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 2vt3_1_A DATA FIRST_RESID 11 DATA SEQUENCE ATAKRLPLYY RFLKNLHASG KQRVSSAELS DAVKVDSATI RRDFSYFGAL DATA SEQUENCE XXXXXGYNVD YLLSFFRKTL DQDXXXDVIL IGVGNLGTAF LHYNXXXXXX DATA SEQUENCE TKISMAFDIN ESKIGTEVGG VPVYNLDDLE QHVKDESVAI LTVPAVAAQS DATA SEQUENCE ITDRLVALGI KGILNFTPAR LNVPEHIRIH HIDLAVELQS LVYFLKHYS 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 0.000 177.583 177.584 -0.002 0.000 1.274 11 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 11 A CB 0.000 18.986 19.000 -0.022 0.000 0.831 12 T N 0.350 114.916 114.554 0.020 0.000 2.759 12 T HA -0.055 4.293 4.350 -0.003 0.000 0.269 12 T C 1.756 176.541 174.700 0.142 0.000 1.042 12 T CA 2.796 64.955 62.100 0.098 0.000 1.140 12 T CB -0.409 68.531 68.868 0.120 0.000 0.864 12 T HN 1.082 nan 8.240 nan 0.000 0.455 13 A N 0.223 123.101 122.820 0.096 0.000 2.167 13 A HA 0.163 4.481 4.320 -0.003 0.000 0.214 13 A C 2.235 179.806 177.584 -0.022 0.000 1.151 13 A CA 0.846 52.914 52.037 0.052 0.000 0.735 13 A CB -0.250 18.780 19.000 0.051 0.000 0.802 13 A HN 0.595 nan 8.150 nan 0.000 0.467 14 K N -0.665 119.716 120.400 -0.033 0.000 2.305 14 K HA 0.067 4.385 4.320 -0.003 0.000 0.199 14 K C 1.988 178.510 176.600 -0.131 0.000 1.047 14 K CA 0.494 56.741 56.287 -0.066 0.000 0.976 14 K CB 0.040 32.511 32.500 -0.048 0.000 0.765 14 K HN 0.347 nan 8.250 nan 0.000 0.474 15 R N 0.684 121.080 120.500 -0.173 0.000 2.140 15 R HA 0.065 4.403 4.340 -0.003 0.000 0.213 15 R C 2.327 178.201 176.300 -0.710 0.000 1.059 15 R CA 0.294 56.156 56.100 -0.397 0.000 1.000 15 R CB -0.200 29.891 30.300 -0.348 0.000 0.910 15 R HN 0.136 nan 8.270 nan 0.000 0.455 16 L N 2.008 122.989 121.223 -0.403 0.000 2.021 16 L HA -0.149 4.189 4.340 -0.003 0.000 0.215 16 L C -0.957 175.625 176.870 -0.481 0.000 1.074 16 L CA 1.895 56.472 54.840 -0.439 0.000 0.760 16 L CB -0.853 41.056 42.059 -0.249 0.000 0.889 16 L HN 0.063 nan 8.230 nan 0.000 0.433 17 P HA -0.189 nan 4.420 nan 0.000 0.215 17 P C 1.795 179.057 177.300 -0.062 0.000 1.153 17 P CA 1.216 64.265 63.100 -0.086 0.000 0.853 17 P CB -0.006 31.662 31.700 -0.054 0.000 0.788 18 L N -1.825 119.304 121.223 -0.155 0.000 2.012 18 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 18 L C 2.532 179.490 176.870 0.146 0.000 1.073 18 L CA 1.836 56.645 54.840 -0.051 0.000 0.748 18 L CB -1.743 40.240 42.059 -0.126 0.000 0.891 18 L HN 0.078 nan 8.230 nan 0.000 0.431 19 Y N -3.344 117.008 120.300 0.087 0.000 2.181 19 Y HA -0.349 4.199 4.550 -0.004 0.000 0.288 19 Y C 2.566 178.651 