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 3mml_1_A DATA FIRST_RESID 2 DATA SEQUENCE GTTLEVLRTG PLALVEDLGR PGLAHXGVTR SGAADRRSHT LANRLVANPG DATA SEQUENCE ESATIEVTFG GFSARVCGGD VAIAVTGADT DPAVNGIPFG TNSIHHVHDG DATA SEQUENCE QVISLGAPHS GLRSYLAVRG GIDVTPVLGS RSYDVXSAIG PSPLRPGDVL DATA SEQUENCE PVGEHTDEFP ELDQAPVAAI AEDVVELQVV PGPRDDWFVD PDILVRTNWL DATA SEQUENCE VTNRSDRVGX RLVGXPLEYR NPDRQLPSEG ATRGAIQVPP NGFPVILGPD DATA SEQUENCE HPVTGGYPVI GVVTEEDIDK LGQVRPGQTV RLHWAYPRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.917 174.900 0.028 0.000 0.946 2 G CA 0.000 45.111 45.100 0.018 0.000 0.502 3 T N 1.104 115.682 114.554 0.040 0.000 2.856 3 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 3 T C 0.415 175.145 174.700 0.051 0.000 0.980 3 T CA 0.483 62.614 62.100 0.051 0.000 1.091 3 T CB 1.076 69.987 68.868 0.072 0.000 0.936 3 T HN 1.066 nan 8.240 nan 0.000 0.503 4 T N 0.493 115.074 114.554 0.046 0.000 2.883 4 T HA 0.734 5.083 4.350 -0.001 0.000 0.296 4 T C -0.995 173.735 174.700 0.050 0.000 1.117 4 T CA -1.058 61.070 62.100 0.047 0.000 1.006 4 T CB 0.958 69.850 68.868 0.039 0.000 1.191 4 T HN 0.372 nan 8.240 nan 0.000 0.508 5 L N 1.375 122.634 121.223 0.060 0.000 2.325 5 L HA 0.533 4.873 4.340 -0.001 0.000 0.281 5 L C 0.105 177.010 176.870 0.060 0.000 1.004 5 L CA -0.784 54.097 54.840 0.070 0.000 0.823 5 L CB 1.735 43.860 42.059 0.110 0.000 1.236 5 L HN 0.812 nan 8.230 nan 0.000 0.415 6 E N 3.565 123.784 120.200 0.032 0.000 2.115 6 E HA 0.276 4.625 4.350 -0.001 0.000 0.282 6 E C -0.987 175.598 176.600 -0.025 0.000 0.987 6 E CA -0.721 55.685 56.400 0.011 0.000 0.797 6 E CB 1.680 31.381 29.700 0.002 0.000 1.086 6 E HN 0.332 nan 8.360 nan 0.000 0.397 7 V N 7.125 127.024 119.914 -0.024 0.000 2.485 7 V HA -0.037 4.082 4.120 -0.001 0.000 0.287 7 V C 1.284 177.295 176.094 -0.139 0.000 1.022 7 V CA 0.412 62.643 62.300 -0.115 0.000 1.067 7 V CB 0.568 32.386 31.823 -0.007 0.000 0.967 7 V HN 0.801 nan 8.190 nan 0.000 0.479 8 L N 4.023 125.115 121.223 -0.219 0.000 2.357 8 L HA 0.356 4.695 4.340 -0.001 0.000 0.211 8 L C 1.094 177.875 176.870 -0.148 0.000 1.075 8 L CA 0.507 55.256 54.840 -0.151 0.000 0.830 8 L CB 0.102 42.080 42.059 -0.135 0.000 0.996 8 L HN 0.610 nan 8.230 nan 0.000 0.467 9 R N -0.850 119.515 120.500 -0.225 0.000 2.594 9 R HA 0.206 4.545 4.340 -0.001 0.000 0.265 9 R C 0.104 176.288 176.300 -0.194 0.000 1.070 9 R CA 0.428 56.434 56.100 -0.156 0.000 0.909 9 R CB 1.512 31.736 30.300 -0.126 0.000 1.243 9 R HN -0.006 nan 8.270 nan 0.000 0.455 10 T N -0.437 114.102 114.554 -0.024 0.000 3.018 10 T HA 0.424 4.774 4.350 -0.001 0.000 0.246 10 T C 0.984 175.800 174.700 0.194 0.000 1.026 10 T CA 0.493 62.687 62.100 0.156 0.000 1.081 10 T CB 0.258 69.216 68.868 0.149 0.000 0.970 10 T HN 1.060 nan 8.240 nan 0.000 0.475 11 G N 2.019 110.879 108.800 0.099 0.000 2.728 11 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.294 11 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.294 11 G C -2.054 172.901 174.900 0.092 0.000 1.342 11 G CA -0.392 44.767 45.100 0.099 0.000 0.866 11 G HN 0.189 nan 8.290 nan 0.000 0.534 12 P HA 0.101 nan 4.420 nan 0.000 0.217 12 P C 0.580 177.936 177.300 0.094 0.000 1.151 12 P CA 1.575 64.735 63.100 0.099 0.000 0.849 12 P CB 0.115 31.919 31.700 0.174 0.000 0.787 13 L N -2.374 118.907 121.223 0.095 0.000 2.795 13 L HA 0.583 4.922 4.340 -0.001 0.000 0.260 13 L C -1.757 175.127 176.870 0.024 0.000 0.935 13 L CA -0.809 54.065 54.840 0.056 0.000 0.985 13 L CB 1.204 43.297 42.059 0.057 0.000 1.433 13 L HN -0.214 nan 8.230 nan 0.000 0.447 14 A N 6.105 128.936 122.820 0.018 0.000 2.311 14 A HA 0.876 5.195 4.320 -0.001 0.000 0.306 14 A C -1.436 176.109 177.584 -0.065 0.000 1.189 14 A CA -0.385 51.626 52.037 -0.043 0.000 0.791 14 A CB 0.732 19.771 19.000 0.065 0.000 1.172 14 A HN 0.607 nan 8.150 nan 0.000 0.481 15 L N 2.584 123.754 121.223 -0.089 0.000 2.354 15 L HA 0.544 4.884 4.340 -0.001 0.000 0.269 15 L C -0.456 176.394 176.870 -0.034 0.000 1.005 15 L CA -1.274 53.541 54.840 -0.041 0.000 0.819 15 L CB 2.073 44.159 42.059 0.044 0.000 1.311 15 L HN 0.373 nan 8.230 nan 0.000 0.423 16 V N 2.024 121.943 119.914 0.009 0.000 2.488 16 V HA 0.285 4.405 4.120 -0.001 0.000 0.277 16 V C -0.006 176.127 176.094 0.064 0.000 1.046 16 V CA -0.250 62.069 62.300 0.032 0.000 0.986 16 V CB 0.839 32.687 31.823 0.042 0.000 0.989 16 V HN 0.645 nan 8.190 nan 0.000 0.475 17 E N 3.388 123.627 120.200 0.065 0.000 2.367 17 E HA 0.565 4.914 4.350 -0.001 0.000 0.273 17 E C -1.001 175.584 176.600 -0.025 0.000 0.903 17 E CA -0.576 55.841 56.400 0.028 0.000 0.764 17 E CB 2.882 32.611 29.700 0.048 0.000 1.252 17 E HN 0.910 nan 8.360 nan 0.000 0.446 18 D N -0.303 120.008 120.400 -0.150 0.000 3.402 18 D HA 0.185 4.825 4.640 -0.001 0.000 0.287 18 D C 0.727 176.823 176.300 -0.342 0.000 1.365 18 D CA -0.620 53.252 54.000 -0.214 0.000 1.012 18 D CB 0.086 40.903 40.800 0.028 0.000 1.325 18 D HN 0.289 nan 8.370 nan 0.000 0.627 19 L N -0.145 121.003 121.223 -0.126 0.000 2.599 19 L HA 0.435 4.775 4.340 -0.001 0.000 0.230 19 L C 1.241 178.070 176.870 -0.067 0.000 1.141 19 L CA 0.699 55.484 54.840 -0.091 0.000 0.877 19 L CB -0.997 41.062 42.059 0.001 0.000 1.009 19 L HN 0.803 nan 8.230 nan 0.000 0.447 20 G N 1.635 110.397 108.800 -0.064 0.000 2.660 20 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.247 20 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.247 20 G C -0.257 174.624 174.900 -0.032 0.000 1.328 20 G CA -0.408 44.662 45.100 -0.050 0.000 0.884 20 G HN 0.438 nan 8.290 nan 0.000 0.531 21 R N 0.078 120.556 120.500 -0.037 0.000 2.790 21 R HA 0.480 4.820 4.340 -0.001 0.000 0.274 21 R C -2.503 173.781 176.300 -0.028 0.000 1.334 21 R CA -1.485 54.597 56.100 -0.030 0.000 1.543 21 R CB 1.656 31.932 30.300 -0.040 0.000 1.154 21 R HN 0.489 nan 8.270 nan 0.000 0.601 22 P HA 0.100 nan 4.420 nan 0.000 0.274 22 P C 0.570 177.879 177.300 0.014 0.000 1.256 22 P CA 0.498 63.597 63.100 -0.001 0.000 0.795 22 P CB 0.814 32.517 31.700 0.006 0.000 1.038 23 G N 0.172 108.989 108.800 0.028 0.000 2.153 23 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.252 23 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.252 23 G C 0.393 175.363 174.900 0.117 0.000 0.994 23 G CA 0.269 45.411 45.100 0.070 0.000 0.698 23 G HN 0.489 nan 8.290 nan 0.000 0.521 24 L N -0.428 120.792 121.223 -0.004 0.000 2.769 24 L HA 0.432 4.772 4.340 -0.001 0.000 0.240 24 L C 2.596 179.303 176.870 -0.272 0.000 1.163 24 L CA 0.463 55.191 54.840 -0.188 0.000 0.962 24 L CB -0.040 41.915 42.059 -0.174 0.000 1.258 24 L HN 0.282 nan 8.230 nan 0.000 0.513 25 A N 0.215 122.977 122.820 -0.097 0.000 1.948 25 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 25 A C 1.408 178.942 177.584 -0.084 0.000 1.177 25 A CA 1.069 53.064 52.037 -0.070 0.000 0.636 25 A CB -0.825 18.178 19.000 0.004 0.000 0.815 25 A HN 0.598 nan 8.150 nan 0.000 0.449 29 V N 1.429 121.249 119.914 -0.157 0.000 2.394 29 V HA 0.591 4.711 4.120 -0.001 0.000 0.282 29 V C 0.779 176.778 176.094 -0.159 0.000 1.031 29 V CA -0.295 61.913 62.300 -0.153 0.000 0.881 29 V CB 1.425 33.160 31.823 -0.148 0.000 0.982 29 V HN 0.195 nan 8.190 nan 0.000 0.451 30 T N 3.869 118.310 114.554 -0.189 0.000 2.868 30 T HA 0.166 4.516 4.350 -0.001 0.000 0.292 30 T C 1.271 175.868 174.700 -0.171 0.000 1.028 30 T CA -0.170 61.786 62.100 -0.240 0.000 1.059 30 T CB 0.681 69.307 68.868 -0.404 0.000 0.991 30 T HN 0.780 nan 8.240 nan 0.000 0.531 31 R N 2.070 122.489 120.500 -0.135 0.000 2.081 31 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 31 R C 1.402 177.655 176.300 -0.079 0.000 1.131 31 R CA 1.421 57.476 56.100 -0.075 0.000 0.960 31 R CB -0.438 29.847 30.300 -0.026 0.000 0.856 31 R HN 0.809 nan 8.270 nan 0.000 0.436 32 S N -2.494 113.151 115.700 -0.092 0.000 3.583 32 S HA -0.161 4.309 4.470 -0.001 0.000 0.629 32 S C 0.222 174.788 174.600 -0.058 0.000 2.549 32 S CA 1.816 59.966 58.200 -0.083 0.000 3.665 32 S CB -1.662 61.471 63.200 -0.112 0.000 0.265 32 S HN 1.285 nan 8.310 nan 0.000 1.206 33 G N 0.003 108.764 108.800 -0.064 0.000 2.685 33 G HA2 0.409 4.368 3.960 -0.001 0.000 0.387 33 G HA3 0.409 4.368 3.960 -0.001 0.000 0.387 33 G C 0.222 175.072 174.900 -0.083 0.000 1.324 33 G CA 0.472 45.516 45.100 -0.092 0.000 0.878 33 G HN 2.235 nan 8.290 nan 0.000 0.527 34 A N -0.089 122.626 122.820 -0.174 0.000 2.567 34 A HA 0.644 4.964 4.320 -0.001 0.000 0.240 34 A C 1.831 179.408 177.584 -0.013 0.000 1.053 34 A CA 1.314 53.299 52.037 -0.085 0.000 0.755 34 A CB 0.223 19.008 19.000 -0.358 0.000 0.978 34 A HN 2.532 nan 8.150 nan 0.000 0.507 35 A N 1.859 124.740 122.820 0.100 0.000 1.969 35 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 35 A C 0.994 178.609 177.584 0.051 0.000 1.169 35 A CA 1.702 53.780 52.037 0.070 0.000 0.635 35 A CB -0.066 18.980 19.000 0.077 0.000 0.810 35 A HN 0.792 nan 8.150 nan 0.000 0.445 36 D N -1.092 119.352 120.400 0.073 0.000 2.438 36 D HA 0.305 4.944 4.640 -0.001 0.000 0.257 36 D C 0.999 177.174 176.300 -0.208 0.000 1.148 36 D CA -0.486 53.499 54.000 -0.025 0.000 0.902 36 D CB 0.310 41.161 40.800 0.084 0.000 1.062 36 D HN 0.209 nan 8.370 nan 0.000 0.518 37 R N 1.757 122.178 120.500 -0.133 0.000 2.096 37 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 37 R C 1.838 178.080 176.300 -0.097 0.000 1.127 37 R CA 0.933 56.963 56.100 -0.116 0.000 0.968 37 R CB 0.210 30.473 30.300 -0.061 0.000 0.861 37 R HN 0.317 nan 8.270 nan 0.000 0.440 38 R N 0.167 120.614 120.500 -0.089 0.000 2.073 38 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 38 R C 2.497 178.732 176.300 -0.109 0.000 