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 1l2u_1_A DATA FIRST_RESID 11 DATA SEQUENCE AVTNSPVVVA LDYHNRDDAL AFVDKIDPRD CRLKVGKEMF TLFGPQFVRE DATA SEQUENCE LQQRGFDIFL DLKFHDIPNT AAHAVAAAAD LGVWMVNVHA SGGARMMTAA DATA SEQUENCE REALVPFGKD APLLIAVTVL TSMEASDLVD LGMTLSPADY AERLAALTQK DATA SEQUENCE CGLDGVVCSA QEAVRFKQVF GQEFKLVTPG IRPQXXXXXX XXXIMTPEQA DATA SEQUENCE LSAGVDYMVI GRPVTQSVDP AQTLKAINAS LQR 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.494 177.584 -0.149 0.000 1.274 11 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 11 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 12 V N 1.295 121.136 119.914 -0.122 0.000 2.960 12 V HA 0.197 4.317 4.120 0.000 0.000 0.282 12 V C 1.002 177.004 176.094 -0.154 0.000 1.420 12 V CA 2.227 64.451 62.300 -0.127 0.000 1.448 12 V CB 1.202 32.986 31.823 -0.064 0.000 0.886 12 V HN 1.088 nan 8.190 nan 0.000 0.522 13 T N 4.218 118.677 114.554 -0.159 0.000 2.883 13 T HA 0.379 4.730 4.350 0.000 0.000 0.296 13 T C 0.395 175.049 174.700 -0.076 0.000 1.117 13 T CA -0.681 61.343 62.100 -0.127 0.000 1.006 13 T CB 1.571 70.351 68.868 -0.145 0.000 1.191 13 T HN 0.665 nan 8.240 nan 0.000 0.508 14 N N 1.221 119.891 118.700 -0.051 0.000 2.280 14 N HA 0.126 4.866 4.740 0.000 0.000 0.192 14 N C 0.316 175.819 175.510 -0.012 0.000 1.109 14 N CA -0.023 53.013 53.050 -0.023 0.000 0.855 14 N CB 0.702 39.177 38.487 -0.021 0.000 0.974 14 N HN 0.520 nan 8.380 nan 0.000 0.482 15 S N 1.895 117.585 115.700 -0.016 0.000 2.580 15 S HA 0.240 4.710 4.470 0.000 0.000 0.274 15 S C -1.739 172.886 174.600 0.042 0.000 1.329 15 S CA -1.131 57.074 58.200 0.008 0.000 1.036 15 S CB 1.154 64.361 63.200 0.011 0.000 0.919 15 S HN 0.072 nan 8.310 nan 0.000 0.515 16 P HA 0.181 nan 4.420 nan 0.000 0.261 16 P C -0.555 176.840 177.300 0.159 0.000 1.352 16 P CA -0.024 63.137 63.100 0.102 0.000 0.891 16 P CB -0.032 31.662 31.700 -0.010 0.000 1.383 17 V N 1.066 121.049 119.914 0.115 0.000 2.465 17 V HA 0.198 4.318 4.120 0.000 0.000 0.279 17 V C 0.349 176.524 176.094 0.135 0.000 1.045 17 V CA -0.427 61.946 62.300 0.121 0.000 0.938 17 V CB 1.910 33.790 31.823 0.095 0.000 0.986 17 V HN -0.169 nan 8.190 nan 0.000 0.467 18 V N 5.653 125.668 119.914 0.168 0.000 2.380 18 V HA 0.356 4.477 4.120 0.000 0.000 0.286 18 V C -0.152 176.051 176.094 0.183 0.000 1.015 18 V CA -0.638 61.777 62.300 0.191 0.000 0.834 18 V CB 1.615 33.601 31.823 0.272 0.000 1.009 18 V HN 0.576 nan 8.190 nan 0.000 0.428 19 V N 4.002 124.023 119.914 0.178 0.000 2.498 19 V HA 0.579 4.699 4.120 0.000 0.000 0.279 19 V C 0.883 177.053 176.094 0.127 0.000 1.048 19 V CA -0.257 62.140 62.300 0.163 0.000 0.967 19 V CB 1.647 33.622 31.823 0.254 0.000 0.988 19 V HN 0.983 nan 8.190 nan 0.000 0.473 20 A N 6.859 129.714 122.820 0.058 0.000 2.350 20 A HA 0.552 4.872 4.320 0.000 0.000 0.293 20 A C -0.187 177.373 177.584 -0.041 0.000 1.231 20 A CA -0.299 51.744 52.037 0.010 0.000 0.883 20 A CB -0.271 18.713 19.000 -0.026 0.000 1.133 20 A HN 0.828 nan 8.150 nan 0.000 0.533 21 L N 3.274 124.524 121.223 0.045 0.000 2.295 21 L HA 0.292 4.632 4.340 0.000 0.000 0.288 21 L C -0.484 176.420 176.870 0.056 0.000 1.079 21 L CA -0.191 54.723 54.840 0.123 0.000 0.830 21 L CB 0.610 42.862 42.059 0.322 0.000 1.200 21 L HN 0.586 nan 8.230 nan 0.000 0.438 22 D N 2.487 122.786 120.400 -0.167 0.000 2.945 22 D HA 0.182 4.822 4.640 0.000 0.000 0.366 22 D C -0.546 175.681 176.300 -0.121 0.000 1.352 22 D CA -0.138 53.797 54.000 -0.108 0.000 0.810 22 D CB 0.305 41.019 40.800 -0.144 0.000 1.170 22 D HN 0.183 nan 8.370 nan 0.000 0.461 23 Y N 0.240 120.570 120.300 0.050 0.000 2.307 23 Y HA 0.136 4.686 4.550 0.000 0.000 0.324 23 Y C 1.977 177.962 175.900 0.142 0.000 1.238 23 Y CA -0.254 57.887 58.100 0.069 0.000 1.280 23 Y CB 1.284 39.769 38.460 0.041 0.000 1.248 23 Y HN 0.162 nan 8.280 nan 0.000 0.508 24 H N 1.290 120.486 119.070 0.210 0.000 2.497 24 H HA 0.027 4.583 4.556 0.000 0.000 0.282 24 H C -0.338 175.165 175.328 0.291 0.000 1.003 24 H CA 0.692 56.840 56.048 0.165 0.000 1.307 24 H CB 0.454 30.262 29.762 0.077 0.000 1.437 24 H HN 0.708 nan 8.280 nan 0.000 0.544 25 N N 0.300 119.162 118.700 0.269 0.000 2.408 25 N HA 0.107 4.847 4.740 0.000 0.000 0.280 25 N C 0.948 176.356 175.510 -0.169 0.000 1.002 25 N CA -0.466 52.641 53.050 0.096 0.000 0.907 25 N CB 1.333 39.873 38.487 0.087 0.000 1.161 25 N HN -0.028 nan 8.380 nan 0.000 0.488 26 R N 1.867 122.017 120.500 -0.583 0.000 2.081 26 R HA -0.109 4.231 4.340 0.000 0.000 0.235 26 R C 0.265 176.327 176.300 -0.397 0.000 1.131 26 R CA 1.473 57.067 56.100 -0.844 0.000 0.960 26 R CB -0.004 29.597 30.300 -1.164 0.000 0.856 26 R HN 0.713 nan 8.270 nan 0.000 0.436 27 D N 0.506 120.744 120.400 -0.271 0.000 2.149 27 D HA -0.146 4.494 4.640 0.000 0.000 0.198 27 D C 1.318 177.519 176.300 -0.164 0.000 0.990 27 D CA 1.235 55.136 54.000 -0.164 0.000 0.839 27 D CB -0.205 40.531 40.800 -0.105 0.000 0.948 27 D HN 0.225 nan 8.370 nan 0.000 0.460 28 D N 0.384 120.665 120.400 -0.199 0.000 2.149 28 D HA -0.045 4.595 4.640 0.000 0.000 0.201 28 D C 2.038 178.002 176.300 -0.559 0.000 0.972 28 D CA 1.075 54.922 54.000 -0.255 0.000 0.835 28 D CB -0.362 40.355 40.800 -0.138 0.000 0.966 28 D HN 0.125 nan 8.370 nan 0.000 0.476 29 A N 0.846 123.237 122.820 -0.716 0.000 1.877 29 A HA -0.129 4.192 4.320 0.000 0.000 0.216 29 A C 2.322 179.779 177.584 -0.212 0.000 1.186 29 A CA 1.039 52.592 52.037 -0.806 0.000 0.620 29 A CB -0.874 17.968 19.000 -0.263 0.000 0.822 29 A HN 0.210 nan 8.150 nan 0.000 0.443 30 L N -0.779 120.389 121.223 -0.093 0.000 2.141 30 L HA -0.164 4.176 4.340 0.000 0.000 0.209 30 L C 3.063 179.895 176.870 -0.064 0.000 1.094 30 L CA 0.823 55.639 54.840 -0.040 0.000 0.763 30 L CB -0.721 41.328 42.059 -0.017 0.000 0.908 30 L HN 0.447 nan 8.230 nan 0.000 0.437 31 A N 0.845 123.620 122.820 -0.074 0.000 1.849 31 A HA -0.314 4.006 4.320 0.000 0.000 0.217 31 A C 2.200 179.780 177.584 -0.007 0.000 1.202 31 A CA 2.035 54.049 52.037 -0.038 0.000 0.629 31 A CB -1.116 17.867 19.000 -0.029 0.000 0.834 31 A HN 0.418 nan 8.150 nan 0.000 0.447 32 F N 0.928 120.812 119.950 -0.111 0.000 2.085 32 F HA -0.251 4.276 4.527 0.000 0.000 0.299 32 F C 2.164 177.940 175.800 -0.040 0.000 1.096 32 F CA 2.296 60.272 58.000 -0.040 0.000 1.227 32 F CB -0.766 38.242 39.000 0.013 0.000 0.983 32 F HN 0.033 nan 8.300 nan 0.000 0.482 33 V N 1.109 120.855 119.914 -0.279 0.000 2.255 33 V HA -0.352 3.768 4.120 0.000 0.000 0.247 33 V C 2.153 178.078 176.094 -0.282 0.000 1.051 33 V CA 2.440 64.484 62.300 -0.426 0.000 1.018 33 V CB -0.818 30.853 31.823 -0.253 0.000 0.641 33 V HN 0.364 nan 8.190 nan 0.000 0.445 34 D N -0.087 120.223 120.400 -0.150 0.000 2.265 34 D HA -0.156 4.484 4.640 0.000 0.000 0.208 34 D C 2.030 178.275 176.300 -0.092 0.000 0.977 34 D CA 1.023 54.975 54.000 -0.080 0.000 0.871 34 D CB -0.222 40.548 40.800 -0.050 0.000 0.925 34 D HN 0.525 nan 8.370 nan 0.000 0.485 35 K N 0.217 120.524 120.400 -0.156 0.000 2.486 35 K HA 0.100 4.420 4.320 0.000 0.000 0.194 35 K C 1.305 177.820 176.600 -0.141 0.000 1.033 35 K CA 0.277 56.491 56.287 -0.123 0.000 1.004 35 K CB 0.437 32.881 32.500 -0.093 0.000 0.798 35 K HN 0.334 nan 8.250 nan 0.000 0.495 36 I N -3.089 117.369 120.570 -0.186 0.000 3.445 36 I HA 0.484 4.654 4.170 0.000 0.000 0.303 36 I C -1.320 174.844 176.117 0.078 0.000 1.129 36 I CA -1.262 59.983 61.300 -0.090 0.000 0.989 36 I CB 1.910 39.792 38.000 -0.196 0.000 1.314 36 I HN -0.296 nan 8.210 nan 0.000 0.488 37 D N 0.090 120.549 120.400 0.098 0.000 2.780 37 D HA 0.469 5.110 4.640 0.000 0.000 0.242 37 D C -2.200 173.912 176.300 -0.313 0.000 1.135 37 D CA -2.002 51.972 54.000 -0.043 0.000 0.859 37 D CB 2.664 43.410 40.800 -0.089 0.000 1.530 