175.900 0.308 0.000 1.146 19 Y CA 0.832 59.067 58.100 0.225 0.000 1.164 19 Y CB -0.510 38.082 38.460 0.220 0.000 0.982 19 Y HN 0.127 nan 8.280 nan 0.000 0.515 20 Y N 1.684 121.988 120.300 0.006 0.000 2.097 20 Y HA -0.247 4.301 4.550 -0.004 0.000 0.282 20 Y C 2.397 178.405 175.900 0.180 0.000 1.152 20 Y CA 1.185 59.364 58.100 0.132 0.000 1.136 20 Y CB -0.723 37.689 38.460 -0.080 0.000 0.975 20 Y HN -0.019 nan 8.280 nan 0.000 0.498 21 R N -1.348 119.231 120.500 0.131 0.000 2.094 21 R HA -0.251 4.087 4.340 -0.003 0.000 0.239 21 R C 2.288 178.680 176.300 0.154 0.000 1.137 21 R CA 2.097 58.225 56.100 0.047 0.000 0.943 21 R CB -0.986 29.352 30.300 0.064 0.000 0.850 21 R HN 0.402 nan 8.270 nan 0.000 0.433 22 F N 1.239 121.276 119.950 0.145 0.000 2.146 22 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 22 F C 1.881 177.792 175.800 0.186 0.000 1.096 22 F CA 1.277 59.372 58.000 0.158 0.000 1.275 22 F CB -0.142 38.971 39.000 0.189 0.000 1.008 22 F HN -0.087 nan 8.300 nan 0.000 0.480 23 L N -0.047 121.294 121.223 0.197 0.000 2.093 23 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 23 L C 2.447 179.350 176.870 0.054 0.000 1.085 23 L CA 1.248 56.160 54.840 0.121 0.000 0.755 23 L CB -0.784 41.503 42.059 0.381 0.000 0.904 23 L HN 0.099 nan 8.230 nan 0.000 0.435 24 K N 0.333 120.776 120.400 0.071 0.000 2.020 24 K HA -0.217 4.101 4.320 -0.003 0.000 0.212 24 K C 1.898 178.484 176.600 -0.024 0.000 1.050 24 K CA 1.964 58.251 56.287 -0.001 0.000 0.929 24 K CB -0.197 32.239 32.500 -0.107 0.000 0.714 24 K HN 0.294 nan 8.250 nan 0.000 0.443 25 N N 0.946 119.585 118.700 -0.101 0.000 2.120 25 N HA -0.164 4.574 4.740 -0.003 0.000 0.188 25 N C 1.629 177.028 175.510 -0.185 0.000 1.024 25 N CA 0.783 53.751 53.050 -0.135 0.000 0.852 25 N CB -0.380 38.015 38.487 -0.153 0.000 1.003 25 N HN 0.021 nan 8.380 nan 0.000 0.424 26 L N 1.041 122.064 121.223 -0.334 0.000 2.017 26 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 26 L C 2.257 179.082 176.870 -0.076 0.000 1.073 26 L CA 1.787 56.468 54.840 -0.264 0.000 0.745 26 L CB -1.072 40.789 42.059 -0.329 0.000 0.894 26 L HN 0.392 nan 8.230 nan 0.000 0.432 27 H N -0.532 118.486 119.070 -0.086 0.000 2.387 27 H HA -0.135 4.419 4.556 -0.003 0.000 0.299 27 H C 1.887 177.195 175.328 -0.034 0.000 1.099 27 H CA 1.540 57.567 56.048 -0.034 0.000 1.315 27 H CB 0.259 30.016 29.762 -0.008 0.000 1.380 27 H HN 0.426 nan 8.280 nan 0.000 0.513 28 A N 0.331 123.193 122.820 0.070 0.000 2.019 28 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 28 A C 2.502 180.062 177.584 -0.040 0.000 1.164 28 A CA 1.714 53.766 52.037 0.026 0.000 0.644 28 A CB -0.540 18.474 19.000 0.023 0.000 0.805 28 A HN 0.562 nan 8.150 nan 0.000 0.449 29 S N -2.298 113.366 115.700 -0.060 0.000 2.597 29 S HA 0.426 4.894 4.470 -0.003 0.000 0.224 29 S C 1.250 175.808 174.600 -0.070 0.000 0.955 29 S CA 0.954 59.121 58.200 -0.054 0.000 0.933 29 S CB -0.172 63.004 63.200 -0.041 0.000 0.788 29 S HN 1.867 nan 8.310 nan 0.000 0.488 30 G N 1.295 110.023 108.800 -0.121 0.000 2.217 30 G HA2 -0.234 3.723 3.960 -0.003 0.000 0.246 30 G HA3 -0.234 3.723 3.960 -0.003 0.000 0.246 30 G C -0.046 174.789 174.900 -0.108 0.000 0.990 30 G CA -0.119 44.903 45.100 -0.130 0.000 0.627 30 G HN 0.544 nan 8.290 nan 0.000 0.522 31 K N 1.017 121.372 120.400 -0.075 0.000 2.363 31 K HA 0.244 4.562 4.320 -0.003 0.000 0.289 31 K C 1.277 177.872 176.600 -0.008 0.000 1.063 31 K CA 0.003 56.276 56.287 -0.025 0.000 0.967 31 K CB 0.601 33.105 32.500 0.005 0.000 0.987 31 K HN 0.501 nan 8.250 nan 0.000 0.473 32 Q N 1.993 121.795 119.800 0.004 0.000 2.378 32 Q HA -0.032 4.305 4.340 -0.003 0.000 0.205 32 Q C 0.140 176.180 176.000 0.067 0.000 0.954 32 Q CA 0.910 56.730 55.803 0.029 0.000 0.901 32 Q CB 0.332 29.080 28.738 0.018 0.000 0.981 32 Q HN 0.352 nan 8.270 nan 0.000 0.483 33 R N -0.273 120.273 120.500 0.076 0.000 2.771 33 R HA 0.659 4.997 4.340 -0.003 0.000 0.274 33 R C -1.598 174.791 176.300 0.149 0.000 0.987 33 R CA -0.681 55.485 56.100 0.109 0.000 0.908 33 R CB 2.656 33.002 30.300 0.076 0.000 1.213 33 R HN -0.116 nan 8.270 nan 0.000 0.468 34 V N 1.212 121.255 119.914 0.215 0.000 2.851 34 V HA 0.405 4.523 4.120 -0.003 0.000 0.307 34 V C -0.617 175.671 176.094 0.322 0.000 1.129 34 V CA -0.420 62.042 62.300 0.270 0.000 0.932 34 V CB 2.298 34.324 31.823 0.337 0.000 1.024 34 V HN 0.989 nan 8.190 nan 0.000 0.426 35 S N 3.630 119.479 115.700 0.248 0.000 2.672 35 S HA 0.388 4.856 4.470 -0.003 0.000 0.276 35 S C 1.360 176.091 174.600 0.219 0.000 1.207 35 S CA 0.188 58.525 58.200 0.228 0.000 1.002 35 S CB 1.569 64.841 63.200 0.121 0.000 0.998 35 S HN 1.673 nan 8.310 nan 0.000 0.542 36 S N 0.997 116.812 115.700 0.192 0.000 2.428 36 S HA 0.006 4.474 4.470 -0.003 0.000 0.230 36 S C 1.893 176.472 174.600 -0.034 0.000 1.014 36 S CA 0.541 58.750 58.200 0.014 0.000 0.957 36 S CB -1.041 62.161 63.200 0.004 0.000 0.784 36 S HN 1.073 nan 8.310 nan 0.000 0.499 37 A N 1.889 124.714 122.820 0.009 0.000 1.872 37 A HA 0.022 4.340 4.320 -0.003 0.000 0.214 37 A C 2.111 179.688 177.584 -0.012 0.000 1.187 37 A CA 1.282 53.313 52.037 -0.009 