1.134 38 R CA 1.874 57.929 56.100 -0.074 0.000 0.952 38 R CB -0.185 30.087 30.300 -0.047 0.000 0.850 38 R HN 0.104 nan 8.270 nan 0.000 0.433 39 S N -0.492 115.117 115.700 -0.153 0.000 2.368 39 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 39 S C 1.721 176.155 174.600 -0.277 0.000 1.030 39 S CA 1.592 59.699 58.200 -0.155 0.000 0.999 39 S CB -0.395 62.778 63.200 -0.045 0.000 0.844 39 S HN 0.499 nan 8.310 nan 0.000 0.459 40 H N 1.746 120.405 119.070 -0.684 0.000 2.319 40 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 40 H C 2.370 177.560 175.328 -0.230 0.000 1.092 40 H CA 2.481 58.177 56.048 -0.586 0.000 1.302 40 H CB -0.672 28.693 29.762 -0.662 0.000 1.373 40 H HN 0.444 nan 8.280 nan 0.000 0.497 41 T N -1.224 113.176 114.554 -0.256 0.000 2.821 41 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 41 T C 2.085 176.680 174.700 -0.175 0.000 1.046 41 T CA 1.203 63.175 62.100 -0.212 0.000 1.139 41 T CB -0.644 68.184 68.868 -0.067 0.000 0.871 41 T HN 0.268 nan 8.240 nan 0.000 0.454 42 L N 2.043 123.186 121.223 -0.135 0.000 2.017 42 L HA 0.207 4.547 4.340 -0.001 0.000 0.208 42 L C 2.909 179.727 176.870 -0.087 0.000 1.073 42 L CA 1.934 56.722 54.840 -0.087 0.000 0.745 42 L CB -1.408 40.618 42.059 -0.055 0.000 0.894 42 L HN 0.370 nan 8.230 nan 0.000 0.432 43 A N -0.483 122.275 122.820 -0.104 0.000 1.908 43 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 43 A C 2.131 179.651 177.584 -0.106 0.000 1.181 43 A CA 1.967 53.963 52.037 -0.068 0.000 0.627 43 A CB -0.819 18.170 19.000 -0.018 0.000 0.818 43 A HN 0.624 nan 8.150 nan 0.000 0.445 44 N N -0.343 118.243 118.700 -0.190 0.000 2.142 44 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 44 N C 1.876 177.325 175.510 -0.102 0.000 1.023 44 N CA 1.252 54.203 53.050 -0.164 0.000 0.852 44 N CB -0.409 37.943 38.487 -0.226 0.000 0.998 44 N HN 0.518 nan 8.380 nan 0.000 0.424 45 R N 0.611 121.055 120.500 -0.092 0.000 2.081 45 R HA 0.009 4.348 4.340 -0.001 0.000 0.235 45 R C 2.283 178.558 176.300 -0.042 0.000 1.131 45 R CA 0.708 56.774 56.100 -0.057 0.000 0.960 45 R CB -0.437 29.834 30.300 -0.049 0.000 0.856 45 R HN 0.209 nan 8.270 nan 0.000 0.436 46 L N 0.676 121.875 121.223 -0.040 0.000 2.127 46 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 46 L C 2.137 178.989 176.870 -0.031 0.000 1.089 46 L CA 0.987 55.813 54.840 -0.024 0.000 0.757 46 L CB -0.290 41.763 42.059 -0.010 0.000 0.899 46 L HN 0.166 nan 8.230 nan 0.000 0.434 47 V N -4.000 115.883 119.914 -0.051 0.000 3.647 47 V HA 0.480 4.600 4.120 -0.001 0.000 0.279 47 V C 1.209 177.270 176.094 -0.054 0.000 1.314 47 V CA 0.047 62.304 62.300 -0.071 0.000 1.125 47 V CB -0.276 31.483 31.823 -0.106 0.000 0.907 47 V HN 0.331 nan 8.190 nan 0.000 0.434 48 A N 0.423 123.222 122.820 -0.035 0.000 2.869 48 A HA -0.204 4.116 4.320 -0.001 0.000 0.280 48 A C 0.230 177.801 177.584 -0.021 0.000 1.458 48 A CA 1.080 53.106 52.037 -0.019 0.000 0.776 48 A CB -2.880 16.123 19.000 0.005 0.000 1.028 48 A HN 0.688 nan 8.150 nan 0.000 0.547 49 N N 0.539 119.215 118.700 -0.039 0.000 2.515 49 N HA 0.613 5.353 4.740 -0.001 0.000 0.279 49 N C -2.117 173.377 175.510 -0.025 0.000 1.164 49 N CA -1.305 51.725 53.050 -0.033 0.000 0.982 49 N CB 0.595 39.050 38.487 -0.054 0.000 1.170 49 N HN 0.382 nan 8.380 nan 0.000 0.474 50 P HA 0.079 nan 4.420 nan 0.000 0.270 50 P C 0.739 178.031 177.300 -0.015 0.000 1.223 50 P CA -0.203 62.894 63.100 -0.005 0.000 0.785 50 P CB 0.400 32.106 31.700 0.010 0.000 0.923 51 G N 1.668 110.462 108.800 -0.009 0.000 2.462 51 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 51 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 51 G C 0.972 175.903 174.900 0.052 0.000 1.121 51 G CA 0.595 45.692 45.100 -0.005 0.000 0.758 51 G HN 0.567 nan 8.290 nan 0.000 0.559 52 E N 1.016 121.248 120.200 0.053 0.000 2.338 52 E HA 0.071 4.421 4.350 -0.001 0.000 0.197 52 E C 1.246 177.902 176.600 0.092 0.000 1.007 52 E CA 0.247 56.692 56.400 0.075 0.000 0.849 52 E CB -0.058 29.670 29.700 0.046 0.000 0.774 52 E HN 0.243 nan 8.360 nan 0.000 0.506 53 S N 1.133 116.870 115.700 0.063 0.000 2.549 53 S HA 0.309 4.778 4.470 -0.001 0.000 0.286 53 S C 0.276 174.951 174.600 0.125 0.000 1.314 53 S CA -0.289 57.948 58.200 0.060 0.000 1.062 53 S CB 0.799 64.008 63.200 0.015 0.000 0.865 53 S HN 0.379 nan 8.310 nan 0.000 0.498 54 A N 3.092 125.985 122.820 0.121 0.000 2.388 54 A HA 0.590 4.910 4.320 -0.001 0.000 0.257 54 A C 0.779 178.453 177.584 0.150 0.000 1.095 54 A CA -0.461 51.674 52.037 0.165 0.000 0.791 54 A CB 0.091 19.151 19.000 0.101 0.000 1.029 54 A HN 0.852 nan 8.150 nan 0.000 0.489 55 T N -0.928 113.760 114.554 0.223 0.000 2.883 55 T HA 0.728 5.078 4.350 -0.001 0.000 0.284 55 T C -0.328 174.434 174.700 0.102 0.000 1.041 55 T CA -0.613 61.587 62.100 0.168 0.000 1.007 55 T CB 0.785 69.828 68.868 0.292 0.000 1.220 55 T HN 0.390 nan 8.240 nan 0.000 0.552 56 I N 1.103 121.669 120.570 -0.007 0.000 2.339 56 I HA 0.347 4.517 4.170 -0.001 0.000 0.290 56 I C 0.227 176.200 176.117 -0.239 0.000 0.994 56 I CA -0.629 60.565 61.300 -0.176 0.000 1.191 56 I CB 1.521 39.259 38.000 -0.436 0.000 1.343 56 I HN 0.746 nan 8.210 nan 0.000 0.458 57 E N 6.522 126.580 120.200 -0.237 0.000 2.152 57 E HA 0.377 4.727 4.350 -0.001 0.000 0.285 57 E C -1.352 175.014 176.600 -0.390 0.000 1.043 57 E CA -0.478 55.641 56.400 -0.469 0.000 0.839 57 E CB 1.094 30.654 29.700 -0.232 0.000 1.069 57 E HN 0.358 nan 8.360 nan 0.000 0.399 58 V N 4.411 124.063 119.914 -0.437 0.000 2.435 58 V HA 0.283 4.403 4.120 -0.001 0.000 0.290 58 V C -0.085 175.886 176.094 -0.205 0.000 1.030 58 V CA -0.684 61.460 62.300 -0.261 0.000 0.881 58 V CB 1.922 33.614 31.823 -0.217 0.000 0.983 58 V HN 0.719 nan 8.190 nan 0.000 0.445 59 T N 4.775 119.271 114.554 -0.096 0.000 2.771 59 T HA 0.548 4.898 4.350 -0.001 0.000 0.281 59 T C 0.133 174.872 174.700 0.065 0.000 0.982 59 T CA -0.152 61.891 62.100 -0.096 0.000 0.978 59 T CB 0.315 69.159 68.868 -0.039 0.000 0.930 59 T HN 0.550 nan 8.240 nan 0.000 0.447 60 F N 1.311 121.239 119.950 -0.037 0.000 3.006 60 F HA -0.197 4.329 4.527 -0.001 0.000 0.289 60 F C 1.491 177.283 175.800 -0.012 0.000 0.772 60 F CA 1.309 59.297 58.000 -0.021 0.000 1.162 60 F CB -2.146 36.848 39.000 -0.009 0.000 1.382 60 F HN 1.287 nan 8.300 nan 0.000 0.406 61 G N -0.758 108.104 108.800 0.103 0.000 2.601 61 G HA2 0.266 4.226 3.960 -0.001 0.000 0.252 61 G HA3 0.266 4.226 3.960 -0.001 0.000 0.252 61 G C 1.334 176.306 174.900 0.121 0.000 1.294 61 G CA 0.892 46.043 45.100 0.085 0.000 0.912 61 G HN 2.012 nan 8.290 nan 0.000 0.574 62 G N -1.989 106.874 108.800 0.104 0.000 2.159 62 G HA2 0.039 3.999 3.960 -0.001 0.000 0.256 62 G HA3 0.039 3.999 3.960 -0.001 0.000 0.256 62 G C 0.428 175.391 174.900 0.105 0.000 0.977 62 G CA 0.844 45.997 45.100 0.088 0.000 0.652 62 G HN 1.999 nan 8.290 nan 0.000 0.531 63 F N 2.320 122.272 119.950 0.004 0.000 2.410 63 F HA 0.661 5.188 4.527 -0.001 0.000 0.348 63 F C 0.296 176.103 175.800 0.012 0.000 1.106 63 F CA -0.176 57.826 58.000 0.004 0.000 1.163 63 F CB 1.469 40.467 39.000 -0.005 0.000 1.129 63 F HN 0.027 nan 8.300 nan 0.000 0.516 64 S N 4.010 119.274 115.700 -0.727 0.000 2.538 64 S HA 0.896 5.366 4.470 -0.001 0.000 0.288 64 S C -1.130 173.060 174.600 -0.685 0.000 1.108 64 S CA -0.609 57.295 58.200 -0.493 0.000 0.971 64 S CB 1.618 64.673 63.200 -0.242 0.000 1.041 64 S HN 0.928 nan 8.310 nan 0.000 0.483 65 A N 2.499 125.120 122.820 -0.331 0.000 2.520 65 A HA 0.775 5.095 4.320 -0.001 0.000 0.298 65 A C -0.835 176.722 177.584 -0.045 0.000 1.051 65 A CA -0.761 51.170 52.037 -0.176 0.000 0.690 65 A CB 1.377 20.371 19.000 -0.011 0.000 1.281 65 A HN 0.738 nan 8.150 nan 0.000 0.402 66 R N 1.799 122.282 120.500 -0.028 0.000 2.407 66 R HA 0.601 4.940 4.340 -0.001 0.000 0.303 66 R C -1.145 175.168 176.300 0.023 0.000 0.981 66 R CA -0.386 55.715 56.100 0.002 0.000 0.905 66 R CB 1.216 31.514 30.300 -0.004 0.000 1.099 66 R HN 0.519 nan 8.270 nan 0.000 0.459 67 V N 4.684 124.618 119.914 0.033 0.000 2.530 67 V HA 0.230 4.349 4.120 -0.001 0.000 0.282 67 V C -0.232 175.884 176.094 0.036 0.000 1.048 67 V CA -0.305 62.018 62.300 0.038 0.000 0.997 67 V CB 0.969 32.814 31.823 0.037 0.000 0.987 67 V HN 0.835 nan 8.190 nan 0.000 0.477 68 C N 3.036 122.358 119.300 0.036 0.000 2.698 68 C HA 0.814 5.273 4.460 -0.001 0.000 0.309 68 C C 1.112 176.123 174.990 0.034 0.000 1.186 68 C CA -0.134 58.904 59.018 0.032 0.000 1.474 68 C CB 0.759 28.514 27.740 0.025 0.000 2.020 68 C HN 1.257 nan 8.230 nan 0.000 0.474 69 G N 1.049 109.867 108.800 0.031 0.000 2.175 69 G HA2 0.367 4.327 3.960 -0.001 0.000 0.244 69 G HA3 0.367 4.327 3.960 -0.001 0.000 0.244 69 G C 0.345 175.265 174.900 0.034 0.000 0.982 69 G CA 0.244 45.361 45.100 0.029 0.000 0.641 69 G HN 2.363 nan 8.290 nan 0.000 0.527 70 G N -1.238 107.588 108.800 0.044 0.000 2.324 70 G HA2 0.503 4.463 3.960 -0.001 0.000 0.293 70 G HA3 0.503 4.463 3.960 -0.001 0.000 0.293 70 G C -1.916 173.025 174.900 0.068 0.000 1.297 70 G CA 0.108 45.240 45.100 0.054 0.000 0.853 70 G HN 0.341 nan 8.290 nan 0.000 0.535 71 D N -0.207 120.240 120.400 0.079 0.000 2.283 71 D HA 0.581 5.221 4.640 -0.001 0.000 0.248 71 D C 0.581 176.912 176.300 0.052 0.000 1.072 71 D CA 0.166 54.207 54.000 0.069 0.000 0.929 71 D CB 1.885 42.740 40.800 0.092 0.000 1.182 71 D HN 0.953 nan 8.370 nan 0.000 0.433 72 V N -2.105 117.804 119.914 -0.008 0.000 3.040 72 V HA 0.922 5.041 4.120 -0.001 0.000 0.312 72 V C -0.864 175.144 176.094 -0.145 0.000 1.115 72 V CA -1.259 61.013 62.300 -0.047 0.000 0.998 72 V CB 1.718 33.516 31.823 -0.042 0.000 1.042 72 V HN 0.570 