37 D HN 0.203 nan 8.370 nan 0.000 0.493 38 P HA -0.197 nan 4.420 nan 0.000 0.217 38 P C 0.980 177.960 177.300 -0.533 0.000 1.148 38 P CA 1.311 63.595 63.100 -1.361 0.000 0.834 38 P CB 0.017 31.059 31.700 -1.097 0.000 0.783 39 R N -0.574 119.730 120.500 -0.328 0.000 2.115 39 R HA -0.086 4.254 4.340 0.000 0.000 0.230 39 R C 1.391 177.618 176.300 -0.123 0.000 1.111 39 R CA 1.711 57.697 56.100 -0.190 0.000 0.976 39 R CB -1.154 29.064 30.300 -0.136 0.000 0.870 39 R HN 0.097 nan 8.270 nan 0.000 0.445 40 D N 0.514 120.859 120.400 -0.092 0.000 2.194 40 D HA 0.013 4.653 4.640 0.000 0.000 0.204 40 D C 0.987 177.300 176.300 0.022 0.000 0.964 40 D CA 1.209 55.198 54.000 -0.019 0.000 0.846 40 D CB 0.216 41.022 40.800 0.010 0.000 0.962 40 D HN 0.506 nan 8.370 nan 0.000 0.490 41 C N -1.787 117.543 119.300 0.050 0.000 3.284 41 C HA 0.701 5.162 4.460 0.000 0.000 0.348 41 C C -0.639 174.420 174.990 0.115 0.000 1.448 41 C CA -1.314 57.763 59.018 0.098 0.000 1.223 41 C CB 1.886 29.727 27.740 0.170 0.000 1.588 41 C HN -0.060 nan 8.230 nan 0.000 0.451 42 R N 0.029 120.581 120.500 0.088 0.000 2.856 42 R HA 0.886 5.226 4.340 0.000 0.000 0.258 42 R C -1.274 175.130 176.300 0.173 0.000 1.066 42 R CA -0.706 55.437 56.100 0.072 0.000 1.045 42 R CB 1.449 31.612 30.300 -0.228 0.000 1.178 42 R HN 0.702 nan 8.270 nan 0.000 0.499 43 L N 1.059 122.385 121.223 0.171 0.000 2.346 43 L HA 0.524 4.864 4.340 0.000 0.000 0.274 43 L C -0.383 176.600 176.870 0.188 0.000 1.007 43 L CA -0.767 54.151 54.840 0.130 0.000 0.818 43 L CB 1.859 43.905 42.059 -0.022 0.000 1.284 43 L HN 0.370 nan 8.230 nan 0.000 0.424 44 K N 2.250 122.750 120.400 0.167 0.000 2.307 44 K HA 0.552 4.872 4.320 0.000 0.000 0.263 44 K C -1.331 175.288 176.600 0.030 0.000 0.973 44 K CA -0.552 55.796 56.287 0.103 0.000 0.846 44 K CB 1.795 34.336 32.500 0.069 0.000 1.100 44 K HN 0.380 nan 8.250 nan 0.000 0.438 45 V N 3.887 123.801 119.914 -0.001 0.000 2.383 45 V HA 0.406 4.526 4.120 0.000 0.000 0.275 45 V C 0.800 176.849 176.094 -0.074 0.000 1.036 45 V CA -0.493 61.842 62.300 0.059 0.000 0.889 45 V CB 1.067 32.991 31.823 0.169 0.000 0.985 45 V HN 0.976 nan 8.190 nan 0.000 0.459 46 G N 3.367 112.147 108.800 -0.034 0.000 2.828 46 G HA2 0.397 4.357 3.960 0.000 0.000 0.244 46 G HA3 0.397 4.357 3.960 0.000 0.000 0.244 46 G C 0.484 175.377 174.900 -0.011 0.000 1.365 46 G CA -0.528 44.510 45.100 -0.103 0.000 1.041 46 G HN 0.591 nan 8.290 nan 0.000 0.560 47 K N -0.633 119.751 120.400 -0.027 0.000 2.148 47 K HA -0.018 4.302 4.320 0.000 0.000 0.204 47 K C 2.177 178.813 176.600 0.060 0.000 1.050 47 K CA 1.426 57.732 56.287 0.032 0.000 0.942 47 K CB 0.024 32.531 32.500 0.011 0.000 0.724 47 K HN 0.625 nan 8.250 nan 0.000 0.446 48 E N 1.004 121.221 120.200 0.027 0.000 1.997 48 E HA -0.218 4.132 4.350 0.000 0.000 0.201 48 E C 1.871 178.459 176.600 -0.020 0.000 1.011 48 E CA 1.607 58.009 56.400 0.003 0.000 0.847 48 E CB -0.019 29.688 29.700 0.012 0.000 0.787 48 E HN 0.106 nan 8.360 nan 0.000 0.472 49 M N -0.359 119.279 119.600 0.063 0.000 2.260 49 M HA -0.152 4.328 4.480 0.000 0.000 0.261 49 M C 2.227 178.593 176.300 0.110 0.000 1.066 49 M CA 1.227 56.596 55.300 0.115 0.000 1.082 49 M CB -0.387 32.400 32.600 0.312 0.000 1.388 49 M HN 0.259 nan 8.290 nan 0.000 0.419 50 F N 0.945 120.909 119.950 0.022 0.000 2.234 50 F HA -0.109 4.418 4.527 0.000 0.000 0.296 50 F C 2.324 178.103 175.800 -0.035 0.000 1.089 50 F CA 1.340 59.369 58.000 0.049 0.000 1.343 50 F CB -0.034 39.002 39.000 0.060 0.000 1.040 50 F HN 0.025 nan 8.300 nan 0.000 0.498 51 T N 1.260 115.832 114.554 0.030 0.000 2.777 51 T HA -0.136 4.214 4.350 0.000 0.000 0.266 51 T C 2.094 176.623 174.700 -0.284 0.000 1.040 51 T CA 1.580 63.633 62.100 -0.078 0.000 1.141 51 T CB -0.445 68.402 68.868 -0.035 0.000 0.868 51 T HN 0.186 nan 8.240 nan 0.000 0.444 52 L N -0.675 120.240 121.223 -0.513 0.000 2.027 52 L HA 0.036 4.376 4.340 0.000 0.000 0.206 52 L C 1.750 178.071 176.870 -0.915 0.000 1.074 52 L CA 1.629 55.865 54.840 -1.006 0.000 0.745 52 L CB -0.359 40.516 42.059 -1.974 0.000 0.898 52 L HN 0.286 nan 8.230 nan 0.000 0.433 53 F N -1.225 118.588 119.950 -0.227 0.000 2.746 53 F HA 0.420 4.947 4.527 0.000 0.000 0.320 53 F C 1.325 176.988 175.800 -0.228 0.000 1.097 53 F CA -0.016 57.846 58.000 -0.229 0.000 1.195 53 F CB 0.307 39.096 39.000 -0.353 0.000 1.056 53 F HN 0.099 nan 8.300 nan 0.000 0.562 54 G N 2.176 110.751 108.800 -0.375 0.000 2.877 54 G HA2 -0.239 3.721 3.960 0.000 0.000 0.279 54 G HA3 -0.239 3.721 3.960 0.000 0.000 0.279 54 G C -1.849 172.793 174.900 -0.429 0.000 1.431 54 G CA -0.493 44.176 45.100 -0.719 0.000 0.883 54 G HN 0.055 nan 8.290 nan 0.000 0.547 55 P HA -0.158 nan 4.420 nan 0.000 0.216 55 P C 1.715 179.087 177.300 0.121 0.000 1.150 55 P CA 1.991 65.181 63.100 0.149 0.000 0.843 55 P CB -0.068 31.748 31.700 0.192 0.000 0.787 56 Q N -1.361 118.479 119.800 0.066 0.000 2.217 56 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 56 Q C 1.917 178.000 176.000 0.138 0.000 0.988 56 Q CA 1.447 57.301 55.803 0.085 0.000 0.878 56 Q CB -1.088 27.689 28.738 0.066 0.000 0.909 56 Q HN 0.296 nan 8.270 nan 0.000 0.424 57 F N -0.817 119.147 119.950 0.023 0.000 2.512 57 F HA 0.023 4.550 4.527 0.000 0.000 0.296 57 F C 1.545 177.380 175.800 0.059 0.000 1.110 57 F CA 0.227 58.242 58.000 0.025 0.000 1.446 57 F CB 0.104 39.136 39.000 0.053 0.000 1.092 57 F HN -0.162 nan 8.300 nan 0.000 0.554 58 V N 1.243 121.172 119.914 0.025 0.000 2.270 58 V HA -0.254 3.866 4.120 0.000 0.000 0.245 58 V C 2.500 178.555 176.094 -0.065 0.000 1.043 58 V CA 2.031 64.316 62.300 -0.026 0.000 1.014 58 V CB -0.591 31.331 31.823 0.164 0.000 0.645 58 V HN 0.214 nan 8.190 nan 0.000 0.447 59 R N -0.050 120.453 120.500 0.006 0.000 2.174 59 R HA -0.260 4.080 4.340 0.000 0.000 0.253 59 R C 2.160 178.430 176.300 -0.051 0.000 1.165 59 R CA 1.986 58.086 56.100 -0.000 0.000 0.984 59 R CB -0.424 29.894 30.300 0.029 0.000 0.873 59 R HN 0.675 nan 8.270 nan 0.000 0.456 60 E N 0.534 120.661 120.200 -0.120 0.000 2.072 60 E HA -0.147 4.203 4.350 0.000 0.000 0.191 60 E C 2.138 178.639 176.600 -0.164 0.000 0.985 60 E CA 0.982 57.302 56.400 -0.135 0.000 0.801 60 E CB -0.111 29.503 29.700 -0.143 0.000 0.750 60 E HN 0.322 nan 8.360 nan 0.000 0.452 61 L N 0.800 121.850 121.223 -0.289 0.000 2.056 61 L HA -0.197 4.143 4.340 0.000 0.000 0.207 61 L C 2.522 179.388 176.870 -0.006 0.000 1.078 61 L CA 1.171 55.886 54.840 -0.209 0.000 0.749 61 L CB -0.391 41.467 42.059 -0.335 0.000 0.901 61 L HN 0.124 nan 8.230 nan 0.000 0.433 62 Q N -0.518 119.276 119.800 -0.011 0.000 2.224 62 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 62 Q C 2.091 178.113 176.000 0.037 0.000 0.970 62 Q CA 0.889 56.719 55.803 0.045 0.000 0.865 62 Q CB 0.061 28.824 28.738 0.043 0.000 0.922 62 Q HN 0.516 nan 8.270 nan 0.000 0.445 63 Q N 0.047 119.856 119.800 0.015 0.000 2.432 63 Q HA -0.007 4.333 4.340 0.000 0.000 0.205 63 Q C 0.914 176.926 176.000 0.019 0.000 0.945 63 Q CA 0.512 56.323 55.803 0.013 0.000 0.924 63 Q CB 0.369 29.109 28.738 0.004 0.000 1.016 63 Q HN 0.299 nan 8.270 nan 0.000 0.503 64 R N -0.722 119.808 120.500 0.049 0.000 2.391 64 R HA 0.139 4.479 4.340 0.000 0.000 0.249 64 R C 1.029 177.372 176.300 0.073 0.000 0.957 64 R CA 0.506 56.654 56.100 0.079 0.000 1.093 64 R CB 0.409 30.787 30.300 0.129 0.000 1.156 64 R HN 0.254 nan 8.270 nan 0.000 0.526 65 G N 0.502 109.316 108.800 0.023 0.000 2.199 65 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 65 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 65 G C 0.124 174.947 174.900 -0.128 0.000 0.982 65 G CA -0.367 44.686 45.100 -0.078 0.000 0.632 65 G HN 0.235 nan 8.290 nan 0.000 0.529 66 F N 1.707 121.613 119.950 -0.072 0.000 