 F C 1.142 176.961 175.800 0.031 0.000 1.037 129 F CA 0.344 58.351 58.000 0.012 0.000 1.195 129 F CB -0.461 38.567 39.000 0.047 0.000 1.034 129 F HN 0.271 nan 8.300 nan 0.000 0.552 130 L N 3.561 124.445 121.223 -0.565 0.000 3.839 130 L HA -0.321 4.019 4.340 -0.000 0.000 0.416 130 L C 0.611 177.336 176.870 -0.241 0.000 1.195 130 L CA 0.552 55.069 54.840 -0.538 0.000 0.946 130 L CB -2.382 39.203 42.059 -0.789 0.000 1.891 130 L HN 0.720 nan 8.230 nan 0.000 0.963 131 S N -1.864 113.758 115.700 -0.131 0.000 2.632 131 S HA 0.533 5.003 4.470 -0.000 0.000 0.267 131 S C 0.300 174.853 174.600 -0.078 0.000 1.276 131 S CA -0.059 58.100 58.200 -0.067 0.000 0.998 131 S CB 2.197 65.382 63.200 -0.024 0.000 0.953 131 S HN 0.270 nan 8.310 nan 0.000 0.547 132 S N 1.884 117.554 115.700 -0.050 0.000 2.438 132 S HA 0.454 4.924 4.470 -0.000 0.000 0.316 132 S C -0.051 174.529 174.600 -0.034 0.000 1.084 132 S CA -1.016 57.158 58.200 -0.043 0.000 1.107 132 S CB -0.386 62.800 63.200 -0.024 0.000 0.981 132 S HN 0.783 nan 8.310 nan 0.000 0.466 133 M N 4.304 123.876 119.600 -0.046 0.000 2.242 133 M HA 0.562 5.042 4.480 -0.000 0.000 0.344 133 M C -0.905 175.377 176.300 -0.030 0.000 1.140 133 M CA -0.444 54.831 55.300 -0.042 0.000 1.160 133 M CB 0.609 33.174 32.600 -0.058 0.000 1.491 133 M HN 0.248 nan 8.290 nan 0.000 0.459 134 V N 2.864 122.764 119.914 -0.022 0.000 2.439 134 V HA 0.584 4.704 4.120 -0.000 0.000 0.282 134 V C 0.497 176.581 176.094 -0.017 0.000 1.039 134 V CA -0.137 62.157 62.300 -0.011 0.000 0.913 134 V CB 1.128 32.949 31.823 -0.004 0.000 0.983 134 V HN 1.110 nan 8.190 nan 0.000 0.460 135 T N -0.222 114.327 114.554 -0.010 0.000 2.804 135 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 135 T C 0.268 174.971 174.700 0.004 0.000 1.099 135 T CA -0.248 61.843 62.100 -0.015 0.000 1.011 135 T CB 1.893 70.737 68.868 -0.039 0.000 1.291 135 T HN 0.621 nan 8.240 nan 0.000 0.523 136 D N -0.159 120.242 120.400 0.002 0.000 2.328 136 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 136 D C 0.639 176.955 176.300 0.026 0.000 1.066 136 D CA -0.192 53.815 54.000 0.011 0.000 0.861 136 D CB -0.346 40.457 40.800 0.005 0.000 0.912 136 D HN 0.384 nan 8.370 nan 0.000 0.521 137 S N 1.812 117.537 115.700 0.041 0.000 2.525 137 S HA 0.090 4.560 4.470 -0.000 0.000 0.285 137 S C -1.045 173.608 174.600 0.088 0.000 1.283 137 S CA -0.930 57.319 58.200 0.082 0.000 1.072 137 S CB 1.015 64.308 63.200 0.156 0.000 0.867 137 S HN 0.098 nan 8.310 nan 0.000 0.492 138 P HA 0.070 nan 4.420 nan 0.000 0.225 138 P C 0.137 177.455 177.300 0.029 0.000 1.156 138 P CA 0.312 63.436 63.100 0.039 0.000 0.787 138 P CB -0.031 31.684 31.700 0.025 0.000 0.802 139 I N 1.112 121.713 120.570 0.052 0.000 2.648 139 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 139 I C 1.359 177.424 176.117 -0.087 0.000 1.153 139 I CA 0.290 61.563 61.300 -0.044 0.000 1.426 139 I CB 0.192 38.161 38.000 -0.052 0.000 1.381 139 I HN -0.271 nan 8.210 nan 0.000 0.571 140 K N 6.516 126.808 120.400 -0.179 0.000 3.233 140 K HA 0.079 4.399 4.320 -0.000 0.000 0.283 140 K C -0.724 175.782 176.600 -0.157 0.000 1.209 140 K CA 0.004 56.214 56.287 -0.129 0.000 1.197 140 K CB -0.542 31.901 32.500 -0.096 0.000 1.431 140 K HN 0.385 nan 8.250 nan 0.000 0.326 141 Y N 0.348 120.636 120.300 -0.020 0.000 2.281 141 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 141 Y C 1.542 177.429 175.900 -0.023 0.000 1.304 141 Y CA 0.542 58.627 58.100 -0.025 0.000 1.465 141 Y CB 0.940 39.383 38.460 -0.028 0.000 1.350 141 Y HN 0.429 nan 8.280 nan 0.000 0.575 142 G N 0.162 109.056 108.800 0.155 0.000 2.302 142 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.264 142 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.264 142 G C -1.775 173.148 174.900 0.039 0.000 1.335 142 G CA -0.826 44.318 45.100 0.074 0.000 0.982 142 G HN 0.531 nan 8.290 nan 0.000 0.473 143 D N 0.574 120.988 120.400 0.022 0.000 2.517 143 D HA 0.454 5.094 4.640 -0.000 0.000 0.220 143 D C 1.383 177.690 176.300 0.011 0.000 1.158 143 D CA 0.086 54.093 54.000 0.012 0.000 0.992 143 D CB 0.714 41.522 40.800 0.012 0.000 1.058 143 D HN 0.251 nan 8.370 nan 0.000 0.516 144 V N 2.842 122.761 119.914 0.008 0.000 2.685 144 V HA -0.028 4.092 4.120 -0.000 0.000 0.244 144 V C 1.857 177.952 176.094 0.003 0.000 1.054 144 V CA 0.789 63.090 62.300 0.002 0.000 1.076 144 V CB -0.127 31.693 31.823 -0.005 0.000 0.725 144 V HN 0.559 nan 8.190 nan 0.000 0.467 145 M N -0.463 119.137 119.600 0.001 0.000 2.371 145 M HA 0.293 4.773 4.480 -0.000 0.000 0.246 145 M C 0.361 176.674 176.300 0.022 0.000 1.103 145 M CA 0.070 55.374 55.300 0.006 0.000 1.010 145 M CB -0.590 32.005 32.600 -0.009 0.000 1.457 145 M HN 0.378 nan 8.290 nan 0.000 0.486 146 N N 1.195 119.907 118.700 0.020 0.000 2.699 146 N HA -0.142 4.598 4.740 -0.000 0.000 0.256 146 N C 1.030 176.577 175.510 0.063 0.000 0.993 146 N CA 0.275 53.347 53.050 0.037 0.000 0.759 146 N CB -1.227 37.287 38.487 0.045 0.000 0.906 146 N HN 0.155 nan 8.380 nan 0.000 0.541 147 V N -0.221 119.714 119.914 0.034 0.000 2.287 147 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 147 V C 1.409 177.605 176.094 0.170 0.000 1.053 147 V CA 1.563 63.896 62.300 0.055 0.000 1.027 147 V CB 0.015 31.752 31.823 -0.143 0.000 0.646 147 V HN 0.409 nan 8.190 nan 0.000 0.447 148 I N 0.492 121.113 120.570 0.085 0.000 2.410 148 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 148 I C -1.128 175.025 176.117 0.061 0.000 1.009 148 I CA -0.299 61.060 61.300 0.098 0.000 1.111 148 I CB 1.724 39.764 38.000 0.067 0.000 1.262 148 I HN 0.231 nan 8.210 nan 0.000 0.443 149 D N 5.486 125.927 120.400 0.068 0.000 2.736 149 D HA 0.801 5.441 4.640 -0.000 0.000 0.223 149 D C -1.590 174.754 176.300 0.073 0.000 1.231 149 D CA -0.320 53.717 54.000 0.062 0.000 0.818 149 D CB 2.322 43.161 40.800 0.065 0.000 1.587 149 D HN 0.674 nan 8.370 nan 0.000 0.463 150 A N 2.568 125.434 122.820 0.077 0.000 2.532 150 A HA 0.625 4.945 4.320 -0.000 0.000 0.296 150 A C -2.821 174.842 177.584 0.131 0.000 1.058 150 A CA -1.152 50.955 52.037 0.117 0.000 0.729 150 A CB 1.400 20.452 19.000 0.086 0.000 1.285 150 A HN 0.434 nan 8.150 nan 0.000 0.396 151 P HA 0.312 nan 4.420 nan 0.000 0.268 151 P C 0.976 178.403 177.300 0.212 0.000 1.204 151 P CA 0.446 63.641 63.100 0.158 0.000 0.768 151 P CB 1.324 33.097 31.700 0.123 0.000 0.842 152 A N 3.509 126.410 122.820 0.136 0.000 1.978 152 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 152 A C 1.100 178.799 177.584 0.192 0.000 1.170 152 A CA 1.866 53.977 52.037 0.123 0.000 0.636 152 A CB -0.921 18.123 19.000 0.073 0.000 0.810 152 A HN 0.736 nan 8.150 nan 0.000 0.448 153 T N -3.718 110.943 114.554 0.179 0.000 2.883 153 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 153 T C -0.862 173.865 174.700 0.045 0.000 1.158 153 T CA -0.625 61.565 62.100 0.150 0.000 1.007 153 T CB 1.513 70.423 68.868 0.069 0.000 1.186 153 T HN 0.176 nan 8.240 nan 0.000 0.499 154 I N 1.697 122.219 120.570 -0.080 0.000 2.439 154 I HA 0.577 4.747 4.170 -0.000 0.000 0.283 154 I C 0.661 176.700 176.117 -0.130 0.000 1.023 154 I CA -1.143 60.050 61.300 -0.179 0.000 1.100 154 I CB 1.468 39.221 38.000 -0.410 0.000 1.238 154 I HN 1.030 nan 8.210 nan 0.000 0.445 155 A N 4.661 127.432 122.820 -0.082 0.000 2.327 155 A HA 0.701 5.021 4.320 -0.000 0.000 0.255 155 A C 0.622 178.167 177.584 -0.066 0.000 1.099 155 A CA -0.246 51.756 52.037 -0.059 0.000 0.801 155 A CB 0.395 19.374 19.000 -0.035 0.000 1.062 155 A HN 0.835 nan 8.150 nan 0.000 0.496 156 A N -0.364 122.433 122.820 -0.037 0.000 2.548 156 A HA 0.467 4.787 4.320 -0.000 0.000 0.247 156 A C 1.598 179.164 177.584 -0.030 0.000 1.067 156 A CA 0.854 52.883 52.037 -0.014 0.000 0.757 156 A CB -1.089 17.929 19.000 0.029 0.000 0.996 156 A HN 2.735 nan 8.150 nan 0.000 0.504 157 G N 0.898 109.672 108.800 -0.044 0.000 2.199 157 G HA2 0.122 4.082 3.960 -0.000 0.000 0.254 157 G HA3 0.122 4.082 3.960 -0.000 0.000 0.254 157 G C 0.581 175.446 174.900 -0.058 0.000 0.982 157 G CA 0.590 45.660 45.100 -0.049 0.000 0.632 157 G HN 2.158 nan 8.290 nan 0.000 0.529 158 A N -0.489 122.288 122.820 -0.071 0.000 2.264 158 A HA 0.844 5.164 4.320 -0.000 0.000 0.304 158 A C 0.279 177.805 177.584 -0.096 0.000 1.100 158 A CA 0.706 52.700 52.037 -0.072 0.000 0.839 158 A CB 1.024 19.984 19.000 -0.067 0.000 1.121 158 A HN 0.716 nan 8.150 nan 0.000 0.496 159 T N 0.515 115.023 114.554 -0.076 0.000 2.812 159 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 159 T C 0.168 174.830 174.700 -0.063 0.000 0.990 159 T CA 0.055 62.107 62.100 -0.079 0.000 0.960 159 T CB 1.556 70.395 68.868 -0.049 0.000 0.948 159 T HN 1.043 nan 8.240 nan 0.000 0.438 160 G N 1.848 110.601 108.800 -0.077 0.000 2.420 160 G HA2 0.647 4.607 3.960 -0.000 0.000 0.331 160 G HA3 0.647 4.607 3.960 -0.000 0.000 0.331 160 G C -0.950 173.964 174.900 0.023 0.000 1.168 160 G CA -0.603 44.480 45.100 -0.029 0.000 0.936 160 G HN 0.489 nan 8.290 nan 0.000 0.479 161 E N 0.961 121.192 120.200 0.052 0.000 2.171 161 E HA 0.445 4.795 4.350 -0.000 0.000 0.271 161 E C -0.385 176.275 176.600 0.099 0.000 0.916 161 E CA -0.399 