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 2c8m_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKXX XXXXXXXXXX STRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 E N 1.119 121.254 120.200 -0.108 0.000 2.223 2 E HA 0.677 5.028 4.350 0.001 0.000 0.282 2 E C 0.487 176.999 176.600 -0.145 0.000 1.046 2 E CA -0.062 56.271 56.400 -0.111 0.000 0.857 2 E CB 0.616 30.282 29.700 -0.057 0.000 1.055 2 E HN 1.823 nan 8.360 nan 0.000 0.409 3 G N 1.178 109.841 108.800 -0.228 0.000 2.537 3 G HA2 0.609 4.570 3.960 0.001 0.000 0.323 3 G HA3 0.609 4.570 3.960 0.001 0.000 0.323 3 G C -0.413 174.576 174.900 0.149 0.000 1.207 3 G CA -0.859 44.133 45.100 -0.180 0.000 0.976 3 G HN 0.505 nan 8.290 nan 0.000 0.487 4 R N 0.042 120.724 120.500 0.304 0.000 2.265 4 R HA 0.276 4.617 4.340 0.001 0.000 0.328 4 R C -0.974 175.508 176.300 0.304 0.000 0.969 4 R CA -0.718 55.534 56.100 0.253 0.000 0.832 4 R CB 1.678 32.073 30.300 0.158 0.000 1.139 4 R HN 0.269 nan 8.270 nan 0.000 0.457 5 L N 5.465 126.832 121.223 0.240 0.000 2.328 5 L HA 0.229 4.569 4.340 0.001 0.000 0.280 5 L C -0.680 176.237 176.870 0.078 0.000 1.111 5 L CA 0.049 54.961 54.840 0.120 0.000 0.909 5 L CB 0.285 42.423 42.059 0.132 0.000 1.277 5 L HN 0.559 nan 8.230 nan 0.000 0.433 6 L N 5.565 126.814 121.223 0.045 0.000 2.418 6 L HA 0.221 4.562 4.340 0.001 0.000 0.274 6 L C 0.218 177.095 176.870 0.012 0.000 1.135 6 L CA -0.120 54.727 54.840 0.011 0.000 0.870 6 L CB 0.836 42.880 42.059 -0.025 0.000 1.154 6 L HN 0.576 nan 8.230 nan 0.000 0.462 7 L N 6.304 127.524 121.223 -0.004 0.000 2.282 7 L HA 0.660 5.000 4.340 0.001 0.000 0.287 7 L C -0.657 176.178 176.870 -0.058 0.000 1.075 7 L CA -0.319 54.516 54.840 -0.007 0.000 0.839 7 L CB 0.690 42.747 42.059 -0.004 0.000 1.219 7 L HN 0.646 nan 8.230 nan 0.000 0.434 8 L N 2.906 124.088 121.223 -0.069 0.000 2.847 8 L HA 0.718 5.058 4.340 0.001 0.000 0.261 8 L C -0.862 175.936 176.870 -0.121 0.000 0.926 8 L CA -0.078 54.659 54.840 -0.171 0.000 1.010 8 L CB 2.072 43.927 42.059 -0.341 0.000 1.538 8 L HN 0.946 nan 8.230 nan 0.000 0.465 9 E N 1.992 122.151 120.200 -0.069 0.000 2.597 9 E HA 0.523 4.874 4.350 0.001 0.000 0.310 9 E C -1.619 175.025 176.600 0.072 0.000 0.970 9 E CA -0.310 56.113 56.400 0.040 0.000 0.819 9 E CB 1.599 31.345 29.700 0.077 0.000 1.267 9 E HN 0.499 nan 8.360 nan 0.000 0.411 10 T N 1.164 115.800 114.554 0.136 0.000 3.327 10 T HA 0.397 4.748 4.350 0.001 0.000 0.373 10 T C -2.323 172.473 174.700 0.160 0.000 1.589 10 T CA -1.812 60.361 62.100 0.122 0.000 1.497 10 T CB 0.927 69.856 68.868 0.103 0.000 1.032 10 T HN 0.209 nan 8.240 nan 0.000 0.640 11 P HA 0.079 nan 4.420 nan 0.000 0.222 11 P C 1.714 179.101 177.300 0.146 0.000 1.147 11 P CA 0.698 63.900 63.100 0.169 0.000 0.790 11 P CB -0.121 31.637 31.700 0.096 0.000 0.780 12 G N -1.625 107.235 108.800 0.100 0.000 2.880 12 G HA2 -0.080 3.880 3.960 0.001 0.000 0.209 12 G HA3 -0.080 3.880 3.960 0.001 0.000 0.209 12 G C 0.618 175.562 174.900 0.074 0.000 1.157 12 G CA 0.145 45.292 45.100 0.078 0.000 0.779 12 G HN 0.206 nan 8.290 nan 0.000 0.539 13 N N 0.015 118.762 118.700 0.079 0.000 2.727 13 N HA 0.160 4.900 4.740 0.001 0.000 0.252 13 N C 1.090 176.636 175.510 0.060 0.000 1.283 13 N CA -0.282 52.802 53.050 0.057 0.000 0.782 13 N CB 0.717 39.192 38.487 -0.019 0.000 1.199 13 N HN -0.148 nan 8.380 nan 0.000 0.520 14 T N 0.949 115.525 114.554 0.038 0.000 2.833 14 T HA -0.073 4.278 4.350 0.001 0.000 0.269 14 T C 1.752 176.422 174.700 -0.049 0.000 1.054 14 T CA 1.180 63.206 62.100 -0.123 0.000 1.135 14 T CB 0.215 68.937 68.868 -0.244 0.000 0.869 14 T HN 0.412 nan 8.240 nan 0.000 0.466 15 R N 0.206 120.769 120.500 0.106 0.000 2.092 15 R HA 0.056 4.397 4.340 0.001 0.000 0.231 15 R C 2.403 178.821 176.300 0.197 0.000 1.119 15 R CA 1.274 57.528 56.100 0.256 0.000 0.970 15 R CB -0.327 30.210 30.300 0.395 0.000 0.864 15 R HN 0.262 nan 8.270 nan 0.000 0.440 16 M N 0.260 119.893 119.600 0.054 0.000 2.132 16 M HA -0.097 4.383 4.480 0.001 0.000 0.263 16 M C 2.231 178.348 176.300 -0.306 0.000 1.065 16 M CA 1.637 56.733 55.300 -0.340 0.000 1.122 16 M CB -0.314 31.876 32.600 -0.683 0.000 1.365 16 M HN 0.004 nan 8.290 nan 0.000 0.411 17 S N -0.072 115.589 115.700 -0.064 0.000 2.370 17 S HA -0.139 4.331 4.470 0.001 0.000 0.226 17 S C 1.871 176.447 174.600 -0.039 0.000 1.033 17 S CA 1.639 59.893 58.200 0.091 0.000 1.011 17 S CB -0.528 62.879 63.200 0.345 0.000 0.852 17 S HN 0.600 nan 8.310 nan 0.000 0.457 18 L N 0.948 122.111 121.223 -0.100 0.000 2.093 18 L HA -0.038 4.303 4.340 0.001 0.000 0.208 18 L C 2.947 179.482 176.870 -0.558 0.000 1.085 18 L CA 1.083 55.823 54.840 -0.166 0.000 0.755 18 L CB -0.784 41.280 42.059 0.008 0.000 0.904 18 L HN 0.403 nan 8.230 nan 0.000 0.435 19 A N -0.547 121.749 122.820 -0.873 0.000 1.940 19 A HA -0.244 4.077 4.320 0.001 0.000 0.219 19 A C 2.056 179.375 177.584 -0.443 0.000 1.176 19 A CA 1.476 52.937 52.037 -0.959 0.000 0.631 19 A CB -0.742 17.897 19.000 -0.601 0.000 0.814 19 A HN 0.333 nan 8.150 nan 0.000 0.446 20 Y N 0.194 120.317 120.300 -0.294 0.000 2.181 20 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 20 Y C 2.290 178.073 175.900 -0.194 0.000 1.146 20 Y CA 1.321 59.292 58.100 -0.216 0.000 1.164 20 Y CB -0.601 37.723 38.460 -0.226 0.000 0.982 20 Y HN 0.329 nan 8.280 nan 0.000 0.515 21 D N -0.236 120.130 120.400 -0.057 0.000 2.097 21 D HA -0.193 4.448 4.640 0.001 0.000 0.195 21 D C 2.171 178.463 176.300 -0.015 0.000 0.989 21 D CA 1.516 55.492 54.000 -0.040 0.000 0.827 21 D CB -0.200 40.618 40.800 0.029 0.000 0.966 21 D HN 0.503 nan 8.370 nan 0.000 0.456 22 E N -0.031 120.132 120.200 -0.063 0.000 2.106 22 E HA -0.143 4.208 4.350 0.001 0.000 0.192 22 E C 1.937 178.499 176.600 -0.063 0.000 0.984 22 E CA 1.007 57.329 56.400 -0.130 0.000 0.806 22 E CB -0.030 29.606 29.700 -0.108 0.000 0.750 22 E HN 0.183 nan 8.360 nan 0.000 0.458 23 A N 1.963 124.762 122.820 -0.035 0.000 1.865 23 A HA -0.190 4.131 4.320 0.001 0.000 0.217 23 A C 2.320 179.923 177.584 0.032 0.000 1.191 23 A CA 1.830 53.867 52.037 0.000 0.000 0.623 23 A CB -0.977 18.045 19.000 0.036 0.000 0.826 23 A HN 0.581 nan 8.150 nan 0.000 0.444 24 I N -3.989 116.620 120.570 0.065 0.000 2.546 24 I HA -0.117 4.054 4.170 0.001 0.000 0.255 24 I C 2.377 178.589 176.117 0.159 0.000 1.163 24 I CA 1.750 63.109 61.300 0.098 0.000 1.457 24 I CB -0.477 37.570 38.000 0.077 0.000 1.092 24 I HN 0.319 nan 8.210 nan 0.000 0.434 25 Y N 2.596 122.879 120.300 -0.029 0.000 2.145 25 Y HA -0.095 4.455 4.550 0.001 0.000 0.286 25 Y C 2.553 178.451 175.900 -0.004 0.000 1.145 25 Y CA 1.623 59.687 58.100 -0.060 0.000 1.148 25 Y CB -0.312 38.042 38.460 -0.177 0.000 0.981 25 Y HN 0.049 nan 8.280 nan 0.000 0.507 26 R N -0.872 119.497 120.500 -0.219 0.000 2.210 26 R HA 0.044 4.384 4.340 0.001 0.000 0.203 26 R C 2.123 178.342 176.300 -0.135 0.000 1.010 26 R CA 0.876 56.783 56.100 -0.321 0.000 1.008 26 R CB 0.049 30.217 30.300 -0.221 0.000 0.923 26 R HN 0.249 nan 8.270 nan 0.000 0.469 27 S N 0.581 116.256 115.700 -0.040 0.000 2.446 27 S HA -0.024 4.447 4.470 0.001 0.000 0.225 27 S C 0.512 175.126 174.600 0.023 0.000 1.016 27 S CA -0.023 58.173 58.200 -0.008 0.000 0.943 27 S CB -0.154 63.049 63.200 0.005 0.000 0.786 27 S HN 0.193 nan 8.310 nan 0.000 0.508 28 F N 3.370 123.276 119.950 -0.075 0.000 2.635 28 F HA -0.036 4.492 4.527 0.001 0.000 0.379 28 F C 0.551 176.331 175.800 -0.034 0.000 1.094 28 F CA 0.531 58.507 58.000 -0.040 0.000 1.300 28 F CB 0.363 39.353 39.000 -0.018 0.000 1.035 28 F HN 0.110 nan 8.300 nan 0.000 0.581 29 Q N 5.704 125.271 119.800 -0.387 0.000 2.340 29 Q HA 0.110 4.450 4.340 0.001 0.000 0.268 29 Q C -1.268 174.663 176.000 -0.114 0.000 1.031 29 Q CA -1.176 54.548 55.803 -0.132 0.000 0.804 29 Q CB 2.039 30.696 28.738 -0.135 0.000 1.286 29 Q HN 0.684 nan 8.270 nan 0.000 0.448 30 Y N 1.293 121.637 120.300 0.073 0.000 2.887 30 Y HA -0.044 4.507 4.550 0.001 0.000 0.350 30 Y C 1.219 177.139 175.900 0.032 0.000 1.294 30 Y CA 2.475 60.660 58.100 0.143 0.000 1.622 30 Y CB -0.057 38.463 38.460 0.100 0.000 1.201 30 Y HN 0.976 nan 8.280 nan 0.000 0.546 31 G N 3.325 111.888 108.800 -0.396 0.000 2.238 31 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 31 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 31 G C -0.027 174.733 174.900 -0.233 0.000 0.996 31 G CA -0.117 44.786 45.100 -0.329 0.000 0.632 31 G HN 0.634 nan 8.290 nan 0.000 0.503 32 D N 1.504 121.667 120.400 -0.395 0.000 2.406 32 D HA 0.343 