2.450 66 F HA 0.470 4.997 4.527 0.000 0.000 0.339 66 F C 0.791 176.547 175.800 -0.074 0.000 1.146 66 F CA -0.120 57.830 58.000 -0.082 0.000 1.267 66 F CB 0.594 39.551 39.000 -0.073 0.000 1.178 66 F HN -0.095 nan 8.300 nan 0.000 0.585 67 D N 2.226 122.671 120.400 0.074 0.000 2.277 67 D HA 0.346 4.986 4.640 0.000 0.000 0.249 67 D C -0.567 175.813 176.300 0.134 0.000 1.134 67 D CA 0.044 54.042 54.000 -0.003 0.000 0.863 67 D CB 1.080 41.643 40.800 -0.395 0.000 1.143 67 D HN 0.084 nan 8.370 nan 0.000 0.458 68 I N 2.684 123.399 120.570 0.241 0.000 2.441 68 I HA 0.204 4.374 4.170 0.000 0.000 0.295 68 I C -0.518 175.866 176.117 0.445 0.000 0.994 68 I CA -0.836 60.627 61.300 0.271 0.000 1.144 68 I CB 1.256 39.356 38.000 0.166 0.000 1.314 68 I HN 0.156 nan 8.210 nan 0.000 0.445 69 F N 7.925 128.026 119.950 0.252 0.000 2.377 69 F HA 0.384 4.911 4.527 0.000 0.000 0.360 69 F C -0.408 175.402 175.800 0.015 0.000 1.147 69 F CA -1.397 56.681 58.000 0.129 0.000 1.170 69 F CB 0.414 39.495 39.000 0.136 0.000 1.339 69 F HN 0.212 nan 8.300 nan 0.000 0.552 70 L N 6.427 127.690 121.223 0.068 0.000 2.536 70 L HA 0.165 4.505 4.340 0.000 0.000 0.282 70 L C -0.224 176.378 176.870 -0.447 0.000 1.147 70 L CA 0.303 55.035 54.840 -0.180 0.000 0.936 70 L CB -0.470 41.506 42.059 -0.138 0.000 1.279 70 L HN 0.500 nan 8.230 nan 0.000 0.461 71 D N 4.315 124.297 120.400 -0.697 0.000 2.639 71 D HA 0.162 4.802 4.640 0.000 0.000 0.233 71 D C 0.639 176.621 176.300 -0.531 0.000 1.161 71 D CA 0.123 53.621 54.000 -0.838 0.000 1.003 71 D CB 0.107 40.290 40.800 -1.028 0.000 1.034 71 D HN 0.587 nan 8.370 nan 0.000 0.514 72 L N 1.579 122.439 121.223 -0.606 0.000 2.693 72 L HA 0.167 4.507 4.340 0.000 0.000 0.235 72 L C 0.584 177.163 176.870 -0.484 0.000 1.127 72 L CA -0.339 54.170 54.840 -0.551 0.000 0.914 72 L CB -0.132 41.500 42.059 -0.711 0.000 1.193 72 L HN 0.193 nan 8.230 nan 0.000 0.502 73 K N 1.207 121.306 120.400 -0.501 0.000 4.116 73 K HA -0.215 4.105 4.320 0.000 0.000 0.277 73 K C -0.545 176.016 176.600 -0.066 0.000 0.835 73 K CA 0.474 56.561 56.287 -0.334 0.000 0.740 73 K CB -2.233 30.066 32.500 -0.336 0.000 1.714 73 K HN 0.150 nan 8.250 nan 0.000 0.433 74 F N 1.437 121.407 119.950 0.033 0.000 2.593 74 F HA -0.063 4.464 4.527 0.000 0.000 0.393 74 F C 1.474 177.392 175.800 0.196 0.000 1.037 74 F CA -0.064 57.987 58.000 0.085 0.000 1.195 74 F CB 0.124 39.140 39.000 0.027 0.000 1.034 74 F HN 0.344 nan 8.300 nan 0.000 0.552 75 H N 3.988 123.232 119.070 0.290 0.000 2.953 75 H HA 0.369 4.925 4.556 0.000 0.000 0.290 75 H C -1.277 174.110 175.328 0.099 0.000 1.113 75 H CA -0.892 55.259 56.048 0.171 0.000 1.454 75 H CB 0.492 30.307 29.762 0.088 0.000 1.525 75 H HN 0.693 nan 8.280 nan 0.000 0.505 76 D N 2.720 123.321 120.400 0.335 0.000 2.779 76 D HA 0.134 4.774 4.640 0.000 0.000 0.331 76 D C 0.027 176.398 176.300 0.119 0.000 1.331 76 D CA -0.503 53.579 54.000 0.137 0.000 0.866 76 D CB 2.087 42.934 40.800 0.079 0.000 1.409 76 D HN 0.499 nan 8.370 nan 0.000 0.486 77 I N -1.330 119.273 120.570 0.056 0.000 2.836 77 I HA 0.260 4.430 4.170 0.000 0.000 0.285 77 I C -1.726 174.403 176.117 0.020 0.000 1.174 77 I CA -1.058 60.266 61.300 0.040 0.000 1.405 77 I CB 0.456 38.469 38.000 0.021 0.000 1.385 77 I HN 0.144 nan 8.210 nan 0.000 0.594 78 P HA -0.213 nan 4.420 nan 0.000 0.214 78 P C 1.221 178.478 177.300 -0.072 0.000 1.169 78 P CA 1.726 64.816 63.100 -0.017 0.000 0.908 78 P CB -0.102 31.589 31.700 -0.014 0.000 0.791 79 N N -1.490 117.154 118.700 -0.093 0.000 2.149 79 N HA -0.123 4.617 4.740 0.000 0.000 0.188 79 N C 1.528 176.847 175.510 -0.318 0.000 1.019 79 N CA 1.679 54.603 53.050 -0.211 0.000 0.857 79 N CB -0.272 38.136 38.487 -0.132 0.000 0.997 79 N HN 0.162 nan 8.380 nan 0.000 0.426 80 T N 0.641 115.127 114.554 -0.114 0.000 2.732 80 T HA 0.020 4.370 4.350 0.000 0.000 0.261 80 T C 1.988 176.631 174.700 -0.094 0.000 1.040 80 T CA 1.139 63.217 62.100 -0.036 0.000 1.145 80 T CB -0.334 68.537 68.868 0.005 0.000 0.866 80 T HN 0.330 nan 8.240 nan 0.000 0.427 81 A N 1.635 124.404 122.820 -0.085 0.000 1.908 81 A HA 0.040 4.360 4.320 0.000 0.000 0.218 81 A C 2.622 180.138 177.584 -0.113 0.000 1.181 81 A CA 2.041 54.024 52.037 -0.090 0.000 0.627 81 A CB -1.182 17.838 19.000 0.033 0.000 0.818 81 A HN 0.510 nan 8.150 nan 0.000 0.445 82 A N -0.917 121.831 122.820 -0.119 0.000 1.865 82 A HA -0.248 4.072 4.320 0.000 0.000 0.217 82 A C 2.076 179.598 177.584 -0.104 0.000 1.191 82 A CA 1.891 53.850 52.037 -0.129 0.000 0.623 82 A CB -0.997 17.878 19.000 -0.209 0.000 0.826 82 A HN 0.639 nan 8.150 nan 0.000 0.444 83 H N -0.368 118.663 119.070 -0.064 0.000 2.352 83 H HA -0.046 4.510 4.556 0.000 0.000 0.299 83 H C 2.541 177.787 175.328 -0.136 0.000 1.097 83 H CA 1.436 57.442 56.048 -0.070 0.000 1.311 83 H CB -0.737 28.985 29.762 -0.065 0.000 1.377 83 H HN 0.522 nan 8.280 nan 0.000 0.504 84 A N 0.426 123.146 122.820 -0.168 0.000 1.898 84 A HA -0.083 4.237 4.320 0.000 0.000 0.216 84 A C 2.867 180.280 177.584 -0.285 0.000 1.181 84 A CA 1.463 53.218 52.037 -0.470 0.000 0.620 84 A CB -0.792 17.443 19.000 -1.275 0.000 0.819 84 A HN 0.222 nan 8.150 nan 0.000 0.442 85 V N -0.073 119.762 119.914 -0.132 0.000 2.343 85 V HA -0.251 3.870 4.120 0.000 0.000 0.247 85 V C 3.072 179.142 176.094 -0.040 0.000 1.051 85 V CA 1.928 64.260 62.300 0.055 0.000 1.036 85 V CB -1.174 30.688 31.823 0.065 0.000 0.654 85 V HN 0.613 nan 8.190 nan 0.000 0.451 86 A N -0.047 122.757 122.820 -0.027 0.000 1.908 86 A HA -0.166 4.154 4.320 0.000 0.000 0.218 86 A C 2.414 179.974 177.584 -0.040 0.000 1.181 86 A CA 2.245 54.266 52.037 -0.026 0.000 0.627 86 A CB -0.792 18.318 19.000 0.184 0.000 0.818 86 A HN 0.585 nan 8.150 nan 0.000 0.445 87 A N -0.245 122.587 122.820 0.019 0.000 1.898 87 A HA 0.192 4.513 4.320 0.000 0.000 0.216 87 A C 2.502 180.107 177.584 0.035 0.000 1.181 87 A CA 1.970 54.033 52.037 0.044 0.000 0.620 87 A CB -1.014 18.011 19.000 0.042 0.000 0.819 87 A HN 1.097 nan 8.150 nan 0.000 0.442 88 A N -0.037 122.801 122.820 0.030 0.000 1.940 88 A HA 0.092 4.412 4.320 0.000 0.000 0.219 88 A C 2.484 180.039 177.584 -0.050 0.000 1.176 88 A CA 2.256 54.319 52.037 0.042 0.000 0.631 88 A CB -0.964 18.101 19.000 0.108 0.000 0.814 88 A HN 1.031 nan 8.150 nan 0.000 0.446 89 A N -0.594 122.101 122.820 -0.208 0.000 1.873 89 A HA -0.175 4.145 4.320 0.000 0.000 0.215 89 A C 1.947 179.408 177.584 -0.206 0.000 1.186 89 A CA 1.754 53.545 52.037 -0.409 0.000 0.616 89 A CB -0.620 17.684 19.000 -1.159 0.000 0.823 89 A HN 0.450 nan 8.150 nan 0.000 0.442 90 D N -0.190 120.166 120.400 -0.073 0.000 2.182 90 D HA -0.124 4.516 4.640 0.000 0.000 0.201 90 D C 1.772 178.134 176.300 0.103 0.000 0.986 90 D CA 0.687 54.774 54.000 0.145 0.000 0.847 90 D CB -0.183 40.734 40.800 0.194 0.000 0.942 90 D HN 0.366 nan 8.370 nan 0.000 0.467 91 L N 0.129 121.398 121.223 0.076 0.000 2.349 91 L HA -0.112 4.228 4.340 0.000 0.000 0.220 91 L C 1.075 177.994 176.870 0.081 0.000 1.130 91 L CA 1.287 56.182 54.840 0.090 0.000 0.791 91 L CB -0.492 41.633 42.059 0.111 0.000 0.918 91 L HN 0.226 nan 8.230 nan 0.000 0.444 92 G N 0.460 109.297 108.800 0.062 0.000 2.225 92 G HA2 -0.253 3.708 3.960 0.000 0.000 0.264 92 G HA3 -0.253 3.708 3.960 0.000 0.000 0.264 92 G C 0.208 175.157 174.900 0.081 0.000 1.060 92 G CA 0.435 45.576 45.100 0.069 0.000 0.833 92 G HN 0.451 nan 8.290 nan 0.000 0.498 93 V N -3.480 116.476 119.914 0.070 0.000 3.036 93 V HA 0.776 4.896 4.120 0.000 0.000 0.308 93 V C 1.410 177.589 176.094 0.140 0.000 1.070 93 V CA 0.095 62.466 62.300 0.117 0.000 1.056 93 V CB 1.396 33.279 31.823 0.100 0.000 1.084 93 V HN 0.619 nan 8.190 nan 0.000 0.471 94 W N 3.107 124.404 121.300 -0.006 0.000 2.481 94 W HA 0.315 4.975 4.660 