56.042 56.400 0.068 0.000 0.774 161 E CB 2.373 32.102 29.700 0.048 0.000 1.128 161 E HN 0.312 nan 8.360 nan 0.000 0.403 162 L N 1.017 122.311 121.223 0.118 0.000 2.341 162 L HA 0.666 5.006 4.340 -0.000 0.000 0.267 162 L C -0.061 176.868 176.870 0.099 0.000 1.009 162 L CA -0.885 54.032 54.840 0.128 0.000 0.819 162 L CB 2.060 44.227 42.059 0.180 0.000 1.323 162 L HN 0.315 nan 8.230 nan 0.000 0.425 163 T N 2.213 116.821 114.554 0.089 0.000 2.921 163 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 163 T C -0.828 173.912 174.700 0.066 0.000 1.013 163 T CA -0.425 61.717 62.100 0.071 0.000 0.990 163 T CB 2.230 71.162 68.868 0.106 0.000 1.023 163 T HN 0.495 nan 8.240 nan 0.000 0.447 164 M N 3.046 122.649 119.600 0.005 0.000 2.484 164 M HA 0.689 5.169 4.480 -0.000 0.000 0.289 164 M C -2.388 173.845 176.300 -0.111 0.000 1.206 164 M CA -0.737 54.543 55.300 -0.034 0.000 0.892 164 M CB 1.750 34.302 32.600 -0.080 0.000 1.712 164 M HN 0.629 nan 8.290 nan 0.000 0.462 165 Y N 2.565 122.819 120.300 -0.076 0.000 2.477 165 Y HA 0.693 5.243 4.550 -0.000 0.000 0.347 165 Y C -1.574 174.358 175.900 0.054 0.000 0.981 165 Y CA -0.349 57.817 58.100 0.109 0.000 1.033 165 Y CB 2.082 40.661 38.460 0.199 0.000 1.245 165 Y HN 0.619 nan 8.280 nan 0.000 0.455 166 Y N 1.339 121.925 120.300 0.477 0.000 2.477 166 Y HA 0.268 4.818 4.550 -0.000 0.000 0.347 166 Y C -0.941 175.182 175.900 0.373 0.000 0.981 166 Y CA -1.506 56.779 58.100 0.308 0.000 1.033 166 Y CB 1.957 40.476 38.460 0.098 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.180 126.578 121.300 0.164 0.000 2.329 167 W HA 0.653 5.313 4.660 -0.000 0.000 0.312 167 W C -1.836 174.710 176.519 0.044 0.000 1.054 167 W CA -1.003 56.425 57.345 0.138 0.000 1.245 167 W CB 1.402 30.907 29.460 0.075 0.000 1.255 167 W HN 0.302 nan 8.180 nan 0.000 0.436 168 V N 9.448 129.065 119.914 -0.496 0.000 2.334 168 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 168 V C -1.593 174.007 176.094 -0.822 0.000 1.040 168 V CA -1.580 60.440 62.300 -0.468 0.000 0.866 168 V CB 0.909 32.579 31.823 -0.256 0.000 1.019 168 V HN 0.365 nan 8.190 nan 0.000 0.468 169 P HA 0.371 nan 4.420 nan 0.000 0.284 169 P C 0.069 177.244 177.300 -0.207 0.000 1.253 169 P CA -0.275 62.637 63.100 -0.313 0.000 0.800 169 P CB 2.441 34.259 31.700 0.196 0.000 0.961 170 L N 1.482 122.638 121.223 -0.111 0.000 2.590 170 L HA 0.317 4.657 4.340 -0.000 0.000 0.181 170 L C 1.386 178.393 176.870 0.228 0.000 1.134 170 L CA 0.120 54.918 54.840 -0.070 0.000 0.850 170 L CB -0.835 41.064 42.059 -0.268 0.000 1.172 170 L HN 0.325 nan 8.230 nan 0.000 0.498 171 A N -0.934 121.999 122.820 0.188 0.000 2.407 171 A HA -0.010 4.310 4.320 -0.000 0.000 0.248 171 A C 0.544 178.319 177.584 0.319 0.000 1.082 171 A CA -0.002 52.172 52.037 0.228 0.000 0.785 171 A CB -0.013 19.079 19.000 0.153 0.000 1.020 171 A HN 0.360 nan 8.150 nan 0.000 0.489 172 Y N 2.218 122.540 120.300 0.037 0.000 2.181 172 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 172 Y C 1.227 177.113 175.900 -0.023 0.000 1.146 172 Y CA 1.737 59.687 58.100 -0.251 0.000 1.164 172 Y CB 0.016 38.333 38.460 -0.238 0.000 0.982 172 Y HN 0.874 nan 8.280 nan 0.000 0.515 173 S N -2.466 113.231 115.700 -0.004 0.000 2.727 173 S HA 0.265 4.735 4.470 -0.000 0.000 0.278 173 S C 0.307 174.910 174.600 0.004 0.000 1.186 173 S CA -0.647 57.505 58.200 -0.080 0.000 0.836 173 S CB 1.098 64.224 63.200 -0.123 0.000 1.186 173 S HN 0.077 nan 8.310 nan 0.000 0.499 174 E N 1.110 121.283 120.200 -0.045 0.000 2.274 174 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 174 E C 1.681 178.274 176.600 -0.012 0.000 0.996 174 E CA 1.823 58.201 56.400 -0.037 0.000 0.840 174 E CB -0.323 29.326 29.700 -0.085 0.000 0.772 174 E HN 0.849 nan 8.360 nan 0.000 0.491 175 T N -2.477 112.079 114.554 0.003 0.000 2.985 175 T HA 0.058 4.408 4.350 -0.000 0.000 0.254 175 T C 0.421 175.142 174.700 0.034 0.000 1.021 175 T CA -0.313 61.794 62.100 0.013 0.000 0.957 175 T CB 0.434 69.306 68.868 0.008 0.000 1.047 175 T HN -0.209 nan 8.240 nan 0.000 0.511 176 D N 1.224 121.667 120.400 0.071 0.000 2.461 176 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 176 D C 0.676 177.024 176.300 0.080 0.000 1.094 176 D CA -0.679 53.373 54.000 0.086 0.000 0.868 176 D CB 0.945 41.860 40.800 0.192 0.000 1.062 176 D HN 0.213 nan 8.370 nan 0.000 0.530 177 L N 2.436 123.677 121.223 0.030 0.000 2.627 177 L HA 0.070 4.410 4.340 -0.000 0.000 0.233 177 L C 0.781 177.653 176.870 0.004 0.000 1.144 177 L CA 0.215 55.073 54.840 0.029 0.000 0.892 177 L CB -0.408 41.657 42.059 0.012 0.000 1.039 177 L HN 0.257 nan 8.230 nan 0.000 0.442 178 T N 0.787 115.307 114.554 -0.057 0.000 2.871 178 T HA 0.226 4.576 4.350 -0.000 0.000 0.296 178 T C 1.247 175.928 174.700 -0.032 0.000 0.998 178 T CA 1.084 63.069 62.100 -0.193 0.000 1.162 178 T CB 0.869 69.395 68.868 -0.570 0.000 0.947 178 T HN 0.638 nan 8.240 nan 0.000 0.536 179 G N 2.127 110.939 108.800 0.020 0.000 2.234 179 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.235 179 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.235 179 G C 0.390 175.402 174.900 0.187 0.000 0.997 179 G CA -0.020 45.200 45.100 0.200 0.000 0.623 179 G HN 1.160 nan 8.290 nan 0.000 0.514 180 A N -0.406 122.480 122.820 0.109 0.000 2.429 180 A HA 0.612 4.932 4.320 -0.000 0.000 0.242 180 A C 0.392 178.018 177.584 0.070 0.000 1.088 180 A CA 0.916 52.992 52.037 0.065 0.000 0.784 180 A CB 0.785 19.811 19.000 0.044 0.000 1.038 180 A HN 1.230 nan 8.150 nan 0.000 0.501 181 V N 1.893 121.826 119.914 0.032 0.000 2.487 181 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 181 V C -0.555 175.567 176.094 0.046 0.000 1.028 181 V CA -0.514 61.822 62.300 0.060 0.000 0.860 181 V CB 1.426 33.282 31.823 0.055 0.000 0.991 181 V HN 0.781 nan 8.190 nan 0.000 0.427 182 L N 5.448 126.704 121.223 0.054 0.000 2.295 182 L HA 0.663 5.003 4.340 -0.000 0.000 0.288 182 L C 0.576 177.473 176.870 0.044 0.000 1.079 182 L CA 0.178 55.039 54.840 0.034 0.000 0.830 182 L CB 0.681 42.762 42.059 0.036 0.000 1.200 182 L HN 0.743 nan 8.230 nan 0.000 0.438 183 A N 4.827 127.663 122.820 0.027 0.000 2.937 183 A HA 0.417 4.737 4.320 -0.000 0.000 0.338 183 A C 0.341 177.933 177.584 0.012 0.000 1.273 183 A CA -0.436 51.619 52.037 0.029 0.000 0.937 183 A CB -0.579 18.439 19.000 0.030 0.000 1.133 183 A HN 0.805 nan 8.150 nan 0.000 0.491 184 N N 0.493 119.212 118.700 0.032 0.000 2.193 184 N HA 0.007 4.747 4.740 -0.000 0.000 0.210 184 N C -0.341 175.195 175.510 0.043 0.000 1.215 184 N CA 0.137 53.212 53.050 0.042 0.000 0.901 184 N CB -0.009 38.526 38.487 0.079 0.000 1.060 184 N HN 0.152 nan 8.380 nan 0.000 0.508 185 V N 3.210 123.147 119.914 0.038 0.000 2.400 185 V HA 0.184 4.304 4.120 -0.000 0.000 0.263 185 V C -2.142 173.965 176.094 0.022 0.000 1.026 185 V CA -0.813 61.506 62.300 0.032 0.000 1.077 185 V CB -0.325 31.517 31.823 0.031 0.000 1.054 185 V HN 0.074 nan 8.190 nan 0.000 0.477 186 P HA 0.406 nan 4.420 nan 0.000 0.271 186 P C 0.588 177.893 177.300 0.009 0.000 1.220 186 P CA 1.188 64.296 63.100 0.013 0.000 0.768 186 P CB 0.717 32.426 31.700 0.014 0.000 0.848 187 Q N -0.221 119.582 119.800 0.004 0.000 2.376 187 Q HA -0.194 4.146 4.340 -0.000 0.000 0.187 187 Q C 0.558 176.555 176.000 -0.004 0.000 0.603 187 Q CA 1.492 57.295 55.803 -0.001 0.000 1.346 187 Q CB -2.875 25.863 28.738 -0.000 0.000 1.243 187 Q HN 0.780 nan 8.270 nan 0.000 0.930 188 S N 0.973 116.673 115.700 -0.000 0.000 2.516 188 S HA 0.600 5.070 4.470 -0.000 0.000 0.268 188 S C 0.079 174.676 174.600 -0.005 0.000 1.251 188 S CA 0.058 58.256 58.200 -0.004 0.000 1.153 188 S CB 0.146 63.350 63.200 0.006 0.000 1.009 188 S HN 0.957 nan 8.310 nan 0.000 0.479 189 K N 1.519 121.908 120.400 -0.018 0.000 2.154 189 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 189 K C -0.172 176.405 176.600 -0.039 0.000 1.008 189 K CA -0.605 55.670 56.287 -0.020 0.000 0.937 189 K CB 0.712 33.196 32.500 -0.027 0.000 1.002 189 K HN 0.591 nan 8.250 nan 0.000 0.469 190 Q N 0.768 120.551 119.800 -0.028 0.000 2.237 190 Q HA 0.309 4.649 4.340 -0.000 0.000 0.219 190 Q C -0.644 175.278 176.000 -0.131 0.000 0.999 190 Q CA -0.831 54.917 55.803 -0.092 0.000 0.959 190 Q CB 1.098 29.864 28.738 0.047 0.000 1.173 190 Q HN 0.569 nan 8.270 nan 0.000 0.527 191 R N 0.566 120.915 120.500 -0.252 0.000 2.522 191 R HA 0.420 4.760 4.340 -0.000 0.000 0.283 191 R C -2.196 173.974 176.300 -0.216 0.000 1.074 191 R CA -0.645 55.352 56.100 -0.172 0.000 0.925 191 R CB 1.001 31.234 30.300 -0.112 0.000 1.205 191 R HN 0.504 nan 8.270 nan 0.000 0.436 192 L N 4.181 125.289 121.223 -0.190 0.000 2.318 192 L HA 0.486 4.826 4.340 -0.000 0.000 0.277 192 L C -0.999 175.760 176.870 -0.186 0.000 1.008 192 L CA -0.196 54.507 54.840 -0.229 0.000 0.846 192 L CB 1.222 43.001 42.059 -0.467 0.000 1.220 192 L HN 0.591 nan 8.230 nan 0.000 0.423 193 K N 5.434 125.749 120.400 -0.141 0.000 2.183 193 K HA 0.621 4.941 4.320 -0.000 0.000 0.274 193 K C -1.521 174.944 176.600 -0.225 0.000 1.009 193 K CA -0.499 55.708 56.287 -0.132 0.000 0.888 193 K CB 0.742 33.208 32.500 -0.056 0.000 1.078 193 K HN 0.689 nan 8.250 