4.983 4.640 0.001 0.000 0.234 32 D C 0.990 177.200 176.300 -0.151 0.000 1.196 32 D CA 0.402 54.105 54.000 -0.496 0.000 0.881 32 D CB 0.421 40.453 40.800 -1.280 0.000 1.205 32 D HN 0.448 nan 8.370 nan 0.000 0.453 33 K N 2.435 122.792 120.400 -0.071 0.000 2.412 33 K HA 0.160 4.480 4.320 0.001 0.000 0.281 33 K C -2.080 174.672 176.600 0.253 0.000 1.027 33 K CA -1.159 55.163 56.287 0.057 0.000 0.989 33 K CB 0.080 32.594 32.500 0.022 0.000 0.935 33 K HN 0.277 nan 8.250 nan 0.000 0.475 34 P HA -0.030 nan 4.420 nan 0.000 0.266 34 P C -0.487 177.035 177.300 0.370 0.000 1.193 34 P CA 0.520 63.796 63.100 0.294 0.000 0.770 34 P CB 0.480 32.285 31.700 0.174 0.000 0.836 35 I N 2.430 123.197 120.570 0.329 0.000 2.433 35 I HA 0.333 4.504 4.170 0.001 0.000 0.292 35 I C -0.131 176.062 176.117 0.127 0.000 1.001 35 I CA -0.962 60.491 61.300 0.256 0.000 1.119 35 I CB 1.842 39.956 38.000 0.190 0.000 1.289 35 I HN 0.141 nan 8.210 nan 0.000 0.438 36 L N 7.342 128.539 121.223 -0.043 0.000 2.342 36 L HA 0.513 4.853 4.340 0.001 0.000 0.276 36 L C -0.650 176.034 176.870 -0.311 0.000 0.997 36 L CA -0.207 54.402 54.840 -0.384 0.000 0.838 36 L CB 1.028 42.480 42.059 -1.012 0.000 1.224 36 L HN 0.577 nan 8.230 nan 0.000 0.416 37 R N 4.574 124.918 120.500 -0.261 0.000 2.343 37 R HA 0.512 4.853 4.340 0.001 0.000 0.320 37 R C -1.636 174.592 176.300 -0.119 0.000 0.956 37 R CA -0.488 55.550 56.100 -0.103 0.000 0.836 37 R CB 0.815 31.099 30.300 -0.028 0.000 1.151 37 R HN 0.518 nan 8.270 nan 0.000 0.450 38 F N 4.890 124.906 119.950 0.111 0.000 2.422 38 F HA 0.463 4.990 4.527 0.001 0.000 0.333 38 F C -0.272 175.654 175.800 0.211 0.000 1.095 38 F CA -0.233 57.827 58.000 0.100 0.000 1.038 38 F CB 1.272 40.241 39.000 -0.052 0.000 1.156 38 F HN 0.465 nan 8.300 nan 0.000 0.483 39 Y N -0.637 119.708 120.300 0.075 0.000 2.656 39 Y HA 0.803 5.354 4.550 0.001 0.000 0.334 39 Y C -1.298 174.486 175.900 -0.193 0.000 1.179 39 Y CA -1.746 56.317 58.100 -0.062 0.000 1.050 39 Y CB 1.450 39.854 38.460 -0.093 0.000 1.308 39 Y HN 0.482 nan 8.280 nan 0.000 0.456 40 R N 0.290 120.699 120.500 -0.151 0.000 2.837 40 R HA 0.581 4.922 4.340 0.001 0.000 0.271 40 R C -1.795 174.323 176.300 -0.303 0.000 0.993 40 R CA -1.305 54.611 56.100 -0.307 0.000 0.931 40 R CB 2.533 32.749 30.300 -0.140 0.000 1.206 40 R HN 0.873 nan 8.270 nan 0.000 0.474 41 H N -0.738 118.360 119.070 0.047 0.000 2.637 41 H HA 0.199 4.756 4.556 0.001 0.000 0.363 41 H C -0.834 174.507 175.328 0.022 0.000 1.131 41 H CA -0.983 55.114 56.048 0.082 0.000 1.183 41 H CB 1.885 31.742 29.762 0.159 0.000 1.637 41 H HN 0.376 nan 8.280 nan 0.000 0.531 42 D N 1.044 121.537 120.400 0.155 0.000 2.384 42 D HA 0.026 4.667 4.640 0.001 0.000 0.244 42 D C -0.041 176.298 176.300 0.066 0.000 1.251 42 D CA -0.418 53.632 54.000 0.083 0.000 0.961 42 D CB 0.766 41.614 40.800 0.080 0.000 1.116 42 D HN 0.488 nan 8.370 nan 0.000 0.484 43 R N 0.537 121.066 120.500 0.048 0.000 2.730 43 R HA 0.041 4.381 4.340 0.001 0.000 0.327 43 R C -0.273 176.062 176.300 0.058 0.000 0.825 43 R CA 0.548 56.677 56.100 0.048 0.000 1.130 43 R CB -0.273 30.141 30.300 0.189 0.000 0.883 43 R HN 0.152 nan 8.270 nan 0.000 0.407 44 S N 1.246 116.928 115.700 -0.029 0.000 2.556 44 S HA 0.418 4.888 4.470 0.001 0.000 0.271 44 S C -0.803 173.798 174.600 0.003 0.000 1.135 44 S CA -0.907 57.292 58.200 -0.002 0.000 0.858 44 S CB 2.481 65.642 63.200 -0.066 0.000 1.114 44 S HN 0.234 nan 8.310 nan 0.000 0.468 45 V N 2.524 122.465 119.914 0.045 0.000 2.417 45 V HA 0.523 4.643 4.120 0.001 0.000 0.291 45 V C -1.028 175.012 176.094 -0.089 0.000 1.024 45 V CA -0.532 61.782 62.300 0.024 0.000 0.861 45 V CB 1.190 33.067 31.823 0.091 0.000 0.985 45 V HN 0.713 nan 8.190 nan 0.000 0.436 46 I N 6.372 126.831 120.570 -0.184 0.000 2.330 46 I HA 0.467 4.637 4.170 0.001 0.000 0.289 46 I C 0.118 176.180 176.117 -0.092 0.000 1.001 46 I CA -0.000 61.195 61.300 -0.174 0.000 1.193 46 I CB 1.298 39.108 38.000 -0.316 0.000 1.345 46 I HN 0.549 nan 8.210 nan 0.000 0.461 47 I N 2.292 122.825 120.570 -0.062 0.000 2.793 47 I HA 0.899 5.070 4.170 0.001 0.000 0.313 47 I C 0.650 176.751 176.117 -0.027 0.000 0.998 47 I CA -0.693 60.577 61.300 -0.050 0.000 1.140 47 I CB 1.346 39.297 38.000 -0.081 0.000 1.327 47 I HN 0.540 nan 8.210 nan 0.000 0.491 48 G N 1.059 109.862 108.800 0.006 0.000 2.528 48 G HA2 0.150 4.110 3.960 0.001 0.000 0.289 48 G HA3 0.150 4.110 3.960 0.001 0.000 0.289 48 G C -0.021 174.876 174.900 -0.004 0.000 1.192 48 G CA -0.465 44.678 45.100 0.071 0.000 0.921 48 G HN 0.858 nan 8.290 nan 0.000 0.512 49 Y N -0.028 120.193 120.300 -0.131 0.000 2.193 49 Y HA -0.180 4.370 4.550 0.000 0.000 0.285 49 Y C 1.877 177.496 175.900 -0.468 0.000 1.166 49 Y CA 1.893 59.753 58.100 -0.399 0.000 1.181 49 Y CB -0.108 38.015 38.460 -0.560 0.000 0.976 49 Y HN 0.346 nan 8.280 nan 0.000 0.520 50 F N 0.117 120.050 119.950 -0.029 0.000 2.765 50 F HA 0.168 4.695 4.527 -0.001 0.000 0.302 50 F C 0.831 176.552 175.800 -0.132 0.000 1.111 50 F CA -0.123 57.830 58.000 -0.079 0.000 1.359 50 F CB -0.183 38.849 39.000 0.052 0.000 1.097 50 F HN -0.073 nan 8.300 nan 0.000 0.577 51 Q N 0.847 120.637 119.800 -0.017 0.000 2.293 51 Q HA 0.324 4.664 4.340 0.001 0.000 0.251 51 Q C -0.345 175.592 176.000 -0.106 0.000 0.930 51 Q CA -0.509 55.270 55.803 -0.040 0.000 0.893 51 Q CB 2.439 31.156 28.738 -0.036 0.000 1.215 51 Q HN -0.085 nan 8.270 nan 0.000 0.425 52 V N 2.667 122.538 119.914 -0.072 0.000 2.408 52 V HA 0.067 4.188 4.120 0.001 0.000 0.267 52 V C 0.981 177.029 176.094 -0.076 0.000 1.047 52 V CA 0.267 62.517 62.300 -0.082 0.000 0.937 52 V CB 0.594 32.383 31.823 -0.057 0.000 0.999 52 V HN 1.016 nan 8.190 nan 0.000 0.472 53 A N 3.926 126.690 122.820 -0.094 0.000 1.908 53 A HA -0.173 4.148 4.320 0.001 0.000 0.218 53 A C 1.952 179.506 177.584 -0.049 0.000 1.181 53 A CA 1.822 53.813 52.037 -0.077 0.000 0.627 53 A CB -0.323 18.625 19.000 -0.087 0.000 0.818 53 A HN 0.858 nan 8.150 nan 0.000 0.445 54 E N -0.914 119.259 120.200 -0.046 0.000 2.338 54 E HA -0.026 4.324 4.350 0.001 0.000 0.197 54 E C 2.100 178.684 176.600 -0.028 0.000 1.007 54 E CA 0.943 57.324 56.400 -0.032 0.000 0.849 54 E CB -0.101 29.581 29.700 -0.031 0.000 0.774 54 E HN 0.819 nan 8.360 nan 0.000 0.506 55 E N 0.998 121.179 120.200 -0.032 0.000 2.318 55 E HA -0.076 4.275 4.350 0.001 0.000 0.193 55 E C 1.642 178.227 176.600 -0.025 0.000 0.998 55 E CA 0.590 56.974 56.400 -0.027 0.000 0.859 55 E CB -0.067 29.616 29.700 -0.027 0.000 0.812 55 E HN 0.051 nan 8.360 nan 0.000 0.492 56 E N -0.782 119.402 120.200 -0.027 0.000 2.244 56 E HA 0.143 4.494 4.350 0.001 0.000 0.196 56 E C 0.901 177.488 176.600 -0.021 0.000 0.939 56 E CA 1.109 57.495 56.400 -0.023 0.000 0.884 56 E CB 1.058 30.743 29.700 -0.025 0.000 0.850 56 E HN 0.523 nan 8.360 nan 0.000 0.481 57 V N -0.602 119.301 119.914 -0.018 0.000 3.001 57 V HA 0.490 4.611 4.120 0.001 0.000 0.314 57 V C -0.457 175.634 176.094 -0.005 0.000 1.099 57 V CA -1.203 61.091 62.300 -0.010 0.000 0.989 57 V CB 2.306 34.134 31.823 0.008 0.000 1.040 57 V HN -0.200 nan 8.190 nan 0.000 0.434 58 D N 2.209 122.609 120.400 -0.001 0.000 2.453 58 D HA 0.302 4.943 4.640 0.001 0.000 0.223 58 D C 0.931 177.275 176.300 0.073 0.000 1.183 58 D CA 0.015 54.028 54.000 0.022 0.000 0.933 58 D CB 0.693 41.492 40.800 -0.003 0.000 1.038 58 D HN 0.648 nan 8.370 nan 0.000 0.513 59 L N 2.199 123.449 121.223 0.045 0.000 2.376 59 L HA -0.081 4.260 4.340 0.001 0.000 0.219 59 L C 1.302 178.203 176.870 0.051 0.000 1.133 59 L CA 0.538 55.404 54.840 0.043 0.000 0.816 59 L CB 0.058 42.127 42.059 0.016 0.000 0.933 59 L HN 0.240 nan 8.230 nan 0.000 0.449 60 D N -0.811 119.625 120.400 0.060 0.000 2.120 60 D HA -0.197 4.443 4.640 0.001 0.000 0.202 60 D C 1.859 178.203 176.300 0.072 0.000 0.972 60 D CA 1.014 55.046 54.000 0.053 0.000 0.837 60 D CB -0.195 40.633 40.800 0.047 0.000 0.989 60 D HN 0.264 nan 8.370 nan 0.000 0.469 61 Y N 0.705 120.998 120.300 -0.012 0.000 2.403 61 Y HA -0.124 4.426 4.550 0.001 0.000 0.291 61 Y C 2.148 178.044 175.900 -0.007 0.000 1.143 61 Y CA 1.165 59.256 58.100 -0.014 0.000 1.257 61 Y CB -0.005 38.438 38.460 -0.028 0.000 0.984 61 Y HN -0.119 nan 8.280 nan 0.000 0.550 62 M N 0.153 119.843 119.600 0.150 0.000 2.115 62 M HA -0.135 4.345 4.480 0.001 0.000 0.261 62 M C 2.664 178.970 176.300 0.009 0.000 1.079 62 M CA 1.993 57.355 55.300 0.103 0.000 1.143 62 M CB -0.497 32.171 32.600 0.113 0.000 1.332 62 M HN 0.176 nan 8.290 nan 0.000 0.421 63 K N 1.174 