0.000 0.000 0.293 94 W C 0.718 177.188 176.519 -0.082 0.000 1.201 94 W CA 0.832 58.151 57.345 -0.042 0.000 1.328 94 W CB 0.270 29.702 29.460 -0.046 0.000 1.112 94 W HN 0.662 nan 8.180 nan 0.000 0.546 95 M N 1.031 120.457 119.600 -0.291 0.000 2.518 95 M HA 0.502 4.982 4.480 0.000 0.000 0.300 95 M C -1.994 174.261 176.300 -0.075 0.000 1.175 95 M CA -0.831 54.161 55.300 -0.514 0.000 0.890 95 M CB 2.125 34.083 32.600 -1.070 0.000 1.710 95 M HN -0.310 nan 8.290 nan 0.000 0.453 96 V N 4.778 124.621 119.914 -0.119 0.000 2.808 96 V HA 0.661 4.781 4.120 0.000 0.000 0.308 96 V C -1.647 174.398 176.094 -0.081 0.000 1.099 96 V CA -0.500 61.766 62.300 -0.057 0.000 0.920 96 V CB 2.348 34.128 31.823 -0.071 0.000 1.014 96 V HN 1.072 nan 8.190 nan 0.000 0.425 97 N N 4.914 123.545 118.700 -0.115 0.000 2.457 97 N HA 0.805 5.545 4.740 0.000 0.000 0.290 97 N C -0.665 174.705 175.510 -0.234 0.000 1.232 97 N CA -0.477 52.489 53.050 -0.140 0.000 0.852 97 N CB 1.931 40.380 38.487 -0.063 0.000 1.313 97 N HN 0.746 nan 8.380 nan 0.000 0.522 98 V N -4.005 115.821 119.914 -0.148 0.000 3.141 98 V HA 0.580 4.700 4.120 0.000 0.000 0.312 98 V C -0.806 175.217 176.094 -0.119 0.000 1.157 98 V CA -0.990 61.272 62.300 -0.063 0.000 1.041 98 V CB 1.239 33.081 31.823 0.033 0.000 1.071 98 V HN 0.800 nan 8.190 nan 0.000 0.441 99 H N 0.743 119.757 119.070 -0.093 0.000 2.562 99 H HA 0.684 5.240 4.556 0.000 0.000 0.314 99 H C 1.167 176.368 175.328 -0.212 0.000 1.079 99 H CA 0.463 56.408 56.048 -0.172 0.000 1.349 99 H CB 2.065 31.658 29.762 -0.282 0.000 1.432 99 H HN 1.006 nan 8.280 nan 0.000 0.479 100 A N 2.434 125.224 122.820 -0.050 0.000 1.978 100 A HA -0.198 4.122 4.320 0.000 0.000 0.220 100 A C 2.104 179.633 177.584 -0.091 0.000 1.170 100 A CA 1.822 53.814 52.037 -0.076 0.000 0.636 100 A CB -0.568 18.375 19.000 -0.094 0.000 0.810 100 A HN 0.721 nan 8.150 nan 0.000 0.448 101 S N -0.257 115.381 115.700 -0.104 0.000 2.547 101 S HA 0.056 4.527 4.470 0.000 0.000 0.235 101 S C 1.741 176.212 174.600 -0.214 0.000 0.980 101 S CA 0.649 58.793 58.200 -0.094 0.000 0.941 101 S CB -0.629 62.575 63.200 0.005 0.000 0.763 101 S HN 0.697 nan 8.310 nan 0.000 0.532 102 G N 1.417 109.955 108.800 -0.437 0.000 2.509 102 G HA2 0.388 4.348 3.960 0.000 0.000 0.218 102 G HA3 0.388 4.348 3.960 0.000 0.000 0.218 102 G C 0.802 175.691 174.900 -0.018 0.000 1.124 102 G CA 0.127 45.094 45.100 -0.221 0.000 0.776 102 G HN 1.115 nan 8.290 nan 0.000 0.547 103 G N -1.953 106.830 108.800 -0.028 0.000 2.699 103 G HA2 0.280 4.240 3.960 0.000 0.000 0.686 103 G HA3 0.280 4.240 3.960 0.000 0.000 0.686 103 G C 0.861 175.762 174.900 0.001 0.000 1.301 103 G CA 0.108 45.212 45.100 0.006 0.000 0.816 103 G HN 1.081 nan 8.290 nan 0.000 0.595 104 A N 0.521 123.344 122.820 0.005 0.000 1.883 104 A HA -0.058 4.262 4.320 0.000 0.000 0.217 104 A C 2.435 180.021 177.584 0.004 0.000 1.186 104 A CA 2.416 54.454 52.037 0.002 0.000 0.624 104 A CB -0.396 18.606 19.000 0.004 0.000 0.822 104 A HN 0.913 nan 8.150 nan 0.000 0.444 105 R N -1.378 119.127 120.500 0.009 0.000 2.105 105 R HA -0.101 4.239 4.340 0.000 0.000 0.239 105 R C 2.330 178.633 176.300 0.006 0.000 1.135 105 R CA 1.737 57.842 56.100 0.007 0.000 0.967 105 R CB -0.339 29.968 30.300 0.010 0.000 0.861 105 R HN 0.706 nan 8.270 nan 0.000 0.442 106 M N -0.277 119.330 119.600 0.012 0.000 2.123 106 M HA -0.137 4.343 4.480 0.000 0.000 0.263 106 M C 2.004 178.311 176.300 0.010 0.000 1.069 106 M CA 1.613 56.923 55.300 0.016 0.000 1.133 106 M CB 0.066 32.687 32.600 0.035 0.000 1.356 106 M HN 0.180 nan 8.290 nan 0.000 0.415 107 M N -0.464 119.139 119.600 0.004 0.000 2.108 107 M HA -0.209 4.271 4.480 0.000 0.000 0.261 107 M C 1.928 178.228 176.300 0.001 0.000 1.066 107 M CA 1.962 57.262 55.300 -0.000 0.000 1.107 107 M CB -0.656 31.937 32.600 -0.010 0.000 1.356 107 M HN 0.336 nan 8.290 nan 0.000 0.406 108 T N 0.737 115.291 114.554 0.001 0.000 2.684 108 T HA -0.142 4.209 4.350 0.000 0.000 0.267 108 T C 1.793 176.494 174.700 0.001 0.000 1.036 108 T CA 1.697 63.798 62.100 0.001 0.000 1.148 108 T CB -0.333 68.536 68.868 0.001 0.000 0.863 108 T HN 0.530 nan 8.240 nan 0.000 0.436 109 A N 1.191 124.008 122.820 -0.004 0.000 1.972 109 A HA 0.181 4.501 4.320 0.000 0.000 0.219 109 A C 2.574 180.153 177.584 -0.009 0.000 1.169 109 A CA 1.794 53.823 52.037 -0.014 0.000 0.635 109 A CB -0.992 17.989 19.000 -0.032 0.000 0.810 109 A HN 0.512 nan 8.150 nan 0.000 0.446 110 A N 0.227 123.047 122.820 -0.000 0.000 1.835 110 A HA -0.185 4.136 4.320 0.000 0.000 0.215 110 A C 2.212 179.803 177.584 0.013 0.000 1.199 110 A CA 1.974 54.017 52.037 0.010 0.000 0.615 110 A CB -0.670 18.345 19.000 0.024 0.000 0.838 110 A HN 0.582 nan 8.150 nan 0.000 0.444 111 R N 0.086 120.591 120.500 0.009 0.000 2.115 111 R HA -0.242 4.098 4.340 0.000 0.000 0.239 111 R C 2.034 178.353 176.300 0.032 0.000 1.133 111 R CA 2.317 58.425 56.100 0.014 0.000 0.935 111 R CB -0.527 29.780 30.300 0.011 0.000 0.853 111 R HN 0.689 nan 8.270 nan 0.000 0.433 112 E N -0.210 120.006 120.200 0.027 0.000 2.160 112 E HA -0.208 4.142 4.350 0.000 0.000 0.195 112 E C 1.951 178.588 176.600 0.062 0.000 0.991 112 E CA 1.031 57.453 56.400 0.036 0.000 0.810 112 E CB -0.169 29.544 29.700 0.021 0.000 0.742 112 E HN 0.571 nan 8.360 nan 0.000 0.466 113 A N 1.131 123.987 122.820 0.060 0.000 1.972 113 A HA -0.134 4.186 4.320 0.000 0.000 0.219 113 A C 2.128 179.838 177.584 0.210 0.000 1.169 113 A CA 0.947 53.047 52.037 0.104 0.000 0.635 113 A CB -0.384 18.653 19.000 0.061 0.000 0.810 113 A HN 0.162 nan 8.150 nan 0.000 0.446 114 L N -0.577 120.737 121.223 0.152 0.000 2.341 114 L HA -0.076 4.264 4.340 0.000 0.000 0.214 114 L C 2.343 179.404 176.870 0.319 0.000 1.115 114 L CA 0.372 55.333 54.840 0.202 0.000 0.820 114 L CB -0.286 41.796 42.059 0.038 0.000 0.944 114 L HN 0.237 nan 8.230 nan 0.000 0.452 115 V N 0.703 120.725 119.914 0.181 0.000 2.324 115 V HA -0.211 3.909 4.120 0.000 0.000 0.250 115 V C -0.212 175.945 176.094 0.105 0.000 1.060 115 V CA 1.889 64.263 62.300 0.123 0.000 1.042 115 V CB -1.770 30.093 31.823 0.068 0.000 0.650 115 V HN 0.390 nan 8.190 nan 0.000 0.450 116 P HA -0.114 nan 4.420 nan 0.000 0.226 116 P C 0.999 178.148 177.300 -0.252 0.000 1.146 116 P CA 1.238 64.261 63.100 -0.128 0.000 0.773 116 P CB -0.191 31.352 31.700 -0.263 0.000 0.772 117 F N -1.223 118.737 119.950 0.018 0.000 2.692 117 F HA 0.309 4.837 4.527 0.000 0.000 0.303 117 F C 1.972 177.783 175.800 0.019 0.000 1.114 117 F CA 0.324 58.336 58.000 0.020 0.000 1.361 117 F CB -0.809 38.204 39.000 0.022 0.000 1.063 117 F HN -0.047 nan 8.300 nan 0.000 0.550 118 G N 0.973 109.845 108.800 0.120 0.000 2.632 118 G HA2 -0.459 3.501 3.960 0.000 0.000 0.322 118 G HA3 -0.459 3.501 3.960 0.000 0.000 0.322 118 G C 1.072 176.031 174.900 0.099 0.000 1.326 118 G CA 0.642 45.793 45.100 0.084 0.000 0.986 118 G HN 0.236 nan 8.290 nan 0.000 0.541 119 K N 1.783 122.229 120.400 0.077 0.000 2.505 119 K HA 0.134 4.454 4.320 0.000 0.000 0.192 119 K C 1.769 178.421 176.600 0.087 0.000 1.025 119 K CA 1.367 57.698 56.287 0.072 0.000 1.086 119 K CB -0.401 32.133 32.500 0.058 0.000 0.840 119 K HN 0.494 nan 8.250 nan 0.000 0.514 120 D N 0.281 120.752 120.400 0.119 0.000 2.277 120 D HA -0.056 4.584 4.640 0.000 0.000 0.208 120 D C 0.389 176.765 176.300 0.126 0.000 0.962 120 D CA 0.331 54.415 54.000 0.140 0.000 0.865 120 D CB -0.193 40.720 40.800 0.188 0.000 0.939 120 D HN 0.185 nan 8.370 nan 0.000 0.510 121 A N 3.101 126.005 122.820 0.141 0.000 2.603 121 A HA 0.111 4.431 4.320 0.000 0.000 0.235 121 A C -1.973 175.584 177.584 -0.046 0.000 1.035 121 A CA -0.556 51.502 52.037 0.036 0.000 0.755 121 A CB -0.242 18.801 19.000 0.072 0.000 0.954 121 A HN 0.014 nan 8.150 nan 