nan 0.000 0.459 194 L N 4.271 125.337 121.223 -0.262 0.000 2.349 194 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 194 L C -0.583 176.051 176.870 -0.394 0.000 0.996 194 L CA -0.603 53.950 54.840 -0.479 0.000 0.825 194 L CB 1.919 43.536 42.059 -0.737 0.000 1.243 194 L HN 0.618 nan 8.230 nan 0.000 0.412 195 E N 3.686 123.644 120.200 -0.403 0.000 2.073 195 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 195 E C -1.027 175.417 176.600 -0.261 0.000 0.917 195 E CA -0.444 55.831 56.400 -0.208 0.000 0.757 195 E CB 1.281 30.900 29.700 -0.135 0.000 1.111 195 E HN 0.264 nan 8.360 nan 0.000 0.410 196 F N 1.300 121.253 119.950 0.006 0.000 2.375 196 F HA 0.362 4.889 4.527 0.000 0.000 0.313 196 F C 1.176 177.002 175.800 0.042 0.000 1.176 196 F CA -0.639 57.387 58.000 0.044 0.000 1.142 196 F CB 0.575 39.682 39.000 0.178 0.000 1.275 196 F HN 0.379 nan 8.300 nan 0.000 0.544 197 A N 1.531 124.506 122.820 0.258 0.000 2.386 197 A HA 0.447 4.767 4.320 -0.000 0.000 0.246 197 A C -0.311 177.338 177.584 0.109 0.000 1.089 197 A CA -0.148 51.993 52.037 0.173 0.000 0.790 197 A CB -0.080 19.059 19.000 0.231 0.000 1.042 197 A HN 0.894 nan 8.150 nan 0.000 0.497 198 N N -1.069 117.739 118.700 0.180 0.000 3.316 198 N HA 0.217 4.957 4.740 -0.000 0.000 0.300 198 N C -0.202 175.536 175.510 0.381 0.000 1.567 198 N CA -0.731 52.451 53.050 0.220 0.000 0.821 198 N CB 0.259 38.855 38.487 0.181 0.000 1.748 198 N HN 0.295 nan 8.380 nan 0.000 0.603 199 N N -0.534 118.414 118.700 0.414 0.000 2.520 199 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 199 N C -0.059 175.633 175.510 0.304 0.000 1.068 199 N CA 0.668 53.987 53.050 0.449 0.000 0.911 199 N CB -0.524 38.216 38.487 0.421 0.000 0.961 199 N HN 0.564 nan 8.380 nan 0.000 0.446 200 N N -0.860 117.960 118.700 0.200 0.000 2.356 200 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 200 N C 1.462 177.033 175.510 0.102 0.000 1.075 200 N CA 0.737 53.876 53.050 0.148 0.000 0.889 200 N CB 0.416 38.975 38.487 0.121 0.000 0.999 200 N HN 0.250 nan 8.380 nan 0.000 0.464 201 T N -3.111 111.486 114.554 0.072 0.000 3.000 201 T HA 0.316 4.666 4.350 -0.000 0.000 0.248 201 T C 1.831 176.500 174.700 -0.052 0.000 1.034 201 T CA 0.112 62.236 62.100 0.041 0.000 1.060 201 T CB 0.097 69.008 68.868 0.073 0.000 0.983 201 T HN 0.035 nan 8.240 nan 0.000 0.482 202 A N 0.771 123.451 122.820 -0.234 0.000 2.119 202 A HA 0.431 4.751 4.320 -0.000 0.000 0.216 202 A C 0.312 177.472 177.584 -0.706 0.000 1.152 202 A CA 0.113 51.804 52.037 -0.576 0.000 0.708 202 A CB -0.608 17.831 19.000 -0.935 0.000 0.805 202 A HN 0.601 nan 8.150 nan 0.000 0.460 203 F N -0.504 119.505 119.950 0.099 0.000 2.460 203 F HA 0.629 5.156 4.527 0.000 0.000 0.341 203 F C 0.268 176.102 175.800 0.056 0.000 1.130 203 F CA -0.792 57.249 58.000 0.069 0.000 0.962 203 F CB 1.658 40.678 39.000 0.034 0.000 1.171 203 F HN 0.066 nan 8.300 nan 0.000 0.436 204 A N 2.372 125.310 122.820 0.196 0.000 2.304 204 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 204 A C -0.100 177.542 177.584 0.096 0.000 1.195 204 A CA -0.557 51.548 52.037 0.114 0.000 0.826 204 A CB 0.657 19.692 19.000 0.059 0.000 1.184 204 A HN 0.896 nan 8.150 nan 0.000 0.496 205 A N 1.766 124.630 122.820 0.073 0.000 2.346 205 A HA 0.528 4.848 4.320 -0.000 0.000 0.252 205 A C 0.431 178.032 177.584 0.028 0.000 1.089 205 A CA -0.304 51.760 52.037 0.045 0.000 0.797 205 A CB -0.026 18.998 19.000 0.040 0.000 1.047 205 A HN 1.175 nan 8.150 nan 0.000 0.494 206 V N 1.048 120.969 119.914 0.011 0.000 2.694 206 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 206 V C 1.715 177.813 176.094 0.007 0.000 1.054 206 V CA 1.817 64.120 62.300 0.005 0.000 1.161 206 V CB 0.049 31.868 31.823 -0.007 0.000 0.916 206 V HN 1.965 nan 8.190 nan 0.000 0.490 207 G N 3.208 112.012 108.800 0.006 0.000 2.253 207 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.251 207 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.251 207 G C 0.448 175.352 174.900 0.007 0.000 0.998 207 G CA 0.330 45.432 45.100 0.002 0.000 0.621 207 G HN 1.516 nan 8.290 nan 0.000 0.524 208 A N -0.146 122.684 122.820 0.017 0.000 2.287 208 A HA 0.642 4.962 4.320 -0.000 0.000 0.273 208 A C 0.526 178.126 177.584 0.027 0.000 1.091 208 A CA 0.185 52.236 52.037 0.023 0.000 0.817 208 A CB 0.351 19.372 19.000 0.035 0.000 1.069 208 A HN 0.552 nan 8.150 nan 0.000 0.492 209 N N 1.063 119.783 118.700 0.033 0.000 2.452 209 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 209 N C -1.686 173.846 175.510 0.037 0.000 1.175 209 N CA -1.454 51.630 53.050 0.056 0.000 0.945 209 N CB 1.007 39.529 38.487 0.058 0.000 1.063 209 N HN 0.342 nan 8.380 nan 0.000 0.472 210 P HA -0.027 nan 4.420 nan 0.000 0.255 210 P C 1.578 178.710 177.300 -0.281 0.000 1.248 210 P CA -0.098 62.934 63.100 -0.113 0.000 0.807 210 P CB 0.491 32.103 31.700 -0.145 0.000 1.150 211 L N 1.660 122.724 121.223 -0.265 0.000 2.011 211 L HA -0.211 4.130 4.340 -0.000 0.000 0.225 211 L C 1.818 178.495 176.870 -0.322 0.000 1.084 211 L CA 2.232 56.795 54.840 -0.461 0.000 0.791 211 L CB -0.914 41.094 42.059 -0.085 0.000 0.898 211 L HN -0.088 nan 8.230 nan 0.000 0.440 212 E N -0.137 120.028 120.200 -0.060 0.000 2.474 212 E HA 0.274 4.624 4.350 -0.000 0.000 0.195 212 E C 0.734 177.362 176.600 0.047 0.000 1.039 212 E CA 0.578 57.028 56.400 0.084 0.000 0.881 212 E CB -0.096 29.684 29.700 0.134 0.000 0.970 212 E HN 0.578 nan 8.360 nan 0.000 0.486 213 A N 0.874 123.674 122.820 -0.034 0.000 2.271 213 A HA 0.486 4.806 4.320 -0.000 0.000 0.288 213 A C 1.119 178.671 177.584 -0.052 0.000 1.094 213 A CA -0.433 51.581 52.037 -0.039 0.000 0.828 213 A CB 0.506 19.490 19.000 -0.027 0.000 1.091 213 A HN 0.044 nan 8.150 nan 0.000 0.493 214 I N -1.520 119.013 120.570 -0.060 0.000 2.810 214 I HA 0.114 4.284 4.170 -0.000 0.000 0.262 214 I C -0.348 175.588 176.117 -0.301 0.000 1.131 214 I CA 0.671 61.901 61.300 -0.118 0.000 1.453 214 I CB -0.013 37.979 38.000 -0.014 0.000 1.161 214 I HN 0.586 nan 8.210 nan 0.000 0.444 215 Y N 0.401 120.746 120.300 0.075 0.000 2.499 215 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 215 Y C -0.250 175.716 175.900 0.110 0.000 0.987 215 Y CA -0.721 57.449 58.100 0.116 0.000 1.044 215 Y CB 1.787 40.365 38.460 0.196 0.000 1.245 215 Y HN -0.058 nan 8.280 nan 0.000 0.461 216 Q N 1.519 121.443 119.800 0.207 0.000 2.359 216 Q HA 0.762 5.102 4.340 -0.000 0.000 0.274 216 Q C -1.006 175.049 176.000 0.092 0.000 1.074 216 Q CA -0.631 55.246 55.803 0.122 0.000 0.810 216 Q CB 2.616 31.382 28.738 0.047 0.000 1.342 216 Q HN 0.963 nan 8.270 nan 0.000 0.427 217 G N 0.435 109.265 108.800 0.050 0.000 2.320 217 G HA2 0.372 4.332 3.960 -0.000 0.000 0.297 217 G HA3 0.372 4.332 3.960 -0.000 0.000 0.297 217 G C -0.370 174.499 174.900 -0.052 0.000 1.344 217 G CA -0.133 44.968 45.100 0.001 0.000 0.851 217 G HN 0.696 nan 8.290 nan 0.000 0.567 218 A N -0.883 121.876 122.820 -0.101 0.000 2.172 218 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 218 A C 2.159 179.522 177.584 -0.367 0.000 1.154 218 A CA 2.543 54.474 52.037 -0.177 0.000 0.701 218 A CB -0.375 18.525 19.000 -0.167 0.000 0.789 218 A HN 1.936 nan 8.150 nan 0.000 0.465 219 G N -1.717 106.872 108.800 -0.351 0.000 3.233 219 G HA2 0.339 4.299 3.960 -0.000 0.000 0.234 219 G HA3 0.339 4.299 3.960 -0.000 0.000 0.234 219 G C 1.303 176.101 174.900 -0.168 0.000 1.137 219 G CA 0.836 45.669 45.100 -0.445 0.000 0.763 219 G HN 0.581 nan 8.290 nan 0.000 0.549 220 A N 1.506 124.263 122.820 -0.105 0.000 1.927 220 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 220 A C 2.751 180.318 177.584 -0.029 0.000 1.185 220 A CA 2.327 54.342 52.037 -0.037 0.000 0.639 220 A CB -0.730 18.316 19.000 0.076 0.000 0.820 220 A HN 0.825 nan 8.150 nan 0.000 0.451 221 A N -0.742 122.093 122.820 0.024 0.000 2.024 221 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 221 A C 1.355 178.948 177.584 0.015 0.000 1.164 221 A CA 1.893 53.961 52.037 0.051 0.000 0.643 221 A CB -0.394 18.650 19.000 0.074 0.000 0.806 221 A HN 0.450 nan 8.150 nan 0.000 0.451 222 D N -1.465 118.934 120.400 -0.001 0.000 2.363 222 D HA 0.187 4.827 4.640 -0.000 0.000 0.214 222 D C -0.156 176.026 176.300 -0.196 0.000 1.093 222 D CA -0.129 53.841 54.000 -0.050 0.000 0.837 222 D CB -0.209 40.597 40.800 0.010 0.000 0.948 222 D HN 0.311 nan 8.370 nan 0.000 0.507 223 C N 1.768 120.827 119.300 -0.401 0.000 2.539 223 C HA 0.556 5.016 4.460 -0.000 0.000 0.392 223 C C 0.573 175.096 174.990 -0.777 0.000 1.269 223 C CA -0.543 57.988 59.018 -0.811 0.000 2.250 223 C CB 0.140 26.939 27.740 -1.569 0.000 2.584 223 C HN 0.384 nan 8.230 nan 0.000 0.589 224 E N 0.984 120.837 120.200 -0.578 0.000 2.390 224 E HA 0.484 4.834 4.350 -0.000 0.000 0.280 224 E C -1.702 174.883 176.600 -0.025 0.000 0.992 224 E CA -0.663 55.663 56.400 -0.123 0.000 0.790 224 E CB 0.682 30.375 29.700 -0.011 0.000 1.248 224 E HN 0.425 nan 8.360 nan 0.000 0.447 225 F N 1.728 121.812 119.950 0.223 0.000 2.412 225 F HA 0.176 4.703 4.527 0.000 0.000 0.348 225 F C 1.616 177.442 175.800 0.044 0.000 1.102 225 F CA -0.177 57.910 58.000 0.146 0.000 1.196 225 F CB 1.191 