nan 8.190 nan 0.000 0.433 73 A N 4.302 126.993 122.820 -0.215 0.000 2.288 73 A HA 0.933 5.253 4.320 -0.001 0.000 0.320 73 A C -0.376 177.043 177.584 -0.276 0.000 1.217 73 A CA -0.553 51.246 52.037 -0.397 0.000 0.840 73 A CB 0.533 19.312 19.000 -0.368 0.000 1.179 73 A HN 1.752 nan 8.150 nan 0.000 0.504 74 I N -1.094 119.313 120.570 -0.271 0.000 3.108 74 I HA 1.005 5.174 4.170 -0.001 0.000 0.312 74 I C -0.277 175.790 176.117 -0.084 0.000 1.095 74 I CA -1.251 59.967 61.300 -0.136 0.000 1.000 74 I CB 2.470 40.420 38.000 -0.082 0.000 1.229 74 I HN 0.766 nan 8.210 nan 0.000 0.454 75 A N 2.465 125.291 122.820 0.011 0.000 2.547 75 A HA 0.759 5.078 4.320 -0.001 0.000 0.297 75 A C -1.527 176.134 177.584 0.129 0.000 1.056 75 A CA -0.579 51.509 52.037 0.086 0.000 0.688 75 A CB 1.803 20.824 19.000 0.034 0.000 1.282 75 A HN 0.606 nan 8.150 nan 0.000 0.400 76 V N 2.105 122.127 119.914 0.181 0.000 2.444 76 V HA 0.769 4.889 4.120 -0.001 0.000 0.294 76 V C 0.375 176.523 176.094 0.089 0.000 1.022 76 V CA 0.117 62.495 62.300 0.129 0.000 0.850 76 V CB 1.340 33.233 31.823 0.116 0.000 0.992 76 V HN 1.265 nan 8.190 nan 0.000 0.426 77 T N 0.977 115.593 114.554 0.103 0.000 2.858 77 T HA 0.951 5.301 4.350 -0.001 0.000 0.285 77 T C 0.404 175.188 174.700 0.139 0.000 1.052 77 T CA 0.129 62.288 62.100 0.098 0.000 1.009 77 T CB 1.858 70.775 68.868 0.082 0.000 1.241 77 T HN 1.890 nan 8.240 nan 0.000 0.542 78 G N 0.770 109.640 108.800 0.117 0.000 2.496 78 G HA2 0.276 4.235 3.960 -0.001 0.000 0.243 78 G HA3 0.276 4.235 3.960 -0.001 0.000 0.243 78 G C 0.305 175.218 174.900 0.021 0.000 1.176 78 G CA -0.020 45.151 45.100 0.118 0.000 0.940 78 G HN 1.916 nan 8.290 nan 0.000 0.573 79 A N 0.421 123.231 122.820 -0.018 0.000 2.546 79 A HA 0.461 4.780 4.320 -0.001 0.000 0.243 79 A C 0.397 177.939 177.584 -0.069 0.000 1.063 79 A CA 1.248 53.243 52.037 -0.071 0.000 0.757 79 A CB 0.196 19.135 19.000 -0.102 0.000 0.991 79 A HN 1.190 nan 8.150 nan 0.000 0.503 80 D N 2.171 122.518 120.400 -0.089 0.000 2.338 80 D HA 0.229 4.869 4.640 -0.001 0.000 0.255 80 D C 1.234 177.491 176.300 -0.071 0.000 1.237 80 D CA 0.760 54.714 54.000 -0.078 0.000 0.883 80 D CB 0.522 41.281 40.800 -0.070 0.000 1.087 80 D HN 0.490 nan 8.370 nan 0.000 0.485 81 T N -0.028 114.484 114.554 -0.070 0.000 3.134 81 T HA 0.157 4.506 4.350 -0.001 0.000 0.260 81 T C 0.265 174.918 174.700 -0.078 0.000 1.027 81 T CA -0.447 61.622 62.100 -0.052 0.000 0.913 81 T CB -0.295 68.549 68.868 -0.040 0.000 1.046 81 T HN 0.382 nan 8.240 nan 0.000 0.553 82 D N 2.684 123.015 120.400 -0.114 0.000 2.737 82 D HA -0.088 4.552 4.640 -0.001 0.000 0.238 82 D C -2.381 173.766 176.300 -0.255 0.000 1.157 82 D CA 0.430 54.335 54.000 -0.159 0.000 0.694 82 D CB -0.331 40.419 40.800 -0.084 0.000 1.021 82 D HN 0.381 nan 8.370 nan 0.000 0.420 83 P HA 0.327 nan 4.420 nan 0.000 0.269 83 P C -0.748 176.137 177.300 -0.692 0.000 1.215 83 P CA -0.208 62.564 63.100 -0.545 0.000 0.780 83 P CB 1.357 32.636 31.700 -0.700 0.000 0.898 84 A N 1.985 124.686 122.820 -0.198 0.000 2.515 84 A HA 0.628 4.948 4.320 -0.001 0.000 0.296 84 A C -1.249 176.511 177.584 0.294 0.000 1.094 84 A CA -0.647 51.423 52.037 0.056 0.000 0.718 84 A CB 1.607 20.614 19.000 0.012 0.000 1.307 84 A HN 0.278 nan 8.150 nan 0.000 0.408 85 V N 2.557 122.637 119.914 0.278 0.000 2.407 85 V HA 0.338 4.458 4.120 -0.001 0.000 0.291 85 V C -0.351 175.825 176.094 0.138 0.000 1.018 85 V CA -0.646 61.775 62.300 0.201 0.000 0.842 85 V CB 0.940 32.881 31.823 0.196 0.000 0.996 85 V HN 0.951 nan 8.190 nan 0.000 0.426 86 N N 4.258 123.018 118.700 0.100 0.000 2.725 86 N HA -0.215 4.525 4.740 -0.001 0.000 0.251 86 N C 1.248 176.795 175.510 0.062 0.000 1.031 86 N CA 1.645 54.738 53.050 0.072 0.000 0.720 86 N CB -1.141 37.390 38.487 0.072 0.000 0.930 86 N HN 1.481 nan 8.380 nan 0.000 0.543 87 G N -1.888 106.946 108.800 0.057 0.000 2.245 87 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 87 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 87 G C 0.060 174.986 174.900 0.043 0.000 0.985 87 G CA 0.487 45.611 45.100 0.040 0.000 0.625 87 G HN 0.426 nan 8.290 nan 0.000 0.536 88 I N 2.170 122.781 120.570 0.068 0.000 2.312 88 I HA 0.361 4.531 4.170 -0.001 0.000 0.291 88 I C -1.995 174.165 176.117 0.072 0.000 1.031 88 I CA -3.490 57.852 61.300 0.070 0.000 1.293 88 I CB 0.633 38.687 38.000 0.089 0.000 1.403 88 I HN -0.144 nan 8.210 nan 0.000 0.484 89 P HA 0.144 nan 4.420 nan 0.000 0.271 89 P C 0.128 177.413 177.300 -0.025 0.000 1.218 89 P CA 0.091 63.148 63.100 -0.072 0.000 0.780 89 P CB 0.393 32.041 31.700 -0.087 0.000 0.901 90 F N -0.571 119.276 119.950 -0.173 0.000 2.831 90 F HA 0.588 5.115 4.527 -0.001 0.000 0.334 90 F C 0.572 176.295 175.800 -0.129 0.000 1.071 90 F CA 0.046 57.895 58.000 -0.252 0.000 1.172 90 F CB -0.146 38.376 39.000 -0.797 0.000 1.054 90 F HN 0.520 nan 8.300 nan 0.000 0.572 91 G N 1.534 110.143 108.800 -0.320 0.000 3.055 91 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.686 91 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.686 91 G C -0.540 174.285 174.900 -0.125 0.000 1.087 91 G CA -0.528 44.486 45.100 -0.143 0.000 0.779 91 G HN 0.335 nan 8.290 nan 0.000 0.599 92 T N 1.254 115.742 114.554 -0.110 0.000 2.898 92 T HA 0.424 4.774 4.350 -0.001 0.000 0.301 92 T C 1.305 176.020 174.700 0.025 0.000 1.049 92 T CA 0.842 62.915 62.100 -0.045 0.000 1.095 92 T CB 0.241 69.075 68.868 -0.057 0.000 0.976 92 T HN 1.336 nan 8.240 nan 0.000 0.539 93 N N -0.014 118.717 118.700 0.052 0.000 2.747 93 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 93 N C -0.639 174.913 175.510 0.070 0.000 1.107 93 N CA 0.573 53.654 53.050 0.052 0.000 0.707 93 N CB -1.079 37.425 38.487 0.029 0.000 1.054 93 N HN 0.675 nan 8.380 nan 0.000 0.555 94 S N -0.638 115.132 115.700 0.118 0.000 2.541 94 S HA 0.544 5.013 4.470 -0.001 0.000 0.280 94 S C -0.245 174.439 174.600 0.140 0.000 1.112 94 S CA -1.061 57.217 58.200 0.131 0.000 0.925 94 S CB 2.254 65.551 63.200 0.161 0.000 1.067 94 S HN 0.301 nan 8.310 nan 0.000 0.479 95 I N 2.578 123.196 120.570 0.080 0.000 2.648 95 I HA 0.277 4.447 4.170 -0.001 0.000 0.284 95 I C -0.608 175.507 176.117 -0.003 0.000 1.153 95 I CA 0.331 61.631 61.300 0.000 0.000 1.426 95 I CB 0.289 38.272 38.000 -0.028 0.000 1.381 95 I HN 0.952 nan 8.210 nan 0.000 0.571 96 H N 6.000 124.878 119.070 -0.319 0.000 2.806 96 H HA 0.490 5.046 4.556 -0.001 0.000 0.367 96 H C -1.163 173.820 175.328 -0.575 0.000 1.136 96 H CA -0.627 55.160 56.048 -0.436 0.000 1.178 96 H CB 1.205 30.454 29.762 -0.855 0.000 1.718 96 H HN 0.528 nan 8.280 nan 0.000 0.540 97 H N 3.979 122.598 119.070 -0.752 0.000 2.519 97 H HA 0.380 4.935 4.556 -0.001 0.000 0.316 97 H C -0.645 174.306 175.328 -0.628 0.000 1.065 97 H CA -0.607 55.115 56.048 -0.544 0.000 1.264 97 H CB 1.208 30.715 29.762 -0.426 0.000 1.413 97 H HN 0.204 nan 8.280 nan 0.000 0.465 98 V N 4.634 124.334 119.914 -0.357 0.000 2.555 98 V HA 0.154 4.274 4.120 -0.001 0.000 0.302 98 V C 0.288 176.224 176.094 -0.263 0.000 1.038 98 V CA -0.944 61.188 62.300 -0.280 0.000 0.887 98 V CB 1.797 33.545 31.823 -0.124 0.000 0.991 98 V HN 0.753 nan 8.190 nan 0.000 0.434 99 H N 1.303 120.369 119.070 -0.008 0.000 2.488 99 H HA 0.279 4.834 4.556 -0.001 0.000 0.347 99 H C -0.390 174.943 175.328 0.008 0.000 1.174 99 H CA -0.715 55.332 56.048 -0.001 0.000 1.307 99 H CB 1.255 31.015 29.762 -0.003 0.000 1.517 99 H HN 0.702 nan 8.280 nan 0.000 0.554 100 D N 0.064 120.556 120.400 0.152 0.000 2.531 100 D HA 0.042 4.682 4.640 -0.001 0.000 0.239 100 D C 1.286 177.630 176.300 0.073 0.000 1.144 100 D CA 1.773 55.823 54.000 0.084 0.000 0.869 100 D CB 0.135 40.973 40.800 0.062 0.000 1.160 100 D HN 0.847 nan 8.370 nan 0.000 0.484 101 G N 3.192 112.024 108.800 0.054 0.000 2.213 101 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.236 101 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.236 101 G C 0.365 175.293 174.900 0.047 0.000 0.991 101 G CA 0.249 45.374 45.100 0.042 0.000 0.629 101 G HN 0.601 nan 8.290 nan 0.000 0.517 102 Q N -0.094 119.745 119.800 0.065 0.000 2.312 102 Q HA 0.568 4.908 4.340 -0.001 0.000 0.236 102 Q C -0.168 175.862 176.000 0.051 0.000 0.965 102 Q CA -0.330 55.513 55.803 0.066 0.000 0.894 102 Q CB 2.186 30.977 28.738 0.089 0.000 1.225 102 Q HN 0.192 nan 8.270 nan 0.000 0.478 103 V N 2.977 122.922 119.914 0.052 0.000 2.370 103 V HA 0.324 4.444 4.120 -0.001 0.000 0.283 103 V C -0.141 175.996 176.094 0.071 0.000 1.023 103 V CA -0.502 61.822 62.300 0.040 0.000 0.857 103 V CB 1.019 32.853 31.823 0.019 0.000 0.985 103 V HN 0.570 nan 8.190 nan 0.000 0.443 104 I N 4.116 124.734 120.570 0.080 0.000 2.395 104 I HA 0.445 4.615 4.170 -0.001 0.000 0.289 104 I C 0.386 176.572 176.117 0.114 0.000 1.023 104 I CA 0.418 61.808 61.300 0.150 0.000 1.350 104 I CB 1.520 39.626 38.000 0.176 0.000 1.409 104 I HN 0.637 nan 8.210 nan 0.000 0.507 105 S N 7.601 123.383 115.700 0.135 0.000 2.672 105 S HA 0.629 5.099 4.470 -0.001 0.000 0.291 105 S C -0.875 173.768 174.600 0.072 0.000 1.145 105 S CA -0.778 57.465 58.200 0.071 0.000 1.013 105 S CB 0.697 63.917 63.200 0.032 0.000 1.017 105 S HN 0.470 nan 8.310 nan 0.000 0.487 106 L N 4.495 125.773 121.223 0.092 0.000 2.307 106 L HA 0.673 5.013 4.340 -0.001 0.000 0.282 106 L C 1.330 178.219 176.870 0.032 0.000 1.051 106 L CA -0.991 53.881 54.840 0.054 0.000 0.804 106 L CB 0.910 43.021 42.059 0.086 0.000 1.197 106 L HN 0.783 nan 8.230 nan 0.000 0.431 107 G N 1.604 110.403 108.800 -0.002 0.000 2.624 107 G HA2 0.586 4.545 3.960 -0.001 0.000 0.217 107 G HA3 0.586 4.545 3.960 -0.001 0.000 0.217 107 G C -0.676 174.240 