121.579 120.400 0.008 0.000 2.107 63 K HA -0.252 4.069 4.320 0.001 0.000 0.211 63 K C 2.066 178.633 176.600 -0.055 0.000 1.049 63 K CA 2.812 59.091 56.287 -0.013 0.000 0.927 63 K CB -2.025 30.472 32.500 -0.005 0.000 0.714 63 K HN 0.541 nan 8.250 nan 0.000 0.452 64 K N 1.230 121.569 120.400 -0.101 0.000 2.063 64 K HA -0.116 4.204 4.320 0.001 0.000 0.208 64 K C 1.827 178.306 176.600 -0.202 0.000 1.048 64 K CA 1.760 57.949 56.287 -0.163 0.000 0.928 64 K CB -0.561 31.797 32.500 -0.237 0.000 0.713 64 K HN 0.719 nan 8.250 nan 0.000 0.442 65 N N -0.999 117.547 118.700 -0.257 0.000 2.204 65 N HA 0.177 4.917 4.740 0.001 0.000 0.219 65 N C 0.448 175.916 175.510 -0.070 0.000 1.151 65 N CA 0.540 53.453 53.050 -0.229 0.000 0.867 65 N CB 1.105 39.340 38.487 -0.420 0.000 1.043 65 N HN 0.565 nan 8.380 nan 0.000 0.516 66 G N 1.934 110.711 108.800 -0.038 0.000 2.273 66 G HA2 -0.266 3.695 3.960 0.001 0.000 0.280 66 G HA3 -0.266 3.695 3.960 0.001 0.000 0.280 66 G C -0.057 174.876 174.900 0.055 0.000 1.047 66 G CA 0.000 45.107 45.100 0.012 0.000 0.869 66 G HN 0.340 nan 8.290 nan 0.000 0.502 67 I N 0.060 120.673 120.570 0.072 0.000 2.331 67 I HA 0.409 4.580 4.170 0.001 0.000 0.292 67 I C 0.813 176.989 176.117 0.098 0.000 0.998 67 I CA -0.671 60.710 61.300 0.134 0.000 1.267 67 I CB 1.624 39.755 38.000 0.217 0.000 1.386 67 I HN 0.234 nan 8.210 nan 0.000 0.476 68 M N 6.698 126.351 119.600 0.087 0.000 2.180 68 M HA 0.335 4.816 4.480 0.001 0.000 0.358 68 M C -1.003 175.324 176.300 0.044 0.000 1.233 68 M CA -0.766 54.569 55.300 0.058 0.000 1.114 68 M CB 1.282 33.911 32.600 0.049 0.000 1.594 68 M HN 0.473 nan 8.290 nan 0.000 0.467 69 L N 5.556 126.799 121.223 0.033 0.000 2.305 69 L HA 0.732 5.073 4.340 0.001 0.000 0.281 69 L C -1.004 175.873 176.870 0.011 0.000 1.085 69 L CA 0.283 55.130 54.840 0.011 0.000 0.813 69 L CB 1.067 43.126 42.059 -0.000 0.000 1.157 69 L HN 0.794 nan 8.230 nan 0.000 0.436 70 A N 5.678 128.495 122.820 -0.005 0.000 2.488 70 A HA 0.630 4.951 4.320 0.001 0.000 0.298 70 A C -0.982 176.624 177.584 0.036 0.000 1.044 70 A CA -0.780 51.285 52.037 0.046 0.000 0.693 70 A CB 1.125 20.152 19.000 0.044 0.000 1.272 70 A HN 0.713 nan 8.150 nan 0.000 0.402 71 R N 1.879 122.426 120.500 0.077 0.000 2.255 71 R HA 0.454 4.795 4.340 0.001 0.000 0.326 71 R C 0.265 176.799 176.300 0.391 0.000 0.986 71 R CA -0.508 55.577 56.100 -0.024 0.000 0.847 71 R CB 0.691 30.617 30.300 -0.623 0.000 1.111 71 R HN 0.927 nan 8.270 nan 0.000 0.452 72 R N 2.898 123.592 120.500 0.324 0.000 2.543 72 R HA 0.064 4.405 4.340 0.001 0.000 0.268 72 R C 0.489 177.183 176.300 0.657 0.000 1.067 72 R CA -0.599 55.809 56.100 0.513 0.000 1.142 72 R CB 0.238 30.724 30.300 0.309 0.000 1.110 72 R HN 0.637 nan 8.270 nan 0.000 0.549 73 Y N 1.444 122.096 120.300 0.587 0.000 2.128 73 Y HA -0.167 4.384 4.550 0.002 0.000 0.284 73 Y C 0.715 176.817 175.900 0.336 0.000 1.154 73 Y CA 2.005 60.406 58.100 0.500 0.000 1.149 73 Y CB -0.147 38.521 38.460 0.346 0.000 0.976 73 Y HN 0.787 nan 8.280 nan 0.000 0.505 74 T N -0.829 113.908 114.554 0.305 0.000 2.828 74 T HA 0.503 4.854 4.350 0.001 0.000 0.290 74 T C 0.893 175.696 174.700 0.171 0.000 1.019 74 T CA -0.439 61.740 62.100 0.131 0.000 1.031 74 T CB 1.015 70.017 68.868 0.223 0.000 1.001 74 T HN 0.416 nan 8.240 nan 0.000 0.531 75 G N -0.887 108.036 108.800 0.204 0.000 2.489 75 G HA2 0.581 4.542 3.960 0.001 0.000 0.271 75 G HA3 0.581 4.542 3.960 0.001 0.000 0.271 75 G C 0.538 175.589 174.900 0.251 0.000 1.427 75 G CA -0.304 45.014 45.100 0.364 0.000 1.057 75 G HN 1.735 nan 8.290 nan 0.000 0.532 76 G N -2.579 106.347 108.800 0.209 0.000 2.610 76 G HA2 0.452 4.413 3.960 0.001 0.000 0.304 76 G HA3 0.452 4.413 3.960 0.001 0.000 0.304 76 G C 0.275 175.235 174.900 0.100 0.000 1.309 76 G CA 0.009 45.185 45.100 0.126 0.000 0.906 76 G HN 1.697 nan 8.290 nan 0.000 0.521 77 G N -0.914 107.924 108.800 0.063 0.000 2.583 77 G HA2 0.904 4.865 3.960 0.001 0.000 0.280 77 G HA3 0.904 4.865 3.960 0.001 0.000 0.280 77 G C 0.273 175.191 174.900 0.030 0.000 1.376 77 G CA 0.516 45.641 45.100 0.041 0.000 1.043 77 G HN 2.106 nan 8.290 nan 0.000 0.538 78 A N -1.161 121.669 122.820 0.017 0.000 2.312 78 A HA 0.748 5.069 4.320 0.001 0.000 0.328 78 A C -0.202 177.395 177.584 0.022 0.000 1.158 78 A CA -0.278 51.763 52.037 0.007 0.000 0.821 78 A CB 1.190 20.191 19.000 0.000 0.000 1.170 78 A HN 1.896 nan 8.150 nan 0.000 0.490 79 V N -0.742 119.179 119.914 0.012 0.000 3.049 79 V HA 0.692 4.812 4.120 0.001 0.000 0.309 79 V C -1.101 175.047 176.094 0.090 0.000 1.148 79 V CA -0.911 61.428 62.300 0.065 0.000 0.990 79 V CB 1.313 33.186 31.823 0.084 0.000 1.039 79 V HN 0.947 nan 8.190 nan 0.000 0.430 80 Y N 2.358 122.695 120.300 0.062 0.000 2.330 80 Y HA 0.652 5.202 4.550 0.001 0.000 0.336 80 Y C -0.010 176.048 175.900 0.263 0.000 1.036 80 Y CA -0.330 57.822 58.100 0.088 0.000 1.125 80 Y CB 1.114 39.617 38.460 0.070 0.000 1.194 80 Y HN 0.871 nan 8.280 nan 0.000 0.469 81 H N 4.847 123.535 119.070 -0.637 0.000 2.524 81 H HA 0.381 4.938 4.556 0.001 0.000 0.353 81 H C -1.034 173.825 175.328 -0.780 0.000 1.136 81 H CA -0.993 54.749 56.048 -0.509 0.000 1.193 81 H CB 1.745 31.424 29.762 -0.139 0.000 1.558 81 H HN 0.760 nan 8.280 nan 0.000 0.515 82 D N 1.300 121.478 120.400 -0.371 0.000 2.798 82 D HA 0.068 4.708 4.640 0.001 0.000 0.308 82 D C 0.543 176.754 176.300 -0.149 0.000 1.187 82 D CA -0.858 53.014 54.000 -0.213 0.000 1.033 82 D CB 0.574 41.306 40.800 -0.114 0.000 1.445 82 D HN 0.354 nan 8.370 nan 0.000 0.550 83 L N -0.267 120.903 121.223 -0.088 0.000 2.633 83 L HA 0.159 4.499 4.340 0.001 0.000 0.235 83 L C 1.705 178.457 176.870 -0.197 0.000 1.163 83 L CA 1.184 55.976 54.840 -0.079 0.000 0.859 83 L CB -0.382 41.683 42.059 0.010 0.000 0.973 83 L HN 0.686 nan 8.230 nan 0.000 0.451 84 G N -1.816 106.743 108.800 -0.402 0.000 3.088 84 G HA2 -0.071 3.890 3.960 0.001 0.000 0.217 84 G HA3 -0.071 3.890 3.960 0.001 0.000 0.217 84 G C 0.118 174.755 174.900 -0.438 0.000 1.159 84 G CA -0.184 44.383 45.100 -0.889 0.000 0.760 84 G HN 0.126 nan 8.290 nan 0.000 0.550 85 D N 0.748 120.968 120.400 -0.301 0.000 2.256 85 D HA 0.300 4.940 4.640 0.001 0.000 0.240 85 D C -0.901 175.229 176.300 -0.282 0.000 1.062 85 D CA -0.564 53.273 54.000 -0.272 0.000 0.832 85 D CB 1.954 42.548 40.800 -0.343 0.000 1.135 85 D HN -0.079 nan 8.370 nan 0.000 0.484 86 L N 5.108 126.220 121.223 -0.185 0.000 2.257 86 L HA 0.344 4.684 4.340 0.001 0.000 0.290 86 L C -0.505 176.298 176.870 -0.112 0.000 1.044 86 L CA -0.512 54.259 54.840 -0.115 0.000 0.810 86 L CB 0.553 42.612 42.059 0.000 0.000 1.193 86 L HN 0.262 nan 8.230 nan 0.000 0.425 87 N N 5.635 124.120 118.700 -0.360 0.000 2.492 87 N HA 0.627 5.367 4.740 0.001 0.000 0.289 87 N C -1.121 174.155 175.510 -0.390 0.000 1.133 87 N CA -0.113 52.574 53.050 -0.606 0.000 0.961 87 N CB 1.652 39.413 38.487 -1.211 0.000 1.186 87 N HN 0.510 nan 8.380 nan 0.000 0.493 88 F N -1.949 117.626 119.950 -0.625 0.000 2.665 88 F HA 0.536 5.064 4.527 0.002 0.000 0.308 88 F C -0.634 174.993 175.800 -0.287 0.000 1.112 88 F CA -1.198 56.482 58.000 -0.532 0.000 0.972 88 F CB 1.163 39.642 39.000 -0.868 0.000 1.295 88 F HN 0.310 nan 8.300 nan 0.000 0.440 89 S N 0.997 116.688 115.700 -0.016 0.000 2.536 89 S HA 0.894 5.364 4.470 0.001 0.000 0.298 89 S C -1.304 173.281 174.600 -0.024 0.000 1.083 89 S CA -0.831 57.365 58.200 -0.006 0.000 0.995 89 S CB 1.946 65.216 63.200 0.117 0.000 1.058 89 S HN 0.715 nan 8.310 nan 0.000 0.488 90 V N 2.055 122.016 119.914 0.078 0.000 2.487 90 V HA 0.584 4.705 4.120 0.001 0.000 0.298 90 V C -0.744 175.374 176.094 0.041 0.000 1.028 90 V CA -0.681 61.669 62.300 0.084 0.000 0.860 90 V CB 1.549 33.489 31.823 0.195 0.000 0.991 90 V HN 0.835 nan 8.190 nan 0.000 0.427 91 V N 5.940 125.850 119.914 -0.007 0.000 2.444 91 V HA 0.641 4.761 4.120 0.001 0.000 0.294 91 V C -0.045 175.866 176.094 -0.305 0.000 1.022 91 V CA -0.612 61.599 62.300 -0.148 0.000 0.850 91 V CB 1.768 33.519 31.823 -0.121 0.000 0.992 91 V HN 0.877 nan 8.190 nan 0.000 0.426 92 R N 2.102 122.363 120.500 -0.397 0.000 2.837 92 R HA 0.598 4.938 4.340 0.001 0.000 0.271 92 R C -0.492 175.564 176.300 -0.408 0.000 0.993 92 R CA -0.834 55.068 56.100 -0.330 0.000 0.931 92 R CB 2.255 32.512 30.300 -0.071 0.000 1.206 92 R HN 0.641 nan 8.270 nan 0.000 0.474 93 S N 0.616 116.258 115.700 -0.096 0.000 2.566 93 S HA 0.094 4.565 4.470 0.001 0.000 0.280 93 S C -0.036 174.636 174.600 0.121 0.000 1.343 93 S CA 0.133 58.396 58.200 