0.000 0.614 37 A CB -0.762 18.241 19.000 0.005 0.000 0.826 37 A HN 0.573 nan 8.150 nan 0.000 0.442 38 E N -0.635 119.583 120.200 0.029 0.000 2.049 38 E HA -0.243 4.105 4.350 -0.003 0.000 0.198 38 E C 1.928 178.488 176.600 -0.066 0.000 1.007 38 E CA 1.496 57.919 56.400 0.039 0.000 0.809 38 E CB -0.290 29.497 29.700 0.146 0.000 0.749 38 E HN 0.423 nan 8.360 nan 0.000 0.450 39 L N 0.866 122.062 121.223 -0.044 0.000 2.012 39 L HA -0.194 4.143 4.340 -0.003 0.000 0.210 39 L C 2.204 178.952 176.870 -0.204 0.000 1.073 39 L CA 1.809 56.552 54.840 -0.162 0.000 0.748 39 L CB -0.797 41.220 42.059 -0.069 0.000 0.891 39 L HN -0.005 nan 8.230 nan 0.000 0.431 40 S N -0.522 115.095 115.700 -0.138 0.000 2.365 40 S HA -0.276 4.192 4.470 -0.003 0.000 0.225 40 S C 1.705 176.240 174.600 -0.107 0.000 1.039 40 S CA 1.634 59.771 58.200 -0.104 0.000 1.033 40 S CB -0.571 62.580 63.200 -0.081 0.000 0.887 40 S HN 0.645 nan 8.310 nan 0.000 0.447 41 D N 1.138 121.471 120.400 -0.112 0.000 2.144 41 D HA -0.015 4.623 4.640 -0.003 0.000 0.199 41 D C 1.932 178.139 176.300 -0.156 0.000 0.984 41 D CA 1.274 55.214 54.000 -0.101 0.000 0.834 41 D CB -0.325 40.434 40.800 -0.068 0.000 0.955 41 D HN 0.324 nan 8.370 nan 0.000 0.465 42 A N -0.147 122.490 122.820 -0.304 0.000 1.897 42 A HA -0.027 4.291 4.320 -0.003 0.000 0.215 42 A C 2.239 179.640 177.584 -0.304 0.000 1.181 42 A CA 1.987 53.741 52.037 -0.470 0.000 0.620 42 A CB -0.427 17.740 19.000 -1.388 0.000 0.821 42 A HN 0.387 nan 8.150 nan 0.000 0.443 43 V N -5.777 113.999 119.914 -0.231 0.000 3.528 43 V HA 0.418 4.536 4.120 -0.003 0.000 0.294 43 V C 0.570 176.644 176.094 -0.034 0.000 1.404 43 V CA 0.636 62.889 62.300 -0.078 0.000 1.065 43 V CB -0.307 31.534 31.823 0.029 0.000 0.904 43 V HN 0.313 nan 8.190 nan 0.000 0.435 44 K N 0.027 120.397 120.400 -0.051 0.000 3.117 44 K HA -0.109 4.209 4.320 -0.003 0.000 0.269 44 K C -0.379 176.212 176.600 -0.015 0.000 1.098 44 K CA 1.005 57.271 56.287 -0.034 0.000 0.785 44 K CB -2.145 30.337 32.500 -0.031 0.000 1.242 44 K HN 0.570 nan 8.250 nan 0.000 0.491 45 V N 1.784 121.699 119.914 0.002 0.000 2.513 45 V HA 0.233 4.351 4.120 -0.003 0.000 0.299 45 V C 0.341 176.425 176.094 -0.017 0.000 1.035 45 V CA -0.840 61.472 62.300 0.019 0.000 0.889 45 V CB 1.736 33.626 31.823 0.112 0.000 0.988 45 V HN 0.387 nan 8.190 nan 0.000 0.440 46 D N 3.167 123.551 120.400 -0.027 0.000 2.443 46 D HA -0.011 4.627 4.640 -0.003 0.000 0.239 46 D C 1.260 177.517 176.300 -0.072 0.000 1.136 46 D CA 0.376 54.350 54.000 -0.044 0.000 0.879 46 D CB 1.464 42.242 