174.900 0.028 0.000 1.506 107 G CA -0.134 44.971 45.100 0.007 0.000 1.072 107 G HN 0.759 nan 8.290 nan 0.000 0.568 108 A N 0.607 123.448 122.820 0.035 0.000 2.318 108 A HA 0.758 5.077 4.320 -0.001 0.000 0.317 108 A C -2.357 175.264 177.584 0.062 0.000 1.159 108 A CA -1.253 50.822 52.037 0.063 0.000 0.799 108 A CB 1.523 20.567 19.000 0.072 0.000 1.194 108 A HN 0.482 nan 8.150 nan 0.000 0.479 109 P HA 0.252 nan 4.420 nan 0.000 0.279 109 P C -0.076 177.251 177.300 0.045 0.000 1.252 109 P CA -0.113 62.986 63.100 -0.001 0.000 0.811 109 P CB 0.736 32.397 31.700 -0.066 0.000 1.035 110 H N -1.196 117.888 119.070 0.023 0.000 2.639 110 H HA 0.219 4.774 4.556 -0.001 0.000 0.267 110 H C -0.121 175.222 175.328 0.024 0.000 0.958 110 H CA -0.090 55.976 56.048 0.030 0.000 1.221 110 H CB 0.328 30.101 29.762 0.018 0.000 1.446 110 H HN 0.320 nan 8.280 nan 0.000 0.512 111 S N 0.084 115.480 115.700 -0.506 0.000 2.532 111 S HA 0.565 5.034 4.470 -0.001 0.000 0.299 111 S C -0.004 174.468 174.600 -0.214 0.000 1.105 111 S CA 0.324 58.331 58.200 -0.321 0.000 1.018 111 S CB 1.139 64.074 63.200 -0.440 0.000 1.021 111 S HN 1.058 nan 8.310 nan 0.000 0.483 112 G N 2.388 111.110 108.800 -0.130 0.000 2.795 112 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.664 112 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.664 112 G C -0.206 174.596 174.900 -0.162 0.000 1.381 112 G CA 0.033 45.060 45.100 -0.121 0.000 0.853 112 G HN 1.315 nan 8.290 nan 0.000 0.545 113 L N -0.813 120.293 121.223 -0.195 0.000 2.758 113 L HA 0.528 4.868 4.340 -0.001 0.000 0.234 113 L C 1.247 177.937 176.870 -0.300 0.000 1.049 113 L CA 0.838 55.471 54.840 -0.344 0.000 0.908 113 L CB 0.227 42.052 42.059 -0.391 0.000 1.362 113 L HN 0.657 nan 8.230 nan 0.000 0.499 114 R N -0.167 120.214 120.500 -0.199 0.000 2.445 114 R HA 0.686 5.026 4.340 -0.001 0.000 0.308 114 R C -0.799 175.367 176.300 -0.224 0.000 0.961 114 R CA -0.351 55.608 56.100 -0.235 0.000 0.862 114 R CB 1.852 32.038 30.300 -0.189 0.000 1.144 114 R HN 0.031 nan 8.270 nan 0.000 0.447 115 S N 1.658 117.137 115.700 -0.368 0.000 2.536 115 S HA 0.508 4.978 4.470 -0.001 0.000 0.298 115 S C -1.399 172.862 174.600 -0.565 0.000 1.083 115 S CA -0.650 57.390 58.200 -0.266 0.000 0.995 115 S CB 1.058 64.173 63.200 -0.142 0.000 1.058 115 S HN 0.379 nan 8.310 nan 0.000 0.488 116 Y N 1.462 121.743 120.300 -0.031 0.000 2.326 116 Y HA 0.526 5.075 4.550 -0.001 0.000 0.331 116 Y C -0.467 175.417 175.900 -0.027 0.000 0.962 116 Y CA -0.865 57.221 58.100 -0.023 0.000 1.167 116 Y CB 1.187 39.658 38.460 0.019 0.000 1.148 116 Y HN 0.468 nan 8.280 nan 0.000 0.463 117 L N 4.130 125.362 121.223 0.015 0.000 2.262 117 L HA 0.866 5.205 4.340 -0.001 0.000 0.288 117 L C -0.368 176.523 176.870 0.034 0.000 1.035 117 L CA -0.378 54.475 54.840 0.021 0.000 0.820 117 L CB 0.194 42.231 42.059 -0.036 0.000 1.204 117 L HN 0.649 nan 8.230 nan 0.000 0.424 118 A N 4.599 127.440 122.820 0.035 0.000 2.306 118 A HA 0.806 5.126 4.320 -0.001 0.000 0.330 118 A C -1.100 176.473 177.584 -0.019 0.000 1.146 118 A CA -0.532 51.505 52.037 -0.002 0.000 0.827 118 A CB 1.731 20.707 19.000 -0.039 0.000 1.178 118 A HN 0.755 nan 8.150 nan 0.000 0.490 119 V N 1.959 121.852 119.914 -0.035 0.000 2.709 119 V HA 0.597 4.717 4.120 -0.001 0.000 0.308 119 V C -0.019 176.009 176.094 -0.110 0.000 1.062 119 V CA -0.914 61.347 62.300 -0.065 0.000 0.901 119 V CB 1.732 33.538 31.823 -0.028 0.000 1.003 119 V HN 1.088 nan 8.190 nan 0.000 0.425 120 R N 4.879 125.260 120.500 -0.197 0.000 2.458 120 R HA 0.478 4.818 4.340 -0.001 0.000 0.303 120 R C 1.068 177.155 176.300 -0.355 0.000 1.013 120 R CA 1.648 57.564 56.100 -0.307 0.000 1.026 120 R CB 0.156 30.194 30.300 -0.436 0.000 0.948 120 R HN 1.594 nan 8.270 nan 0.000 0.417 121 G N 1.944 110.664 108.800 -0.134 0.000 2.238 121 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.217 121 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.217 121 G C 0.580 175.508 174.900 0.047 0.000 0.996 121 G CA -0.366 44.772 45.100 0.063 0.000 0.632 121 G HN 1.542 nan 8.290 nan 0.000 0.503 122 G N -0.315 108.489 108.800 0.007 0.000 2.787 122 G HA2 0.114 4.074 3.960 -0.001 0.000 0.685 122 G HA3 0.114 4.074 3.960 -0.001 0.000 0.685 122 G C -0.158 174.765 174.900 0.038 0.000 1.437 122 G CA -0.260 44.853 45.100 0.022 0.000 0.872 122 G HN 1.129 nan 8.290 nan 0.000 0.566 123 I N 1.402 121.999 120.570 0.044 0.000 2.389 123 I HA 0.101 4.271 4.170 -0.001 0.000 0.295 123 I C 0.870 177.017 176.117 0.051 0.000 1.117 123 I CA -0.002 61.328 61.300 0.049 0.000 1.317 123 I CB 0.639 38.668 38.000 0.048 0.000 1.431 123 I HN 0.531 nan 8.210 nan 0.000 0.521 124 D N 6.304 126.734 120.400 0.050 0.000 3.038 124 D HA 0.102 4.742 4.640 -0.001 0.000 0.243 124 D C 0.424 176.750 176.300 0.042 0.000 1.245 124 D CA -0.136 53.892 54.000 0.047 0.000 0.871 124 D CB 0.032 40.861 40.800 0.049 0.000 1.089 124 D HN 0.335 nan 8.370 nan 0.000 0.464 125 V N -1.834 118.106 119.914 0.043 0.000 3.133 125 V HA 0.389 4.509 4.120 -0.001 0.000 0.305 125 V C 0.807 176.923 176.094 0.037 0.000 1.084 125 V CA -0.747 61.577 62.300 0.039 0.000 1.089 125 V CB 0.787 32.634 31.823 0.041 0.000 1.073 125 V HN 0.093 nan 8.190 nan 0.000 0.477 126 T N 4.469 119.043 114.554 0.034 0.000 2.853 126 T HA 0.295 4.645 4.350 -0.001 0.000 0.298 126 T C -2.196 172.524 174.700 0.033 0.000 0.978 126 T CA -0.020 62.098 62.100 0.031 0.000 1.152 126 T CB 0.303 69.188 68.868 0.028 0.000 0.914 126 T HN 0.799 nan 8.240 nan 0.000 0.539 127 P HA 0.347 nan 4.420 nan 0.000 0.272 127 P C -1.090 176.224 177.300 0.024 0.000 1.223 127 P CA -0.486 62.630 63.100 0.028 0.000 0.784 127 P CB 0.564 32.279 31.700 0.024 0.000 0.923 128 V N 4.412 124.338 119.914 0.021 0.000 2.443 128 V HA 0.202 4.322 4.120 -0.001 0.000 0.293 128 V C 0.476 176.571 176.094 0.002 0.000 1.021 128 V CA -0.725 61.584 62.300 0.014 0.000 0.848 128 V CB 0.824 32.660 31.823 0.022 0.000 0.998 128 V HN 0.525 nan 8.190 nan 0.000 0.424 129 L N 4.647 125.870 121.223 -0.001 0.000 3.660 129 L HA -0.246 4.093 4.340 -0.001 0.000 0.440 129 L C 1.368 178.237 176.870 -0.002 0.000 1.262 129 L CA 0.665 55.501 54.840 -0.007 0.000 0.837 129 L CB -1.639 40.404 42.059 -0.026 0.000 1.689 129 L HN 1.211 nan 8.230 nan 0.000 0.890 130 G N -0.841 107.962 108.800 0.006 0.000 2.155 130 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 130 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 130 G C 0.139 175.044 174.900 0.010 0.000 0.983 130 G CA 0.692 45.798 45.100 0.011 0.000 0.676 130 G HN 0.855 nan 8.290 nan 0.000 0.528 131 S N -1.688 114.016 115.700 0.007 0.000 2.549 131 S HA 0.686 5.156 4.470 -0.001 0.000 0.280 131 S C 0.858 175.468 174.600 0.018 0.000 1.109 131 S CA -0.578 57.626 58.200 0.007 0.000 0.905 131 S CB 1.233 64.427 63.200 -0.009 0.000 1.081 131 S HN 0.289 nan 8.310 nan 0.000 0.477 132 R N 1.459 121.975 120.500 0.027 0.000 2.359 132 R HA 0.264 4.604 4.340 -0.001 0.000 0.231 132 R C 0.003 176.333 176.300 0.050 0.000 0.913 132 R CA -0.063 56.062 56.100 0.042 0.000 1.075 132 R CB 0.336 30.665 30.300 0.049 0.000 1.087 132 R HN 0.397 nan 8.270 nan 0.000 0.515 133 S N 0.860 116.577 115.700 0.029 0.000 2.548 133 S HA 0.060 4.530 4.470 -0.001 0.000 0.277 133 S C -0.854 173.780 174.600 0.057 0.000 1.315 133 S CA -0.367 57.849 58.200 0.027 0.000 1.050 133 S CB 0.486 63.671 63.200 -0.025 0.000 0.918 133 S HN 0.176 nan 8.310 nan 0.000 0.497 134 Y N 3.088 123.377 120.300 -0.018 0.000 2.327 134 Y HA 0.309 4.859 4.550 -0.000 0.000 0.336 134 Y C -0.166 175.721 175.900 -0.021 0.000 1.035 134 Y CA -1.009 57.081 58.100 -0.016 0.000 1.165 134 Y CB 0.673 39.128 38.460 -0.009 0.000 1.181 134 Y HN 0.495 nan 8.280 nan 0.000 0.494 135 D N 6.050 125.961 120.400 -0.816 0.000 2.427 135 D HA 0.216 4.855 4.640 -0.001 0.000 0.226 135 D C -0.402 175.397 176.300 -0.835 0.000 1.076 135 D CA -0.089 53.560 54.000 -0.584 0.000 0.849 135 D CB 1.074 41.657 40.800 -0.361 0.000 1.052 135 D HN 0.453 nan 8.370 nan 0.000 0.515 139 A N 0.923 123.620 122.820 -0.204 0.000 2.872 139 A HA -0.145 4.175 4.320 -0.001 0.000 0.273 139 A C 0.144 177.682 177.584 -0.078 0.000 1.442 139 A CA 1.127 53.093 52.037 -0.120 0.000 0.801 139 A CB -2.625 16.444 19.000 0.115 0.000 1.031 139 A HN 0.890 nan 8.150 nan 0.000 0.582 140 I N -0.111 120.328 120.570 -0.219 0.000 2.365 140 I HA 0.561 4.731 4.170 -0.001 0.000 0.291 140 I C 1.105 177.170 176.117 -0.087 0.000 1.004 140 I CA 1.018 62.255 61.300 -0.107 0.000 1.311 140 I CB 1.319 39.250 38.000 -0.114 0.000 1.401 140 I HN 1.188 nan 8.210 nan 0.000 0.491 141 G N 6.742 115.586 108.800 0.073 0.000 2.384 141 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.668 141 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.668 141 G C -3.183 171.867 174.900 0.251 0.000 1.280 141 G CA -1.259 43.929 45.100 0.148 0.000 0.992 141 G HN 0.368 nan 8.290 nan 0.000 0.512 142 P HA 0.376 nan 4.420 nan 0.000 0.264 142 P C 0.357 177.677 177.300 0.033 0.000 1.193 142 P CA 0.142 63.303 63.100 0.101 0.000 0.763 142 P CB 0.770 32.509 31.700 0.066 0.000 0.810 143 S N 4.915 120.570 115.700 -0.075 0.000 2.566 143 S HA 0.101 4.570 4.470 -0.001 0.000 0.280 143 S C -1.997 172.342 174.600 -0.436 0.000 1.343 143 S CA -0.552 57.464 58.200 -0.306 0.000 1.036 143 S CB -0.871 62.242 63.200 -0.146 0.000 0.866 143 S HN 0.399 nan 8.310 nan 0.000 0.526 144 P HA 0.048 nan 4.420 nan 0.000 0.264 144 P C -0.441 176.759 177.300 -0.167 0.000 1.183 144 P CA 0.120 62.990 63.100 -0.383 0.000 0.763 144 P CB 0.191 31.693 31.700 -0.330 0.000 0.807 145 L N 3.988 125.166 121.223 -0.075 0.000 2.485 145 L HA 0.146 4.485 