0.104 0.000 1.036 93 S CB 0.857 64.007 63.200 -0.084 0.000 0.866 93 S HN 0.471 nan 8.310 nan 0.000 0.526 94 S N -0.083 115.787 115.700 0.284 0.000 2.541 94 S HA 0.391 4.861 4.470 0.001 0.000 0.280 94 S C -0.466 174.292 174.600 0.263 0.000 1.112 94 S CA -0.735 57.594 58.200 0.214 0.000 0.925 94 S CB 1.233 64.516 63.200 0.137 0.000 1.067 94 S HN 0.678 nan 8.310 nan 0.000 0.479 95 D N 1.671 122.176 120.400 0.174 0.000 2.449 95 D HA 0.197 4.837 4.640 0.001 0.000 0.210 95 D C -0.367 175.969 176.300 0.060 0.000 1.094 95 D CA 0.499 54.569 54.000 0.116 0.000 0.846 95 D CB 0.623 41.497 40.800 0.124 0.000 1.003 95 D HN 0.785 nan 8.370 nan 0.000 0.504 96 D N -1.586 118.852 120.400 0.065 0.000 2.752 96 D HA 0.216 4.857 4.640 0.001 0.000 0.313 96 D C 0.081 176.415 176.300 0.056 0.000 1.225 96 D CA -0.549 53.481 54.000 0.049 0.000 0.976 96 D CB 0.723 41.551 40.800 0.045 0.000 1.443 96 D HN -0.363 nan 8.370 nan 0.000 0.515 97 M N 0.346 119.977 119.600 0.052 0.000 2.771 97 M HA 0.203 4.683 4.480 0.001 0.000 0.341 97 M C -0.371 175.968 176.300 0.065 0.000 1.226 97 M CA -0.335 55.002 55.300 0.062 0.000 0.955 97 M CB -0.640 31.995 32.600 0.057 0.000 1.318 97 M HN 0.406 nan 8.290 nan 0.000 0.514 98 D N 1.694 122.130 120.400 0.061 0.000 2.551 98 D HA 0.117 4.758 4.640 0.001 0.000 0.223 98 D C 1.113 177.464 176.300 0.085 0.000 1.144 98 D CA 0.050 54.088 54.000 0.064 0.000 1.025 98 D CB 0.076 40.906 40.800 0.050 0.000 1.085 98 D HN 0.360 nan 8.370 nan 0.000 0.506 99 I N 1.544 122.184 120.570 0.116 0.000 2.361 99 I HA -0.261 3.910 4.170 0.001 0.000 0.251 99 I C 1.626 177.913 176.117 0.283 0.000 1.133 99 I CA 0.940 62.351 61.300 0.186 0.000 1.413 99 I CB 0.291 38.428 38.000 0.228 0.000 1.073 99 I HN 0.226 nan 8.210 nan 0.000 0.424 100 T N -0.580 114.093 114.554 0.198 0.000 2.746 100 T HA -0.194 4.157 4.350 0.001 0.000 0.267 100 T C 2.020 176.820 174.700 0.167 0.000 1.039 100 T CA 1.801 64.011 62.100 0.185 0.000 1.142 100 T CB -0.203 68.718 68.868 0.088 0.000 0.866 100 T HN 0.364 nan 8.240 nan 0.000 0.444 101 S N 0.547 116.308 115.700 0.101 0.000 2.387 101 S HA -0.001 4.469 4.470 0.001 0.000 0.226 101 S C 2.102 176.711 174.600 0.015 0.000 1.026 101 S CA 1.079 59.310 58.200 0.051 0.000 0.972 101 S CB -0.402 62.817 63.200 0.031 0.000 0.814 101 S HN 0.503 nan 8.310 nan 0.000 0.477 102 M N -0.219 119.384 119.600 0.006 0.000 2.080 102 M HA -0.128 4.353 4.480 0.001 0.000 0.260 102 M C 1.520 177.679 176.300 -0.235 0.000 1.068 102 M CA 1.883 57.108 55.300 -0.124 0.000 1.109 102 M CB -0.331 32.177 32.600 -0.154 0.000 1.342 102 M HN 0.427 nan 8.290 nan 0.000 0.405 103 F N 0.071 119.978 119.950 -0.071 0.000 2.146 103 F HA -0.137 4.390 4.527 0.001 0.000 0.298 103 F C 2.737 178.460 175.800 -0.128 0.000 1.096 103 F CA 1.972 59.927 58.000 -0.074 0.000 1.275 103 F CB -0.626 38.415 39.000 0.068 0.000 1.008 103 F HN 0.200 nan 8.300 nan 0.000 0.480 104 R N -0.128 120.430 120.500 0.096 0.000 2.081 104 R HA -0.146 4.195 4.340 0.001 0.000 0.235 104 R C 2.027 178.275 176.300 -0.086 0.000 1.131 104 R CA 2.056 58.165 56.100 0.015 0.000 0.960 104 R CB -0.657 29.654 30.300 0.019 0.000 0.856 104 R HN 0.161 nan 8.270 nan 0.000 0.436 105 T N 1.400 115.875 114.554 -0.132 0.000 2.674 105 T HA -0.137 4.213 4.350 0.001 0.000 0.265 105 T C 1.857 176.358 174.700 -0.331 0.000 1.039 105 T CA 1.631 63.613 62.100 -0.196 0.000 1.150 105 T CB -0.085 68.681 68.868 -0.169 0.000 0.864 105 T HN 0.166 nan 8.240 nan 0.000 0.427 106 M N 1.651 120.955 119.600 -0.493 0.000 2.108 106 M HA -0.058 4.423 4.480 0.001 0.000 0.261 106 M C 2.088 178.039 176.300 -0.581 0.000 1.066 106 M CA 1.274 56.096 55.300 -0.797 0.000 1.107 106 M CB -1.492 30.034 32.600 -1.790 0.000 1.356 106 M HN 0.179 nan 8.290 nan 0.000 0.406 107 N N 0.556 119.067 118.700 -0.315 0.000 2.149 107 N HA -0.186 4.555 4.740 0.001 0.000 0.188 107 N C 1.666 177.098 175.510 -0.129 0.000 1.019 107 N CA 1.239 54.239 53.050 -0.083 0.000 0.857 107 N CB -0.331 38.176 38.487 0.034 0.000 0.997 107 N HN 0.523 nan 8.380 nan 0.000 0.426 108 E N 0.602 120.692 120.200 -0.183 0.000 2.051 108 E HA -0.145 4.205 4.350 0.001 0.000 0.192 108 E C 1.804 178.243 176.600 -0.267 0.000 0.991 108 E CA 1.167 57.458 56.400 -0.181 0.000 0.799 108 E CB -0.053 29.547 29.700 -0.167 0.000 0.748 108 E HN 0.310 nan 8.360 nan 0.000 0.449 109 A N 0.578 123.120 122.820 -0.464 0.000 1.908 109 A HA -0.174 4.146 4.320 0.001 0.000 0.218 109 A C 2.418 179.667 177.584 -0.558 0.000 1.181 109 A CA 1.706 53.298 52.037 -0.742 0.000 0.627 109 A CB -0.755 17.277 19.000 -1.614 0.000 0.818 109 A HN 0.246 nan 8.150 nan 0.000 0.445 110 V N -0.445 119.265 119.914 -0.341 0.000 2.307 110 V HA -0.224 3.897 4.120 0.001 0.000 0.245 110 V C 2.586 178.679 176.094 -0.001 0.000 1.045 110 V CA 1.886 64.202 62.300 0.026 0.000 1.024 110 V CB -0.825 31.151 31.823 0.254 0.000 0.651 110 V HN 0.379 nan 8.190 nan 0.000 0.449 111 V N 0.939 120.828 119.914 -0.042 0.000 2.282 111 V HA -0.304 3.816 4.120 0.001 0.000 0.249 111 V C 2.353 178.417 176.094 -0.050 0.000 1.057 111 V CA 2.408 64.685 62.300 -0.038 0.000 1.032 111 V CB -0.939 30.856 31.823 -0.047 0.000 0.645 111 V HN 0.583 nan 8.190 nan 0.000 0.447 112 N N 0.135 118.785 118.700 -0.083 0.000 2.120 112 N HA -0.123 4.617 4.740 0.001 0.000 0.188 112 N C 2.099 177.583 175.510 -0.044 0.000 1.024 112 N CA 1.711 54.719 53.050 -0.071 0.000 0.852 112 N CB -0.516 37.911 38.487 -0.100 0.000 1.003 112 N HN 0.431 nan 8.380 nan 0.000 0.424 113 S N 1.311 116.988 115.700 -0.038 0.000 2.353 113 S HA -0.036 4.435 4.470 0.001 0.000 0.222 113 S C 2.118 176.723 174.600 0.007 0.000 1.035 113 S CA 0.802 59.009 58.200 0.011 0.000 1.025 113 S CB -0.359 62.886 63.200 0.076 0.000 0.902 113 S HN 0.258 nan 8.310 nan 0.000 0.440 114 L N 0.961 122.187 121.223 0.005 0.000 2.141 114 L HA -0.052 4.289 4.340 0.001 0.000 0.209 114 L C 2.740 179.600 176.870 -0.018 0.000 1.094 114 L CA 0.973 55.809 54.840 -0.007 0.000 0.763 114 L CB -0.411 41.638 42.059 -0.017 0.000 0.908 114 L HN 0.253 nan 8.230 nan 0.000 0.437 115 R N 0.855 121.342 120.500 -0.020 0.000 2.120 115 R HA -0.168 4.173 4.340 0.001 0.000 0.234 115 R C 2.207 178.500 176.300 -0.010 0.000 1.123 115 R CA 1.328 57.417 56.100 -0.019 0.000 0.975 115 R CB -0.250 30.037 30.300 -0.022 0.000 0.866 115 R HN 0.360 nan 8.270 nan 0.000 0.446 116 I N 0.832 121.397 120.570 -0.008 0.000 2.335 116 I HA -0.290 3.881 4.170 0.001 0.000 0.251 116 I C 1.664 177.780 176.117 -0.002 0.000 1.129 116 I CA 1.210 62.508 61.300 -0.004 0.000 1.402 116 I CB -0.072 37.927 38.000 -0.001 0.000 1.069 116 I HN 0.221 nan 8.210 nan 0.000 0.424 117 L N 0.103 121.325 121.223 -0.002 0.000 2.592 117 L HA 0.247 4.587 4.340 0.001 0.000 0.227 117 L C 1.431 178.306 176.870 0.010 0.000 1.127 117 L CA 0.415 55.257 54.840 0.003 0.000 0.884 117 L CB -0.049 42.013 42.059 0.004 0.000 1.065 117 L HN 0.442 nan 8.230 nan 0.000 0.457 118 G N 0.998 109.801 108.800 0.004 0.000 2.136 118 G HA2 -0.264 3.697 3.960 0.001 0.000 0.242 118 G HA3 -0.264 3.697 3.960 0.001 0.000 0.242 118 G C -0.354 174.552 174.900 0.009 0.000 0.989 118 G CA -0.016 45.091 45.100 0.011 0.000 0.682 118 G HN 0.141 nan 8.290 nan 0.000 0.522 119 L N 1.424 122.637 121.223 -0.017 0.000 2.305 119 L HA 0.655 4.995 4.340 0.001 0.000 0.284 119 L C -0.401 176.414 176.870 -0.092 0.000 1.013 119 L CA -1.510 53.290 54.840 -0.067 0.000 0.819 119 L CB 1.524 43.518 42.059 -0.108 0.000 1.227 119 L HN 0.174 nan 8.230 nan 0.000 0.417 120 D N 4.724 125.065 120.400 -0.097 0.000 2.316 120 D HA 0.604 5.245 4.640 0.001 0.000 0.245 120 D C -0.969 175.257 176.300 -0.123 0.000 1.171 120 D CA 0.245 54.199 54.000 -0.077 0.000 0.856 120 D CB 1.517 42.295 40.800 -0.037 0.000 1.090 120 D HN 0.775 nan 8.370 nan 0.000 0.476 121 A N 3.972 126.737 122.820 -0.091 0.000 2.588 121 A HA 0.819 5.140 4.320 0.001 0.000 0.290 121 A C -0.927 176.635 177.584 -0.037 0.000 1.136 121 A CA -0.807 51.179 52.037 -0.086 0.000 0.681 121 A CB 1.883 20.816 19.000 -0.111 0.000 1.282 121 A HN 0.579 nan 8.150 nan 0.000 0.421 122 R N 0.197 120.687 120.500 -0.017 0.000 2.736 122 R HA 0.379 4.720 4.340 0.001 0.000 0.250 122 R C -3.200 173.112 176.300 0.020 0.000 1.098 122 R CA -1.283 54.817 56.100 -0.000 0.000 0.978 122 R CB 2.167 32.464 30.300 -0.004 0.000 1.263 122 R HN 0.573 nan 8.270 nan 0.000 0.460 123 P HA -0.019 nan 4.420 nan 0.000 0.263 123 P C 0.069 177.387 177.300 0.031 0.000 1.175 123 P CA 0.363 63.491 63.100 0.046 0.000 0.761 123 P CB 0.507 32.233 31.700 