40.262 39.000 0.117 0.000 1.144 225 F HN 0.541 nan 8.300 nan 0.000 0.541 226 E N 1.715 122.032 120.200 0.195 0.000 2.122 226 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 226 E C 0.010 176.646 176.600 0.059 0.000 0.977 226 E CA 0.757 57.211 56.400 0.090 0.000 0.820 226 E CB 0.085 29.810 29.700 0.042 0.000 0.770 226 E HN 0.824 nan 8.360 nan 0.000 0.462 227 E N -0.966 119.262 120.200 0.046 0.000 2.403 227 E HA 0.511 4.861 4.350 -0.000 0.000 0.280 227 E C -1.079 175.362 176.600 -0.266 0.000 1.101 227 E CA -0.539 55.776 56.400 -0.143 0.000 0.856 227 E CB 0.882 30.499 29.700 -0.137 0.000 1.303 227 E HN -0.130 nan 8.360 nan 0.000 0.441 228 I N 0.893 121.052 120.570 -0.685 0.000 2.686 228 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 228 I C -0.994 174.651 176.117 -0.787 0.000 1.114 228 I CA -0.845 59.980 61.300 -0.791 0.000 1.038 228 I CB 2.389 39.634 38.000 -1.258 0.000 1.238 228 I HN 0.531 nan 8.210 nan 0.000 0.420 229 S N 3.826 119.278 115.700 -0.413 0.000 2.536 229 S HA 0.722 5.192 4.470 -0.000 0.000 0.287 229 S C -1.477 173.040 174.600 -0.138 0.000 1.101 229 S CA -0.601 57.425 58.200 -0.290 0.000 0.950 229 S CB 1.965 65.045 63.200 -0.200 0.000 1.056 229 S HN 0.523 nan 8.310 nan 0.000 0.481 230 Y N -1.060 119.144 120.300 -0.161 0.000 2.553 230 Y HA 0.865 5.415 4.550 -0.000 0.000 0.347 230 Y C -0.908 174.959 175.900 -0.055 0.000 1.019 230 Y CA -0.875 57.188 58.100 -0.063 0.000 1.032 230 Y CB 1.180 39.658 38.460 0.030 0.000 1.284 230 Y HN 0.426 nan 8.280 nan 0.000 0.466 231 T N 2.934 117.601 114.554 0.188 0.000 2.928 231 T HA 0.501 4.851 4.350 -0.000 0.000 0.296 231 T C -1.452 173.342 174.700 0.156 0.000 1.000 231 T CA -0.649 61.479 62.100 0.047 0.000 0.989 231 T CB 1.419 70.255 68.868 -0.054 0.000 1.005 231 T HN 0.623 nan 8.240 nan 0.000 0.442 232 V N 4.278 124.265 119.914 0.121 0.000 2.370 232 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 232 V C -1.056 175.079 176.094 0.068 0.000 1.029 232 V CA -0.724 61.682 62.300 0.177 0.000 0.870 232 V CB 0.588 32.518 31.823 0.179 0.000 0.984 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.160 123.640 120.300 0.300 0.000 2.341 233 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 233 Y C 0.329 176.408 175.900 0.298 0.000 1.014 233 Y CA -0.302 57.965 58.100 0.278 0.000 1.111 233 Y CB 1.686 40.306 38.460 0.266 0.000 1.194 233 Y HN 0.565 nan 8.280 nan 0.000 0.462 234 Q N 2.250 122.288 119.800 0.397 0.000 2.290 234 Q HA 0.443 4.783 4.340 -0.000 0.000 0.259 234 Q C -0.923 175.206 176.000 0.214 0.000 0.941 234 Q CA -0.575 55.342 55.803 0.190 0.000 0.912 234 Q CB 1.358 30.237 28.738 0.235 0.000 1.244 234 Q HN 0.655 nan 8.270 nan 0.000 0.441 235 S N 4.212 119.946 115.700 0.056 0.000 2.437 235 S HA 0.647 5.117 4.470 -0.000 0.000 0.305 235 S C -1.377 173.300 174.600 0.128 0.000 1.109 235 S CA -0.348 57.930 58.200 0.130 0.000 1.099 235 S CB 0.269 63.658 63.200 0.315 0.000 1.004 235 S HN 0.573 nan 8.310 nan 0.000 0.475 236 Y N 1.962 122.253 120.300 -0.015 0.000 2.705 236 Y HA 0.704 5.254 4.550 -0.000 0.000 0.332 236 Y C -1.878 174.014 175.900 -0.014 0.000 1.221 236 Y CA -1.563 56.517 58.100 -0.034 0.000 1.059 236 Y CB 0.861 39.296 38.460 -0.043 0.000 1.298 236 Y HN 0.413 nan 8.280 nan 0.000 0.459 237 L N 2.424 123.743 121.223 0.160 0.000 2.313 237 L HA 0.468 4.808 4.340 -0.000 0.000 0.283 237 L C -0.912 176.050 176.870 0.153 0.000 1.013 237 L CA -0.541 54.330 54.840 0.052 0.000 0.816 237 L CB 1.389 43.460 42.059 0.021 0.000 1.236 237 L HN 0.677 nan 8.230 nan 0.000 0.419 238 D N 1.626 122.079 120.400 0.088 0.000 2.494 238 D HA 0.235 4.875 4.640 -0.000 0.000 0.259 238 D C -0.263 176.067 176.300 0.050 0.000 1.109 238 D CA 0.040 54.121 54.000 0.136 0.000 1.040 238 D CB 1.094 41.996 40.800 0.169 0.000 1.175 238 D HN 0.310 nan 8.370 nan 0.000 0.584 239 Q N -0.053 119.781 119.800 0.057 0.000 2.452 239 Q HA -0.179 4.161 4.340 -0.000 0.000 0.318 239 Q C -0.541 175.467 176.000 0.014 0.000 1.386 239 Q CA 0.399 56.229 55.803 0.045 0.000 0.872 239 Q CB -1.939 26.822 28.738 0.038 0.000 1.151 239 Q HN 0.453 nan 8.270 nan 0.000 0.417 240 L N 1.997 123.191 121.223 -0.049 0.000 2.490 240 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 240 L C -1.049 175.809 176.870 -0.021 0.000 1.201 240 L CA -1.167 53.582 54.840 -0.152 0.000 0.869 240 L CB -0.189 41.565 42.059 -0.508 0.000 1.123 240 L HN 0.027 nan 8.230 nan 0.000 0.484 241 P HA 0.131 nan 4.420 nan 0.000 0.271 241 P C -0.832 176.585 177.300 0.194 0.000 1.216 241 P CA -0.170 62.981 63.100 0.085 0.000 0.771 241 P CB 1.337 33.063 31.700 0.044 0.000 0.864 242 V N 2.488 122.516 119.914 0.189 0.000 2.667 242 V HA 0.768 4.888 4.120 -0.000 0.000 0.308 242 V C 0.903 177.052 176.094 0.091 0.000 1.048 242 V CA -0.228 62.181 62.300 0.182 0.000 0.928 242 V CB 1.683 33.574 31.823 0.113 0.000 1.004 242 V HN 0.890 nan 8.190 nan 0.000 0.444 243 G N 1.230 110.072 108.800 0.070 0.000 3.251 243 G HA2 0.552 4.512 3.960 -0.000 0.000 0.248 243 G HA3 0.552 4.512 3.960 -0.000 0.000 0.248 243 G C 0.572 175.485 174.900 0.021 0.000 1.320 243 G CA 0.458 45.583 45.100 0.042 0.000 0.982 243 G HN 0.730 nan 8.290 nan 0.000 0.575 244 Q N -1.865 117.945 119.800 0.016 0.000 2.084 244 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 244 Q C 2.129 178.131 176.000 0.003 0.000 0.978 244 Q CA 2.414 58.222 55.803 0.007 0.000 0.844 244 Q CB -1.607 27.136 28.738 0.008 0.000 0.898 244 Q HN 1.294 nan 8.270 nan 0.000 0.426 245 N N -0.396 118.310 118.700 0.010 0.000 2.313 245 N HA 0.479 5.219 4.740 -0.000 0.000 0.207 245 N C 1.293 176.805 175.510 0.004 0.000 1.141 245 N CA 0.974 54.028 53.050 0.007 0.000 0.830 245 N CB -0.192 38.305 38.487 0.015 0.000 1.008 245 N HN 1.447 nan 8.380 nan 0.000 0.481 246 G N -0.567 108.230 108.800 -0.006 0.000 2.484 246 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 246 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 246 G C -0.334 174.600 174.900 0.056 0.000 1.250 246 G CA -0.407 44.669 45.100 -0.041 0.000 0.926 246 G HN 0.573 nan 8.290 nan 0.000 0.581 247 Y N 0.614 120.922 120.300 0.013 0.000 2.729 247 Y HA 0.238 4.788 4.550 0.000 0.000 0.331 247 Y C 1.520 177.428 175.900 0.013 0.000 1.208 247 Y CA -0.170 57.939 58.100 0.015 0.000 1.521 247 Y CB 0.131 38.602 38.460 0.018 0.000 1.233 247 Y HN 0.313 nan 8.280 nan 0.000 0.539 248 I N 6.697 127.380 120.570 0.189 0.000 2.379 248 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 248 I C -0.551 175.596 176.117 0.050 0.000 1.063 248 I CA 0.204 61.558 61.300 0.090 0.000 1.351 248 I CB 0.199 38.237 38.000 0.063 0.000 1.410 248 I HN 0.379 nan 8.210 nan 0.000 0.505 249 L N 8.562 129.810 121.223 0.042 0.000 2.455 249 L HA 0.461 4.801 4.340 -0.000 0.000 0.264 249 L C -2.518 174.359 176.870 0.011 0.000 0.968 249 L CA -1.823 53.026 54.840 0.015 0.000 0.827 249 L CB 2.527 44.600 42.059 0.023 0.000 1.317 249 L HN 0.354 nan 8.230 nan 0.000 0.407 250 P HA 0.161 nan 4.420 nan 0.000 0.277 250 P C 0.638 177.933 177.300 -0.008 0.000 1.354 250 P CA -0.205 62.890 63.100 -0.009 0.000 0.891 250 P CB 0.703 32.391 31.700 -0.020 0.000 1.058 251 L N 2.893 124.115 121.223 -0.002 0.000 2.131 251 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 251 L C 2.380 179.244 176.870 -0.010 0.000 1.092 251 L CA 1.263 56.105 54.840 0.002 0.000 0.759 251 L CB -0.566 41.498 42.059 0.008 0.000 0.903 251 L HN 0.282 nan 8.230 nan 0.000 0.435 252 I N -0.350 120.203 120.570 -0.028 0.000 2.286 252 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 252 I C 2.058 178.132 176.117 -0.072 0.000 1.104 252 I CA 0.968 62.238 61.300 -0.049 0.000 1.397 252 I CB -0.372 37.589 38.000 -0.064 0.000 1.072 252 I HN 0.195 nan 8.210 nan 0.000 0.417 253 D N 1.286 121.642 120.400 -0.074 0.000 2.092 253 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 253 D C 2.180 178.456 176.300 -0.039 0.000 0.994 253 D CA 1.420 55.369 54.000 -0.085 0.000 0.828 253 D CB -0.331 40.434 40.800 -0.059 0.000 0.963 253 D HN 0.266 nan 8.370 nan 0.000 0.450 254 L N 0.320 121.538 121.223 -0.008 0.000 2.551 254 L HA -0.000 4.340 4.340 -0.000 0.000 0.228 254 L C 1.577 178.471 176.870 0.041 0.000 1.153 254 L CA 0.672 55.528 54.840 0.027 0.000 0.851 254 L CB -0.197 41.879 42.059 0.028 0.000 0.959 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 S N -3.088 112.621 115.700 0.014 0.000 2.593 255 S HA 0.168 4.638 4.470 -0.000 0.000 0.236 255 S C 0.507 175.107 174.600 0.001 0.000 0.991 255 S CA -0.547 57.665 58.200 0.020 0.000 0.963 255 S CB 0.162 63.369 63.200 0.013 0.000 0.865 255 S HN 0.086 nan 8.310 nan 0.000 0.488 256 T N 2.822 117.365 114.554 -0.019 0.000 2.855 256 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 256 T C -0.570 174.127 174.700 -0.006 0.000 1.007 256 T CA -0.601 61.470 62.100 -0.049 0.000 1.009 256 T CB 1.345 70.110 68.868 -0.171 0.000 0.983 256 T HN 0.259 nan 8.240 nan 0.000 0.455 257 L N 3.248 124.466 121.223 -0.009 0.000 2.289 257 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 257 L C -0.926 176.026 176.870 0.136 0.000 1.049 257 L CA -1.044 53.767 54.840 -0.049 0.000 0.804 257 L CB 0.625 42.554 42.059 -0.217 0.000 1.195 