4.340 -0.001 0.000 0.275 145 L C 1.216 178.100 176.870 0.023 0.000 1.207 145 L CA 0.379 55.226 54.840 0.012 0.000 0.855 145 L CB -0.013 42.113 42.059 0.112 0.000 1.114 145 L HN 0.343 nan 8.230 nan 0.000 0.485 146 R N 1.985 122.499 120.500 0.024 0.000 2.795 146 R HA 0.465 4.805 4.340 -0.001 0.000 0.275 146 R C -2.581 173.724 176.300 0.008 0.000 0.981 146 R CA -2.455 53.651 56.100 0.010 0.000 0.917 146 R CB 1.534 31.830 30.300 -0.006 0.000 1.202 146 R HN 0.224 nan 8.270 nan 0.000 0.469 147 P HA 0.071 nan 4.420 nan 0.000 0.265 147 P C 0.679 177.968 177.300 -0.018 0.000 1.193 147 P CA 0.959 64.042 63.100 -0.028 0.000 0.765 147 P CB 0.467 32.148 31.700 -0.032 0.000 0.823 148 G N 1.980 110.768 108.800 -0.019 0.000 2.232 148 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.226 148 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.226 148 G C -0.130 174.771 174.900 0.001 0.000 0.996 148 G CA -0.396 44.699 45.100 -0.010 0.000 0.626 148 G HN 0.504 nan 8.290 nan 0.000 0.509 149 D N 0.740 121.146 120.400 0.009 0.000 2.455 149 D HA 0.426 5.066 4.640 -0.001 0.000 0.241 149 D C 0.371 176.690 176.300 0.031 0.000 1.138 149 D CA 0.336 54.350 54.000 0.023 0.000 0.877 149 D CB 1.750 42.572 40.800 0.036 0.000 1.187 149 D HN 0.207 nan 8.370 nan 0.000 0.451 150 V N 4.076 124.009 119.914 0.031 0.000 2.334 150 V HA 0.253 4.372 4.120 -0.001 0.000 0.281 150 V C 0.181 176.301 176.094 0.043 0.000 1.016 150 V CA -0.693 61.627 62.300 0.035 0.000 0.832 150 V CB 0.964 32.802 31.823 0.025 0.000 0.999 150 V HN 0.297 nan 8.190 nan 0.000 0.439 151 L N 8.048 129.305 121.223 0.057 0.000 2.272 151 L HA 0.494 4.834 4.340 -0.001 0.000 0.289 151 L C -2.371 174.532 176.870 0.055 0.000 1.032 151 L CA -1.765 53.111 54.840 0.061 0.000 0.810 151 L CB 1.798 43.906 42.059 0.083 0.000 1.205 151 L HN 0.397 nan 8.230 nan 0.000 0.422 152 P HA 0.140 nan 4.420 nan 0.000 0.275 152 P C -0.658 176.675 177.300 0.055 0.000 1.228 152 P CA -0.331 62.797 63.100 0.048 0.000 0.786 152 P CB 1.145 32.869 31.700 0.041 0.000 0.927 153 V N 2.892 122.844 119.914 0.063 0.000 2.407 153 V HA 0.458 4.578 4.120 -0.001 0.000 0.278 153 V C 1.225 177.376 176.094 0.095 0.000 1.037 153 V CA -0.307 62.040 62.300 0.077 0.000 0.900 153 V CB 0.788 32.663 31.823 0.087 0.000 0.983 153 V HN 0.754 nan 8.190 nan 0.000 0.459 154 G N 3.358 112.217 108.800 0.098 0.000 2.664 154 G HA2 0.230 4.190 3.960 -0.001 0.000 0.242 154 G HA3 0.230 4.190 3.960 -0.001 0.000 0.242 154 G C -0.016 174.980 174.900 0.160 0.000 1.225 154 G CA -0.400 44.761 45.100 0.103 0.000 0.849 154 G HN 0.640 nan 8.290 nan 0.000 0.581 155 E N 0.859 121.111 120.200 0.087 0.000 2.398 155 E HA 0.164 4.513 4.350 -0.001 0.000 0.263 155 E C 0.285 176.939 176.600 0.090 0.000 1.046 155 E CA 0.393 56.806 56.400 0.022 0.000 0.908 155 E CB 0.778 30.470 29.700 -0.013 0.000 0.963 155 E HN 0.760 nan 8.360 nan 0.000 0.431 156 H N -1.705 117.374 119.070 0.014 0.000 3.042 156 H HA 0.325 4.881 4.556 -0.001 0.000 0.346 156 H C -0.451 174.887 175.328 0.017 0.000 1.294 156 H CA -0.756 55.301 56.048 0.015 0.000 1.141 156 H CB 0.625 30.396 29.762 0.016 0.000 1.872 156 H HN 0.451 nan 8.280 nan 0.000 0.541 157 T N -1.216 113.413 114.554 0.125 0.000 2.810 157 T HA 0.188 4.537 4.350 -0.001 0.000 0.277 157 T C -0.002 174.799 174.700 0.169 0.000 0.973 157 T CA -0.600 61.547 62.100 0.080 0.000 0.949 157 T CB 0.945 69.852 68.868 0.066 0.000 1.075 157 T HN 0.551 nan 8.240 nan 0.000 0.537 158 D N 1.356 121.825 120.400 0.114 0.000 2.517 158 D HA 0.168 4.807 4.640 -0.001 0.000 0.301 158 D C -0.235 176.141 176.300 0.126 0.000 1.202 158 D CA -0.366 53.714 54.000 0.133 0.000 0.910 158 D CB 0.319 41.178 40.800 0.098 0.000 1.021 158 D HN 0.722 nan 8.370 nan 0.000 0.499 159 E N 1.271 121.554 120.200 0.138 0.000 2.105 159 E HA 0.269 4.619 4.350 -0.001 0.000 0.285 159 E C -0.733 175.992 176.600 0.209 0.000 1.055 159 E CA -0.519 55.965 56.400 0.139 0.000 0.843 159 E CB 0.949 30.703 29.700 0.090 0.000 1.067 159 E HN 0.071 nan 8.360 nan 0.000 0.398 160 F N 4.005 123.969 119.950 0.024 0.000 2.551 160 F HA 0.437 4.964 4.527 -0.001 0.000 0.316 160 F C -2.127 173.680 175.800 0.011 0.000 1.089 160 F CA -2.182 55.829 58.000 0.018 0.000 0.915 160 F CB 1.245 40.249 39.000 0.006 0.000 1.186 160 F HN 0.444 nan 8.300 nan 0.000 0.456 161 P HA 0.248 nan 4.420 nan 0.000 0.275 161 P C -1.617 175.494 177.300 -0.314 0.000 1.270 161 P CA -0.373 62.217 63.100 -0.849 0.000 0.791 161 P CB 0.613 31.896 31.700 -0.695 0.000 1.089 162 E N -0.285 119.763 120.200 -0.254 0.000 2.197 162 E HA 0.364 4.714 4.350 -0.001 0.000 0.281 162 E C -0.511 176.048 176.600 -0.069 0.000 0.995 162 E CA -0.504 55.863 56.400 -0.056 0.000 0.808 162 E CB 0.721 30.444 29.700 0.039 0.000 1.093 162 E HN 0.271 nan 8.360 nan 0.000 0.394 163 L N 3.867 125.067 121.223 -0.039 0.000 2.367 163 L HA 0.109 4.448 4.340 -0.001 0.000 0.275 163 L C -0.032 176.825 176.870 -0.022 0.000 1.129 163 L CA -0.383 54.436 54.840 -0.035 0.000 0.839 163 L CB 0.375 42.418 42.059 -0.027 0.000 1.133 163 L HN 0.456 nan 8.230 nan 0.000 0.453 164 D N 3.736 124.123 120.400 -0.023 0.000 2.348 164 D HA 0.131 4.770 4.640 -0.001 0.000 0.253 164 D C -0.189 176.105 176.300 -0.009 0.000 1.161 164 D CA -0.184 53.809 54.000 -0.011 0.000 0.876 164 D CB 1.396 42.189 40.800 -0.012 0.000 1.160 164 D HN 0.381 nan 8.370 nan 0.000 0.459 165 Q N 0.225 120.023 119.800 -0.004 0.000 2.226 165 Q HA 0.536 4.875 4.340 -0.001 0.000 0.256 165 Q C -0.618 175.381 176.000 -0.002 0.000 0.962 165 Q CA -0.732 55.068 55.803 -0.005 0.000 0.887 165 Q CB 1.750 30.484 28.738 -0.007 0.000 1.282 165 Q HN 0.595 nan 8.270 nan 0.000 0.449 166 A N 3.317 126.135 122.820 -0.004 0.000 2.540 166 A HA 0.337 4.657 4.320 -0.001 0.000 0.239 166 A C -1.946 175.638 177.584 -0.000 0.000 1.061 166 A CA -0.851 51.184 52.037 -0.003 0.000 0.758 166 A CB -0.808 18.189 19.000 -0.004 0.000 0.991 166 A HN 0.580 nan 8.150 nan 0.000 0.502 167 P HA 0.264 nan 4.420 nan 0.000 0.269 167 P C -0.794 176.507 177.300 0.002 0.000 1.211 167 P CA -0.205 62.897 63.100 0.004 0.000 0.781 167 P CB 0.330 32.033 31.700 0.005 0.000 0.877 168 V N 1.093 121.009 119.914 0.003 0.000 2.435 168 V HA 0.531 4.651 4.120 -0.001 0.000 0.290 168 V C 0.475 176.569 176.094 0.001 0.000 1.030 168 V CA -1.058 61.243 62.300 0.001 0.000 0.881 168 V CB 0.990 32.813 31.823 0.001 0.000 0.983 168 V HN 0.731 nan 8.190 nan 0.000 0.445 169 A N 3.870 126.690 122.820 0.000 0.000 2.440 169 A HA 0.684 5.004 4.320 -0.001 0.000 0.251 169 A C 0.806 178.389 177.584 -0.002 0.000 1.089 169 A CA 0.245 52.282 52.037 0.001 0.000 0.779 169 A CB 0.190 19.190 19.000 0.001 0.000 1.022 169 A HN 1.464 nan 8.150 nan 0.000 0.492 170 A N 2.368 125.188 122.820 -0.000 0.000 2.520 170 A HA 0.434 4.754 4.320 -0.001 0.000 0.235 170 A C 0.304 177.882 177.584 -0.010 0.000 1.065 170 A CA -0.036 51.998 52.037 -0.005 0.000 0.764 170 A CB -0.182 18.821 19.000 0.004 0.000 1.002 170 A HN 0.758 nan 8.150 nan 0.000 0.502 171 I N 1.359 121.914 120.570 -0.024 0.000 2.519 171 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 171 I C 1.158 177.263 176.117 -0.019 0.000 1.047 171 I CA -0.093 61.191 61.300 -0.026 0.000 1.381 171 I CB 1.201 39.173 38.000 -0.048 0.000 1.417 171 I HN 0.764 nan 8.210 nan 0.000 0.540 172 A N 5.814 128.628 122.820 -0.009 0.000 2.561 172 A HA -0.004 4.315 4.320 -0.001 0.000 0.251 172 A C 1.086 178.670 177.584 -0.000 0.000 1.062 172 A CA 0.224 52.261 52.037 0.001 0.000 0.761 172 A CB -0.106 18.898 19.000 0.005 0.000 0.986 172 A HN 0.902 nan 8.150 nan 0.000 0.510 173 E N 1.442 121.651 120.200 0.016 0.000 2.076 173 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 173 E C 0.772 177.392 176.600 0.033 0.000 0.979 173 E CA 1.483 57.903 56.400 0.033 0.000 0.807 173 E CB 0.199 29.941 29.700 0.070 0.000 0.761 173 E HN 0.923 nan 8.360 nan 0.000 0.454 174 D N -0.883 119.534 120.400 0.027 0.000 3.106 174 D HA 0.007 4.647 4.640 -0.001 0.000 0.216 174 D C -0.303 176.008 176.300 0.019 0.000 1.540 174 D CA -0.036 53.979 54.000 0.024 0.000 1.389 174 D CB 0.539 41.353 40.800 0.024 0.000 1.080 174 D HN -0.211 nan 8.370 nan 0.000 0.270 175 V N 2.727 122.652 119.914 0.019 0.000 2.439 175 V HA 0.285 4.404 4.120 -0.001 0.000 0.271 175 V C -0.112 175.996 176.094 0.024 0.000 1.040 175 V CA -0.443 61.869 62.300 0.020 0.000 1.002 175 V CB 0.989 32.825 31.823 0.021 0.000 1.000 175 V HN 0.125 nan 8.190 nan 0.000 0.477 176 V N 5.336 125.263 119.914 0.021 0.000 2.407 176 V HA 0.410 4.530 4.120 -0.001 0.000 0.278 176 V C 0.111 176.223 176.094 0.030 0.000 1.037 176 V CA -0.738 61.574 62.300 0.020 0.000 0.900 176 V CB 1.356 33.183 31.823 0.006 0.000 0.983 176 V HN 0.788 nan 8.190 nan 0.000 0.459 177 E N 5.583 125.816 120.200 0.056 0.000 2.133 177 E HA 0.588 4.938 4.350 -0.001 0.000 0.274 177 E C -1.054 175.599 176.600 0.088 0.000 0.930 177 E CA -0.363 56.106 56.400 0.115 0.000 0.770 177 E CB 2.523 32.336 29.700 0.188 0.000 1.104 177 E HN 0.530 nan 8.360 nan 0.000 0.403 178 L N 2.354 123.602 121.223 0.042 0.000 2.365 178 L HA 0.294 4.634 4.340 -0.001 0.000 0.273 178 L C 0.132 177.024 176.870 0.035 0.000 1.000 178 L CA -1.043 53.807 54.840 0.018 0.000 0.819 178 L CB 1.817 43.854 42.059 -0.037 0.000 1.284 178 L HN 0.166 nan 8.230 nan 0.000 0.418 179 Q N 2.684 122.517 119.800 0.055 0.000 2.267 179 Q HA 0.501 4.840 4.340 -0.001 0.000 0.255 179 Q C -0.840 175.183 176.000 0.039 0.000 0.923 179 Q CA -0.368 55.477 55.803 0.071 0.000 0.925 179 Q CB 2.624 31.407 28.738 0.075 0.000 1.195 179 Q HN 0.339 nan 8.270 nan 0.000 0.417 180 V N 2.488 122.439 119.914 0.063 0.000 2.531 180 V HA 0.277 