40.800 -0.037 0.000 1.195 46 D HN 0.341 nan 8.370 nan 0.000 0.443 47 S N 2.222 117.876 115.700 -0.077 0.000 2.451 47 S HA -0.354 4.114 4.470 -0.003 0.000 0.272 47 S C 1.921 176.456 174.600 -0.109 0.000 1.136 47 S CA 2.720 60.864 58.200 -0.092 0.000 1.209 47 S CB -0.652 62.515 63.200 -0.054 0.000 1.130 47 S HN 0.759 nan 8.310 nan 0.000 0.440 48 A N -0.402 122.373 122.820 -0.076 0.000 1.902 48 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 48 A C 2.356 179.887 177.584 -0.089 0.000 1.181 48 A CA 2.277 54.273 52.037 -0.068 0.000 0.623 48 A CB -1.331 17.642 19.000 -0.045 0.000 0.818 48 A HN 0.600 nan 8.150 nan 0.000 0.443 49 T N 0.627 115.130 114.554 -0.085 0.000 2.746 49 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 49 T C 1.801 176.418 174.700 -0.139 0.000 1.039 49 T CA 1.369 63.422 62.100 -0.080 0.000 1.142 49 T CB -0.301 68.546 68.868 -0.035 0.000 0.866 49 T HN 0.319 nan 8.240 nan 0.000 0.444 50 I N 1.541 121.968 120.570 -0.239 0.000 2.127 50 I HA -0.151 4.017 4.170 -0.003 0.000 0.241 50 I C 2.530 178.222 176.117 -0.709 0.000 1.075 50 I CA 1.576 62.516 61.300 -0.599 0.000 1.334 50 I CB -1.095 36.467 38.000 -0.730 0.000 1.040 50 I HN 0.250 nan 8.210 nan 0.000 0.405 51 R N -0.001 120.262 120.500 -0.394 0.000 2.096 51 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 51 R C 2.445 178.687 176.300 -0.097 0.000 1.127 51 R CA 1.179 57.172 56.100 -0.178 0.000 0.968 51 R CB -0.302 29.981 30.300 -0.029 0.000 0.861 51 R HN 0.334 nan 8.270 nan 0.000 0.440 52 R N 0.761 121.192 120.500 -0.115 0.000 2.062 52 R HA -0.135 4.203 4.340 -0.003 0.000 0.231 52 R C 1.512 177.740 176.300 -0.120 0.000 1.136 52 R CA 1.907 57.958 56.100 -0.081 0.000 0.948 52 R CB -0.080 30.172 30.300 -0.080 0.000 0.845 52 R HN 0.109 nan 8.270 nan 0.000 0.430 53 D N -0.159 120.121 120.400 -0.200 0.000 2.123 53 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 53 D C 1.645 177.577 176.300 -0.614 0.000 0.992 53 D CA 1.208 54.967 54.000 -0.400 0.000 0.833 53 D CB -0.226 40.454 40.800 -0.200 0.000 0.954 53 D HN 0.176 nan 8.370 nan 0.000 0.455 54 F N 0.665 120.294 119.950 -0.534 0.000 2.259 54 F HA -0.014 4.511 4.527 -0.003 0.000 0.298 54 F C 2.686 178.372 175.800 -0.190 0.000 1.088 54 F CA 0.228 58.002 58.000 -0.377 0.000 1.358 54 F CB -0.989 37.688 39.000 -0.539 0.000 1.040 54 F HN -0.117 nan 8.300 nan 0.000 0.505 55 S N -0.972 114.763 115.700 0.059 0.000 2.368 55 S HA -0.262 4.206 4.470 -0.003 0.000 0.225 55 S C 2.082 176.709 174.600 0.046 0.000 1.030 55 S CA 1.047 59.281 58.200 0.057 0.000 0.999 55 S