257 L HN 0.624 nan 8.230 nan 0.000 0.428 258 Y N 4.521 124.866 120.300 0.076 0.000 2.402 258 Y HA 0.471 5.021 4.550 -0.000 0.000 0.332 258 Y C -0.848 174.997 175.900 -0.091 0.000 0.960 258 Y CA -1.238 56.964 58.100 0.170 0.000 1.228 258 Y CB 0.583 39.272 38.460 0.383 0.000 1.120 258 Y HN 0.523 nan 8.280 nan 0.000 0.491 259 N N 5.894 124.165 118.700 -0.716 0.000 2.265 259 N HA 0.568 5.308 4.740 -0.000 0.000 0.300 259 N C -1.527 173.471 175.510 -0.853 0.000 1.148 259 N CA -0.648 51.900 53.050 -0.837 0.000 0.772 259 N CB 2.376 40.347 38.487 -0.861 0.000 1.434 259 N HN 0.556 nan 8.380 nan 0.000 0.481 260 L N 0.586 121.511 121.223 -0.496 0.000 2.346 260 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 260 L C -0.004 176.859 176.870 -0.011 0.000 1.006 260 L CA -0.548 54.177 54.840 -0.191 0.000 0.817 260 L CB 1.698 43.611 42.059 -0.243 0.000 1.272 260 L HN 0.387 nan 8.230 nan 0.000 0.421 261 E N 2.454 122.788 120.200 0.224 0.000 2.413 261 E HA 0.381 4.731 4.350 -0.000 0.000 0.277 261 E C -1.481 175.218 176.600 0.164 0.000 0.958 261 E CA -0.851 55.678 56.400 0.213 0.000 0.779 261 E CB 3.145 33.044 29.700 0.332 0.000 1.278 261 E HN 0.671 nan 8.360 nan 0.000 0.456 262 N N -0.049 118.681 118.700 0.049 0.000 2.405 262 N HA 0.535 5.275 4.740 -0.000 0.000 0.285 262 N C -1.141 174.406 175.510 0.061 0.000 1.262 262 N CA -0.578 52.429 53.050 -0.072 0.000 0.773 262 N CB 2.011 40.339 38.487 -0.265 0.000 1.490 262 N HN 0.492 nan 8.380 nan 0.000 0.486 263 S N -1.377 114.367 115.700 0.073 0.000 2.656 263 S HA 0.888 5.358 4.470 -0.000 0.000 0.273 263 S C -1.553 173.122 174.600 0.124 0.000 1.168 263 S CA -0.881 57.391 58.200 0.120 0.000 0.817 263 S CB 1.259 64.561 63.200 0.170 0.000 1.146 263 S HN 1.091 nan 8.310 nan 0.000 0.475 264 A N 1.001 123.898 122.820 0.128 0.000 2.414 264 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 264 A C -1.339 176.328 177.584 0.138 0.000 1.054 264 A CA -0.740 51.379 52.037 0.138 0.000 0.724 264 A CB 1.572 20.653 19.000 0.135 0.000 1.267 264 A HN 0.775 nan 8.150 nan 0.000 0.418 265 Q N 0.622 120.525 119.800 0.171 0.000 2.359 265 Q HA 0.788 5.128 4.340 -0.000 0.000 0.274 265 Q C -0.670 175.475 176.000 0.241 0.000 1.074 265 Q CA -0.589 55.357 55.803 0.240 0.000 0.810 265 Q CB 2.032 30.970 28.738 0.333 0.000 1.342 265 Q HN 1.197 nan 8.270 nan 0.000 0.427 266 A N -0.340 122.620 122.820 0.234 0.000 2.486 266 A HA 0.932 5.252 4.320 -0.000 0.000 0.289 266 A C 0.347 178.028 177.584 0.161 0.000 1.176 266 A CA -0.285 51.797 52.037 0.074 0.000 0.757 266 A CB 1.430 20.456 19.000 0.043 0.000 1.337 266 A HN 1.408 nan 8.150 nan 0.000 0.423 267 G N -1.072 107.728 108.800 -0.001 0.000 2.151 267 G HA2 0.011 3.971 3.960 -0.000 0.000 0.156 267 G HA3 0.011 3.971 3.960 -0.000 0.000 0.156 267 G C -0.425 174.486 174.900 0.018 0.000 1.017 267 G CA -0.032 45.128 45.100 0.100 0.000 0.686 267 G HN 0.753 nan 8.290 nan 0.000 0.503 268 L N 1.483 122.515 121.223 -0.319 0.000 2.395 268 L HA 0.779 5.119 4.340 -0.000 0.000 0.269 268 L C 0.975 177.770 176.870 -0.126 0.000 1.133 268 L CA 0.512 55.135 54.840 -0.362 0.000 0.812 268 L CB 1.670 43.372 42.059 -0.595 0.000 1.125 268 L HN 0.458 nan 8.230 nan 0.000 0.452 269 T N -0.106 114.403 114.554 -0.075 0.000 2.952 269 T HA 0.544 4.894 4.350 -0.000 0.000 0.305 269 T C -2.857 171.813 174.700 -0.049 0.000 1.064 269 T CA -2.231 59.844 62.100 -0.041 0.000 1.008 269 T CB 1.912 70.773 68.868 -0.011 0.000 1.078 269 T HN 0.163 nan 8.240 nan 0.000 0.459 270 P HA 0.120 nan 4.420 nan 0.000 0.261 270 P C 0.291 177.563 177.300 -0.047 0.000 1.173 270 P CA 0.563 63.638 63.100 -0.042 0.000 0.760 270 P CB 0.074 31.759 31.700 -0.025 0.000 0.783 271 N N -0.987 117.671 118.700 -0.070 0.000 2.778 271 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 271 N C -0.576 174.897 175.510 -0.062 0.000 1.069 271 N CA 0.753 53.762 53.050 -0.068 0.000 0.831 271 N CB -1.639 36.830 38.487 -0.029 0.000 1.142 271 N HN 0.194 nan 8.380 nan 0.000 0.573 272 V N 1.152 121.026 119.914 -0.065 0.000 2.459 272 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 272 V C 0.126 176.190 176.094 -0.050 0.000 1.029 272 V CA -0.813 61.466 62.300 -0.035 0.000 0.874 272 V CB 2.081 33.901 31.823 -0.005 0.000 0.985 272 V HN -0.048 nan 8.190 nan 0.000 0.438 273 D N 3.398 123.778 120.400 -0.033 0.000 2.434 273 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 273 D C -0.541 175.770 176.300 0.019 0.000 1.185 273 D CA 0.495 54.472 54.000 -0.038 0.000 0.886 273 D CB 0.395 41.195 40.800 0.000 0.000 1.148 273 D HN 0.347 nan 8.370 nan 0.000 0.483 274 F N 3.631 123.487 119.950 -0.156 0.000 2.385 274 F HA 0.328 4.855 4.527 0.000 0.000 0.360 274 F C -0.710 175.032 175.800 -0.096 0.000 1.122 274 F CA -0.781 57.143 58.000 -0.127 0.000 1.090 274 F CB 0.782 39.678 39.000 -0.173 0.000 1.150 274 F HN 0.001 nan 8.300 nan 0.000 0.472 275 V N 6.940 126.560 119.914 -0.489 0.000 2.417 275 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 275 V C -0.597 175.240 176.094 -0.429 0.000 1.024 275 V CA -0.907 61.192 62.300 -0.335 0.000 0.861 275 V CB 1.426 33.135 31.823 -0.190 0.000 0.985 275 V HN 0.495 nan 8.190 nan 0.000 0.436 276 V N 5.101 124.865 119.914 -0.250 0.000 2.328 276 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 276 V C 0.109 176.075 176.094 -0.213 0.000 1.021 276 V CA -0.706 61.460 62.300 -0.222 0.000 0.838 276 V CB 1.274 33.032 31.823 -0.108 0.000 0.999 276 V HN 0.815 nan 8.190 nan 0.000 0.447 277 Q N 3.016 122.700 119.800 -0.193 0.000 2.352 277 Q HA 0.277 4.617 4.340 -0.000 0.000 0.260 277 Q C -0.821 175.023 176.000 -0.259 0.000 0.976 277 Q CA 0.117 55.826 55.803 -0.156 0.000 0.881 277 Q CB 1.020 29.696 28.738 -0.103 0.000 1.235 277 Q HN 0.633 nan 8.270 nan 0.000 0.419 278 Y N 0.072 120.256 120.300 -0.193 0.000 2.304 278 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 278 Y C 0.736 176.527 175.900 -0.182 0.000 1.123 278 Y CA -0.392 57.481 58.100 -0.378 0.000 1.218 278 Y CB 1.034 39.204 38.460 -0.484 0.000 1.207 278 Y HN 0.644 nan 8.280 nan 0.000 0.495 279 A N 3.027 125.862 122.820 0.025 0.000 2.313 279 A HA 0.310 4.630 4.320 -0.000 0.000 0.261 279 A C -0.147 177.414 177.584 -0.038 0.000 1.090 279 A CA -0.798 51.193 52.037 -0.076 0.000 0.807 279 A CB -0.010 18.823 19.000 -0.279 0.000 1.055 279 A HN 0.875 nan 8.150 nan 0.000 0.492 280 N N -0.682 117.927 118.700 -0.152 0.000 2.408 280 N HA 0.534 5.274 4.740 -0.000 0.000 0.260 280 N C 0.546 175.937 175.510 -0.199 0.000 1.242 280 N CA -0.139 52.819 53.050 -0.155 0.000 0.959 280 N CB 0.503 38.893 38.487 -0.162 0.000 1.201 280 N HN 0.730 nan 8.380 nan 0.000 0.511 281 L N -4.086 117.059 121.223 -0.131 0.000 3.271 281 L HA -0.299 4.041 4.340 -0.000 0.000 0.385 281 L C -0.304 176.777 176.870 0.352 0.000 0.696 281 L CA 1.324 56.211 54.840 0.078 0.000 3.118 281 L CB -1.366 40.699 42.059 0.010 0.000 0.639 281 L HN 0.628 nan 8.230 nan 0.000 0.752 282 Y N 1.299 121.587 120.300 -0.020 0.000 2.346 282 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 282 Y C 1.031 176.911 175.900 -0.033 0.000 1.178 282 Y CA -0.634 57.324 58.100 -0.237 0.000 1.331 282 Y CB 0.504 38.380 38.460 -0.973 0.000 1.253 282 Y HN 0.060 nan 8.280 nan 0.000 0.529 283 R N 3.563 124.153 120.500 0.151 0.000 2.247 283 R HA 0.215 4.555 4.340 -0.000 0.000 0.329 283 R C -1.713 174.632 176.300 0.075 0.000 1.014 283 R CA -0.602 55.593 56.100 0.158 0.000 0.907 283 R CB 0.368 30.707 30.300 0.064 0.000 1.146 283 R HN 0.535 nan 8.270 nan 0.000 0.499 284 Y N 3.237 123.645 120.300 0.180 0.000 2.436 284 Y HA 0.046 4.596 4.550 -0.000 0.000 0.343 284 Y C 1.386 177.347 175.900 0.102 0.000 1.008 284 Y CA -0.267 57.951 58.100 0.197 0.000 1.241 284 Y CB 0.638 39.232 38.460 0.225 0.000 1.153 284 Y HN 0.464 nan 8.280 nan 0.000 0.521 285 L N 1.898 123.241 121.223 0.199 0.000 2.162 285 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 285 L C 0.759 177.741 176.870 0.187 0.000 1.086 285 L CA 0.613 55.510 54.840 0.096 0.000 0.778 285 L CB -0.116 41.919 42.059 -0.040 0.000 0.928 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 S N -1.992 113.883 115.700 0.291 0.000 2.570 286 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 286 S C -0.622 174.176 174.600 0.330 0.000 1.149 286 S CA -0.679 57.664 58.200 0.239 0.000 0.837 286 S CB 2.363 65.749 63.200 0.311 0.000 1.124 286 S HN -0.071 nan 8.310 nan 0.000 0.465 287 T N 1.938 116.599 114.554 0.178 0.000 2.916 287 T HA 0.612 4.962 4.350 -0.000 0.000 0.298 287 T C -0.953 173.727 174.700 -0.034 0.000 1.031 287 T CA -0.398 61.764 62.100 0.105 0.000 0.993 287 T CB 0.906 69.882 68.868 0.180 0.000 1.045 287 T HN 0.660 nan 8.240 nan 0.000 0.454 288 I N 2.233 122.720 120.570 -0.139 0.000 2.509 288 I HA 0.723 4.893 4.170 -0.000 0.000 0.293 288 I C -0.351 175.621 176.117 -0.241 0.000 1.020 288 I CA -0.930 60.329 61.300 -0.068 0.000 1.088 288 I CB 1.751 39.812 38.000 0.102 0.000 1.267 288 I HN 0.734 nan 8.210 nan 0.000 0.430 289 A N 6.249 128.980 122.820 -0.148 0.000 2.335 289 A HA 0.754 5.074 4.320 -0.000 0.000 0.304 289 A C -1.142 176.520 177.584 0.129 0.000 1.118 289 A CA -0.475 51.489 52.037 -0.121 