0.000 0.511 122 P HA 0.230 nan 4.420 nan 0.000 0.272 122 P C -0.382 176.777 177.300 -0.235 0.000 1.240 122 P CA -0.274 62.723 63.100 -0.171 0.000 0.791 122 P CB 0.374 31.969 31.700 -0.174 0.000 0.978 123 L N 1.101 122.079 121.223 -0.409 0.000 2.455 123 L HA 0.067 4.408 4.340 0.000 0.000 0.272 123 L C 0.738 177.404 176.870 -0.339 0.000 1.174 123 L CA -0.232 54.362 54.840 -0.410 0.000 0.869 123 L CB -0.199 41.469 42.059 -0.652 0.000 1.130 123 L HN 0.250 nan 8.230 nan 0.000 0.474 124 L N 5.931 127.013 121.223 -0.235 0.000 2.295 124 L HA 0.489 4.829 4.340 0.000 0.000 0.281 124 L C -0.540 176.215 176.870 -0.191 0.000 1.018 124 L CA -0.056 54.678 54.840 -0.176 0.000 0.841 124 L CB 0.543 42.540 42.059 -0.103 0.000 1.218 124 L HN 0.275 nan 8.230 nan 0.000 0.424 125 I N 4.154 124.591 120.570 -0.220 0.000 2.493 125 I HA 0.638 4.808 4.170 0.000 0.000 0.298 125 I C 0.303 176.312 176.117 -0.180 0.000 0.998 125 I CA -0.780 60.372 61.300 -0.246 0.000 1.137 125 I CB 1.471 39.275 38.000 -0.327 0.000 1.310 125 I HN 0.678 nan 8.210 nan 0.000 0.445 126 A N 6.160 128.871 122.820 -0.182 0.000 2.318 126 A HA 0.685 5.005 4.320 0.000 0.000 0.324 126 A C -0.403 177.082 177.584 -0.166 0.000 1.170 126 A CA -0.545 51.401 52.037 -0.151 0.000 0.810 126 A CB 1.012 19.944 19.000 -0.114 0.000 1.198 126 A HN 0.430 nan 8.150 nan 0.000 0.484 127 V N 2.711 122.497 119.914 -0.213 0.000 2.614 127 V HA 0.278 4.398 4.120 0.000 0.000 0.291 127 V C 1.447 177.464 176.094 -0.128 0.000 1.049 127 V CA 0.737 62.903 62.300 -0.223 0.000 1.038 127 V CB 0.849 32.377 31.823 -0.492 0.000 0.980 127 V HN 1.199 nan 8.190 nan 0.000 0.481 128 T N 2.240 116.748 114.554 -0.076 0.000 3.364 128 T HA 0.234 4.584 4.350 0.000 0.000 0.190 128 T C 0.326 175.000 174.700 -0.043 0.000 0.798 128 T CA -0.033 62.024 62.100 -0.072 0.000 1.773 128 T CB 0.137 68.984 68.868 -0.035 0.000 2.078 128 T HN 0.272 nan 8.240 nan 0.000 0.437 129 V N 3.246 123.152 119.914 -0.013 0.000 2.350 129 V HA 0.409 4.529 4.120 0.000 0.000 0.276 129 V C 0.082 176.215 176.094 0.065 0.000 1.028 129 V CA -0.884 61.453 62.300 0.061 0.000 0.860 129 V CB 0.648 32.534 31.823 0.105 0.000 0.990 129 V HN 0.469 nan 8.190 nan 0.000 0.453 130 L N 4.565 125.845 121.223 0.096 0.000 2.559 130 L HA -0.018 4.322 4.340 0.000 0.000 0.282 130 L C 2.066 178.966 176.870 0.049 0.000 1.232 130 L CA 0.478 55.361 54.840 0.072 0.000 0.885 130 L CB 0.596 42.720 42.059 0.108 0.000 1.131 130 L HN 0.925 nan 8.230 nan 0.000 0.498 131 T N -2.156 112.414 114.554 0.025 0.000 2.792 131 T HA -0.242 4.108 4.350 0.000 0.000 0.268 131 T C 1.587 176.300 174.700 0.021 0.000 1.059 131 T CA 1.585 63.694 62.100 0.015 0.000 1.136 131 T CB -0.397 68.475 68.868 0.006 0.000 0.846 131 T HN 0.790 nan 8.240 nan 0.000 0.489 132 S N 0.217 115.935 115.700 0.030 0.000 2.501 132 S HA 0.295 4.765 4.470 0.000 0.000 0.220 132 S C 0.858 175.479 174.600 0.034 0.000 0.997 132 S CA -0.319 57.897 58.200 0.027 0.000 0.919 132 S CB -0.421 62.794 63.200 0.025 0.000 0.778 132 S HN 0.390 nan 8.310 nan 0.000 0.523 133 M N 2.729 122.358 119.600 0.050 0.000 2.146 133 M HA 0.299 4.779 4.480 0.000 0.000 0.352 133 M C 0.190 176.521 176.300 0.052 0.000 1.343 133 M CA 0.290 55.624 55.300 0.057 0.000 1.115 133 M CB 0.763 33.413 32.600 0.084 0.000 1.657 133 M HN 0.296 nan 8.290 nan 0.000 0.471 134 E N 1.281 121.505 120.200 0.040 0.000 2.312 134 E HA 0.304 4.654 4.350 0.000 0.000 0.259 134 E C 0.690 177.310 176.600 0.034 0.000 1.122 134 E CA -0.182 56.237 56.400 0.033 0.000 0.922 134 E CB 1.386 31.100 29.700 0.022 0.000 1.109 134 E HN 0.799 nan 8.360 nan 0.000 0.442 135 A N 1.518 124.355 122.820 0.028 0.000 1.883 135 A HA -0.224 4.096 4.320 0.000 0.000 0.217 135 A C 2.144 179.736 177.584 0.013 0.000 1.186 135 A CA 2.300 54.351 52.037 0.024 0.000 0.624 135 A CB -0.711 18.301 19.000 0.020 0.000 0.822 135 A HN 0.610 nan 8.150 nan 0.000 0.444 136 S N 1.000 116.707 115.700 0.012 0.000 2.380 136 S HA -0.278 4.192 4.470 0.000 0.000 0.229 136 S C 1.520 176.124 174.600 0.006 0.000 1.050 136 S CA 1.601 59.805 58.200 0.007 0.000 1.100 136 S CB -0.889 62.316 63.200 0.008 0.000 0.984 136 S HN 0.651 nan 8.310 nan 0.000 0.434 137 D N 1.462 121.870 120.400 0.013 0.000 2.190 137 D HA -0.084 4.556 4.640 0.000 0.000 0.200 137 D C 1.753 178.059 176.300 0.010 0.000 0.992 137 D CA 1.010 55.020 54.000 0.015 0.000 0.854 137 D CB -0.247 40.570 40.800 0.028 0.000 0.936 137 D HN 0.371 nan 8.370 nan 0.000 0.462 138 L N 0.314 121.540 121.223 0.005 0.000 2.446 138 L HA -0.044 4.296 4.340 0.000 0.000 0.219 138 L C 2.389 179.237 176.870 -0.037 0.000 1.116 138 L CA -0.018 54.809 54.840 -0.022 0.000 0.844 138 L CB 0.187 42.227 42.059 -0.031 0.000 0.970 138 L HN -0.131 nan 8.230 nan 0.000 0.457 139 V N -0.342 119.559 119.914 -0.021 0.000 2.287 139 V HA -0.317 3.803 4.120 0.000 0.000 0.248 139 V C 2.062 178.142 176.094 -0.022 0.000 1.053 139 V CA 1.969 64.256 62.300 -0.022 0.000 1.027 139 V CB -0.592 31.224 31.823 -0.012 0.000 0.646 139 V HN 0.428 nan 8.190 nan 0.000 0.447 140 D N 0.631 121.022 120.400 -0.015 0.000 2.116 140 D HA -0.154 4.486 4.640 0.000 0.000 0.193 140 D C 2.071 178.360 176.300 -0.018 0.000 0.998 140 D CA 1.419 55.412 54.000 -0.013 0.000 0.836 140 D CB -0.366 40.430 40.800 -0.006 0.000 0.951 140 D HN 0.389 nan 8.370 nan 0.000 0.449 141 L N -0.710 120.498 121.223 -0.024 0.000 2.376 141 L HA 0.091 4.431 4.340 0.000 0.000 0.219 141 L C 1.433 178.277 176.870 -0.044 0.000 1.133 141 L CA 0.717 55.539 54.840 -0.030 0.000 0.816 141 L CB -0.540 41.499 42.059 -0.033 0.000 0.933 141 L HN 0.156 nan 8.230 nan 0.000 0.449 142 G N 0.616 109.386 108.800 -0.050 0.000 2.165 142 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 142 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 142 G C -0.151 174.697 174.900 -0.085 0.000 1.035 142 G CA -0.191 44.877 45.100 -0.053 0.000 0.744 142 G HN 0.161 nan 8.290 nan 0.000 0.501 143 M N 1.053 120.579 119.600 -0.124 0.000 2.144 143 M HA 0.520 5.001 4.480 0.000 0.000 0.356 143 M C 1.764 177.992 176.300 -0.121 0.000 1.217 143 M CA 0.617 55.803 55.300 -0.191 0.000 1.087 143 M CB 1.433 33.812 32.600 -0.368 0.000 1.609 143 M HN 0.455 nan 8.290 nan 0.000 0.467 144 T N 4.208 118.705 114.554 -0.096 0.000 2.857 144 T HA 0.119 4.469 4.350 0.000 0.000 0.266 144 T C 0.517 175.197 174.700 -0.033 0.000 1.048 144 T CA 0.624 62.695 62.100 -0.048 0.000 1.139 144 T CB -0.281 68.570 68.868 -0.029 0.000 0.874 144 T HN 0.563 nan 8.240 nan 0.000 0.455 145 L N 3.276 124.476 121.223 -0.040 0.000 2.417 145 L HA 0.435 4.776 4.340 0.000 0.000 0.268 145 L C 1.035 177.927 176.870 0.037 0.000 1.158 145 L CA -0.914 53.940 54.840 0.022 0.000 0.819 145 L CB 0.580 42.690 42.059 0.085 0.000 1.112 145 L HN 0.244 nan 8.230 nan 0.000 0.458 146 S N 1.422 117.160 115.700 0.063 0.000 2.572 146 S HA 0.127 4.597 4.470 0.000 0.000 0.267 146 S C -1.749 172.928 174.600 0.129 0.000 1.361 146 S CA -0.824 57.420 58.200 0.074 0.000 1.009 146 S CB 0.521 63.761 63.200 0.067 0.000 0.888 146 S HN 0.483 nan 8.310 nan 0.000 0.553 147 P HA -0.173 nan 4.420 nan 0.000 0.214 147 P C 1.812 179.216 177.300 0.174 0.000 1.169 147 P CA 2.289 65.486 63.100 0.162 0.000 0.908 147 P CB -0.478 31.284 31.700 0.102 0.000 0.791 148 A N 0.208 123.101 122.820 0.121 0.000 1.870 148 A HA -0.314 4.006 4.320 0.000 0.000 0.219 148 A C 2.063 179.758 177.584 0.186 0.000 1.224 148 A CA 2.782 54.892 52.037 0.122 0.000 0.650 148 A CB -1.762 17.288 19.000 0.084 0.000 0.836 148 A HN 0.160 nan 8.150 nan 0.000 0.454 149 D N -2.231 118.273 120.400 0.174 0.000 2.178 149 D HA -0.137 4.503 4.640 0.000 0.000 0.201 149 D C 1.667 178.113 176.300 0.243 0.000 0.980 149 D CA 1.561 55.674 54.000 0.188 0.000 0.842 149 D CB -0.387 40.500 