4.397 4.120 -0.001 0.000 0.301 180 V C -0.134 176.035 176.094 0.126 0.000 1.034 180 V CA -0.905 61.445 62.300 0.085 0.000 0.865 180 V CB 2.185 34.040 31.823 0.055 0.000 0.995 180 V HN 0.495 nan 8.190 nan 0.000 0.424 181 V N 7.807 127.730 119.914 0.015 0.000 2.427 181 V HA 0.227 4.346 4.120 -0.001 0.000 0.268 181 V C -1.864 174.155 176.094 -0.125 0.000 1.046 181 V CA -1.401 60.803 62.300 -0.160 0.000 0.970 181 V CB 1.096 32.870 31.823 -0.081 0.000 1.001 181 V HN 0.727 nan 8.190 nan 0.000 0.476 182 P HA 0.329 nan 4.420 nan 0.000 0.268 182 P C 0.420 177.579 177.300 -0.235 0.000 1.205 182 P CA 1.029 63.835 63.100 -0.489 0.000 0.771 182 P CB 0.743 31.817 31.700 -1.045 0.000 0.858 183 G N 3.735 112.459 108.800 -0.127 0.000 2.685 183 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.387 183 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.387 183 G C -2.249 172.641 174.900 -0.016 0.000 1.324 183 G CA -0.219 44.853 45.100 -0.046 0.000 0.878 183 G HN 0.377 nan 8.290 nan 0.000 0.527 184 P HA 0.094 nan 4.420 nan 0.000 0.235 184 P C 0.867 178.163 177.300 -0.006 0.000 1.177 184 P CA 0.689 63.781 63.100 -0.015 0.000 0.785 184 P CB 0.269 31.956 31.700 -0.021 0.000 0.885 185 R N 0.905 121.394 120.500 -0.018 0.000 2.694 185 R HA 0.087 4.427 4.340 -0.001 0.000 0.334 185 R C 1.020 177.406 176.300 0.143 0.000 1.143 185 R CA 0.086 56.160 56.100 -0.043 0.000 1.073 185 R CB -0.720 29.321 30.300 -0.433 0.000 1.366 185 R HN 0.355 nan 8.270 nan 0.000 0.577 186 D N 1.087 121.601 120.400 0.191 0.000 2.263 186 D HA -0.201 4.439 4.640 -0.001 0.000 0.208 186 D C 0.784 177.252 176.300 0.279 0.000 0.971 186 D CA 0.933 55.127 54.000 0.323 0.000 0.867 186 D CB 0.012 40.882 40.800 0.117 0.000 0.929 186 D HN 0.283 nan 8.370 nan 0.000 0.492 187 D N -0.196 120.298 120.400 0.156 0.000 2.350 187 D HA -0.182 4.457 4.640 -0.001 0.000 0.216 187 D C 1.303 177.609 176.300 0.009 0.000 0.968 187 D CA 0.175 54.229 54.000 0.090 0.000 0.894 187 D CB -0.902 39.941 40.800 0.072 0.000 0.909 187 D HN 0.299 nan 8.370 nan 0.000 0.520 188 W N 0.241 121.278 121.300 -0.438 0.000 2.800 188 W HA 0.195 4.855 4.660 -0.000 0.000 0.249 188 W C 0.097 176.027 176.519 -0.981 0.000 1.294 188 W CA -0.152 56.706 57.345 -0.811 0.000 1.402 188 W CB -0.258 28.477 29.460 -1.209 0.000 1.126 188 W HN -0.204 nan 8.180 nan 0.000 0.652 189 F N -1.018 119.007 119.950 0.125 0.000 2.443 189 F HA 0.252 4.779 4.527 0.001 0.000 0.335 189 F C 1.060 176.920 175.800 0.100 0.000 1.104 189 F CA -1.180 56.886 58.000 0.110 0.000 1.013 189 F CB 0.601 39.673 39.000 0.119 0.000 1.136 189 F HN -0.459 nan 8.300 nan 0.000 0.470 190 V N 0.357 120.422 119.914 0.252 0.000 2.332 190 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 190 V C 0.516 176.712 176.094 0.171 0.000 1.055 190 V CA 2.043 64.442 62.300 0.165 0.000 1.038 190 V CB -0.365 31.542 31.823 0.140 0.000 0.651 190 V HN 0.753 nan 8.190 nan 0.000 0.450 191 D N -1.280 119.249 120.400 0.216 0.000 2.517 191 D HA 0.218 4.858 4.640 -0.001 0.000 0.263 191 D C -1.725 174.714 176.300 0.232 0.000 1.233 191 D CA -1.723 52.390 54.000 0.188 0.000 0.849 191 D CB 1.317 42.203 40.800 0.143 0.000 1.261 191 D HN 0.132 nan 8.370 nan 0.000 0.516 192 P HA -0.110 nan 4.420 nan 0.000 0.218 192 P C 0.762 178.273 177.300 0.353 0.000 1.148 192 P CA 0.765 64.064 63.100 0.331 0.000 0.822 192 P CB 0.541 32.472 31.700 0.385 0.000 0.784 193 D N -0.205 120.400 120.400 0.340 0.000 2.311 193 D HA -0.101 4.538 4.640 -0.001 0.000 0.212 193 D C 2.025 178.393 176.300 0.113 0.000 0.972 193 D CA 0.624 54.796 54.000 0.287 0.000 0.887 193 D CB -0.556 40.412 40.800 0.281 0.000 0.915 193 D HN 0.273 nan 8.370 nan 0.000 0.497 194 I N 0.489 121.128 120.570 0.115 0.000 2.264 194 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 194 I C 2.320 178.485 176.117 0.080 0.000 1.111 194 I CA 0.422 61.764 61.300 0.070 0.000 1.382 194 I CB -0.053 38.006 38.000 0.099 0.000 1.060 194 I HN 0.012 nan 8.210 nan 0.000 0.418 195 L N 0.753 122.046 121.223 0.116 0.000 2.081 195 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 195 L C 2.066 178.936 176.870 0.001 0.000 1.080 195 L CA 1.926 56.853 54.840 0.146 0.000 0.754 195 L CB -0.351 41.639 42.059 -0.114 0.000 0.893 195 L HN 0.283 nan 8.230 nan 0.000 0.433 196 V N -4.245 115.508 119.914 -0.268 0.000 3.444 196 V HA 0.252 4.372 4.120 -0.001 0.000 0.308 196 V C 1.470 177.449 176.094 -0.191 0.000 1.371 196 V CA 0.185 62.258 62.300 -0.378 0.000 1.141 196 V CB -0.497 30.874 31.823 -0.753 0.000 1.037 196 V HN 0.428 nan 8.190 nan 0.000 0.433 197 R N -0.338 120.079 120.500 -0.137 0.000 2.541 197 R HA 0.309 4.648 4.340 -0.001 0.000 0.332 197 R C -0.125 176.058 176.300 -0.194 0.000 0.951 197 R CA 0.084 56.116 56.100 -0.114 0.000 1.136 197 R CB 1.179 31.438 30.300 -0.067 0.000 1.449 197 R HN 0.498 nan 8.270 nan 0.000 0.531 198 T N 1.020 115.381 114.554 -0.322 0.000 2.855 198 T HA 0.293 4.642 4.350 -0.001 0.000 0.281 198 T C -0.239 174.086 174.700 -0.625 0.000 1.007 198 T CA -0.684 61.052 62.100 -0.606 0.000 1.009 198 T CB 1.687 69.861 68.868 -1.156 0.000 0.983 198 T HN -0.063 nan 8.240 nan 0.000 0.455 199 N N 2.451 120.857 118.700 -0.491 0.000 2.482 199 N HA 0.136 4.876 4.740 -0.001 0.000 0.242 199 N C -0.975 174.343 175.510 -0.319 0.000 1.100 199 N CA -0.173 52.697 53.050 -0.300 0.000 0.946 199 N CB 0.333 38.714 38.487 -0.178 0.000 1.227 199 N HN 0.561 nan 8.380 nan 0.000 0.508 200 W N 2.308 123.558 121.300 -0.083 0.000 2.272 200 W HA 0.269 4.928 4.660 -0.001 0.000 0.318 200 W C 0.327 176.802 176.519 -0.073 0.000 1.255 200 W CA -0.632 56.665 57.345 -0.079 0.000 1.200 200 W CB 0.803 30.209 29.460 -0.090 0.000 1.170 200 W HN 0.078 nan 8.180 nan 0.000 0.549 201 L N 3.999 125.323 121.223 0.168 0.000 2.309 201 L HA 0.408 4.748 4.340 -0.001 0.000 0.282 201 L C -0.213 176.692 176.870 0.059 0.000 1.036 201 L CA -1.047 53.835 54.840 0.069 0.000 0.806 201 L CB 1.392 43.458 42.059 0.011 0.000 1.220 201 L HN 0.106 nan 8.230 nan 0.000 0.429 202 V N 2.303 122.238 119.914 0.035 0.000 2.432 202 V HA 0.276 4.396 4.120 -0.001 0.000 0.271 202 V C 0.836 176.937 176.094 0.010 0.000 1.046 202 V CA -0.589 61.722 62.300 0.018 0.000 0.945 202 V CB 1.161 32.993 31.823 0.015 0.000 0.992 202 V HN 0.932 nan 8.190 nan 0.000 0.471 203 T N 1.237 115.789 114.554 -0.002 0.000 2.918 203 T HA 0.183 4.532 4.350 -0.001 0.000 0.283 203 T C 0.956 175.669 174.700 0.022 0.000 1.001 203 T CA -0.514 61.584 62.100 -0.003 0.000 1.041 203 T CB 0.879 69.730 68.868 -0.029 0.000 1.028 203 T HN 0.481 nan 8.240 nan 0.000 0.511 204 N N 0.319 119.037 118.700 0.029 0.000 2.585 204 N HA -0.032 4.708 4.740 -0.001 0.000 0.188 204 N C 1.325 176.863 175.510 0.046 0.000 1.102 204 N CA 0.220 53.301 53.050 0.051 0.000 0.920 204 N CB -0.253 38.254 38.487 0.034 0.000 0.963 204 N HN 0.406 nan 8.380 nan 0.000 0.447 205 R N -0.424 120.093 120.500 0.028 0.000 2.310 205 R HA 0.219 4.559 4.340 -0.001 0.000 0.202 205 R C 0.238 176.557 176.300 0.032 0.000 0.933 205 R CA -0.060 56.058 56.100 0.029 0.000 1.054 205 R CB -0.823 29.489 30.300 0.021 0.000 0.985 205 R HN 0.009 nan 8.270 nan 0.000 0.489 206 S N 2.214 117.932 115.700 0.030 0.000 2.560 206 S HA 0.151 4.621 4.470 -0.001 0.000 0.284 206 S C 0.221 174.841 174.600 0.033 0.000 1.327 206 S CA 0.053 58.266 58.200 0.023 0.000 1.055 206 S CB 0.613 63.822 63.200 0.014 0.000 0.868 206 S HN 0.385 nan 8.310 nan 0.000 0.506 207 D N 0.798 121.213 120.400 0.026 0.000 2.946 207 D HA 0.232 4.872 4.640 -0.001 0.000 0.337 207 D C 0.044 176.357 176.300 0.022 0.000 1.332 207 D CA -0.877 53.142 54.000 0.031 0.000 0.935 207 D CB 0.135 40.961 40.800 0.042 0.000 1.440 207 D HN 0.269 nan 8.370 nan 0.000 0.540 208 R N -0.463 120.053 120.500 0.027 0.000 2.316 208 R HA 0.133 4.473 4.340 -0.001 0.000 0.202 208 R C 1.585 177.903 176.300 0.030 0.000 1.029 208 R CA 0.509 56.623 56.100 0.025 0.000 1.018 208 R CB -0.218 30.097 30.300 0.025 0.000 0.888 208 R HN 0.235 nan 8.270 nan 0.000 0.471 209 V N -0.511 119.422 119.914 0.031 0.000 2.346 209 V HA 0.089 4.209 4.120 -0.001 0.000 0.244 209 V C 1.207 177.334 176.094 0.054 0.000 1.037 209 V CA 1.542 63.868 62.300 0.043 0.000 1.029 209 V CB 0.140 31.984 31.823 0.035 0.000 0.663 209 V HN 0.516 nan 8.190 nan 0.000 0.454 213 L N 2.210 123.388 121.223 -0.074 0.000 2.331 213 L HA 0.815 5.155 4.340 -0.001 0.000 0.275 213 L C 0.418 177.300 176.870 0.020 0.000 1.022 213 L CA -1.402 53.418 54.840 -0.034 0.000 0.812 213 L CB 2.064 44.018 42.059 -0.176 0.000 1.257 213 L HN 0.469 nan 8.230 nan 0.000 0.435 214 V N -1.044 118.929 119.914 0.099 0.000 2.823 214 V HA 1.089 5.209 4.120 -0.001 0.000 0.312 214 V C -0.152 176.071 176.094 0.216 0.000 1.072 214 V CA -0.255 62.012 62.300 -0.056 0.000 0.937 214 V CB 1.380 32.959 31.823 -0.406 0.000 1.013 214 V HN 0.961 nan 8.190 nan 0.000 0.430 218 L N 2.199 123.530 121.223 0.181 0.000 2.315 218 L HA 0.252 4.592 4.340 -0.001 0.000 0.283 218 L C 1.073 178.106 176.870 0.272 0.000 1.089 218 L CA 0.008 54.964 54.840 0.192 0.000 0.833 218 L CB 0.001 42.087 42.059 0.045 0.000 1.170 218 L HN 0.591 nan 8.230 nan 0.000 0.442 219 E N 3.103 123.467 120.200 0.274 0.000 2.301 219 E HA 0.253 4.603 4.350 -0.001 0.000 0.275 219 E C -1.057 175.826 176.600 0.471 0.000 1.030 219 E CA -0.657 55.920 56.400 0.295 0.000 0.852 219 E CB 0.635 30.431 29.700 0.161 0.000 1.060 219 E HN 0.256 nan 8.360 nan 0.000 0.401 220 Y N 1.919 122.325 120.300 0.178 0.000 2.336 220 Y HA 0.120 4.669 4.550 -0.001 0.000 0.331 220 Y C 1.554 177.460 175.900 0.010 0.000 1.211 220 Y CA -0.767 57.390 58.100 0.095 0.000 1.346 220 Y CB 0.902 39.406 38.460 0.072 