0.000 0.757 289 A CB 1.353 20.190 19.000 -0.271 0.000 1.188 289 A HN 0.392 nan 8.150 nan 0.000 0.460 290 V N 3.338 123.344 119.914 0.154 0.000 2.357 290 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 290 V C -0.696 175.581 176.094 0.305 0.000 1.018 290 V CA -0.392 62.044 62.300 0.227 0.000 0.841 290 V CB 1.193 33.098 31.823 0.137 0.000 0.991 290 V HN 0.782 nan 8.190 nan 0.000 0.437 291 F N 5.287 125.329 119.950 0.152 0.000 2.406 291 F HA 0.369 4.896 4.527 0.000 0.000 0.358 291 F C 0.458 176.148 175.800 -0.183 0.000 1.161 291 F CA -1.794 56.213 58.000 0.011 0.000 1.185 291 F CB 0.175 39.203 39.000 0.046 0.000 1.421 291 F HN 0.600 nan 8.300 nan 0.000 0.576 292 D N 4.252 124.635 120.400 -0.029 0.000 2.435 292 D HA -0.029 4.611 4.640 -0.000 0.000 0.230 292 D C -0.086 175.876 176.300 -0.563 0.000 1.215 292 D CA 0.086 53.759 54.000 -0.546 0.000 0.947 292 D CB -0.321 40.398 40.800 -0.134 0.000 1.048 292 D HN 0.273 nan 8.370 nan 0.000 0.512 293 N N 2.827 120.943 118.700 -0.973 0.000 3.050 293 N HA 0.191 4.931 4.740 -0.000 0.000 0.289 293 N C 0.733 175.933 175.510 -0.518 0.000 1.209 293 N CA 0.411 52.938 53.050 -0.873 0.000 1.154 293 N CB -0.433 37.335 38.487 -1.198 0.000 1.444 293 N HN 0.608 nan 8.380 nan 0.000 0.529 294 G N 0.989 109.584 108.800 -0.342 0.000 2.323 294 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.292 294 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.292 294 G C 0.982 175.750 174.900 -0.221 0.000 1.040 294 G CA 0.569 45.538 45.100 -0.219 0.000 0.942 294 G HN 1.106 nan 8.290 nan 0.000 0.506 295 G N -2.332 106.291 108.800 -0.296 0.000 2.217 295 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.246 295 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.246 295 G C 0.477 175.245 174.900 -0.220 0.000 0.990 295 G CA 0.644 45.645 45.100 -0.165 0.000 0.627 295 G HN 1.742 nan 8.290 nan 0.000 0.522 296 S N 0.266 115.704 115.700 -0.437 0.000 2.508 296 S HA 0.761 5.231 4.470 -0.000 0.000 0.284 296 S C -0.808 173.381 174.600 -0.684 0.000 1.192 296 S CA -0.294 57.695 58.200 -0.352 0.000 1.070 296 S CB 0.881 63.908 63.200 -0.288 0.000 1.004 296 S HN 0.308 nan 8.310 nan 0.000 0.493 297 F N 2.902 122.746 119.950 -0.177 0.000 2.445 297 F HA 0.442 4.969 4.527 -0.000 0.000 0.348 297 F C 0.455 176.194 175.800 -0.103 0.000 1.125 297 F CA -0.850 57.055 58.000 -0.158 0.000 0.983 297 F CB 1.204 40.113 39.000 -0.153 0.000 1.198 297 F HN 0.389 nan 8.300 nan 0.000 0.436 298 N N 1.426 120.123 118.700 -0.004 0.000 2.384 298 N HA 0.502 5.242 4.740 -0.000 0.000 0.301 298 N C -0.493 175.083 175.510 0.110 0.000 1.133 298 N CA -0.706 52.362 53.050 0.030 0.000 0.853 298 N CB 2.236 40.706 38.487 -0.030 0.000 1.241 298 N HN 0.574 nan 8.380 nan 0.000 0.502 299 A N 0.610 123.492 122.820 0.103 0.000 3.063 299 A HA 0.462 4.782 4.320 -0.000 0.000 0.263 299 A C 1.352 179.045 177.584 0.180 0.000 1.736 299 A CA 0.338 52.454 52.037 0.131 0.000 1.408 299 A CB -1.424 17.634 19.000 0.095 0.000 1.108 299 A HN 0.915 nan 8.150 nan 0.000 0.621 300 G N 1.073 110.044 108.800 0.284 0.000 2.302 300 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.263 300 G C 1.359 176.348 174.900 0.148 0.000 0.995 300 G CA 1.553 46.816 45.100 0.273 0.000 0.622 300 G HN 1.558 nan 8.290 nan 0.000 0.538 301 T N -0.628 113.993 114.554 0.111 0.000 2.977 301 T HA 0.044 4.394 4.350 -0.000 0.000 0.271 301 T C 1.478 176.210 174.700 0.052 0.000 1.105 301 T CA 1.875 64.016 62.100 0.068 0.000 1.116 301 T CB -0.241 68.654 68.868 0.046 0.000 0.878 301 T HN 0.624 nan 8.240 nan 0.000 0.509 302 D N 0.323 120.767 120.400 0.072 0.000 2.368 302 D HA 0.255 4.895 4.640 -0.000 0.000 0.218 302 D C 0.147 176.532 176.300 0.141 0.000 1.112 302 D CA -0.495 53.556 54.000 0.084 0.000 0.834 302 D CB -0.305 40.509 40.800 0.024 0.000 0.953 302 D HN 0.478 nan 8.370 nan 0.000 0.505 303 I N 0.466 121.073 120.570 0.061 0.000 2.545 303 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 303 I C 0.619 176.684 176.117 -0.086 0.000 1.040 303 I CA -0.863 60.400 61.300 -0.062 0.000 1.068 303 I CB 2.140 40.040 38.000 -0.166 0.000 1.251 303 I HN -0.269 nan 8.210 nan 0.000 0.424 304 N N 3.895 122.495 118.700 -0.166 0.000 2.197 304 N HA -0.002 4.738 4.740 -0.000 0.000 0.184 304 N C -0.569 174.946 175.510 0.009 0.000 1.030 304 N CA 1.405 54.402 53.050 -0.088 0.000 0.851 304 N CB 0.247 38.642 38.487 -0.152 0.000 1.003 304 N HN 0.629 nan 8.380 nan 0.000 0.430 305 Y N -1.977 118.245 120.300 -0.130 0.000 2.741 305 Y HA 0.630 5.180 4.550 -0.000 0.000 0.339 305 Y C -1.791 173.937 175.900 -0.286 0.000 1.226 305 Y CA -1.441 56.566 58.100 -0.154 0.000 1.072 305 Y CB 0.477 38.888 38.460 -0.083 0.000 1.331 305 Y HN -0.276 nan 8.280 nan 0.000 0.453 306 L N 1.638 122.804 121.223 -0.094 0.000 2.333 306 L HA 0.923 5.263 4.340 -0.000 0.000 0.263 306 L C -0.100 176.653 176.870 -0.195 0.000 1.014 306 L CA -0.546 54.002 54.840 -0.485 0.000 0.820 306 L CB 2.215 43.491 42.059 -1.305 0.000 1.352 306 L HN 0.891 nan 8.230 nan 0.000 0.421 307 S N -0.168 115.318 115.700 -0.356 0.000 2.636 307 S HA 0.588 5.058 4.470 -0.000 0.000 0.268 307 S C -2.078 172.392 174.600 -0.217 0.000 1.159 307 S CA -0.616 57.549 58.200 -0.058 0.000 0.815 307 S CB 1.609 64.816 63.200 0.011 0.000 1.130 307 S HN 0.578 nan 8.310 nan 0.000 0.471 308 Q N 1.070 120.868 119.800 -0.003 0.000 2.304 308 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 308 Q C -1.108 174.917 176.000 0.042 0.000 1.035 308 Q CA -0.684 55.150 55.803 0.052 0.000 0.781 308 Q CB 2.207 31.033 28.738 0.147 0.000 1.261 308 Q HN 0.665 nan 8.270 nan 0.000 0.444 309 R N -0.640 119.890 120.500 0.050 0.000 2.604 309 R HA 0.439 4.779 4.340 -0.000 0.000 0.281 309 R C -0.343 175.978 176.300 0.035 0.000 1.020 309 R CA -0.707 55.410 56.100 0.028 0.000 0.899 309 R CB 0.980 31.286 30.300 0.009 0.000 1.205 309 R HN 0.503 nan 8.270 nan 0.000 0.450 310 T N 0.687 115.251 114.554 0.017 0.000 3.418 310 T HA 0.447 4.797 4.350 -0.000 0.000 0.239 310 T C 0.982 175.685 174.700 0.005 0.000 0.905 310 T CA 0.109 62.216 62.100 0.012 0.000 0.929 310 T CB -0.526 68.344 68.868 0.003 0.000 1.121 310 T HN 1.087 nan 8.240 nan 0.000 0.608 311 A N 1.498 124.322 122.820 0.006 0.000 5.821 311 A HA -0.066 4.254 4.320 -0.000 0.000 0.282 311 A C 1.527 179.107 177.584 -0.006 0.000 2.032 311 A CA 1.755 53.790 52.037 -0.003 0.000 0.715 311 A CB -2.354 16.642 19.000 -0.007 0.000 1.178 311 A HN 2.329 nan 8.150 nan 0.000 0.370 312 N N -2.437 116.258 118.700 -0.009 0.000 2.677 312 N HA 0.425 5.165 4.740 -0.000 0.000 0.249 312 N C 1.305 176.809 175.510 -0.009 0.000 1.073 312 N CA 2.172 55.217 53.050 -0.009 0.000 0.737 312 N CB -2.256 36.225 38.487 -0.009 0.000 0.999 312 N HN 2.687 nan 8.380 nan 0.000 0.543 313 F N -2.176 117.769 119.950 -0.009 0.000 2.694 313 F HA 0.139 4.666 4.527 -0.000 0.000 0.215 313 F C 0.815 176.606 175.800 -0.013 0.000 1.032 313 F CA 1.543 59.537 58.000 -0.011 0.000 0.871 313 F CB -1.729 37.264 39.000 -0.011 0.000 0.776 313 F HN 1.960 nan 8.300 nan 0.000 0.850 314 S N 1.418 117.111 115.700 -0.012 0.000 2.721 314 S HA 0.480 4.950 4.470 -0.000 0.000 0.264 314 S C -0.925 173.669 174.600 -0.011 0.000 1.161 314 S CA -0.288 57.904 58.200 -0.013 0.000 1.113 314 S CB 0.641 63.836 63.200 -0.009 0.000 1.079 314 S HN 0.578 nan 8.310 nan 0.000 0.479 315 D N 2.796 123.183 120.400 -0.021 0.000 2.256 315 D HA 0.238 4.878 4.640 -0.000 0.000 0.250 315 D C 1.206 177.499 176.300 -0.012 0.000 1.093 315 D CA -0.059 53.931 54.000 -0.018 0.000 0.882 315 D CB 1.889 42.663 40.800 -0.043 0.000 1.185 315 D HN 0.659 nan 8.370 nan 0.000 0.437 316 T N -1.061 113.494 114.554 0.002 0.000 3.022 316 T HA 0.060 4.410 4.350 -0.000 0.000 0.250 316 T C 0.929 175.629 174.700 -0.000 0.000 1.060 316 T CA -0.278 61.822 62.100 -0.001 0.000 1.013 316 T CB 0.279 69.148 68.868 0.003 0.000 0.982 316 T HN 0.588 nan 8.240 nan 0.000 0.508 317 R N 0.422 120.934 120.500 0.020 0.000 2.714 317 R HA 0.311 4.651 4.340 -0.000 0.000 0.214 317 R C -0.845 175.523 176.300 0.113 0.000 1.474 317 R CA -0.653 55.467 56.100 0.034 0.000 1.435 317 R CB -0.321 29.969 30.300 -0.018 0.000 1.517 317 R HN 0.084 nan 8.270 nan 0.000 0.748 318 K N 2.881 123.305 120.400 0.040 0.000 2.338 318 K HA 0.282 4.602 4.320 -0.000 0.000 0.290 318 K C -0.960 175.662 176.600 0.037 0.000 1.069 318 K CA -0.102 56.185 56.287 0.001 0.000 0.941 318 K CB 0.466 32.860 32.500 -0.177 0.000 1.023 318 K HN 0.443 nan 8.250 nan 0.000 0.477 319 L N 3.282 124.617 121.223 0.187 0.000 2.371 319 L HA 0.341 4.681 4.340 -0.000 0.000 0.262 319 L C -0.431 176.575 176.870 0.227 0.000 1.006 319 L CA -1.376 53.592 54.840 0.213 0.000 0.818 319 L CB 2.035 44.288 42.059 0.324 0.000 1.354 319 L HN 0.736 nan 8.230 nan 0.000 0.415 320 D N 0.344 120.850 120.400 0.176 0.000 2.368 320 D HA 0.149 4.789 4.640 -0.000 0.000 0.240 320 D C -2.108 174.305 176.300 0.190 0.000 1.169 320 D CA -1.207 52.889 54.000 0.160 0.000 0.906 320 D CB 0.666 41.539 40.800 0.123 0.000 1.187 320 D HN 0.196 nan 8.370 nan 0.000 0.435 321 P HA -0.217 nan 4.420 nan 0.000 0.216 321 P C 1.130 178.605 177.300 0.291 0.000 1.150 321 P CA 1.531 64.736 