40.800 0.145 0.000 0.948 149 D HN 0.631 nan 8.370 nan 0.000 0.472 150 Y N 1.418 121.780 120.300 0.105 0.000 2.286 150 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 150 Y C 2.207 178.181 175.900 0.123 0.000 1.124 150 Y CA 0.808 58.965 58.100 0.095 0.000 1.178 150 Y CB -0.464 38.039 38.460 0.072 0.000 1.010 150 Y HN -0.070 nan 8.280 nan 0.000 0.536 151 A N 0.372 123.243 122.820 0.085 0.000 1.902 151 A HA -0.240 4.080 4.320 0.000 0.000 0.217 151 A C 2.184 179.868 177.584 0.167 0.000 1.181 151 A CA 1.951 54.023 52.037 0.058 0.000 0.623 151 A CB -0.886 18.215 19.000 0.168 0.000 0.818 151 A HN 0.608 nan 8.150 nan 0.000 0.443 152 E N 0.039 120.430 120.200 0.317 0.000 2.051 152 E HA -0.250 4.100 4.350 0.000 0.000 0.192 152 E C 2.162 178.818 176.600 0.094 0.000 0.991 152 E CA 1.547 58.094 56.400 0.245 0.000 0.799 152 E CB -0.288 29.617 29.700 0.342 0.000 0.748 152 E HN 0.567 nan 8.360 nan 0.000 0.449 153 R N -0.317 120.235 120.500 0.087 0.000 2.096 153 R HA -0.185 4.155 4.340 0.000 0.000 0.240 153 R C 2.153 178.433 176.300 -0.033 0.000 1.139 153 R CA 1.681 57.812 56.100 0.051 0.000 0.952 153 R CB -0.338 30.031 30.300 0.115 0.000 0.854 153 R HN 0.283 nan 8.270 nan 0.000 0.436 154 L N 0.521 121.662 121.223 -0.136 0.000 2.056 154 L HA -0.029 4.311 4.340 0.000 0.000 0.207 154 L C 2.498 179.282 176.870 -0.143 0.000 1.078 154 L CA 1.984 56.716 54.840 -0.180 0.000 0.749 154 L CB -0.967 40.902 42.059 -0.317 0.000 0.901 154 L HN 0.322 nan 8.230 nan 0.000 0.433 155 A N -0.672 122.041 122.820 -0.179 0.000 1.892 155 A HA -0.227 4.093 4.320 0.000 0.000 0.218 155 A C 2.467 179.774 177.584 -0.463 0.000 1.188 155 A CA 2.113 53.912 52.037 -0.397 0.000 0.631 155 A CB -0.998 17.469 19.000 -0.888 0.000 0.822 155 A HN 0.420 nan 8.150 nan 0.000 0.447 156 A N -0.839 121.865 122.820 -0.193 0.000 1.930 156 A HA 0.011 4.331 4.320 0.000 0.000 0.217 156 A C 2.127 179.665 177.584 -0.076 0.000 1.175 156 A CA 1.640 53.668 52.037 -0.015 0.000 0.627 156 A CB -0.578 18.497 19.000 0.125 0.000 0.815 156 A HN 0.711 nan 8.150 nan 0.000 0.443 157 L N -0.119 121.067 121.223 -0.062 0.000 2.083 157 L HA -0.120 4.220 4.340 0.000 0.000 0.209 157 L C 2.429 179.271 176.870 -0.046 0.000 1.083 157 L CA 2.710 57.525 54.840 -0.042 0.000 0.752 157 L CB -0.890 41.149 42.059 -0.033 0.000 0.899 157 L HN 0.376 nan 8.230 nan 0.000 0.433 158 T N -0.882 113.640 114.554 -0.054 0.000 2.674 158 T HA -0.277 4.073 4.350 0.000 0.000 0.265 158 T C 1.707 176.422 174.700 0.024 0.000 1.039 158 T CA 1.788 63.889 62.100 0.001 0.000 1.150 158 T CB -0.270 68.627 68.868 0.048 0.000 0.864 158 T HN 0.527 nan 8.240 nan 0.000 0.427 159 Q N 1.224 120.970 119.800 -0.090 0.000 2.030 159 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 159 Q C 2.310 178.250 176.000 -0.101 0.000 0.986 159 Q CA 1.853 57.525 55.803 -0.218 0.000 0.843 159 Q CB -0.205 28.130 28.738 -0.672 0.000 0.904 159 Q HN 0.483 nan 8.270 nan 0.000 0.420 160 K N -0.428 119.921 120.400 -0.086 0.000 2.160 160 K HA -0.181 4.139 4.320 0.000 0.000 0.206 160 K C 1.605 178.189 176.600 -0.025 0.000 1.047 160 K CA 1.642 57.901 56.287 -0.047 0.000 0.930 160 K CB -0.260 32.220 32.500 -0.034 0.000 0.720 160 K HN 0.338 nan 8.250 nan 0.000 0.450 161 C N 0.183 119.472 119.300 -0.017 0.000 2.562 161 C HA 0.246 4.706 4.460 0.000 0.000 0.266 161 C C 1.163 176.156 174.990 0.004 0.000 1.382 161 C CA 0.424 59.439 59.018 -0.005 0.000 1.742 161 C CB -0.952 26.785 27.740 -0.005 0.000 1.812 161 C HN 0.815 nan 8.230 nan 0.000 0.559 162 G N 0.995 109.802 108.800 0.010 0.000 2.204 162 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 162 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 162 G C -0.153 174.770 174.900 0.038 0.000 1.062 162 G CA -0.109 45.005 45.100 0.023 0.000 0.798 162 G HN 0.490 nan 8.290 nan 0.000 0.496 163 L N -0.855 120.404 121.223 0.060 0.000 2.400 163 L HA 0.488 4.828 4.340 0.000 0.000 0.264 163 L C 0.915 177.831 176.870 0.077 0.000 1.061 163 L CA -0.979 53.881 54.840 0.034 0.000 0.799 163 L CB 0.487 42.541 42.059 -0.009 0.000 1.240 163 L HN -0.084 nan 8.230 nan 0.000 0.461 164 D N 0.302 120.686 120.400 -0.026 0.000 2.363 164 D HA 0.185 4.825 4.640 0.000 0.000 0.220 164 D C 0.779 176.955 176.300 -0.207 0.000 0.994 164 D CA 0.651 54.617 54.000 -0.057 0.000 0.890 164 D CB 0.697 41.425 40.800 -0.120 0.000 0.906 164 D HN 0.737 nan 8.370 nan 0.000 0.530 165 G N -0.640 107.895 108.800 -0.443 0.000 2.345 165 G HA2 0.349 4.309 3.960 0.000 0.000 0.285 165 G HA3 0.349 4.309 3.960 0.000 0.000 0.285 165 G C -1.669 172.707 174.900 -0.874 0.000 1.297 165 G CA -0.247 44.181 45.100 -1.120 0.000 0.875 165 G HN 0.263 nan 8.290 nan 0.000 0.506 166 V N -2.545 116.909 119.914 -0.768 0.000 2.971 166 V HA 0.833 4.954 4.120 0.000 0.000 0.309 166 V C 0.087 176.041 176.094 -0.233 0.000 1.130 166 V CA -1.127 60.933 62.300 -0.399 0.000 0.964 166 V CB 1.377 33.044 31.823 -0.260 0.000 1.029 166 V HN 1.149 nan 8.190 nan 0.000 0.427 167 V N 2.826 122.648 119.914 -0.153 0.000 2.572 167 V HA 0.520 4.640 4.120 0.000 0.000 0.291 167 V C 0.604 176.671 176.094 -0.045 0.000 1.039 167 V CA 0.600 62.851 62.300 -0.082 0.000 1.055 167 V CB 0.519 32.315 31.823 -0.044 0.000 0.969 167 V HN 1.487 nan 8.190 nan 0.000 0.482 168 C N 3.186 122.464 119.300 -0.037 0.000 3.239 168 C HA 0.777 5.237 4.460 0.000 0.000 0.317 168 C C 0.112 175.053 174.990 -0.082 0.000 1.310 168 C CA -0.473 58.511 59.018 -0.057 0.000 1.371 168 C CB 1.242 28.944 27.740 -0.063 0.000 1.714 168 C HN 1.012 nan 8.230 nan 0.000 0.473 169 S N 1.800 117.432 115.700 -0.113 0.000 2.585 169 S HA 0.488 4.958 4.470 0.000 0.000 0.273 169 S C 1.330 175.863 174.600 -0.111 0.000 1.339 169 S CA 0.445 58.590 58.200 -0.091 0.000 1.028 169 S CB 1.136 64.286 63.200 -0.083 0.000 0.906 169 S HN 2.288 nan 8.310 nan 0.000 0.528 170 A N 2.555 125.336 122.820 -0.066 0.000 1.978 170 A HA -0.150 4.170 4.320 0.000 0.000 0.220 170 A C 2.232 179.774 177.584 -0.071 0.000 1.170 170 A CA 1.811 53.815 52.037 -0.056 0.000 0.636 170 A CB -1.113 17.870 19.000 -0.028 0.000 0.810 170 A HN 1.065 nan 8.150 nan 0.000 0.448 171 Q N -0.938 118.817 119.800 -0.075 0.000 2.500 171 Q HA -0.090 4.250 4.340 0.000 0.000 0.213 171 Q C 1.001 176.929 176.000 -0.121 0.000 0.974 171 Q CA 1.786 57.544 55.803 -0.074 0.000 0.918 171 Q CB -0.094 28.611 28.738 -0.055 0.000 0.980 171 Q HN 0.594 nan 8.270 nan 0.000 0.505 172 E N -0.878 119.192 120.200 -0.215 0.000 2.562 172 E HA 0.276 4.626 4.350 0.000 0.000 0.214 172 E C 1.338 177.714 176.600 -0.374 0.000 0.979 172 E CA 0.499 56.659 56.400 -0.400 0.000 1.002 172 E CB 0.460 29.682 29.700 -0.797 0.000 1.048 172 E HN 0.454 nan 8.360 nan 0.000 0.488 173 A N 0.324 123.033 122.820 -0.184 0.000 1.902 173 A HA -0.160 4.160 4.320 0.000 0.000 0.217 173 A C 2.181 179.787 177.584 0.038 0.000 1.181 173 A CA 1.462 53.463 52.037 -0.059 0.000 0.623 173 A CB -0.586 18.393 19.000 -0.035 0.000 0.818 173 A HN 0.150 nan 8.150 nan 0.000 0.443 174 V N 0.190 120.116 119.914 0.020 0.000 2.244 174 V HA -0.255 3.865 4.120 0.000 0.000 0.244 174 V C 2.677 178.835 176.094 0.107 0.000 1.042 174 V CA 2.320 64.653 62.300 0.055 0.000 1.006 174 V CB -0.852 30.988 31.823 0.028 0.000 0.641 174 V HN 0.755 nan 8.190 nan 0.000 0.446 175 R N -0.245 120.320 120.500 0.109 0.000 2.117 175 R HA -0.191 4.149 4.340 0.000 0.000 0.243 175 R C 2.263 178.787 176.300 0.373 0.000 1.143 175 R CA 2.085 58.296 56.100 0.185 0.000 0.968 175 R CB -0.517 29.887 30.300 0.173 0.000 0.863 175 R HN 0.500 nan 8.270 nan 0.000 0.444 176 F N 0.395 120.444 119.950 0.165 0.000 2.146 176 F HA -0.130 4.397 4.527 0.000 0.000 0.298 176 F C 2.346 178.343 175.800 0.328 0.000 1.096 176 F CA 0.451 58.664 58.000 0.354 0.000 1.275 176 F CB -0.027 