0.044 0.000 0.794 124 G N 2.397 111.217 108.800 0.033 0.000 2.699 124 G HA2 0.008 3.968 3.960 0.001 0.000 0.246 124 G HA3 0.008 3.968 3.960 0.001 0.000 0.246 124 G C 0.475 175.381 174.900 0.009 0.000 1.219 124 G CA -0.297 44.814 45.100 0.020 0.000 0.866 124 G HN 0.561 nan 8.290 nan 0.000 0.572 125 E N -0.816 119.387 120.200 0.005 0.000 2.490 125 E HA 0.135 4.485 4.350 0.001 0.000 0.209 125 E C 0.427 177.023 176.600 -0.007 0.000 0.971 125 E CA -0.200 56.200 56.400 -0.000 0.000 0.988 125 E CB 0.380 30.081 29.700 0.002 0.000 1.029 125 E HN 0.298 nan 8.360 nan 0.000 0.496 126 L N 1.630 122.848 121.223 -0.008 0.000 2.375 126 L HA 0.238 4.578 4.340 0.001 0.000 0.271 126 L C 1.094 177.949 176.870 -0.024 0.000 1.107 126 L CA -0.389 54.443 54.840 -0.013 0.000 0.806 126 L CB 0.538 42.591 42.059 -0.010 0.000 1.146 126 L HN -0.008 nan 8.230 nan 0.000 0.447 127 N N 0.202 118.887 118.700 -0.026 0.000 2.353 127 N HA -0.016 4.725 4.740 0.001 0.000 0.185 127 N C -0.151 175.335 175.510 -0.041 0.000 1.098 127 N CA 0.193 53.221 53.050 -0.036 0.000 0.872 127 N CB 0.206 38.676 38.487 -0.029 0.000 0.970 127 N HN 0.605 nan 8.380 nan 0.000 0.467 128 D N 0.581 120.961 120.400 -0.033 0.000 2.389 128 D HA 0.017 4.658 4.640 0.001 0.000 0.247 128 D C 1.401 177.676 176.300 -0.041 0.000 1.128 128 D CA -0.114 53.865 54.000 -0.034 0.000 0.884 128 D CB 1.589 42.374 40.800 -0.025 0.000 1.194 128 D HN -0.060 nan 8.370 nan 0.000 0.441 129 V N 1.045 120.932 119.914 -0.046 0.000 3.608 129 V HA 0.127 4.248 4.120 0.001 0.000 0.269 129 V C 1.175 177.247 176.094 -0.036 0.000 1.245 129 V CA 0.914 63.183 62.300 -0.052 0.000 1.138 129 V CB 0.247 32.032 31.823 -0.063 0.000 0.841 129 V HN 0.436 nan 8.190 nan 0.000 0.451 130 S N 0.638 116.320 115.700 -0.030 0.000 2.666 130 S HA 0.405 4.875 4.470 0.001 0.000 0.239 130 S C 0.642 175.233 174.600 -0.015 0.000 1.031 130 S CA -0.409 57.777 58.200 -0.022 0.000 1.015 130 S CB -0.298 62.886 63.200 -0.027 0.000 0.981 130 S HN 0.698 nan 8.310 nan 0.000 0.547 131 I N -0.519 120.043 120.570 -0.014 0.000 2.713 131 I HA 0.534 4.705 4.170 0.001 0.000 0.300 131 I C -1.495 174.621 176.117 -0.001 0.000 1.009 131 I CA -2.258 59.037 61.300 -0.008 0.000 1.305 131 I CB 0.984 38.980 38.000 -0.008 0.000 1.430 131 I HN -0.151 nan 8.210 nan 0.000 0.546 132 P HA -0.042 nan 4.420 nan 0.000 0.219 132 P C 0.304 177.615 177.300 0.018 0.000 1.150 132 P CA 1.062 64.168 63.100 0.010 0.000 0.814 132 P CB 0.018 31.723 31.700 0.009 0.000 0.787 133 V N -5.319 114.605 119.914 0.017 0.000 2.971 133 V HA 0.599 4.719 4.120 0.001 0.000 0.309 133 V C 0.229 176.334 176.094 0.018 0.000 1.130 133 V CA -0.894 61.420 62.300 0.024 0.000 0.964 133 V CB 1.451 33.292 31.823 0.030 0.000 1.029 133 V HN 0.121 nan 8.190 nan 0.000 0.427 134 N N 0.766 119.480 118.700 0.023 0.000 2.937 134 N HA -0.148 4.592 4.740 0.001 0.000 0.248 134 N C 0.140 175.654 175.510 0.007 0.000 1.069 134 N CA 1.010 54.071 53.050 0.018 0.000 0.822 134 N CB -0.461 38.035 38.487 0.015 0.000 1.122 134 N HN 0.991 nan 8.380 nan 0.000 0.554 135 K N 0.818 121.219 120.400 0.002 0.000 2.180 135 K HA 0.136 4.456 4.320 0.001 0.000 0.251 135 K C 1.420 178.010 176.600 -0.016 0.000 1.014 135 K CA -0.180 56.096 56.287 -0.018 0.000 0.913 135 K CB 0.601 33.083 32.500 -0.030 0.000 1.008 135 K HN 0.079 nan 8.250 nan 0.000 0.490 136 K N 0.474 120.846 120.400 -0.047 0.000 2.442 136 K HA -0.098 4.223 4.320 0.001 0.000 0.198 136 K C 1.471 178.052 176.600 -0.031 0.000 1.042 136 K CA 1.483 57.745 56.287 -0.042 0.000 0.958 136 K CB -0.064 32.394 32.500 -0.070 0.000 0.766 136 K HN 0.698 nan 8.250 nan 0.000 0.474 137 T N -1.808 112.707 114.554 -0.064 0.000 3.060 137 T HA 0.053 4.404 4.350 0.001 0.000 0.249 137 T C 0.350 175.142 174.700 0.154 0.000 1.079 137 T CA -0.297 61.824 62.100 0.034 0.000 1.013 137 T CB 0.138 68.937 68.868 -0.115 0.000 0.975 137 T HN -0.120 nan 8.240 nan 0.000 0.518 138 D N 1.416 121.870 120.400 0.090 0.000 2.264 138 D HA 0.376 5.016 4.640 0.001 0.000 0.249 138 D C -0.291 176.075 176.300 0.111 0.000 1.070 138 D CA -0.580 53.479 54.000 0.098 0.000 0.912 138 D CB 1.171 42.008 40.800 0.060 0.000 1.193 138 D HN 0.125 nan 8.370 nan 0.000 0.427 139 I N 2.281 122.922 120.570 0.118 0.000 2.354 139 I HA 0.221 4.392 4.170 0.001 0.000 0.292 139 I C -0.136 176.015 176.117 0.056 0.000 0.989 139 I CA -0.452 60.905 61.300 0.096 0.000 1.188 139 I CB 1.115 39.192 38.000 0.128 0.000 1.342 139 I HN 0.142 nan 8.210 nan 0.000 0.457 140 M N 5.630 125.249 119.600 0.030 0.000 2.227 140 M HA 0.406 4.886 4.480 0.001 0.000 0.335 140 M C 0.020 176.302 176.300 -0.031 0.000 1.053 140 M CA -0.660 54.650 55.300 0.017 0.000 0.973 140 M CB 1.602 34.218 32.600 0.026 0.000 1.623 140 M HN 0.558 nan 8.290 nan 0.000 0.434 141 A N 3.059 125.832 122.820 -0.079 0.000 2.798 141 A HA 0.608 4.929 4.320 0.001 0.000 0.316 141 A C 1.105 178.675 177.584 -0.023 0.000 1.506 141 A CA 0.473 52.387 52.037 -0.205 0.000 1.162 141 A CB -0.814 17.764 19.000 -0.703 0.000 1.138 141 A HN 1.162 nan 8.150 nan 0.000 0.532 142 G N 2.322 111.126 108.800 0.007 0.000 2.591 142 G HA2 -0.397 3.563 3.960 0.001 0.000 0.298 142 G HA3 -0.397 3.563 3.960 0.001 0.000 0.298 142 G C 0.963 175.904 174.900 0.068 0.000 1.195 142 G CA 0.622 45.756 45.100 0.057 0.000 0.989 142 G HN 1.192 nan 8.290 nan 0.000 0.551 143 E N 0.704 120.958 120.200 0.089 0.000 2.472 143 E HA 0.046 4.397 4.350 0.001 0.000 0.200 143 E C 0.340 176.993 176.600 0.088 0.000 1.046 143 E CA 0.848 57.293 56.400 0.075 0.000 0.871 143 E CB 0.010 29.750 29.700 0.067 0.000 0.806 143 E HN 0.298 nan 8.360 nan 0.000 0.533 144 K N 1.979 122.457 120.400 0.129 0.000 2.244 144 K HA 0.265 4.586 4.320 0.001 0.000 0.260 144 K C -0.647 176.024 176.600 0.118 0.000 0.951 144 K CA -0.695 55.682 56.287 0.150 0.000 0.826 144 K CB 2.127 34.790 32.500 0.271 0.000 1.108 144 K HN -0.040 nan 8.250 nan 0.000 0.433 145 K N 3.589 124.048 120.400 0.098 0.000 2.339 145 K HA 0.145 4.465 4.320 0.001 0.000 0.286 145 K C 0.922 177.583 176.600 0.102 0.000 1.050 145 K CA -0.012 56.325 56.287 0.084 0.000 0.956 145 K CB 0.253 32.795 32.500 0.070 0.000 0.990 145 K HN 0.685 nan 8.250 nan 0.000 0.475 146 I N 1.260 121.882 120.570 0.087 0.000 4.288 146 I HA 0.302 4.472 4.170 0.001 0.000 0.331 146 I C 0.003 176.175 176.117 0.092 0.000 1.322 146 I CA -0.492 60.866 61.300 0.097 0.000 1.149 146 I CB 0.536 38.575 38.000 0.064 0.000 1.112 146 I HN 0.486 nan 8.210 nan 0.000 0.403 147 M N 1.482 121.137 119.600 0.093 0.000 2.414 147 M HA 0.640 5.121 4.480 0.001 0.000 0.287 147 M C -1.568 174.785 176.300 0.089 0.000 1.181 147 M CA -0.359 55.001 55.300 0.099 0.000 0.933 147 M CB 2.545 35.242 32.600 0.161 0.000 1.732 147 M HN 0.152 nan 8.290 nan 0.000 0.486 148 G N 1.665 110.495 108.800 0.050 0.000 2.569 148 G HA2 0.935 4.896 3.960 0.001 0.000 0.300 148 G HA3 0.935 4.896 3.960 0.001 0.000 0.300 148 G C -1.993 172.902 174.900 -0.008 0.000 1.269 148 G CA -0.416 44.715 45.100 0.051 0.000 0.959 148 G HN 0.930 nan 8.290 nan 0.000 0.478 149 A N -0.944 121.910 122.820 0.056 0.000 2.594 149 A HA 1.035 5.356 4.320 0.001 0.000 0.291 149 A C -0.466 177.216 177.584 0.163 0.000 1.105 149 A CA -0.011 52.007 52.037 -0.032 0.000 0.694 149 A CB 1.566 20.583 19.000 0.029 0.000 1.291 149 A HN 2.319 nan 8.150 nan 0.000 0.410 150 A N -0.677 122.219 122.820 0.126 0.000 2.593 150 A HA 1.020 5.340 4.320 0.001 0.000 0.290 150 A C -0.099 177.534 177.584 0.082 0.000 1.126 150 A CA -0.134 52.084 52.037 0.301 0.000 0.695 150 A CB 1.394 20.579 19.000 0.307 0.000 1.290 150 A HN 2.549 nan 8.150 nan 0.000 0.414 151 G N -1.744 107.129 108.800 0.123 0.000 2.606 151 G HA2 0.878 4.838 3.960 0.001 0.000 0.300 151 G HA3 0.878 4.838 3.960 0.001 0.000 0.300 151 G C -1.003 173.862 174.900 -0.058 0.000 1.360 151 G CA 0.309 45.321 45.100 -0.146 0.000 0.783 151 G HN 2.171 nan 8.290 nan 0.000 0.484 152 A N -0.825 121.907 122.820 -0.147 0.000 2.606 152 A HA 0.884 5.205 4.320 0.001 0.000 0.293 152 A C -0.814 176.762 177.584 -0.013 0.000 1.082 152 A CA -0.505 51.504 52.037 -0.047 0.000 0.685 152 A CB 1.515 20.502 19.000 -0.022 0.000 1.284 152 A HN 0.791 nan 8.150 nan 0.000 0.408 153 M N 0.127 119.804 119.600 0.128 0.000 2.745 153 M HA 0.817 5.298 4.480 0.001 0.000 0.290 153 M C -0.362 176.086 176.300 0.246 0.000 1.262 153 M CA -0.686 54.723 55.300 0.182 0.000 0.795 153 M CB 2.540 35.213 32.600 0.120 0.000 1.758 153 M HN 0.759 nan 8.290 nan 0.000 0.461 154 R N 0.183 120.798 120.500 0.191 0.000 4.706 154 R HA 