CB -0.598 62.639 63.200 0.061 0.000 0.844 55 S HN 0.439 nan 8.310 nan 0.000 0.459 56 Y N 0.965 121.188 120.300 -0.129 0.000 2.293 56 Y HA 0.034 4.582 4.550 -0.003 0.000 0.291 56 Y C 1.480 177.419 175.900 0.065 0.000 1.137 56 Y CA 1.348 59.414 58.100 -0.056 0.000 1.202 56 Y CB -0.370 38.030 38.460 -0.101 0.000 0.990 56 Y HN 0.395 nan 8.280 nan 0.000 0.537 57 F N -0.630 119.266 119.950 -0.089 0.000 2.780 57 F HA 0.163 4.688 4.527 -0.003 0.000 0.299 57 F C 1.874 177.326 175.800 -0.580 0.000 1.146 57 F CA 0.201 57.806 58.000 -0.659 0.000 1.428 57 F CB -0.147 38.404 39.000 -0.747 0.000 1.115 57 F HN 0.163 nan 8.300 nan 0.000 0.583 58 G N 1.302 110.047 108.800 -0.092 0.000 2.160 58 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.244 58 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.244 58 G C -0.059 174.699 174.900 -0.236 0.000 1.022 58 G CA -0.023 45.026 45.100 -0.084 0.000 0.741 58 G HN 0.568 nan 8.290 nan 0.000 0.508 59 A N -0.026 122.688 122.820 -0.177 0.000 2.252 59 A HA 0.802 5.120 4.320 -0.003 0.000 0.309 59 A C 0.312 177.909 177.584 0.021 0.000 1.285 59 A CA -0.344 51.532 52.037 -0.270 0.000 0.900 59 A CB 0.754 19.666 19.000 -0.146 0.000 1.157 59 A HN 0.553 nan 8.150 nan 0.000 0.536 67 Y N 1.266 121.620 120.300 0.090 0.000 2.509 67 Y HA 0.512 5.060 4.550 -0.003 0.000 0.341 67 Y C 0.506 176.442 175.900 0.060 0.000 1.038 67 Y CA -1.053 57.097 58.100 0.082 0.000 1.089 67 Y CB 2.211 40.778 38.460 0.178 0.000 1.241 67 Y HN 0.457 nan 8.280 nan 0.000 0.468 68 N N 1.536 120.352 118.700 0.194 0.000 2.401 68 N HA 0.043 4.781 4.740 -0.003 0.000 0.255 68 N C 0.644 176.240 175.510 0.144 0.000 1.110 68 N CA 0.275 53.408 53.050 0.137 0.000 0.949 68 N CB 1.301 39.851 38.487 0.105 0.000 1.110 68 N HN 0.596 nan 8.380 nan 0.000 0.490 69 V N 3.758 123.755 119.914 0.137 0.000 2.287 69 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 69 V C 1.477 177.622 176.094 0.085 0.000 1.053 69 V CA 1.727 64.103 62.300 0.126 0.000 1.027 69 V CB -0.331 31.580 31.823 0.147 0.000 0.646 69 V HN 0.608 nan 8.190 nan 0.000 0.447 70 D N -1.493 118.973 120.400 0.110 0.000 2.144 70 D HA -0.160 4.478 4.640 -0.003 0.000 0.200 70 D C 1.856 178.147 176.300 -0.015 0.000 0.978 70 D CA 1.186 55.227 54.000 0.068 0.000 0.833 70 D CB -0.321 40.541 40.800 0.104 0.000 0.961 70 D HN 0.592 nan 8.370 nan 0.000 0.470 71 Y N 1.300 121.560 120.300 -0.068 0.000 2.097 71 Y HA -0.229 4.319 4.550 -0.003 0.000 0.282 71 Y C 2.059 177.825 175.900 -0.222 0.000 1.152 71 Y CA 1.561 59.596 58.100 -0.108 0.000 1.136 71 Y CB -0.390 