0.000 1.271 220 Y HN 0.595 nan 8.280 nan 0.000 0.538 221 R N 0.843 121.377 120.500 0.058 0.000 2.090 221 R HA 0.003 4.343 4.340 -0.001 0.000 0.228 221 R C -0.363 175.913 176.300 -0.040 0.000 1.110 221 R CA 0.976 57.065 56.100 -0.018 0.000 0.973 221 R CB 0.070 30.312 30.300 -0.097 0.000 0.869 221 R HN 0.546 nan 8.270 nan 0.000 0.440 222 N N 0.844 119.496 118.700 -0.081 0.000 2.776 222 N HA 0.158 4.897 4.740 -0.001 0.000 0.245 222 N C -2.338 173.201 175.510 0.048 0.000 1.121 222 N CA -1.206 51.794 53.050 -0.083 0.000 0.852 222 N CB 1.833 40.186 38.487 -0.223 0.000 1.142 222 N HN -0.093 nan 8.380 nan 0.000 0.514 223 P HA -0.061 nan 4.420 nan 0.000 0.219 223 P C 0.423 177.739 177.300 0.028 0.000 1.146 223 P CA 1.160 64.281 63.100 0.035 0.000 0.808 223 P CB 0.469 32.137 31.700 -0.053 0.000 0.779 224 D N -1.683 118.736 120.400 0.031 0.000 2.339 224 D HA 0.012 4.652 4.640 -0.001 0.000 0.217 224 D C 0.814 177.157 176.300 0.072 0.000 1.050 224 D CA 0.092 54.114 54.000 0.038 0.000 0.856 224 D CB -0.081 40.724 40.800 0.009 0.000 0.922 224 D HN 0.156 nan 8.370 nan 0.000 0.518 225 R N 1.569 122.110 120.500 0.068 0.000 2.489 225 R HA 0.062 4.402 4.340 -0.001 0.000 0.287 225 R C -0.210 176.256 176.300 0.276 0.000 1.053 225 R CA 0.274 56.389 56.100 0.024 0.000 1.036 225 R CB 0.400 30.498 30.300 -0.337 0.000 0.966 225 R HN 0.005 nan 8.270 nan 0.000 0.432 226 Q N 3.677 123.628 119.800 0.252 0.000 2.307 226 Q HA 0.247 4.586 4.340 -0.001 0.000 0.262 226 Q C -0.953 175.271 176.000 0.373 0.000 0.961 226 Q CA -0.782 55.203 55.803 0.303 0.000 0.882 226 Q CB 2.166 31.002 28.738 0.164 0.000 1.264 226 Q HN 0.424 nan 8.270 nan 0.000 0.446 227 L N 4.672 126.102 121.223 0.344 0.000 2.276 227 L HA 0.426 4.766 4.340 -0.001 0.000 0.286 227 L C -2.340 174.570 176.870 0.067 0.000 1.061 227 L CA -1.504 53.441 54.840 0.175 0.000 0.807 227 L CB 0.613 42.551 42.059 -0.201 0.000 1.177 227 L HN 0.409 nan 8.230 nan 0.000 0.429 228 P HA 0.132 nan 4.420 nan 0.000 0.268 228 P C -0.588 176.700 177.300 -0.020 0.000 1.205 228 P CA -0.156 62.957 63.100 0.021 0.000 0.771 228 P CB 0.564 32.282 31.700 0.029 0.000 0.858 229 S N 1.667 117.346 115.700 -0.034 0.000 2.558 229 S HA 0.070 4.539 4.470 -0.001 0.000 0.293 229 S C 0.294 174.867 174.600 -0.045 0.000 1.292 229 S CA 0.114 58.281 58.200 -0.056 0.000 1.063 229 S CB -0.336 62.832 63.200 -0.055 0.000 0.831 229 S HN 0.540 nan 8.310 nan 0.000 0.499 230 E N 1.114 121.282 120.200 -0.054 0.000 2.383 230 E HA 0.617 4.967 4.350 -0.001 0.000 0.275 230 E C -0.054 176.530 176.600 -0.027 0.000 0.918 230 E CA -1.411 54.966 56.400 -0.038 0.000 0.764 230 E CB 0.849 30.522 29.700 -0.046 0.000 1.252 230 E HN 0.524 nan 8.360 nan 0.000 0.449 231 G N 0.502 109.295 108.800 -0.012 0.000 2.414 231 G HA2 0.375 4.334 3.960 -0.001 0.000 0.236 231 G HA3 0.375 4.334 3.960 -0.001 0.000 0.236 231 G C -0.360 174.545 174.900 0.007 0.000 1.293 231 G CA 0.253 45.358 45.100 0.009 0.000 0.869 231 G HN 0.629 nan 8.290 nan 0.000 0.556 232 A N 1.431 124.278 122.820 0.044 0.000 2.435 232 A HA 1.003 5.323 4.320 -0.001 0.000 0.296 232 A C 0.265 177.824 177.584 -0.042 0.000 1.147 232 A CA 0.007 52.039 52.037 -0.008 0.000 0.775 232 A CB 1.905 20.913 19.000 0.014 0.000 1.340 232 A HN 1.593 nan 8.150 nan 0.000 0.427 233 T N -1.746 112.645 114.554 -0.272 0.000 2.883 233 T HA 0.657 5.007 4.350 -0.001 0.000 0.296 233 T C -0.212 174.115 174.700 -0.622 0.000 1.117 233 T CA -0.901 60.996 62.100 -0.339 0.000 1.006 233 T CB 1.124 69.921 68.868 -0.118 0.000 1.191 233 T HN 1.079 nan 8.240 nan 0.000 0.508 234 R N 0.245 120.471 120.500 -0.458 0.000 2.643 234 R HA 0.528 4.867 4.340 -0.001 0.000 0.270 234 R C 1.173 177.369 176.300 -0.174 0.000 1.061 234 R CA 0.339 56.262 56.100 -0.295 0.000 1.107 234 R CB -0.356 29.898 30.300 -0.077 0.000 0.999 234 R HN 1.547 nan 8.270 nan 0.000 0.460 235 G N 0.656 109.372 108.800 -0.139 0.000 2.225 235 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 235 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 235 G C 0.256 175.091 174.900 -0.107 0.000 0.988 235 G CA 0.018 45.058 45.100 -0.101 0.000 0.625 235 G HN 1.042 nan 8.290 nan 0.000 0.527 236 A N 0.352 123.088 122.820 -0.141 0.000 2.440 236 A HA 0.646 4.966 4.320 -0.001 0.000 0.251 236 A C 0.500 178.020 177.584 -0.107 0.000 1.089 236 A CA 0.092 52.060 52.037 -0.115 0.000 0.779 236 A CB 0.124 19.046 19.000 -0.130 0.000 1.022 236 A HN 0.829 nan 8.150 nan 0.000 0.492 237 I N 3.091 123.602 120.570 -0.097 0.000 2.282 237 I HA 0.126 4.296 4.170 -0.001 0.000 0.290 237 I C 0.348 176.401 176.117 -0.107 0.000 1.090 237 I CA 0.056 61.279 61.300 -0.128 0.000 1.231 237 I CB 0.438 38.336 38.000 -0.170 0.000 1.434 237 I HN 0.693 nan 8.210 nan 0.000 0.487 238 Q N 4.479 124.234 119.800 -0.075 0.000 2.299 238 Q HA 0.443 4.783 4.340 -0.001 0.000 0.246 238 Q C -0.693 175.268 176.000 -0.065 0.000 0.935 238 Q CA -0.485 55.314 55.803 -0.007 0.000 0.887 238 Q CB 2.606 31.404 28.738 0.100 0.000 1.223 238 Q HN 0.458 nan 8.270 nan 0.000 0.439 239 V N 4.196 124.109 119.914 -0.002 0.000 2.289 239 V HA 0.262 4.382 4.120 -0.001 0.000 0.272 239 V C -2.284 173.839 176.094 0.048 0.000 1.026 239 V CA -1.835 60.458 62.300 -0.013 0.000 0.807 239 V CB 0.758 32.522 31.823 -0.099 0.000 1.044 239 V HN 0.656 nan 8.190 nan 0.000 0.443 240 P HA 0.196 nan 4.420 nan 0.000 0.271 240 P C -1.989 175.182 177.300 -0.216 0.000 1.244 240 P CA -1.253 61.441 63.100 -0.677 0.000 0.793 240 P CB 0.147 31.337 31.700 -0.849 0.000 0.984 241 P HA -0.181 nan 4.420 nan 0.000 0.218 241 P C 0.855 177.935 177.300 -0.366 0.000 1.146 241 P CA 1.434 64.281 63.100 -0.421 0.000 0.813 241 P CB -0.495 31.037 31.700 -0.280 0.000 0.778 242 N N -0.770 117.743 118.700 -0.311 0.000 2.512 242 N HA -0.024 4.716 4.740 -0.001 0.000 0.183 242 N C 1.348 176.472 175.510 -0.643 0.000 1.073 242 N CA 1.291 54.084 53.050 -0.428 0.000 0.911 242 N CB -1.346 36.920 38.487 -0.368 0.000 0.964 242 N HN 0.193 nan 8.380 nan 0.000 0.447 243 G N -1.278 107.302 108.800 -0.367 0.000 2.159 243 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.256 243 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.256 243 G C -0.618 174.173 174.900 -0.180 0.000 0.977 243 G CA 0.117 45.096 45.100 -0.202 0.000 0.652 243 G HN 0.283 nan 8.290 nan 0.000 0.531 244 F N 1.848 121.782 119.950 -0.028 0.000 2.371 244 F HA 0.489 5.016 4.527 0.000 0.000 0.363 244 F C -1.631 174.042 175.800 -0.212 0.000 1.122 244 F CA -3.351 54.605 58.000 -0.072 0.000 1.129 244 F CB 1.085 40.075 39.000 -0.017 0.000 1.173 244 F HN -0.146 nan 8.300 nan 0.000 0.489 245 P HA 0.167 nan 4.420 nan 0.000 0.269 245 P C -0.758 176.399 177.300 -0.238 0.000 1.209 245 P CA -0.115 62.770 63.100 -0.358 0.000 0.776 245 P CB 0.975 32.248 31.700 -0.712 0.000 0.876 246 V N 4.189 123.999 119.914 -0.174 0.000 2.531 246 V HA 0.361 4.481 4.120 -0.001 0.000 0.301 246 V C 0.209 176.233 176.094 -0.118 0.000 1.034 246 V CA -0.514 61.722 62.300 -0.107 0.000 0.865 246 V CB 1.567 33.371 31.823 -0.032 0.000 0.995 246 V HN 0.372 nan 8.190 nan 0.000 0.424 247 I N 5.505 126.004 120.570 -0.117 0.000 2.297 247 I HA 0.319 4.489 4.170 -0.001 0.000 0.291 247 I C 0.038 176.109 176.117 -0.076 0.000 1.033 247 I CA -0.386 60.847 61.300 -0.112 0.000 1.253 247 I CB 1.009 38.936 38.000 -0.122 0.000 1.396 247 I HN 0.387 nan 8.210 nan 0.000 0.476 248 L N 5.954 127.126 121.223 -0.085 0.000 2.490 248 L HA 0.196 4.536 4.340 -0.001 0.000 0.274 248 L C 1.114 177.946 176.870 -0.062 0.000 1.201 248 L CA 0.054 54.849 54.840 -0.074 0.000 0.869 248 L CB 0.094 42.050 42.059 -0.172 0.000 1.123 248 L HN 0.699 nan 8.230 nan 0.000 0.484 249 G N 2.558 111.368 108.800 0.015 0.000 2.583 249 G HA2 0.398 4.357 3.960 -0.001 0.000 0.280 249 G HA3 0.398 4.357 3.960 -0.001 0.000 0.280 249 G C -1.838 173.142 174.900 0.132 0.000 1.376 249 G CA -0.711 44.412 45.100 0.039 0.000 1.043 249 G HN 0.484 nan 8.290 nan 0.000 0.538 250 P HA 0.004 nan 4.420 nan 0.000 0.223 250 P C 0.192 177.535 177.300 0.071 0.000 1.151 250 P CA 0.978 64.143 63.100 0.109 0.000 0.787 250 P CB 0.356 32.075 31.700 0.031 0.000 0.788 251 D N -0.860 119.561 120.400 0.034 0.000 2.358 251 D HA 0.006 4.646 4.640 -0.001 0.000 0.224 251 D C 0.928 177.184 176.300 -0.074 0.000 1.123 251 D CA -0.054 53.907 54.000 -0.065 0.000 0.833 251 D CB -0.711 40.045 40.800 -0.073 0.000 0.946 251 D HN 0.441 nan 8.370 nan 0.000 0.505 252 H N 0.631 119.677 119.070 -0.040 0.000 2.972 252 H HA 0.126 4.682 4.556 -0.001 0.000 0.343 252 H C -2.428 172.874 175.328 -0.043 0.000 1.054 252 H CA -1.174 54.854 56.048 -0.033 0.000 1.412 252 H CB -0.168 29.577 29.762 -0.027 0.000 1.385 252 H HN -0.095 nan 8.280 nan 0.000 0.600 253 P HA -0.088 nan 4.420 nan 0.000 0.272 253 P C 1.560 178.778 177.300 -0.137 0.000 1.230 253 P CA -0.010 63.002 63.100 -0.146 0.000 0.788 253 P CB 0.960 32.619 31.700 -0.067 0.000 0.949 254 V N -0.509 119.315 119.914 -0.150 0.000 2.380 254 V HA -0.115 4.005 4.120 -0.001 0.000 0.251 254 V C 1.083 177.187 176.094 0.017 0.000 1.063 254 V CA 2.187 64.442 62.300 -0.075 0.000 1.055 254 V CB -2.199 29.578 31.823 -0.077 0.000 0.657 254 V HN 0.792 nan 8.190 nan 0.000 0.455 255 T N -2.373 112.177 114.554 -0.006 0.000 2.908 255 T HA 0.806 5.156 4.350 -0.001 0.000 0.290 255 T C -0.233 174.450 174.700 -0.028 0.000 1.034 255 T CA 0.020 62.114 62.100 -0.010 0.000 1.010 255 T CB 1.841 70.691 68.868 -0.030 0.000 1.068 255 T HN 0.903 nan 8.240 nan 0.000 0.481 256 G N -1.027 107.741 108.800 -0.054 0.000 2.619 256 G HA2 0.598 4.558 3.960 -0.001 0.000 0.296 256 G HA3 0.598 4.558 3.960 -0.001 0.000 0.296 256 G C 0.269 175.062 174.900 -0.180 0.000 1.334 256 G CA -0.570 44.459 45.100 -0.118 0.000 0.934 256 G HN 1.107 nan 8.290 nan 0.000 0.476 257 G N -1.099 107.496 108.800 -0.342 0.000 3.277 257 G HA2 0.343 4.302 3.960 -0.001 0.000 0.243 257 G HA3 0.343 4.302 3.960 -0.001 0.000 0.243 257 G C -0.367 174.359 174.900 -0.291 0.000 1.107 257 G CA 0.033 44.940 45.100 -0.322 0.000 0.771 257 G HN 0.344 nan 8.290 nan 0.000 0.544 258 Y N 1.379 121.646 120.300 -0.055 0.000 2.361 258 Y HA 0.408 4.957 4.550 -0.001 0.000 0.332 258 Y C -1.909 173.872 175.900 -0.197 0.000 1.101 258 Y CA -3.883 54.178 58.100 -0.065 0.000 1.137 258 Y CB 1.355 39.823 38.460 0.013 0.000 1.207 258 Y HN -0.083 nan 8.280 nan 0.000 0.463 259 P HA 0.028 nan 4.420 nan 0.000 0.268 259 P C -0.621 176.634 177.300 -0.076 0.000 1.204 259 P CA 0.089 62.915 63.100 -0.457 0.000 0.768 259 P CB 1.054 32.164 31.700 -0.984 0.000 0.842 260 V N 6.076 125.931 119.914 -0.098 0.000 2.364 260 V HA 0.114 4.233 4.120 -0.001 0.000 0.272 260 V C 1.910 178.032 176.094 0.047 0.000 1.036 260 V CA -0.056 62.230 62.300 -0.025 0.000 0.880 260 V CB 0.807 32.598 31.823 -0.054 0.000 0.991 260 V HN 0.593 nan 8.190 nan 0.000 0.460 261 I N 3.556 124.157 120.570 0.051 0.000 2.500 261 I HA 0.271 4.440 4.170 -0.001 0.000 0.252 261 I C 0.953 177.145 176.117 0.125 0.000 1.142 261 I CA 1.255 62.613 61.300 0.096 0.000 1.451 261 I CB 0.361 38.226 38.000 -0.225 0.000 1.093 261 I HN 0.738 nan 8.210 nan 0.000 0.430 262 G N -0.646 108.198 108.800 0.075 0.000 2.523 262 G HA2 0.494 4.454 3.960 -0.001 0.000 0.291 262 G HA3 0.494 4.454 3.960 -0.001 0.000 0.291 262 G C -1.939 172.974 174.900 0.022 0.000 1.450 262 G CA -0.396 44.768 45.100 0.106 0.000 0.790 262 G HN -0.159 nan 8.290 nan 0.000 0.496 263 V N 0.468 120.392 119.914 0.016 0.000 2.577 263 V HA 0.464 4.584 4.120 -0.001 0.000 0.303 263 V C 0.437 176.524 176.094 -0.011 0.000 1.042 263 V CA -0.820 61.468 62.300 -0.020 0.000 0.872 263 V CB 1.524 33.331 31.823 -0.027 0.000 0.998 263 V HN 0.737 nan 8.190 nan 0.000 0.423 264 V N 4.058 123.954 119.914 -0.031 0.000 2.694 264 V HA 0.098 4.218 4.120 -0.001 0.000 0.306 264 V C 1.231 177.320 176.094 -0.009 0.000 1.054 264 V CA 0.366 62.652 62.300 -0.023 0.000 1.161 264 V CB 1.100 32.898 31.823 -0.041 0.000 0.916 264 V HN 1.117 nan 8.190 nan 0.000 0.490 265 T N 1.446 116.005 114.554 0.008 0.000 2.855 265 T HA 0.048 4.397 4.350 -0.001 0.000 0.314 265 T C 1.103 175.808 174.700 0.010 0.000 1.077 265 T CA -0.124 61.987 62.100 0.019 0.000 1.095 265 T CB 0.863 69.753 68.868 0.037 0.000 0.987 265 T HN 0.757 nan 8.240 nan 0.000 0.546 266 E N 0.579 120.786 120.200 0.013 0.000 2.097 266 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 266 E C 1.910 178.513 176.600 0.005 0.000 1.000 266 E CA 1.396 57.800 56.400 0.006 0.000 0.804 266 E CB -0.203 29.503 29.700 0.010 0.000 0.740 266 E HN 0.799 nan 8.360 nan 0.000 0.454 267 E N 0.229 120.437 120.200 0.013 0.000 2.160 267 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 267 E C 0.962 177.566 176.600 0.007 0.000 0.991 267 E CA 1.211 57.618 56.400 0.011 0.000 0.810 267 E CB 0.046 29.757 29.700 0.019 0.000 0.742 267 E HN 0.252 nan 8.360 nan 0.000 0.466 268 D N -0.804 119.600 120.400 0.007 0.000 2.407 268 D HA 0.122 4.761 4.640 -0.001 0.000 0.208 268 D C 1.706 178.001 176.300 -0.008 0.000 1.083 268 D CA -0.142 53.859 54.000 0.003 0.000 0.844 268 D CB 0.160 40.966 40.800 0.010 0.000 0.967 268 D HN 0.138 nan 8.370 nan 0.000 0.506 269 I N 1.000 121.563 120.570 -0.012 0.000 2.286 269 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 269 I C 1.428 177.534 176.117 -0.019 0.000 1.115 269 I CA 1.175 62.463 61.300 -0.020 0.000 1.392 269 I CB 0.175 38.161 38.000 -0.023 0.000 1.065 269 I HN -0.098 nan 8.210 nan 0.000 0.418 270 D N 0.601 120.992 120.400 -0.016 0.000 2.269 270 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 270 D C 2.031 178.325 176.300 -0.009 0.000 0.963 270 D CA 0.828 54.819 54.000 -0.015 0.000 0.864 270 D CB -0.075 40.711 40.800 -0.023 0.000 0.936 270 D HN 0.338 nan 8.370 nan 0.000 0.505 271 K N 0.373 120.767 120.400 -0.010 0.000 2.209 271 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 271 K C 2.172 178.762 176.600 -0.015 0.000 1.048 271 K CA 0.344 56.625 56.287 -0.010 0.000 0.940 271 K CB -0.002 32.494 32.500 -0.007 0.000 0.729 271 K HN 0.155 nan 8.250 nan 0.000 0.451 272 L N -0.037 121.174 121.223 -0.019 0.000 2.131 272 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 272 L C 2.317 179.173 176.870 -0.023 0.000 1.092 272 L CA 1.226 56.050 54.840 -0.026 0.000 0.759 272 L CB -0.554 41.486 42.059 -0.031 0.000 0.903 272 L HN 0.321 nan 8.230 nan 0.000 0.435 273 G N -1.539 107.255 108.800 -0.010 0.000 2.744 273 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.211 273 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.211 273 G C 1.318 176.207 174.900 -0.018 0.000 1.143 273 G CA 0.078 45.179 45.100 0.002 0.000 0.788 273 G HN 0.264 nan 8.290 nan 0.000 0.534 274 Q N -0.043 119.740 119.800 -0.029 0.000 2.194 274 Q HA 0.218 4.558 4.340 -0.001 0.000 0.214 274 Q C 0.085 176.044 176.000 -0.068 0.000 0.838 274 Q CA -0.027 55.745 55.803 -0.052 0.000 0.972 274 Q CB 1.381 30.101 28.738 -0.031 0.000 1.131 274 Q HN 0.272 nan 8.270 nan 0.000 0.498 275 V N 2.247 122.125 119.914 -0.060 0.000 2.432 275 V HA 0.257 4.377 4.120 -0.001 0.000 0.271 275 V C 0.523 176.577 176.094 -0.067 0.000 1.046 275 V CA -0.292 61.979 62.300 -0.049 0.000 0.945 275 V CB 0.959 32.763 31.823 -0.031 0.000 0.992 275 V HN 0.087 nan 8.190 nan 0.000 0.471 276 R N 5.042 125.511 120.500 -0.052 0.000 2.459 276 R HA 0.396 4.736 4.340 -0.001 0.000 0.281 276 R C -2.543 173.776 176.300 0.033 0.000 1.050 276 R CA -1.760 54.318 56.100 -0.036 0.000 1.055 276 R CB 0.629 30.933 30.300 0.008 0.000 1.045 276 R HN 0.433 nan 8.270 nan 0.000 0.495 277 P HA -0.028 nan 4.420 nan 0.000 0.265 277 P C 0.533 177.878 177.300 0.075 0.000 1.193 277 P CA 0.810 63.964 63.100 0.089 0.000 0.765 277 P CB 0.634 32.416 31.700 0.138 0.000 0.823 278 G N 0.985 109.812 108.800 0.044 0.000 2.195 278 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.246 278 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.246 278 G C 0.267 175.184 174.900 0.028 0.000 0.984 278 G CA -0.281 44.838 45.100 0.032 0.000 0.633 278 G HN 0.571 nan 8.290 nan 0.000 0.525 279 Q N 0.462 120.280 119.800 0.031 0.000 2.443 279 Q HA 0.497 4.837 4.340 -0.001 0.000 0.232 279 Q C -0.064 175.951 176.000 0.024 0.000 1.026 279 Q CA 0.477 56.294 55.803 0.025 0.000 0.924 279 Q CB 0.560 29.309 28.738 0.019 0.000 1.256 279 Q HN 0.222 nan 8.270 nan 0.000 0.519 280 T N 1.186 115.752 114.554 0.021 0.000 2.767 280 T HA 0.364 4.714 4.350 -0.001 0.000 0.288 280 T C -0.729 173.990 174.700 0.032 0.000 0.963 280 T CA -0.480 61.635 62.100 0.024 0.000 1.019 280 T CB 0.784 69.655 68.868 0.005 0.000 0.923 280 T HN 0.209 nan 8.240 nan 0.000 0.468 281 V N 5.262 125.214 119.914 0.063 0.000 2.417 281 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 281 V C 0.194 176.335 176.094 0.079 0.000 1.024 281 V CA -0.793 61.542 62.300 0.057 0.000 0.861 281 V CB 1.471 33.321 31.823 0.046 0.000 0.985 281 V HN 0.708 nan 8.190 nan 0.000 0.436 282 R N 4.619 125.111 120.500 -0.012 0.000 2.445 282 R HA 0.717 5.057 4.340 -0.001 0.000 0.308 282 R C -1.259 174.833 176.300 -0.346 0.000 0.961 282 R CA -0.625 55.397 56.100 -0.131 0.000 0.862 282 R CB 1.811 32.047 30.300 -0.106 0.000 1.144 282 R HN 0.579 nan 8.270 nan 0.000 0.447 283 L N 3.462 124.421 121.223 -0.439 0.000 2.331 283 L HA 0.542 4.882 4.340 -0.001 0.000 0.275 283 L C -0.233 176.129 176.870 -0.847 0.000 1.022 283 L CA -0.863 53.670 54.840 -0.512 0.000 0.812 283 L CB 1.442 43.306 42.059 -0.325 0.000 1.257 283 L HN 0.467 nan 8.230 nan 0.000 0.435 284 H N 0.469 119.408 119.070 -0.218 0.000 2.865 284 H HA 0.184 4.740 4.556 -0.001 0.000 0.362 284 H C -1.398 173.845 175.328 -0.142 0.000 1.114 284 H CA -0.914 55.000 56.048 -0.223 0.000 1.208 284 H CB 1.194 30.905 29.762 -0.084 0.000 1.727 284 H HN 0.570 nan 8.280 nan 0.000 0.534 285 W N 1.375 122.719 121.300 0.074 0.000 2.264 285 W HA 0.226 4.885 4.660 -0.001 0.000 0.331 285 W C 1.280 177.779 176.519 -0.034 0.000 1.364 285 W CA -0.361 56.965 57.345 -0.032 0.000 1.253 285 W CB 0.632 30.066 29.460 -0.042 0.000 1.215 285 W HN 0.768 nan 8.180 nan 0.000 0.561 286 A N 4.083 126.992 122.820 0.149 0.000 1.930 286 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 286 A C 0.003 177.689 177.584 0.170 0.000 1.175 286 A CA 1.406 53.500 52.037 0.095 0.000 0.627 286 A CB -0.572 18.448 19.000 0.035 0.000 0.815 286 A HN 0.704 nan 8.150 nan 0.000 0.443 287 Y N -4.509 115.875 120.300 0.140 0.000 2.597 287 Y HA 0.695 5.244 4.550 -0.001 0.000 0.340 287 Y C -3.355 172.580 175.900 0.058 0.000 1.097 287 Y CA -4.046 54.103 58.100 0.081 0.000 1.037 287 Y CB -0.199 38.282 38.460 0.034 0.000 1.305 287 Y HN -0.190 nan 8.280 nan 0.000 0.463 288 P HA 0.094 nan 4.420 nan 0.000 0.265 288 P C -0.550 176.756 177.300 0.010 0.000 1.187 288 P CA 0.027 63.199 63.100 0.121 0.000 0.766 288 P CB 0.576 32.345 31.700 0.115 0.000 0.820 289 R N 2.449 122.819 120.500 -0.218 0.000 2.490 289 R HA 0.385 4.725 4.340 -0.001 0.000 0.278 289 R C 0.711 176.933 176.300 -0.130 0.000 1.069 289 R CA -0.440 55.443 56.100 -0.361 0.000 1.080 289 R CB 0.585 30.452 30.300 -0.721 0.000 1.030 289 R HN 0.542 nan 8.270 nan 0.000 0.491 290 R N 0.000 120.443 120.500 -0.096 0.000 2.786 290 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 290 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 290 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535