0.214 4.555 4.340 0.001 0.000 0.289 154 R C -1.284 175.077 176.300 0.101 0.000 0.971 154 R CA -0.165 56.028 56.100 0.156 0.000 1.370 154 R CB 0.418 30.824 30.300 0.177 0.000 1.266 154 R HN 0.725 nan 8.270 nan 0.000 0.563 155 K N 1.952 122.393 120.400 0.067 0.000 2.237 155 K HA 0.104 4.425 4.320 0.001 0.000 0.249 155 K C 1.058 177.688 176.600 0.049 0.000 1.351 155 K CA 1.619 57.930 56.287 0.039 0.000 1.325 155 K CB -1.237 31.273 32.500 0.017 0.000 0.752 155 K HN 1.380 nan 8.250 nan 0.000 0.510 156 G N -1.138 107.713 108.800 0.084 0.000 2.352 156 G HA2 0.337 4.298 3.960 0.001 0.000 0.204 156 G HA3 0.337 4.298 3.960 0.001 0.000 0.204 156 G C 0.320 175.394 174.900 0.290 0.000 1.004 156 G CA 0.423 45.636 45.100 0.189 0.000 0.648 156 G HN 2.201 nan 8.290 nan 0.000 0.491 157 A N -0.322 122.600 122.820 0.170 0.000 2.572 157 A HA 0.832 5.153 4.320 0.001 0.000 0.295 157 A C -0.805 176.882 177.584 0.172 0.000 1.072 157 A CA -0.335 51.761 52.037 0.098 0.000 0.691 157 A CB 1.521 20.537 19.000 0.027 0.000 1.291 157 A HN 0.374 nan 8.150 nan 0.000 0.404 158 K N 0.206 120.667 120.400 0.101 0.000 2.426 158 K HA 0.666 4.987 4.320 0.001 0.000 0.251 158 K C -1.752 174.839 176.600 -0.015 0.000 0.941 158 K CA -0.716 55.631 56.287 0.100 0.000 0.808 158 K CB 2.669 35.179 32.500 0.017 0.000 1.265 158 K HN 0.522 nan 8.250 nan 0.000 0.432 159 L N 2.078 123.154 121.223 -0.246 0.000 2.341 159 L HA 0.590 4.931 4.340 0.001 0.000 0.278 159 L C -1.957 174.768 176.870 -0.241 0.000 1.005 159 L CA -0.185 54.422 54.840 -0.387 0.000 0.818 159 L CB 1.162 42.655 42.059 -0.944 0.000 1.259 159 L HN 0.780 nan 8.230 nan 0.000 0.418 160 W N 6.679 127.772 121.300 -0.345 0.000 2.830 160 W HA 0.576 5.237 4.660 0.001 0.000 0.335 160 W C -1.374 175.033 176.519 -0.187 0.000 1.043 160 W CA -0.318 56.830 57.345 -0.330 0.000 1.239 160 W CB 0.832 30.095 29.460 -0.329 0.000 1.378 160 W HN 0.793 nan 8.180 nan 0.000 0.456 161 H N 3.422 121.947 119.070 -0.909 0.000 2.928 161 H HA 0.950 5.507 4.556 0.001 0.000 0.371 161 H C -1.459 173.204 175.328 -1.108 0.000 1.186 161 H CA -1.570 53.940 56.048 -0.897 0.000 1.134 161 H CB 2.073 31.631 29.762 -0.341 0.000 1.824 161 H HN 0.591 nan 8.280 nan 0.000 0.554 162 A N 1.222 123.452 122.820 -0.983 0.000 2.532 162 A HA 0.652 4.972 4.320 0.001 0.000 0.296 162 A C -1.588 175.506 177.584 -0.816 0.000 1.058 162 A CA -0.235 51.159 52.037 -1.071 0.000 0.729 162 A CB 1.424 19.412 19.000 -1.687 0.000 1.285 162 A HN 1.096 nan 8.150 nan 0.000 0.396 163 A N 2.528 125.093 122.820 -0.425 0.000 2.310 163 A HA 0.719 5.039 4.320 0.001 0.000 0.304 163 A C -0.444 177.070 177.584 -0.118 0.000 1.231 163 A CA -0.224 51.637 52.037 -0.295 0.000 0.799 163 A CB 0.608 19.516 19.000 -0.154 0.000 1.162 163 A HN 1.261 nan 8.150 nan 0.000 0.486 164 M N 3.712 123.295 119.600 -0.028 0.000 2.268 164 M HA 0.532 5.013 4.480 0.001 0.000 0.344 164 M C -1.517 174.791 176.300 0.013 0.000 1.106 164 M CA -0.697 54.651 55.300 0.080 0.000 1.010 164 M CB 0.869 33.611 32.600 0.236 0.000 1.649 164 M HN 0.610 nan 8.290 nan 0.000 0.443 165 L N 6.042 127.288 121.223 0.038 0.000 2.283 165 L HA 0.226 4.567 4.340 0.001 0.000 0.287 165 L C 0.361 177.264 176.870 0.055 0.000 1.073 165 L CA -0.579 54.280 54.840 0.031 0.000 0.822 165 L CB 0.591 42.691 42.059 0.070 0.000 1.186 165 L HN 0.701 nan 8.230 nan 0.000 0.436 166 V N 1.532 121.457 119.914 0.019 0.000 2.743 166 V HA -0.033 4.088 4.120 0.001 0.000 0.237 166 V C 0.637 176.813 176.094 0.137 0.000 1.113 166 V CA 0.707 63.050 62.300 0.072 0.000 1.141 166 V CB -0.149 31.710 31.823 0.060 0.000 0.873 166 V HN 1.058 nan 8.190 nan 0.000 0.486 167 H N -1.585 117.507 119.070 0.036 0.000 3.038 167 H HA 0.446 5.003 4.556 0.001 0.000 0.223 167 H C -0.259 175.099 175.328 0.050 0.000 1.400 167 H CA -0.271 55.802 56.048 0.041 0.000 1.153 167 H CB -0.711 29.068 29.762 0.028 0.000 2.234 167 H HN 0.098 nan 8.280 nan 0.000 0.541 168 T N 0.896 115.414 114.554 -0.059 0.000 2.913 168 T HA -0.008 4.343 4.350 0.001 0.000 0.297 168 T C 0.093 174.855 174.700 0.104 0.000 1.029 168 T CA -0.193 61.898 62.100 -0.017 0.000 1.104 168 T CB 0.737 69.619 68.868 0.024 0.000 0.964 168 T HN 0.519 nan 8.240 nan 0.000 0.532 169 D N 2.726 123.223 120.400 0.162 0.000 2.367 169 D HA 0.026 4.666 4.640 0.001 0.000 0.255 169 D C 1.106 177.488 176.300 0.137 0.000 1.300 169 D CA 0.023 54.119 54.000 0.159 0.000 0.959 169 D CB 0.067 40.976 40.800 0.182 0.000 1.064 169 D HN 0.444 nan 8.370 nan 0.000 0.509 170 L N 2.521 123.800 121.223 0.093 0.000 2.376 170 L HA -0.086 4.255 4.340 0.001 0.000 0.219 170 L C 1.617 178.496 176.870 0.014 0.000 1.133 170 L CA 0.499 55.380 54.840 0.068 0.000 0.816 170 L CB -0.025 42.069 42.059 0.059 0.000 0.933 170 L HN 0.285 nan 8.230 nan 0.000 0.449 171 D N -0.044 120.360 120.400 0.005 0.000 2.120 171 D HA -0.174 4.466 4.640 0.001 0.000 0.202 171 D C 2.154 178.400 176.300 -0.090 0.000 0.972 171 D CA 1.038 55.021 54.000 -0.029 0.000 0.837 171 D CB -0.011 40.788 40.800 -0.002 0.000 0.989 171 D HN 0.253 nan 8.370 nan 0.000 0.469 172 M N 0.777 120.324 119.600 -0.088 0.000 2.149 172 M HA -0.161 4.320 4.480 0.001 0.000 0.261 172 M C 2.208 178.208 176.300 -0.501 0.000 1.064 172 M CA 1.066 56.236 55.300 -0.217 0.000 1.102 172 M CB -0.005 32.502 32.600 -0.156 0.000 1.369 172 M HN -0.001 nan 8.290 nan 0.000 0.408 173 L N -0.365 120.618 121.223 -0.400 0.000 2.012 173 L HA -0.234 4.106 4.340 0.001 0.000 0.210 173 L C 2.140 178.890 176.870 -0.200 0.000 1.073 173 L CA 1.936 56.606 54.840 -0.284 0.000 0.748 173 L CB -0.273 41.825 42.059 0.065 0.000 0.891 173 L HN 0.300 nan 8.230 nan 0.000 0.431 174 S N -0.296 115.312 115.700 -0.154 0.000 2.453 174 S HA -0.003 4.467 4.470 0.001 0.000 0.231 174 S C 1.897 176.373 174.600 -0.205 0.000 1.005 174 S CA 0.798 58.920 58.200 -0.130 0.000 0.949 174 S CB -0.165 62.984 63.200 -0.086 0.000 0.774 174 S HN 0.646 nan 8.310 nan 0.000 0.510 175 A N 1.521 124.145 122.820 -0.327 0.000 1.903 175 A HA 0.068 4.388 4.320 0.001 0.000 0.213 175 A C 2.359 179.583 177.584 -0.601 0.000 1.185 175 A CA 1.175 52.904 52.037 -0.514 0.000 0.628 175 A CB -0.776 17.768 19.000 -0.759 0.000 0.830 175 A HN 0.444 nan 8.150 nan 0.000 0.446 176 V N -1.487 118.108 119.914 -0.531 0.000 2.453 176 V HA 0.085 4.206 4.120 0.001 0.000 0.247 176 V C 1.183 177.181 176.094 -0.161 0.000 1.048 176 V CA 0.578 62.690 62.300 -0.312 0.000 1.049 176 V CB -1.224 30.501 31.823 -0.163 0.000 0.672 176 V HN 0.330 nan 8.190 nan 0.000 0.457 177 L N 1.438 122.576 121.223 -0.142 0.000 2.350 177 L HA 0.606 4.947 4.340 0.001 0.000 0.275 177 L C 0.578 177.407 176.870 -0.069 0.000 1.099 177 L CA 0.781 55.580 54.840 -0.068 0.000 0.808 177 L CB 0.678 42.715 42.059 -0.038 0.000 1.149 177 L HN 0.596 nan 8.230 nan 0.000 0.442 192 T N 1.307 115.852 114.554 -0.015 0.000 2.653 192 T HA -0.274 4.077 4.350 0.001 0.000 0.267 192 T C 2.503 177.202 174.700 -0.002 0.000 1.037 192 T CA 4.408 66.502 62.100 -0.009 0.000 1.159 192 T CB -0.571 68.285 68.868 -0.020 0.000 0.859 192 T HN 1.599 nan 8.240 nan 0.000 0.449 193 R N 0.594 121.087 120.500 -0.012 0.000 2.170 193 R HA -0.030 4.311 4.340 0.001 0.000 0.242 193 R C 2.315 178.618 176.300 0.006 0.000 1.145 193 R CA 2.654 58.751 56.100 -0.005 0.000 0.984 193 R CB -1.951 28.339 30.300 -0.017 0.000 0.869 193 R HN 0.888 nan 8.270 nan 0.000 0.455 194 E N 0.963 121.166 120.200 0.005 0.000 2.299 194 E HA -0.045 4.305 4.350 0.001 0.000 0.193 194 E C 2.114 178.728 176.600 0.023 0.000 0.998 194 E CA 0.826 57.232 56.400 0.010 0.000 0.851 194 E CB -0.261 29.442 29.700 0.005 0.000 0.795 194 E HN 0.810 nan 8.360 nan 0.000 0.492 195 R N -0.282 120.234 120.500 0.026 0.000 2.246 195 R HA 0.186 4.526 4.340 0.001 0.000 0.199 195 R C 0.952 177.287 176.300 0.057 0.000 0.984 195 R CA 0.704 56.827 56.100 0.038 0.000 1.015 195 R CB 0.321 30.639 30.300 0.030 0.000 0.930 195 R HN 0.435 nan 8.270 nan 0.000 0.475 196 V N -2.415 117.535 119.914 0.060 0.000 2.919 196 V HA 0.940 5.060 4.120 0.001 0.000 0.316 196 V C -0.523 175.630 176.094 0.097 0.000 1.077 196 V CA -1.207 61.142 62.300 0.082 0.000 0.977 196 V CB 1.808 33.676 31.823 0.075 0.000 1.039 196 V HN 0.050 nan 8.190 nan 0.000 0.441 197 A N 2.312 125.217 122.820 0.142 0.000 2.587 197 A HA 0.735 5.055 4.320 0.001 0.000 0.293 197 A C -0.837 176.868 177.584 0.202 0.000 1.087 197 A CA -0.917 51.219 52.037 0.165 0.000 0.692 197 A CB 1.277 20.419 19.000 0.236 0.000 1.291 197 A HN 0.963 nan 8.150 nan 0.000 0.407 198 N N -0.452 118.355 118.700 