38.016 38.460 -0.089 0.000 0.975 71 Y HN -0.079 nan 8.280 nan 0.000 0.498 72 L N -0.488 120.592 121.223 -0.239 0.000 2.046 72 L HA -0.254 4.084 4.340 -0.003 0.000 0.208 72 L C 2.534 178.762 176.870 -1.070 0.000 1.077 72 L CA 1.315 55.714 54.840 -0.736 0.000 0.747 72 L CB -0.684 40.944 42.059 -0.719 0.000 0.896 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 L N -1.191 119.728 121.223 -0.506 0.000 2.046 73 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 73 L C 2.840 179.552 176.870 -0.263 0.000 1.077 73 L CA 1.327 56.034 54.840 -0.220 0.000 0.747 73 L CB -0.435 41.613 42.059 -0.019 0.000 0.896 73 L HN 0.249 nan 8.230 nan 0.000 0.432 74 S N -0.554 114.967 115.700 -0.299 0.000 2.368 74 S HA -0.211 4.257 4.470 -0.003 0.000 0.224 74 S C 1.951 176.335 174.600 -0.360 0.000 1.029 74 S CA 1.090 59.124 58.200 -0.278 0.000 0.988 74 S CB -0.321 62.731 63.200 -0.247 0.000 0.838 74 S HN 0.381 nan 8.310 nan 0.000 0.462 75 F N 1.620 121.181 119.950 -0.649 0.000 2.095 75 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 75 F C 1.647 177.184 175.800 -0.438 0.000 1.104 75 F CA 1.664 59.297 58.000 -0.611 0.000 1.232 75 F CB -0.561 37.975 39.000 -0.773 0.000 0.987 75 F HN 0.243 nan 8.300 nan 0.000 0.475 76 F N 0.636 120.323 119.950 -0.439 0.000 2.102 76 F HA -0.133 4.391 4.527 -0.004 0.000 0.298 76 F C 2.717 178.046 175.800 -0.785 0.000 1.105 76 F CA 1.656 59.252 58.000 -0.673 0.000 1.239 76 F CB -1.588 36.933 39.000 -0.798 0.000 0.991 76 F HN -0.037 nan 8.300 nan 0.000 0.474 77 R N 0.529 120.740 120.500 -0.482 0.000 2.081 77 R HA -0.205 4.133 4.340 -0.003 0.000 0.235 77 R C 2.285 178.422 176.300 -0.272 0.000 1.131 77 R CA 1.681 57.582 56.100 -0.331 0.000 0.960 77 R CB -0.184 30.036 30.300 -0.134 0.000 0.856 77 R HN 0.031 nan 8.270 nan 0.000 0.436 78 K N -0.037 120.169 120.400 -0.323 0.000 2.026 78 K HA -0.072 4.246 4.320 -0.003 0.000 0.208 78 K C 1.848 178.246 176.600 -0.337 0.000 1.048 78 K CA 2.354 58.463 56.287 -0.298 0.000 0.929 78 K CB -0.598 31.712 32.500 -0.316 0.000 0.713 78 K HN 0.147 nan 8.250 nan 0.000 0.439 79 T N 1.548 115.793 114.554 -0.515 0.000 2.624 79 T HA -0.193 4.155 4.350 -0.003 0.000 0.268 79 T C 1.756 176.297 174.700 -0.264 0.000 1.041 79 T CA 1.901 63.727 62.100 -0.456 0.000 1.159 79 T CB -0.390 68.096 68.868 -0.636 0.000 0.863 79 T HN 0.144 nan 8.240 nan 0.000 0.434 80 L N 0.718 121.792 121.223 -0.249 0.000 2.079 80 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 80 L C 2.455 179.265 176.870 -0.100 0.000 1.081 80 L CA 1.244 55.996 54.840 -0.146 0.000 