39.200 39.000 0.380 0.000 1.008 176 F HN 0.042 nan 8.300 nan 0.000 0.480 177 K N 0.843 121.478 120.400 0.391 0.000 2.032 177 K HA -0.204 4.116 4.320 0.000 0.000 0.209 177 K C 1.899 178.591 176.600 0.154 0.000 1.048 177 K CA 1.510 57.945 56.287 0.246 0.000 0.927 177 K CB -0.459 32.133 32.500 0.154 0.000 0.712 177 K HN 0.288 nan 8.250 nan 0.000 0.441 178 Q N -0.620 119.247 119.800 0.112 0.000 2.061 178 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 178 Q C 2.038 178.008 176.000 -0.050 0.000 0.984 178 Q CA 1.707 57.530 55.803 0.033 0.000 0.846 178 Q CB -0.129 28.625 28.738 0.027 0.000 0.902 178 Q HN 0.094 nan 8.270 nan 0.000 0.421 179 V N -0.317 119.525 119.914 -0.121 0.000 2.346 179 V HA -0.162 3.958 4.120 0.000 0.000 0.244 179 V C 1.522 177.268 176.094 -0.579 0.000 1.037 179 V CA 1.613 63.645 62.300 -0.447 0.000 1.029 179 V CB -0.311 31.057 31.823 -0.758 0.000 0.663 179 V HN 0.253 nan 8.190 nan 0.000 0.454 180 F N -0.028 119.877 119.950 -0.075 0.000 2.746 180 F HA 0.558 5.085 4.527 0.000 0.000 0.297 180 F C 1.402 177.162 175.800 -0.067 0.000 1.113 180 F CA 0.639 58.532 58.000 -0.179 0.000 1.367 180 F CB -0.086 38.725 39.000 -0.316 0.000 1.111 180 F HN 0.296 nan 8.300 nan 0.000 0.590 181 G N 0.251 109.130 108.800 0.131 0.000 2.582 181 G HA2 -0.182 3.778 3.960 0.000 0.000 0.222 181 G HA3 -0.182 3.778 3.960 0.000 0.000 0.222 181 G C 0.234 175.232 174.900 0.163 0.000 1.311 181 G CA -0.312 44.855 45.100 0.111 0.000 0.915 181 G HN 0.044 nan 8.290 nan 0.000 0.528 182 Q N -0.727 119.143 119.800 0.116 0.000 2.392 182 Q HA 0.110 4.450 4.340 0.000 0.000 0.219 182 Q C 2.129 178.192 176.000 0.106 0.000 0.895 182 Q CA 0.868 56.732 55.803 0.102 0.000 0.929 182 Q CB 0.488 29.261 28.738 0.057 0.000 1.077 182 Q HN 0.533 nan 8.270 nan 0.000 0.532 183 E N 0.237 120.508 120.200 0.119 0.000 2.427 183 E HA 0.019 4.369 4.350 0.000 0.000 0.196 183 E C -0.431 176.275 176.600 0.178 0.000 1.028 183 E CA 0.010 56.479 56.400 0.115 0.000 0.864 183 E CB -0.070 29.686 29.700 0.094 0.000 0.813 183 E HN 0.127 nan 8.360 nan 0.000 0.514 184 F N 2.228 122.196 119.950 0.031 0.000 2.494 184 F HA 0.061 4.588 4.527 0.000 0.000 0.351 184 F C 0.297 176.105 175.800 0.014 0.000 1.205 184 F CA -0.860 57.148 58.000 0.013 0.000 1.125 184 F CB 0.278 39.301 39.000 0.039 0.000 1.268 184 F HN -0.381 nan 8.300 nan 0.000 0.593 185 K N 6.968 127.259 120.400 -0.182 0.000 2.451 185 K HA 0.181 4.501 4.320 0.000 0.000 0.280 185 K C -0.444 175.996 176.600 -0.266 0.000 1.020 185 K CA 0.117 56.310 56.287 -0.157 0.000 1.008 185 K CB 0.792 33.243 32.500 -0.082 0.000 0.917 185 K HN 0.658 nan 8.250 nan 0.000 0.478 186 L N 3.500 124.653 121.223 -0.117 0.000 2.294 186 L HA 0.323 4.663 4.340 0.000 0.000 0.283 186 L C -0.265 176.588 176.870 -0.027 0.000 1.015 186 L CA -1.098 53.696 54.840 -0.077 0.000 0.831 186 L CB 1.506 43.569 42.059 0.006 0.000 1.217 186 L HN 0.104 nan 8.230 nan 0.000 0.420 187 V N 2.473 122.358 119.914 -0.049 0.000 2.370 187 V HA 0.466 4.586 4.120 0.000 0.000 0.279 187 V C 0.386 176.486 176.094 0.010 0.000 1.029 187 V CA -0.240 62.057 62.300 -0.004 0.000 0.870 187 V CB 1.748 33.491 31.823 -0.134 0.000 0.984 187 V HN 0.865 nan 8.190 nan 0.000 0.451 188 T N 5.427 120.007 114.554 0.043 0.000 2.893 188 T HA 0.732 5.082 4.350 0.000 0.000 0.293 188 T C -3.069 171.664 174.700 0.055 0.000 1.027 188 T CA -2.066 60.052 62.100 0.030 0.000 0.988 188 T CB 2.925 71.793 68.868 0.001 0.000 1.043 188 T HN 0.444 nan 8.240 nan 0.000 0.461 189 P HA 0.618 nan 4.420 nan 0.000 0.286 189 P C 0.621 177.935 177.300 0.024 0.000 1.292 189 P CA 0.174 63.302 63.100 0.046 0.000 0.842 189 P CB 0.987 32.711 31.700 0.040 0.000 1.207 190 G N -0.459 108.353 108.800 0.020 0.000 2.137 190 G HA2 -0.152 3.808 3.960 0.000 0.000 0.237 190 G HA3 -0.152 3.808 3.960 0.000 0.000 0.237 190 G C -0.116 174.791 174.900 0.012 0.000 1.002 190 G CA -0.445 44.660 45.100 0.010 0.000 0.702 190 G HN 0.403 nan 8.290 nan 0.000 0.515 191 I N 0.133 120.716 120.570 0.021 0.000 2.428 191 I HA 0.579 4.749 4.170 0.000 0.000 0.289 191 I C 0.860 176.989 176.117 0.021 0.000 1.019 191 I CA -0.284 61.029 61.300 0.023 0.000 1.351 191 I CB 1.264 39.285 38.000 0.035 0.000 1.412 191 I HN 0.170 nan 8.210 nan 0.000 0.513 192 R N 6.686 127.197 120.500 0.017 0.000 2.508 192 R HA 0.262 4.602 4.340 0.000 0.000 0.283 192 R C -1.898 174.411 176.300 0.016 0.000 1.120 192 R CA -1.195 54.914 56.100 0.016 0.000 0.958 192 R CB 2.719 33.025 30.300 0.009 0.000 1.215 192 R HN 0.265 nan 8.270 nan 0.000 0.427 193 P HA -0.256 nan 4.420 nan 0.000 0.216 193 P C -0.045 177.264 177.300 0.015 0.000 1.154 193 P CA 1.579 64.691 63.100 0.019 0.000 0.865 193 P CB 0.382 32.096 31.700 0.023 0.000 0.789 205 M N 2.230 121.829 119.600 -0.002 0.000 2.150 205 M HA 0.181 4.661 4.480 0.000 0.000 0.278 205 M C 0.803 177.106 176.300 0.005 0.000 1.213 205 M CA 0.887 56.187 55.300 -0.000 0.000 1.147 205 M CB 0.437 33.036 32.600 -0.002 0.000 1.371 205 M HN 0.637 nan 8.290 nan 0.000 0.444 206 T N -2.820 111.737 114.554 0.006 0.000 2.950 206 T HA 0.407 4.757 4.350 0.000 0.000 0.288 206 T C -2.322 172.385 174.700 0.012 0.000 1.035 206 T CA -1.930 60.176 62.100 0.010 0.000 1.028 206 T CB 1.426 70.299 68.868 0.009 0.000 1.109 206 T HN 0.308 nan 8.240 nan 0.000 0.514 207 P HA -0.155 nan 4.420 nan 0.000 0.216 207 P C 1.071 178.377 177.300 0.011 0.000 1.154 207 P CA 1.347 64.458 63.100 0.018 0.000 0.865 207 P CB 0.071 31.785 31.700 0.023 0.000 0.789 208 E N -0.215 119.990 120.200 0.009 0.000 2.007 208 E HA -0.203 4.147 4.350 0.000 0.000 0.194 208 E C 2.226 178.828 176.600 0.003 0.000 0.999 208 E CA 1.260 57.663 56.400 0.006 0.000 0.811 208 E CB -1.127 28.577 29.700 0.006 0.000 0.762 208 E HN 0.353 nan 8.360 nan 0.000 0.450 209 Q N 0.258 120.060 119.800 0.004 0.000 2.152 209 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 209 Q C 2.279 178.279 176.000 0.000 0.000 0.985 209 Q CA 1.421 57.225 55.803 0.002 0.000 0.863 209 Q CB -0.328 28.410 28.738 0.001 0.000 0.904 209 Q HN 0.321 nan 8.270 nan 0.000 0.422 210 A N 0.976 123.796 122.820 0.001 0.000 1.877 210 A HA -0.172 4.148 4.320 0.000 0.000 0.216 210 A C 2.090 179.671 177.584 -0.006 0.000 1.186 210 A CA 1.124 53.160 52.037 -0.001 0.000 0.620 210 A CB -0.677 18.326 19.000 0.004 0.000 0.822 210 A HN 0.329 nan 8.150 nan 0.000 0.443 211 L N 0.495 121.714 121.223 -0.006 0.000 1.989 211 L HA -0.212 4.129 4.340 0.000 0.000 0.211 211 L C 2.841 179.705 176.870 -0.010 0.000 1.071 211 L CA 2.727 57.558 54.840 -0.014 0.000 0.749 211 L CB -0.607 41.444 42.059 -0.013 0.000 0.890 211 L HN 0.517 nan 8.230 nan 0.000 0.431 212 S N -0.257 115.441 115.700 -0.005 0.000 2.389 212 S HA -0.320 4.150 4.470 0.000 0.000 0.231 212 S C 2.122 176.723 174.600 0.002 0.000 1.052 212 S CA 1.648 59.848 58.200 -0.001 0.000 1.053 212 S CB -0.904 62.297 63.200 0.001 0.000 0.886 212 S HN 0.583 nan 8.310 nan 0.000 0.456 213 A N 0.470 123.292 122.820 0.002 0.000 2.070 213 A HA 0.372 4.692 4.320 0.000 0.000 0.220 213 A C 2.004 179.596 177.584 0.015 0.000 1.159 213 A CA 1.406 53.448 52.037 0.007 0.000 0.656 213 A CB -1.386 17.614 19.000 0.001 0.000 0.800 213 A HN 1.839 nan 8.150 nan 0.000 0.453 214 G N -1.729 107.074 108.800 0.005 0.000 2.148 214 G HA2 -0.044 3.917 3.960 0.000 0.000 0.203 214 G HA3 -0.044 3.917 3.960 0.000 0.000 0.203 214 G C 0.395 175.289 174.900 -0.010 0.000 0.993 214 G CA 0.429 45.531 45.100 0.004 0.000 0.661 214 G HN 1.794 nan 8.290 nan 0.000 0.518 215 V N -0.601 119.303 119.914 -0.017 0.000 2.585 215 V HA 0.418 4.538 4.120 0.000 0.000 0.296 215 V C 1.173 177.212 176.094 -0.092 0.000 1.035 215 V CA 0.975 63.256 62.300 -0.031 0.000 1.084 215 V CB 1.060 32.873 31.823 -0.017 0.000 0.953 215 V HN 0.244 