0.177 0.000 2.508 198 N HA 0.394 5.135 4.740 0.001 0.000 0.285 198 N C 1.114 176.796 175.510 0.286 0.000 1.144 198 N CA -0.653 52.506 53.050 0.182 0.000 0.978 198 N CB 1.624 40.193 38.487 0.135 0.000 1.180 198 N HN 0.297 nan 8.380 nan 0.000 0.484 199 V N 0.593 120.643 119.914 0.227 0.000 2.407 199 V HA -0.244 3.876 4.120 0.001 0.000 0.248 199 V C 2.266 178.518 176.094 0.264 0.000 1.055 199 V CA 2.142 64.586 62.300 0.240 0.000 1.049 199 V CB -0.897 31.001 31.823 0.126 0.000 0.662 199 V HN 0.947 nan 8.190 nan 0.000 0.455 200 T N -3.022 111.641 114.554 0.182 0.000 3.051 200 T HA -0.158 4.192 4.350 0.001 0.000 0.269 200 T C 1.335 176.093 174.700 0.096 0.000 1.127 200 T CA 1.178 63.356 62.100 0.130 0.000 1.107 200 T CB -0.394 68.537 68.868 0.104 0.000 0.898 200 T HN 0.404 nan 8.240 nan 0.000 0.517 201 D N 0.332 120.787 120.400 0.091 0.000 2.269 201 D HA 0.094 4.735 4.640 0.001 0.000 0.208 201 D C 1.103 177.237 176.300 -0.277 0.000 0.963 201 D CA 0.721 54.648 54.000 -0.122 0.000 0.864 201 D CB -0.128 40.521 40.800 -0.252 0.000 0.936 201 D HN 0.533 nan 8.370 nan 0.000 0.505 202 F N -0.157 119.809 119.950 0.027 0.000 2.490 202 F HA 0.075 4.603 4.527 0.001 0.000 0.280 202 F C 1.088 176.899 175.800 0.018 0.000 1.030 202 F CA -0.151 57.862 58.000 0.023 0.000 1.367 202 F CB 0.225 39.241 39.000 0.026 0.000 1.131 202 F HN -0.268 nan 8.300 nan 0.000 0.632 203 V N -2.236 117.814 119.914 0.227 0.000 2.914 203 V HA 0.493 4.613 4.120 0.001 0.000 0.314 203 V C -1.229 174.915 176.094 0.082 0.000 1.084 203 V CA -0.994 61.381 62.300 0.124 0.000 0.963 203 V CB 1.955 33.840 31.823 0.104 0.000 1.025 203 V HN -0.029 nan 8.190 nan 0.000 0.432 204 D N 2.663 123.093 120.400 0.050 0.000 2.453 204 D HA 0.501 5.142 4.640 0.001 0.000 0.223 204 D C -0.212 176.101 176.300 0.022 0.000 1.183 204 D CA 0.229 54.247 54.000 0.030 0.000 0.933 204 D CB 0.533 41.343 40.800 0.016 0.000 1.038 204 D HN 0.947 nan 8.370 nan 0.000 0.513 205 V N 0.567 120.497 119.914 0.026 0.000 3.130 205 V HA 0.767 4.887 4.120 0.001 0.000 0.310 205 V C 0.282 176.382 176.094 0.009 0.000 1.158 205 V CA -0.930 61.378 62.300 0.014 0.000 1.029 205 V CB 1.322 33.155 31.823 0.017 0.000 1.057 205 V HN 0.386 nan 8.190 nan 0.000 0.436 206 S N 1.163 116.859 115.700 -0.007 0.000 2.694 206 S HA 0.581 5.052 4.470 0.001 0.000 0.278 206 S C 0.684 175.282 174.600 -0.003 0.000 1.152 206 S CA 0.076 58.271 58.200 -0.008 0.000 1.010 206 S CB 1.407 64.590 63.200 -0.027 0.000 1.104 206 S HN 1.206 nan 8.310 nan 0.000 0.547 207 I N -0.302 120.270 120.570 0.002 0.000 3.783 207 I HA 0.079 4.249 4.170 0.001 0.000 0.310 207 I C 1.062 177.122 176.117 -0.095 0.000 1.274 207 I CA 0.290 61.577 61.300 -0.021 0.000 1.294 207 I CB -0.117 37.901 38.000 0.029 0.000 1.051 207 I HN 0.611 nan 8.210 nan 0.000 0.435 208 D N 1.475 121.821 120.400 -0.089 0.000 2.078 208 D HA -0.213 4.428 4.640 0.001 0.000 0.193 208 D C 1.766 177.984 176.300 -0.136 0.000 0.990 208 D CA 1.639 55.562 54.000 -0.127 0.000 0.827 208 D CB -0.089 40.657 40.800 -0.090 0.000 0.975 208 D HN 0.465 nan 8.370 nan 0.000 0.451 209 E N 0.405 120.553 120.200 -0.088 0.000 2.097 209 E HA -0.157 4.193 4.350 0.001 0.000 0.196 209 E C 2.335 178.880 176.600 -0.092 0.000 1.000 209 E CA 0.844 57.199 56.400 -0.075 0.000 0.804 209 E CB -0.021 29.654 29.700 -0.042 0.000 0.740 209 E HN 0.104 nan 8.360 nan 0.000 0.454 210 V N 1.279 121.138 119.914 -0.092 0.000 2.295 210 V HA -0.273 3.847 4.120 0.001 0.000 0.246 210 V C 2.491 178.469 176.094 -0.193 0.000 1.049 210 V CA 2.031 64.271 62.300 -0.099 0.000 1.024 210 V CB -0.606 31.179 31.823 -0.062 0.000 0.648 210 V HN 0.243 nan 8.190 nan 0.000 0.447 211 R N 0.404 120.713 120.500 -0.318 0.000 2.083 211 R HA -0.211 4.130 4.340 0.001 0.000 0.237 211 R C 2.214 178.210 176.300 -0.508 0.000 1.137 211 R CA 2.119 57.824 56.100 -0.658 0.000 0.951 211 R CB -0.356 29.430 30.300 -0.857 0.000 0.851 211 R HN 0.532 nan 8.270 nan 0.000 0.434 212 N N 0.691 119.208 118.700 -0.304 0.000 2.120 212 N HA -0.156 4.585 4.740 0.001 0.000 0.188 212 N C 1.644 177.097 175.510 -0.095 0.000 1.024 212 N CA 1.639 54.582 53.050 -0.178 0.000 0.852 212 N CB -0.481 37.934 38.487 -0.120 0.000 1.003 212 N HN 0.344 nan 8.380 nan 0.000 0.424 213 A N 0.773 123.545 122.820 -0.081 0.000 1.972 213 A HA -0.041 4.280 4.320 0.001 0.000 0.219 213 A C 2.361 179.957 177.584 0.021 0.000 1.169 213 A CA 0.909 52.931 52.037 -0.025 0.000 0.635 213 A CB -0.572 18.414 19.000 -0.024 0.000 0.810 213 A HN 0.217 nan 8.150 nan 0.000 0.446 214 L N -0.629 120.597 121.223 0.005 0.000 2.131 214 L HA -0.048 4.293 4.340 0.001 0.000 0.206 214 L C 2.339 179.357 176.870 0.247 0.000 1.087 214 L CA 0.731 55.656 54.840 0.143 0.000 0.767 214 L CB -0.350 41.703 42.059 -0.010 0.000 0.917 214 L HN 0.355 nan 8.230 nan 0.000 0.441 215 I N -0.456 120.184 120.570 0.117 0.000 2.264 215 I HA -0.332 3.839 4.170 0.001 0.000 0.248 215 I C 2.784 179.009 176.117 0.179 0.000 1.111 215 I CA 1.323 62.698 61.300 0.126 0.000 1.382 215 I CB -0.403 37.619 38.000 0.036 0.000 1.060 215 I HN 0.286 nan 8.210 nan 0.000 0.418 216 R N 1.048 121.620 120.500 0.120 0.000 2.062 216 R HA -0.095 4.245 4.340 0.001 0.000 0.229 216 R C 2.414 178.783 176.300 0.114 0.000 1.128 216 R CA 1.529 57.691 56.100 0.105 0.000 0.960 216 R CB -0.480 29.851 30.300 0.053 0.000 0.855 216 R HN 0.379 nan 8.270 nan 0.000 0.432 217 G N 0.008 108.873 108.800 0.109 0.000 2.421 217 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 217 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 217 G C 1.189 176.098 174.900 0.014 0.000 1.171 217 G CA 0.532 45.653 45.100 0.036 0.000 0.775 217 G HN 0.250 nan 8.290 nan 0.000 0.543 218 F N 1.688 121.669 119.950 0.051 0.000 2.146 218 F HA -0.029 4.498 4.527 0.001 0.000 0.298 218 F C 3.127 179.037 175.800 0.184 0.000 1.096 218 F CA 1.416 59.474 58.000 0.097 0.000 1.275 218 F CB -0.298 38.758 39.000 0.094 0.000 1.008 218 F HN 0.075 nan 8.300 nan 0.000 0.480 219 S N -0.089 115.857 115.700 0.410 0.000 2.351 219 S HA -0.262 4.208 4.470 0.001 0.000 0.220 219 S C 2.440 177.104 174.600 0.106 0.000 1.035 219 S CA 1.714 60.099 58.200 0.308 0.000 1.031 219 S CB -0.888 62.483 63.200 0.284 0.000 0.928 219 S HN 0.526 nan 8.310 nan 0.000 0.433 220 E N 0.839 121.072 120.200 0.054 0.000 2.110 220 E HA -0.149 4.202 4.350 0.001 0.000 0.193 220 E C 2.053 178.521 176.600 -0.219 0.000 0.988 220 E CA 1.805 58.189 56.400 -0.026 0.000 0.804 220 E CB -1.576 28.121 29.700 -0.006 0.000 0.745 220 E HN 0.594 nan 8.360 nan 0.000 0.458 221 T N 0.447 114.873 114.554 -0.213 0.000 2.812 221 T HA 0.087 4.437 4.350 0.001 0.000 0.264 221 T C 1.812 176.266 174.700 -0.409 0.000 1.042 221 T CA 1.153 63.062 62.100 -0.319 0.000 1.140 221 T CB -0.115 68.576 68.868 -0.295 0.000 0.870 221 T HN 0.358 nan 8.240 nan 0.000 0.445 222 L N -0.019 121.061 121.223 -0.237 0.000 2.607 222 L HA 0.300 4.640 4.340 0.001 0.000 0.228 222 L C -0.219 176.595 176.870 -0.094 0.000 1.123 222 L CA -0.099 54.662 54.840 -0.133 0.000 0.890 222 L CB -0.717 41.373 42.059 0.052 0.000 1.103 222 L HN 0.404 nan 8.230 nan 0.000 0.468 223 H N 0.362 119.434 119.070 0.002 0.000 2.604 223 H HA -0.127 4.430 4.556 0.001 0.000 0.324 223 H C -0.462 174.826 175.328 -0.067 0.000 1.068 223 H CA 0.195 56.230 56.048 -0.021 0.000 1.091 223 H CB -1.554 28.193 29.762 -0.025 0.000 1.611 223 H HN 0.300 nan 8.280 nan 0.000 0.387 224 I N 1.087 121.638 120.570 -0.033 0.000 2.499 224 I HA 0.155 4.325 4.170 0.001 0.000 0.288 224 I C -0.283 175.685 176.117 -0.248 0.000 1.048 224 I CA -0.818 60.331 61.300 -0.253 0.000 1.062 224 I CB 1.912 39.546 38.000 -0.610 0.000 1.238 224 I HN 0.180 nan 8.210 nan 0.000 0.426 225 D N 6.888 127.168 120.400 -0.200 0.000 2.453 225 D HA 0.204 4.845 4.640 0.001 0.000 0.223 225 D C -0.495 175.725 176.300 -0.134 0.000 1.183 225 D CA 0.087 54.029 54.000 -0.096 0.000 0.933 225 D CB 0.355 41.132 40.800 -0.038 0.000 1.038 225 D HN 0.111 nan 8.370 nan 0.000 0.513 226 F N 1.609 121.596 119.950 0.062 0.000 2.506 226 F HA 0.287 4.814 4.527 0.001 0.000 0.371 226 F C 1.594 177.423 175.800 0.049 0.000 1.078 226 F CA -0.197 57.840 58.000 0.062 0.000 1.195 226 F CB 0.438 39.486 39.000 0.080 0.000 1.099 226 F HN 0.163 nan 8.300 nan 0.000 0.548 227 R N 3.142 123.766 120.500 0.207 0.000 2.494 227 R HA 0.419 4.759 4.340 0.001 0.000 0.305 227 R C -0.357 176.017 176.300 0.123 0.000 0.959 227 R CA -1.073 55.104 56.100 0.128 0.000 0.864 227 R CB 0.650 30.993 30.300 0.071 0.000 1.159 227 R HN 0.760 nan 