63.100 0.175 0.000 0.843 321 P CB 0.090 31.860 31.700 0.117 0.000 0.787 322 K N -1.075 119.456 120.400 0.217 0.000 2.097 322 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 322 K C 1.736 178.461 176.600 0.209 0.000 1.050 322 K CA 1.525 57.934 56.287 0.202 0.000 0.938 322 K CB -0.398 32.186 32.500 0.141 0.000 0.718 322 K HN 0.031 nan 8.250 nan 0.000 0.442 323 T N 0.337 115.013 114.554 0.203 0.000 2.904 323 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 323 T C 1.115 175.947 174.700 0.221 0.000 1.059 323 T CA 0.774 62.978 62.100 0.172 0.000 1.137 323 T CB -0.200 68.749 68.868 0.136 0.000 0.879 323 T HN 0.437 nan 8.240 nan 0.000 0.467 324 W N 2.247 123.620 121.300 0.121 0.000 2.358 324 W HA -0.068 4.591 4.660 -0.000 0.000 0.303 324 W C 2.444 179.087 176.519 0.206 0.000 1.208 324 W CA 1.252 58.691 57.345 0.157 0.000 1.274 324 W CB -0.611 28.949 29.460 0.168 0.000 1.138 324 W HN 0.288 nan 8.180 nan 0.000 0.515 325 A N 0.894 124.016 122.820 0.502 0.000 1.972 325 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 325 A C 2.186 179.895 177.584 0.208 0.000 1.169 325 A CA 2.544 54.809 52.037 0.380 0.000 0.635 325 A CB -1.214 17.981 19.000 0.325 0.000 0.810 325 A HN 0.290 nan 8.150 nan 0.000 0.446 326 A N -0.907 122.008 122.820 0.157 0.000 1.933 326 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 326 A C 2.089 179.707 177.584 0.056 0.000 1.175 326 A CA 1.667 53.759 52.037 0.092 0.000 0.628 326 A CB -0.431 18.615 19.000 0.076 0.000 0.814 326 A HN 0.499 nan 8.150 nan 0.000 0.444 327 Q N -0.490 119.322 119.800 0.019 0.000 2.124 327 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 327 Q C 2.112 178.131 176.000 0.032 0.000 0.977 327 Q CA 1.988 57.772 55.803 -0.031 0.000 0.850 327 Q CB -1.226 27.408 28.738 -0.173 0.000 0.901 327 Q HN 0.636 nan 8.270 nan 0.000 0.429 328 T N 1.092 115.704 114.554 0.096 0.000 2.821 328 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 328 T C 1.805 176.568 174.700 0.106 0.000 1.046 328 T CA 0.752 62.979 62.100 0.212 0.000 1.139 328 T CB -0.039 69.049 68.868 0.366 0.000 0.871 328 T HN 0.261 nan 8.240 nan 0.000 0.454 329 R N 0.723 121.266 120.500 0.071 0.000 2.152 329 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 329 R C 2.439 178.746 176.300 0.010 0.000 1.117 329 R CA 0.760 56.872 56.100 0.020 0.000 0.981 329 R CB -0.069 30.247 30.300 0.028 0.000 0.870 329 R HN 0.221 nan 8.270 nan 0.000 0.451 330 R N 0.172 120.689 120.500 0.028 0.000 2.189 330 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 330 R C 1.848 178.164 176.300 0.028 0.000 1.074 330 R CA 0.738 56.851 56.100 0.022 0.000 0.991 330 R CB 0.023 30.337 30.300 0.023 0.000 0.883 330 R HN 0.170 nan 8.270 nan 0.000 0.457 331 R N 0.408 120.937 120.500 0.049 0.000 2.146 331 R HA 0.159 4.499 4.340 -0.000 0.000 0.206 331 R C 2.026 178.315 176.300 -0.018 0.000 1.049 331 R CA 0.769 56.906 56.100 0.062 0.000 1.029 331 R CB 0.056 30.471 30.300 0.191 0.000 0.949 331 R HN 0.313 nan 8.270 nan 0.000 0.471 332 I N -3.965 116.554 120.570 -0.084 0.000 4.147 332 I HA 0.478 4.648 4.170 -0.000 0.000 0.329 332 I C 0.498 176.525 176.117 -0.149 0.000 1.424 332 I CA 0.101 61.298 61.300 -0.172 0.000 1.127 332 I CB 0.882 38.650 38.000 -0.386 0.000 1.128 332 I HN -0.042 nan 8.210 nan 0.000 0.417 333 A N 0.295 123.060 122.820 -0.092 0.000 2.861 333 A HA -0.213 4.107 4.320 -0.000 0.000 0.261 333 A C 0.637 178.175 177.584 -0.078 0.000 1.351 333 A CA 1.673 53.668 52.037 -0.070 0.000 0.904 333 A CB -2.297 16.665 19.000 -0.063 0.000 1.076 333 A HN 0.805 nan 8.150 nan 0.000 0.729 334 T N -1.852 112.638 114.554 -0.108 0.000 2.654 334 T HA 0.497 4.847 4.350 -0.000 0.000 0.303 334 T C -2.121 172.502 174.700 -0.128 0.000 1.656 334 T CA 0.137 62.177 62.100 -0.100 0.000 0.971 334 T CB 0.943 69.742 68.868 -0.114 0.000 1.811 334 T HN 0.284 nan 8.240 nan 0.000 0.483 335 D N 0.568 120.911 120.400 -0.095 0.000 2.217 335 D HA 0.516 5.156 4.640 -0.000 0.000 0.248 335 D C -0.277 175.934 176.300 -0.148 0.000 1.008 335 D CA -0.120 53.844 54.000 -0.060 0.000 0.914 335 D CB 0.805 41.619 40.800 0.024 0.000 1.182 335 D HN 0.333 nan 8.370 nan 0.000 0.451 336 F N 0.591 120.477 119.950 -0.108 0.000 2.399 336 F HA 0.220 4.747 4.527 -0.000 0.000 0.313 336 F C -1.340 174.355 175.800 -0.174 0.000 1.202 336 F CA -1.263 56.595 58.000 -0.236 0.000 1.192 336 F CB 0.077 38.832 39.000 -0.409 0.000 1.256 336 F HN 0.071 nan 8.300 nan 0.000 0.558 337 P HA -0.008 nan 4.420 nan 0.000 0.270 337 P C -1.174 176.158 177.300 0.054 0.000 1.227 337 P CA -0.270 62.894 63.100 0.106 0.000 0.788 337 P CB 0.329 32.193 31.700 0.274 0.000 0.926 338 K N 1.129 121.570 120.400 0.068 0.000 2.530 338 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 338 K C 1.289 177.951 176.600 0.105 0.000 1.004 338 K CA 1.284 57.612 56.287 0.069 0.000 1.071 338 K CB -0.770 31.791 32.500 0.101 0.000 0.876 338 K HN 0.864 nan 8.250 nan 0.000 0.487 339 G N 1.185 109.998 108.800 0.022 0.000 2.184 339 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 339 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 339 G C 0.015 174.865 174.900 -0.085 0.000 0.975 339 G CA 0.078 45.248 45.100 0.116 0.000 0.642 339 G HN 0.428 nan 8.290 nan 0.000 0.536 340 V N 0.996 120.696 119.914 -0.357 0.000 2.370 340 V HA 0.650 4.770 4.120 -0.000 0.000 0.283 340 V C -0.292 175.439 176.094 -0.604 0.000 1.023 340 V CA -0.815 61.274 62.300 -0.352 0.000 0.857 340 V CB 0.828 32.417 31.823 -0.389 0.000 0.985 340 V HN 0.252 nan 8.190 nan 0.000 0.443 341 Y N 4.138 124.472 120.300 0.058 0.000 2.393 341 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 341 Y C -0.509 175.567 175.900 0.293 0.000 0.988 341 Y CA -0.804 57.434 58.100 0.231 0.000 1.078 341 Y CB 1.827 40.347 38.460 0.101 0.000 1.203 341 Y HN 0.631 nan 8.280 nan 0.000 0.453 342 Y N 2.181 122.783 120.300 0.504 0.000 2.468 342 Y HA 0.672 5.222 4.550 0.000 0.000 0.342 342 Y C -1.192 175.004 175.900 0.494 0.000 1.021 342 Y CA -1.827 56.464 58.100 0.319 0.000 1.079 342 Y CB 1.712 40.287 38.460 0.190 0.000 1.226 342 Y HN 0.803 nan 8.280 nan 0.000 0.460 343 C N 6.640 125.678 119.300 -0.435 0.000 2.432 343 C HA 0.366 4.826 4.460 -0.000 0.000 0.334 343 C C -1.318 173.292 174.990 -0.633 0.000 1.155 343 C CA -0.709 58.121 59.018 -0.315 0.000 1.335 343 C CB -0.019 27.914 27.740 0.322 0.000 1.964 343 C HN 0.885 nan 8.230 nan 0.000 0.444 344 D N 3.994 124.100 120.400 -0.490 0.000 2.280 344 D HA 0.295 4.935 4.640 -0.000 0.000 0.243 344 D C 0.040 176.308 176.300 -0.054 0.000 1.129 344 D CA 0.275 54.155 54.000 -0.200 0.000 0.848 344 D CB 0.754 41.569 40.800 0.025 0.000 1.107 344 D HN 0.710 nan 8.370 nan 0.000 0.471 345 N N 3.514 122.221 118.700 0.012 0.000 2.451 345 N HA 0.099 4.839 4.740 -0.000 0.000 0.271 345 N C 1.092 176.625 175.510 0.039 0.000 1.410 345 N CA -0.171 52.896 53.050 0.028 0.000 0.884 345 N CB 0.725 39.238 38.487 0.044 0.000 1.332 345 N HN 0.358 nan 8.380 nan 0.000 0.498 346 R N 0.477 121.009 120.500 0.053 0.000 2.081 346 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 346 R C 0.740 177.047 176.300 0.012 0.000 1.131 346 R CA 1.158 57.283 56.100 0.042 0.000 0.960 346 R CB 0.105 30.470 30.300 0.109 0.000 0.856 346 R HN 0.121 nan 8.270 nan 0.000 0.436 347 D N 0.419 120.833 120.400 0.023 0.000 2.194 347 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 347 D C 0.208 176.512 176.300 0.006 0.000 0.964 347 D CA 1.242 55.250 54.000 0.014 0.000 0.846 347 D CB 0.226 41.037 40.800 0.018 0.000 0.962 347 D HN 0.118 nan 8.370 nan 0.000 0.490 348 K N 0.904 121.309 120.400 0.009 0.000 2.753 348 K HA 0.293 4.613 4.320 -0.000 0.000 0.185 348 K C -2.738 173.874 176.600 0.020 0.000 1.071 348 K CA -1.467 54.827 56.287 0.012 0.000 0.999 348 K CB 2.325 34.832 32.500 0.011 0.000 1.244 348 K HN -0.107 nan 8.250 nan 0.000 0.594 349 P HA -0.039 nan 4.420 nan 0.000 0.265 349 P C -0.118 177.233 177.300 0.084 0.000 1.187 349 P CA -0.186 62.944 63.100 0.049 0.000 0.766 349 P CB 0.453 32.170 31.700 0.029 0.000 0.820 350 I N 3.639 124.257 120.570 0.080 0.000 2.587 350 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 350 I C -0.039 176.222 176.117 0.240 0.000 1.134 350 I CA 0.254 61.562 61.300 0.012 0.000 1.410 350 I CB -1.204 36.566 38.000 -0.383 0.000 1.392 350 I HN 0.402 nan 8.210 nan 0.000 0.545 351 Y N 5.796 126.118 120.300 0.036 0.000 2.315 351 Y HA 0.163 4.713 4.550 -0.000 0.000 0.324 351 Y C 1.286 177.211 175.900 0.041 0.000 1.062 351 Y CA -1.051 57.094 58.100 0.074 0.000 1.159 351 Y CB 1.586 40.082 38.460 0.060 0.000 1.145 351 Y HN 0.725 nan 8.280 nan 0.000 0.442 352 T N 0.754 115.227 114.554 -0.136 0.000 2.881 352 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 352 T C 2.034 176.581 174.700 -0.255 0.000 1.068 352 T CA 1.785 63.790 62.100 -0.158 0.000 1.131 352 T CB -0.705 68.096 68.868 -0.112 0.000 0.871 352 T HN 0.549 nan 8.240 nan 0.000 0.479 353 L N 0.653 121.543 121.223 -0.554 0.000 2.056 353 L HA 0.354 4.694 4.340 -0.000 0.000 0.207 353 L C 3.036 179.812 176.870 -0.157 0.000 1.078 353 L CA 2.384 56.977 54.840 -0.412 0.000 0.749 353 L CB -2.198 39.484 42.059 -0.629 0.000 0.901 353 