nan 8.190 nan 0.000 0.483 216 D N 3.584 123.895 120.400 -0.149 0.000 2.162 216 D HA 0.035 4.675 4.640 0.000 0.000 0.203 216 D C -0.456 175.458 176.300 -0.642 0.000 0.967 216 D CA 1.795 55.554 54.000 -0.401 0.000 0.840 216 D CB 0.228 40.778 40.800 -0.417 0.000 0.972 216 D HN 0.733 nan 8.370 nan 0.000 0.482 217 Y N 0.012 120.318 120.300 0.010 0.000 2.421 217 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 217 Y C -0.100 175.820 175.900 0.034 0.000 0.996 217 Y CA -1.038 57.089 58.100 0.045 0.000 1.046 217 Y CB 1.531 40.041 38.460 0.084 0.000 1.226 217 Y HN -0.271 nan 8.280 nan 0.000 0.445 218 M N 3.137 122.845 119.600 0.180 0.000 2.114 218 M HA 0.658 5.138 4.480 0.000 0.000 0.332 218 M C -1.417 174.966 176.300 0.139 0.000 1.014 218 M CA -1.012 54.360 55.300 0.120 0.000 0.956 218 M CB 1.317 33.961 32.600 0.073 0.000 1.551 218 M HN 0.255 nan 8.290 nan 0.000 0.427 219 V N 5.509 125.503 119.914 0.133 0.000 2.432 219 V HA 0.462 4.582 4.120 0.000 0.000 0.275 219 V C 0.200 176.348 176.094 0.090 0.000 1.043 219 V CA -0.328 62.056 62.300 0.140 0.000 0.925 219 V CB 0.995 32.918 31.823 0.166 0.000 0.985 219 V HN 0.759 nan 8.190 nan 0.000 0.466 220 I N 4.054 124.675 120.570 0.085 0.000 2.436 220 I HA 0.531 4.701 4.170 0.000 0.000 0.289 220 I C 0.857 176.993 176.117 0.033 0.000 1.010 220 I CA -0.138 61.196 61.300 0.057 0.000 1.098 220 I CB 1.729 39.770 38.000 0.068 0.000 1.266 220 I HN 0.686 nan 8.210 nan 0.000 0.434 221 G N 4.816 113.614 108.800 -0.003 0.000 3.380 221 G HA2 0.153 4.114 3.960 0.000 0.000 0.188 221 G HA3 0.153 4.114 3.960 0.000 0.000 0.188 221 G C 1.106 175.958 174.900 -0.080 0.000 1.892 221 G CA -0.093 44.974 45.100 -0.055 0.000 0.912 221 G HN 0.537 nan 8.290 nan 0.000 0.609 222 R N 0.933 121.376 120.500 -0.095 0.000 2.140 222 R HA -0.120 4.221 4.340 0.000 0.000 0.250 222 R C -0.045 176.226 176.300 -0.048 0.000 1.150 222 R CA 2.361 58.404 56.100 -0.096 0.000 0.966 222 R CB -1.150 29.103 30.300 -0.078 0.000 0.869 222 R HN 0.298 nan 8.270 nan 0.000 0.445 223 P HA -0.237 nan 4.420 nan 0.000 0.217 223 P C 1.131 178.451 177.300 0.034 0.000 1.158 223 P CA 1.447 64.553 63.100 0.011 0.000 0.887 223 P CB 0.053 31.765 31.700 0.020 0.000 0.792 224 V N -0.714 119.227 119.914 0.044 0.000 2.278 224 V HA -0.183 3.937 4.120 0.000 0.000 0.238 224 V C 2.655 178.809 176.094 0.100 0.000 1.039 224 V CA 2.568 64.937 62.300 0.114 0.000 1.017 224 V CB -2.044 29.889 31.823 0.185 0.000 0.657 224 V HN 0.220 nan 8.190 nan 0.000 0.462 225 T N -0.864 113.624 114.554 -0.109 0.000 2.665 225 T HA -0.331 4.019 4.350 0.000 0.000 0.268 225 T C 1.463 176.104 174.700 -0.099 0.000 1.035 225 T CA 1.780 63.652 62.100 -0.381 0.000 1.151 225 T CB -0.467 68.020 68.868 -0.635 0.000 0.862 225 T HN 0.497 nan 8.240 nan 0.000 0.438 226 Q N 1.606 121.362 119.800 -0.073 0.000 2.244 226 Q HA 0.311 4.651 4.340 0.000 0.000 0.239 226 Q C 0.083 176.098 176.000 0.024 0.000 0.890 226 Q CA -0.388 55.404 55.803 -0.018 0.000 0.964 226 Q CB 0.256 28.968 28.738 -0.043 0.000 1.076 226 Q HN 0.552 nan 8.270 nan 0.000 0.447 227 S N 0.053 115.790 115.700 0.062 0.000 2.462 227 S HA 0.335 4.805 4.470 0.000 0.000 0.294 227 S C -0.194 174.460 174.600 0.090 0.000 1.144 227 S CA -0.824 57.421 58.200 0.075 0.000 1.088 227 S CB 1.461 64.716 63.200 0.092 0.000 1.009 227 S HN 0.216 nan 8.310 nan 0.000 0.484 228 V N 3.400 123.354 119.914 0.067 0.000 2.455 228 V HA 0.410 4.530 4.120 0.000 0.000 0.273 228 V C 0.072 176.204 176.094 0.062 0.000 1.045 228 V CA 0.229 62.569 62.300 0.065 0.000 0.976 228 V CB 0.103 31.954 31.823 0.048 0.000 0.993 228 V HN 1.123 nan 8.190 nan 0.000 0.475 229 D N 5.305 125.746 120.400 0.069 0.000 2.872 229 D HA -0.097 4.543 4.640 0.000 0.000 0.248 229 D C -1.518 174.827 176.300 0.074 0.000 1.104 229 D CA 0.824 54.859 54.000 0.059 0.000 0.784 229 D CB -0.216 40.608 40.800 0.041 0.000 1.036 229 D HN 0.612 nan 8.370 nan 0.000 0.426 230 P HA -0.044 nan 4.420 nan 0.000 0.225 230 P C 1.367 178.727 177.300 0.100 0.000 1.156 230 P CA 1.368 64.556 63.100 0.147 0.000 0.787 230 P CB 0.052 31.929 31.700 0.294 0.000 0.802 231 A N 0.963 123.815 122.820 0.053 0.000 1.930 231 A HA -0.234 4.087 4.320 0.000 0.000 0.217 231 A C 2.432 180.034 177.584 0.030 0.000 1.175 231 A CA 2.090 54.141 52.037 0.023 0.000 0.627 231 A CB -1.224 17.773 19.000 -0.005 0.000 0.815 231 A HN 0.287 nan 8.150 nan 0.000 0.443 232 Q N -0.302 119.518 119.800 0.033 0.000 1.967 232 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 232 Q C 1.656 177.679 176.000 0.038 0.000 0.985 232 Q CA 2.704 58.524 55.803 0.029 0.000 0.839 232 Q CB -1.800 26.954 28.738 0.027 0.000 0.906 232 Q HN 0.361 nan 8.270 nan 0.000 0.423 233 T N 1.263 115.847 114.554 0.050 0.000 2.684 233 T HA -0.211 4.139 4.350 0.000 0.000 0.267 233 T C 1.571 176.307 174.700 0.059 0.000 1.032 233 T CA 1.645 63.779 62.100 0.057 0.000 1.155 233 T CB -0.452 68.462 68.868 0.077 0.000 0.857 233 T HN 0.211 nan 8.240 nan 0.000 0.457 234 L N 1.073 122.336 121.223 0.067 0.000 1.988 234 L HA 0.114 4.454 4.340 0.000 0.000 0.207 234 L C 2.375 179.271 176.870 0.043 0.000 1.071 234 L CA 1.858 56.738 54.840 0.066 0.000 0.744 234 L CB -0.909 41.195 42.059 0.075 0.000 0.893 234 L HN 0.050 nan 8.230 nan 0.000 0.433 235 K N -0.280 120.139 120.400 0.031 0.000 2.152 235 K HA -0.123 4.197 4.320 0.000 0.000 0.206 235 K C 1.942 178.553 176.600 0.018 0.000 1.048 235 K CA 1.527 57.825 56.287 0.018 0.000 0.933 235 K CB -0.420 32.086 32.500 0.011 0.000 0.721 235 K HN 0.405 nan 8.250 nan 0.000 0.447 236 A N 0.943 123.777 122.820 0.023 0.000 1.877 236 A HA -0.119 4.201 4.320 0.000 0.000 0.216 236 A C 2.042 179.639 177.584 0.022 0.000 1.186 236 A CA 1.544 53.594 52.037 0.021 0.000 0.620 236 A CB -0.592 18.422 19.000 0.023 0.000 0.822 236 A HN 0.296 nan 8.150 nan 0.000 0.443 237 I N 0.915 121.503 120.570 0.029 0.000 2.113 237 I HA -0.307 3.863 4.170 0.000 0.000 0.242 237 I C 1.795 177.925 176.117 0.023 0.000 1.064 237 I CA 1.804 63.122 61.300 0.030 0.000 1.320 237 I CB -1.386 36.640 38.000 0.042 0.000 1.028 237 I HN 0.419 nan 8.210 nan 0.000 0.406 238 N N 0.990 119.703 118.700 0.021 0.000 2.331 238 N HA -0.035 4.705 4.740 0.000 0.000 0.180 238 N C 1.937 177.452 175.510 0.008 0.000 1.019 238 N CA 1.218 54.276 53.050 0.013 0.000 0.881 238 N CB -0.093 38.400 38.487 0.010 0.000 0.972 238 N HN 0.356 nan 8.380 nan 0.000 0.435 239 A N 1.204 124.029 122.820 0.009 0.000 1.865 239 A HA -0.178 4.143 4.320 0.000 0.000 0.217 239 A C 2.431 180.019 177.584 0.006 0.000 1.191 239 A CA 2.063 54.104 52.037 0.006 0.000 0.623 239 A CB -1.021 17.983 19.000 0.007 0.000 0.826 239 A HN 0.353 nan 8.150 nan 0.000 0.444 240 S N -0.252 115.454 115.700 0.009 0.000 2.420 240 S HA -0.113 4.357 4.470 0.000 0.000 0.237 240 S C 1.462 176.065 174.600 0.006 0.000 1.023 240 S CA 1.556 59.761 58.200 0.008 0.000 0.991 240 S CB -0.571 62.635 63.200 0.011 0.000 0.792 240 S HN 0.465 nan 8.310 nan 0.000 0.488 241 L N 0.660 121.887 121.223 0.006 0.000 2.629 241 L HA 0.263 4.603 4.340 0.000 0.000 0.230 241 L C 2.301 179.171 176.870 -0.000 0.000 1.151 241 L CA 0.019 54.861 54.840 0.002 0.000 0.924 241 L CB -0.459 41.601 42.059 0.002 0.000 1.137 241 L HN 0.311 nan 8.230 nan 0.000 0.457 242 Q N 1.006 120.807 119.800 0.000 0.000 2.152 242 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 242 Q C 1.007 177.006 176.000 -0.002 0.000 0.985 242 Q CA 1.476 57.279 55.803 -0.001 0.000 0.863 242 Q CB 0.130 28.868 28.738 -0.000 0.000 0.904 242 Q HN 0.429 nan 8.270 nan 0.000 0.422 243 R N 0.000 120.499 120.500 -0.001 0.000 2.786 243 R HA 0.000 4.340 4.340 0.000 0.000 0.208 243 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 243 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535