8.270 nan 0.000 0.446 228 E N 1.481 121.737 120.200 0.093 0.000 2.502 228 E HA 0.109 4.460 4.350 0.001 0.000 0.261 228 E C -0.702 175.930 176.600 0.053 0.000 0.974 228 E CA 0.518 56.960 56.400 0.070 0.000 0.936 228 E CB 0.540 30.266 29.700 0.044 0.000 0.926 228 E HN 0.665 nan 8.360 nan 0.000 0.459 229 D N 1.276 121.703 120.400 0.045 0.000 2.626 229 D HA 0.372 5.013 4.640 0.001 0.000 0.278 229 D C -1.392 174.911 176.300 0.005 0.000 1.211 229 D CA -0.314 53.702 54.000 0.027 0.000 0.903 229 D CB 1.656 42.479 40.800 0.037 0.000 1.408 229 D HN 0.481 nan 8.370 nan 0.000 0.454 230 T N -1.283 113.267 114.554 -0.008 0.000 2.950 230 T HA 0.538 4.889 4.350 0.001 0.000 0.288 230 T C 0.600 175.277 174.700 -0.037 0.000 1.035 230 T CA -0.827 61.255 62.100 -0.030 0.000 1.028 230 T CB 0.818 69.669 68.868 -0.028 0.000 1.109 230 T HN 0.458 nan 8.240 nan 0.000 0.514 231 I N 2.666 123.194 120.570 -0.069 0.000 2.752 231 I HA 0.181 4.352 4.170 0.001 0.000 0.287 231 I C 1.050 177.148 176.117 -0.031 0.000 1.188 231 I CA -0.109 61.151 61.300 -0.066 0.000 1.427 231 I CB 0.798 38.725 38.000 -0.121 0.000 1.365 231 I HN 1.041 nan 8.210 nan 0.000 0.585 232 T N 2.416 116.960 114.554 -0.017 0.000 2.849 232 T HA 0.296 4.647 4.350 0.001 0.000 0.284 232 T C 1.220 175.920 174.700 0.000 0.000 1.004 232 T CA 0.042 62.136 62.100 -0.010 0.000 1.021 232 T CB 1.465 70.325 68.868 -0.014 0.000 1.013 232 T HN 0.754 nan 8.240 nan 0.000 0.527 233 E N 0.613 120.813 120.200 -0.000 0.000 2.118 233 E HA -0.184 4.167 4.350 0.001 0.000 0.195 233 E C 2.014 178.619 176.600 0.009 0.000 0.992 233 E CA 2.001 58.405 56.400 0.006 0.000 0.804 233 E CB -0.745 28.956 29.700 0.002 0.000 0.741 233 E HN 0.876 nan 8.360 nan 0.000 0.458 234 K N -0.102 120.299 120.400 0.002 0.000 2.026 234 K HA -0.207 4.114 4.320 0.001 0.000 0.208 234 K C 2.339 178.946 176.600 0.011 0.000 1.048 234 K CA 1.740 58.027 56.287 0.000 0.000 0.929 234 K CB -0.120 32.373 32.500 -0.012 0.000 0.713 234 K HN 0.526 nan 8.250 nan 0.000 0.439 235 E N 0.054 120.265 120.200 0.019 0.000 2.072 235 E HA -0.216 4.135 4.350 0.001 0.000 0.191 235 E C 1.958 178.606 176.600 0.080 0.000 0.985 235 E CA 1.344 57.769 56.400 0.042 0.000 0.801 235 E CB 0.013 29.736 29.700 0.038 0.000 0.750 235 E HN 0.342 nan 8.360 nan 0.000 0.452 236 E N 0.885 121.134 120.200 0.082 0.000 2.110 236 E HA -0.176 4.175 4.350 0.001 0.000 0.193 236 E C 1.999 178.640 176.600 0.067 0.000 0.988 236 E CA 1.455 57.931 56.400 0.127 0.000 0.804 236 E CB -0.243 29.512 29.700 0.092 0.000 0.745 236 E HN 0.045 nan 8.360 nan 0.000 0.458 237 S N -0.719 115.003 115.700 0.037 0.000 2.353 237 S HA -0.158 4.313 4.470 0.001 0.000 0.222 237 S C 1.838 176.445 174.600 0.012 0.000 1.035 237 S CA 1.348 59.559 58.200 0.019 0.000 1.025 237 S CB -0.549 62.658 63.200 0.011 0.000 0.902 237 S HN 0.397 nan 8.310 nan 0.000 0.440 238 L N 1.848 123.078 121.223 0.012 0.000 2.046 238 L HA 0.101 4.442 4.340 0.001 0.000 0.208 238 L C 2.471 179.335 176.870 -0.010 0.000 1.077 238 L CA 2.162 57.003 54.840 0.001 0.000 0.747 238 L CB -1.273 40.786 42.059 -0.001 0.000 0.896 238 L HN 0.341 nan 8.230 nan 0.000 0.432 239 A N -0.342 122.469 122.820 -0.015 0.000 1.933 239 A HA -0.189 4.131 4.320 0.001 0.000 0.218 239 A C 2.613 180.118 177.584 -0.132 0.000 1.175 239 A CA 2.342 54.315 52.037 -0.108 0.000 0.628 239 A CB -0.855 18.061 19.000 -0.141 0.000 0.814 239 A HN 0.483 nan 8.150 nan 0.000 0.444 240 R N -0.097 120.359 120.500 -0.074 0.000 2.119 240 R HA 0.027 4.368 4.340 0.001 0.000 0.222 240 R C 1.966 178.294 176.300 0.045 0.000 1.088 240 R CA 1.636 57.722 56.100 -0.023 0.000 0.984 240 R CB -1.153 29.138 30.300 -0.016 0.000 0.884 240 R HN 0.790 nan 8.270 nan 0.000 0.447 241 E N 0.383 120.595 120.200 0.020 0.000 2.085 241 E HA -0.132 4.219 4.350 0.001 0.000 0.194 241 E C 2.011 178.624 176.600 0.021 0.000 0.994 241 E CA 1.403 57.813 56.400 0.018 0.000 0.801 241 E CB -0.142 29.560 29.700 0.004 0.000 0.743 241 E HN 0.586 nan 8.360 nan 0.000 0.453 242 L N -0.186 121.055 121.223 0.030 0.000 2.109 242 L HA -0.106 4.235 4.340 0.001 0.000 0.207 242 L C 2.354 179.302 176.870 0.129 0.000 1.086 242 L CA 0.647 55.524 54.840 0.061 0.000 0.760 242 L CB -0.376 41.738 42.059 0.090 0.000 0.910 242 L HN 0.203 nan 8.230 nan 0.000 0.437 243 F N 1.445 121.375 119.950 -0.033 0.000 2.075 243 F HA -0.233 4.295 4.527 0.002 0.000 0.297 243 F C 2.169 177.962 175.800 -0.013 0.000 1.113 243 F CA 1.816 59.803 58.000 -0.021 0.000 1.218 243 F CB -0.226 38.706 39.000 -0.114 0.000 0.984 243 F HN 0.097 nan 8.300 nan 0.000 0.472 244 D N 0.572 120.988 120.400 0.027 0.000 2.092 244 D HA -0.180 4.460 4.640 0.001 0.000 0.193 244 D C 2.297 178.521 176.300 -0.127 0.000 0.994 244 D CA 2.455 56.415 54.000 -0.067 0.000 0.828 244 D CB -0.639 40.175 40.800 0.023 0.000 0.963 244 D HN 0.419 nan 8.370 nan 0.000 0.450 245 K N 0.239 120.586 120.400 -0.088 0.000 2.400 245 K HA 0.103 4.424 4.320 0.001 0.000 0.194 245 K C 1.785 178.300 176.600 -0.142 0.000 1.033 245 K CA 0.910 57.141 56.287 -0.093 0.000 1.021 245 K CB 0.267 32.730 32.500 -0.062 0.000 0.808 245 K HN 0.165 nan 8.250 nan 0.000 0.505 246 K N -2.453 117.824 120.400 -0.204 0.000 2.722 246 K HA 0.258 4.579 4.320 0.001 0.000 0.239 246 K C 1.251 177.630 176.600 -0.367 0.000 1.658 246 K CA -0.036 56.033 56.287 -0.363 0.000 0.908 246 K CB 0.217 32.334 32.500 -0.638 0.000 2.016 246 K HN 0.090 nan 8.250 nan 0.000 0.370 247 Y N 1.916 121.976 120.300 -0.400 0.000 2.569 247 Y HA -0.130 4.421 4.550 0.002 0.000 0.293 247 Y C 2.088 177.867 175.900 -0.202 0.000 1.144 247 Y CA 1.473 59.436 58.100 -0.229 0.000 1.321 247 Y CB 0.179 38.599 38.460 -0.066 0.000 0.982 247 Y HN 0.255 nan 8.280 nan 0.000 0.558 248 S N -1.732 113.716 115.700 -0.420 0.000 2.528 248 S HA 0.013 4.483 4.470 0.001 0.000 0.219 248 S C 0.934 175.400 174.600 -0.223 0.000 0.985 248 S CA 0.116 57.965 58.200 -0.585 0.000 0.914 248 S CB -0.766 61.768 63.200 -1.109 0.000 0.776 248 S HN 0.283 nan 8.310 nan 0.000 0.526 249 T N -0.207 114.277 114.554 -0.116 0.000 2.907 249 T HA 0.455 4.806 4.350 0.001 0.000 0.284 249 T C 0.619 175.328 174.700 0.014 0.000 1.004 249 T CA -0.713 61.358 62.100 -0.049 0.000 1.063 249 T CB 1.311 70.155 68.868 -0.039 0.000 0.992 249 T HN -0.088 nan 8.240 nan 0.000 0.483 250 E N 1.615 121.811 120.200 -0.007 0.000 2.150 250 E HA -0.089 4.261 4.350 0.001 0.000 0.193 250 E C 1.824 178.413 176.600 -0.019 0.000 0.985 250 E CA 1.019 57.412 56.400 -0.012 0.000 0.814 250 E CB -0.142 29.546 29.700 -0.020 0.000 0.752 250 E HN 0.826 nan 8.360 nan 0.000 0.466 251 E N 0.632 120.831 120.200 -0.003 0.000 2.049 251 E HA -0.180 4.170 4.350 0.001 0.000 0.198 251 E C 1.750 178.354 176.600 0.006 0.000 1.007 251 E CA 1.282 57.679 56.400 -0.005 0.000 0.809 251 E CB -0.427 29.279 29.700 0.010 0.000 0.749 251 E HN 0.415 nan 8.360 nan 0.000 0.450 252 W N 1.501 122.711 121.300 -0.150 0.000 2.353 252 W HA -0.202 4.458 4.660 0.000 0.000 0.319 252 W C 1.454 177.867 176.519 -0.176 0.000 1.207 252 W CA 1.785 59.012 57.345 -0.197 0.000 1.291 252 W CB -0.385 28.921 29.460 -0.257 0.000 1.159 252 W HN 0.073 nan 8.180 nan 0.000 0.478 253 N N -0.256 118.338 118.700 -0.176 0.000 2.135 253 N HA -0.163 4.578 4.740 0.001 0.000 0.186 253 N C 1.718 177.072 175.510 -0.259 0.000 1.027 253 N CA 1.948 54.838 53.050 -0.267 0.000 0.849 253 N CB -0.425 38.040 38.487 -0.037 0.000 1.002 253 N HN -0.058 nan 8.380 nan 0.000 0.425 254 M N -0.584 118.916 119.600 -0.167 0.000 2.502 254 M HA 0.269 4.750 4.480 0.001 0.000 0.243 254 M C 0.794 176.996 176.300 -0.163 0.000 1.130 254 M CA 0.272 55.489 55.300 -0.139 0.000 1.055 254 M CB -0.608 31.943 32.600 -0.082 0.000 1.457 254 M HN 0.225 nan 8.290 nan 0.000 0.488 255 G N 2.278 110.955 108.800 -0.206 0.000 2.295 255 G HA2 -0.231 3.730 3.960 0.001 0.000 0.287 255 G HA3 -0.231 3.730 3.960 0.001 0.000 0.287 255 G C -0.137 174.689 174.900 -0.122 0.000 1.055 255 G CA -0.061 44.919 45.100 -0.201 0.000 0.922 255 G HN 0.432 nan 8.290 nan 0.000 0.503 256 L N -0.777 120.393 121.223 -0.089 0.000 2.326 256 L HA 0.744 5.085 4.340 0.001 0.000 0.278 256 L C 1.389 178.230 176.870 -0.047 0.000 1.092 256 L CA -0.601 54.203 54.840 -0.060 0.000 0.810 256 L CB 0.708 42.739 42.059 -0.046 0.000 1.153 256 L HN 0.341 nan 8.230 nan 0.000 0.439 257 L N 0.000 121.199 121.223 -0.040 0.000 2.949 257 L HA 0.000 4.341 4.340 0.001 0.000 0.249 257 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 257 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502