L HN 0.726 nan 8.230 nan 0.000 0.433 354 Q N -2.415 117.358 119.800 -0.044 0.000 2.360 354 Q HA 0.369 4.709 4.340 -0.000 0.000 0.202 354 Q C 1.436 177.462 176.000 0.043 0.000 0.915 354 Q CA 1.535 57.386 55.803 0.082 0.000 0.943 354 Q CB -0.954 27.916 28.738 0.221 0.000 1.064 354 Q HN 1.856 nan 8.270 nan 0.000 0.511 355 Y N -3.213 117.089 120.300 0.004 0.000 2.795 355 Y HA 0.546 5.096 4.550 -0.000 0.000 0.274 355 Y C 1.274 177.164 175.900 -0.016 0.000 1.035 355 Y CA 0.237 58.338 58.100 0.002 0.000 1.252 355 Y CB -0.063 38.405 38.460 0.013 0.000 1.399 355 Y HN 1.236 nan 8.280 nan 0.000 0.579 356 G N 0.897 109.675 108.800 -0.038 0.000 2.796 356 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.571 356 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.571 356 G C -0.509 174.371 174.900 -0.035 0.000 1.370 356 G CA -0.379 44.697 45.100 -0.040 0.000 0.856 356 G HN 0.941 nan 8.290 nan 0.000 0.538 357 N N -0.988 117.695 118.700 -0.028 0.000 2.454 357 N HA 0.333 5.073 4.740 -0.000 0.000 0.254 357 N C -0.002 175.518 175.510 0.015 0.000 1.228 357 N CA 0.390 53.433 53.050 -0.011 0.000 0.900 357 N CB 0.806 39.283 38.487 -0.017 0.000 1.089 357 N HN 0.519 nan 8.380 nan 0.000 0.449 358 V N 0.149 120.098 119.914 0.060 0.000 2.962 358 V HA 0.754 4.874 4.120 -0.000 0.000 0.313 358 V C 0.393 176.647 176.094 0.265 0.000 1.099 358 V CA -0.816 61.550 62.300 0.111 0.000 0.971 358 V CB 2.086 33.927 31.823 0.029 0.000 1.028 358 V HN 0.811 nan 8.190 nan 0.000 0.430 359 G N 0.691 109.644 108.800 0.256 0.000 2.660 359 G HA2 0.672 4.632 3.960 -0.000 0.000 0.294 359 G HA3 0.672 4.632 3.960 -0.000 0.000 0.294 359 G C -2.050 173.013 174.900 0.272 0.000 1.369 359 G CA -0.606 44.617 45.100 0.205 0.000 0.912 359 G HN 0.489 nan 8.290 nan 0.000 0.479 360 F N 1.701 121.652 119.950 0.001 0.000 2.408 360 F HA 0.652 5.179 4.527 -0.000 0.000 0.344 360 F C -0.227 175.555 175.800 -0.031 0.000 1.112 360 F CA -0.501 57.532 58.000 0.055 0.000 1.096 360 F CB 1.754 40.732 39.000 -0.038 0.000 1.129 360 F HN 0.283 nan 8.300 nan 0.000 0.486 361 V N 6.490 126.131 119.914 -0.455 0.000 2.555 361 V HA 0.584 4.704 4.120 -0.000 0.000 0.302 361 V C -0.818 175.063 176.094 -0.354 0.000 1.038 361 V CA -0.872 61.270 62.300 -0.264 0.000 0.887 361 V CB 1.582 33.321 31.823 -0.140 0.000 0.991 361 V HN 0.569 nan 8.190 nan 0.000 0.434 362 V N 3.863 123.666 119.914 -0.186 0.000 2.577 362 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 362 V C -0.370 175.517 176.094 -0.345 0.000 1.042 362 V CA -0.627 61.486 62.300 -0.310 0.000 0.872 362 V CB 2.024 33.670 31.823 -0.294 0.000 0.998 362 V HN 0.897 nan 8.190 nan 0.000 0.423 363 N N 6.796 125.150 118.700 -0.576 0.000 2.558 363 N HA 0.370 5.110 4.740 -0.000 0.000 0.242 363 N C -2.759 172.460 175.510 -0.486 0.000 0.979 363 N CA -1.623 51.067 53.050 -0.600 0.000 0.931 363 N CB 2.531 40.345 38.487 -1.122 0.000 1.122 363 N HN 0.342 nan 8.380 nan 0.000 0.508 364 P HA 0.130 nan 4.420 nan 0.000 0.275 364 P C 0.175 177.402 177.300 -0.122 0.000 1.228 364 P CA -0.153 62.809 63.100 -0.230 0.000 0.786 364 P CB 2.070 33.630 31.700 -0.234 0.000 0.927 365 K N 1.412 121.785 120.400 -0.044 0.000 2.168 365 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 365 K C 0.035 176.634 176.600 -0.002 0.000 1.049 365 K CA 0.934 57.206 56.287 -0.026 0.000 0.974 365 K CB 0.286 32.781 32.500 -0.008 0.000 0.792 365 K HN 0.426 nan 8.250 nan 0.000 0.463 366 T N 0.814 115.388 114.554 0.032 0.000 2.886 366 T HA 0.435 4.785 4.350 -0.000 0.000 0.292 366 T C -1.454 173.276 174.700 0.051 0.000 1.012 366 T CA -0.700 61.408 62.100 0.015 0.000 0.982 366 T CB 2.296 71.155 68.868 -0.015 0.000 1.018 366 T HN -0.175 nan 8.240 nan 0.000 0.451 367 V N 4.328 124.251 119.914 0.015 0.000 2.447 367 V HA 0.404 4.524 4.120 -0.000 0.000 0.292 367 V C -0.263 175.806 176.094 -0.041 0.000 1.021 367 V CA -1.131 61.184 62.300 0.025 0.000 0.850 367 V CB 1.467 33.300 31.823 0.017 0.000 1.005 367 V HN 0.770 nan 8.190 nan 0.000 0.426 368 N N 2.583 121.227 118.700 -0.094 0.000 2.379 368 N HA 0.293 5.033 4.740 -0.000 0.000 0.260 368 N C 0.038 175.499 175.510 -0.082 0.000 1.254 368 N CA -0.606 52.382 53.050 -0.103 0.000 0.958 368 N CB 0.533 38.927 38.487 -0.155 0.000 1.208 368 N HN 0.541 nan 8.380 nan 0.000 0.532 369 Q N 1.142 120.900 119.800 -0.070 0.000 2.364 369 Q HA 0.063 4.403 4.340 -0.000 0.000 0.267 369 Q C -0.009 175.954 176.000 -0.062 0.000 0.999 369 Q CA 0.344 56.115 55.803 -0.053 0.000 0.886 369 Q CB 0.133 28.846 28.738 -0.042 0.000 1.243 369 Q HN 0.482 nan 8.270 nan 0.000 0.415 370 N N -1.296 117.376 118.700 -0.046 0.000 2.776 370 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 370 N C -0.711 174.764 175.510 -0.059 0.000 1.111 370 N CA 0.989 54.014 53.050 -0.042 0.000 0.711 370 N CB -1.288 37.177 38.487 -0.037 0.000 1.065 370 N HN 0.671 nan 8.380 nan 0.000 0.556 371 A N 0.815 123.598 122.820 -0.061 0.000 2.371 371 A HA 0.659 4.979 4.320 -0.000 0.000 0.257 371 A C 0.887 178.456 177.584 -0.025 0.000 1.089 371 A CA 0.133 52.144 52.037 -0.043 0.000 0.794 371 A CB 0.653 19.666 19.000 0.022 0.000 1.029 371 A HN 0.471 nan 8.150 nan 0.000 0.488 372 R N 0.803 121.317 120.500 0.024 0.000 2.712 372 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 372 R C -2.118 174.220 176.300 0.064 0.000 1.032 372 R CA -0.926 55.171 56.100 -0.005 0.000 0.874 372 R CB 0.919 31.238 30.300 0.032 0.000 1.256 372 R HN 0.469 nan 8.270 nan 0.000 0.468 373 L N 2.605 123.847 121.223 0.032 0.000 2.296 373 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 373 L C -0.762 176.188 176.870 0.134 0.000 1.023 373 L CA -1.053 53.840 54.840 0.089 0.000 0.812 373 L CB 1.674 43.791 42.059 0.096 0.000 1.223 373 L HN 0.461 nan 8.230 nan 0.000 0.421 374 L N 4.858 126.176 121.223 0.159 0.000 2.265 374 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 374 L C -0.203 176.746 176.870 0.133 0.000 1.033 374 L CA -0.319 54.647 54.840 0.211 0.000 0.814 374 L CB 1.312 43.575 42.059 0.340 0.000 1.203 374 L HN 0.479 nan 8.230 nan 0.000 0.423 375 M N 2.567 122.167 119.600 -0.001 0.000 2.363 375 M HA 0.517 4.997 4.480 -0.000 0.000 0.343 375 M C 0.269 176.286 176.300 -0.472 0.000 1.165 375 M CA -0.375 54.740 55.300 -0.307 0.000 1.046 375 M CB 1.579 33.920 32.600 -0.432 0.000 1.648 375 M HN 0.582 nan 8.290 nan 0.000 0.452 376 G N 2.888 111.260 108.800 -0.712 0.000 2.609 376 G HA2 0.696 4.656 3.960 -0.000 0.000 0.308 376 G HA3 0.696 4.656 3.960 -0.000 0.000 0.308 376 G C -1.888 172.605 174.900 -0.678 0.000 1.369 376 G CA -0.240 44.222 45.100 -1.063 0.000 0.958 376 G HN 0.594 nan 8.290 nan 0.000 0.499 377 Y N 0.156 120.484 120.300 0.047 0.000 2.485 377 Y HA 0.581 5.131 4.550 0.000 0.000 0.345 377 Y C 0.239 176.391 175.900 0.419 0.000 0.998 377 Y CA -0.943 57.382 58.100 0.374 0.000 1.059 377 Y CB 2.849 41.650 38.460 0.569 0.000 1.234 377 Y HN 0.503 nan 8.280 nan 0.000 0.461 378 E N 2.581 123.114 120.200 0.556 0.000 2.199 378 E HA 0.454 4.803 4.350 -0.000 0.000 0.265 378 E C -1.859 174.907 176.600 0.277 0.000 0.882 378 E CA -0.691 55.877 56.400 0.280 0.000 0.759 378 E CB 1.315 31.202 29.700 0.312 0.000 1.148 378 E HN 0.570 nan 8.360 nan 0.000 0.412 379 Y N 1.657 121.967 120.300 0.018 0.000 2.638 379 Y HA 0.563 5.113 4.550 -0.000 0.000 0.335 379 Y C -1.898 173.968 175.900 -0.057 0.000 1.155 379 Y CA -1.478 56.530 58.100 -0.153 0.000 1.046 379 Y CB 0.999 39.206 38.460 -0.421 0.000 1.303 379 Y HN 0.301 nan 8.280 nan 0.000 0.460 380 F N 0.848 120.907 119.950 0.182 0.000 2.480 380 F HA 0.710 5.237 4.527 0.000 0.000 0.329 380 F C 0.189 176.060 175.800 0.119 0.000 1.091 380 F CA -0.915 57.142 58.000 0.095 0.000 0.972 380 F CB 2.531 41.530 39.000 -0.001 0.000 1.150 380 F HN 0.736 nan 8.300 nan 0.000 0.467 381 T N 1.118 115.835 114.554 0.273 0.000 2.885 381 T HA 0.276 4.626 4.350 -0.000 0.000 0.322 381 T C -1.126 173.639 174.700 0.108 0.000 1.387 381 T CA -0.566 61.648 62.100 0.189 0.000 1.041 381 T CB 1.476 70.434 68.868 0.150 0.000 1.287 381 T HN 0.480 nan 8.240 nan 0.000 0.491 382 S N 2.333 118.096 115.700 0.105 0.000 2.548 382 S HA 0.248 4.718 4.470 -0.000 0.000 0.277 382 S C 1.503 176.137 174.600 0.055 0.000 1.315 382 S CA -0.592 57.643 58.200 0.059 0.000 1.050 382 S CB 1.041 64.277 63.200 0.061 0.000 0.918 382 S HN 0.660 nan 8.310 nan 0.000 0.497 383 R N 1.846 122.363 120.500 0.029 0.000 2.083 383 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 383 R C 1.233 177.558 176.300 0.042 0.000 1.137 383 R CA 1.578 57.694 56.100 0.026 0.000 0.951 383 R CB -0.659 29.656 30.300 0.026 0.000 0.851 383 R HN 0.773 nan 8.270 nan 0.000 0.434 384 T N 0.701 115.280 114.554 0.041 0.000 3.151 384 T HA 0.526 4.876 4.350 -0.000 0.000 0.332 384 T C -0.181 174.547 174.700 0.048 0.000 1.245 384 T CA 0.288 62.413 62.100 0.041 0.000 1.019 384 T CB 0.111 68.999 68.868 0.034 0.000 1.109 384 T HN 0.363 nan 8.240 nan 0.000 0.621 385 E N 0.000 120.234 120.200 0.056 0.000 2.725 385 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 385 E CA 0.000 nan 56.400 nan 0.000 0.976 385 E CB 0.000 nan 29.700 nan 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440