0.752 80 L CB -0.501 41.488 42.059 -0.117 0.000 0.896 80 L HN 0.190 nan 8.230 nan 0.000 0.433 81 D N -0.706 119.627 120.400 -0.113 0.000 2.224 81 D HA -0.142 4.496 4.640 -0.003 0.000 0.205 81 D C 2.249 178.505 176.300 -0.073 0.000 0.965 81 D CA 0.908 54.862 54.000 -0.077 0.000 0.852 81 D CB 0.086 40.840 40.800 -0.077 0.000 0.947 81 D HN 0.458 nan 8.370 nan 0.000 0.494 82 Q N -0.397 119.344 119.800 -0.097 0.000 2.250 82 Q HA 0.078 4.416 4.340 -0.003 0.000 0.200 82 Q C -0.059 175.908 176.000 -0.056 0.000 0.941 82 Q CA 0.586 56.343 55.803 -0.077 0.000 0.872 82 Q CB 0.760 29.439 28.738 -0.098 0.000 0.965 82 Q HN 0.074 nan 8.270 nan 0.000 0.480 88 V N 3.016 122.941 119.914 0.019 0.000 2.735 88 V HA 0.595 4.713 4.120 -0.003 0.000 0.310 88 V C 0.184 176.299 176.094 0.035 0.000 1.061 88 V CA -0.918 61.388 62.300 0.010 0.000 0.913 88 V CB 2.111 33.928 31.823 -0.010 0.000 1.005 88 V HN 0.239 nan 8.190 nan 0.000 0.428 89 I N 2.098 122.693 120.570 0.043 0.000 2.797 89 I HA 0.845 5.013 4.170 -0.003 0.000 0.307 89 I C -1.112 175.046 176.117 0.068 0.000 1.033 89 I CA -0.908 60.462 61.300 0.117 0.000 1.071 89 I CB 2.048 40.188 38.000 0.232 0.000 1.255 89 I HN 0.579 nan 8.210 nan 0.000 0.445 90 L N 5.316 126.612 121.223 0.122 0.000 2.386 90 L HA 0.692 5.030 4.340 -0.003 0.000 0.271 90 L C -1.457 175.510 176.870 0.162 0.000 0.993 90 L CA -0.472 54.400 54.840 0.053 0.000 0.819 90 L CB 1.811 43.860 42.059 -0.017 0.000 1.294 90 L HN 0.651 nan 8.230 nan 0.000 0.414 91 I N 4.621 125.251 120.570 0.100 0.000 2.418 91 I HA 0.708 4.876 4.170 -0.003 0.000 0.287 91 I C 0.118 176.277 176.117 0.070 0.000 1.008 91 I CA -0.529 60.851 61.300 0.134 0.000 1.104 91 I CB 1.897 39.946 38.000 0.081 0.000 1.264 91 I HN 0.763 nan 8.210 nan 0.000 0.438 92 G N 4.370 113.215 108.800 0.075 0.000 2.721 92 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.462 92 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.462 92 G C -0.632 174.280 174.900 0.020 0.000 1.062 92 G CA -0.947 44.175 45.100 0.037 0.000 1.233 92 G HN 0.458 nan 8.290 nan 0.000 0.545 93 V N 2.469 122.392 119.914 0.014 0.000 2.443 93 V HA 0.581 4.699 4.120 -0.003 0.000 0.326 93 V C 1.502 177.584 176.094 -0.020 0.000 1.580 93 V CA 0.718 63.013 62.300 -0.009 0.000 1.629 93 V CB -0.122 31.688 31.823 -0.021 0.000 1.471 93 V HN 1.043 nan 8.190 nan 0.000 0.532 94 G N 1.134 109.921 108.800 -0.022 0.000 2.849 94 G HA2 0.190 4.148 3.960 -0.003 0.000 0.174 94 G HA3 0.190 4.148 3.960 -0.003 0.000 0.174 94 G C 0.630 175.507 174.900 -0.038 0.000 1.370 94 G CA -0.288 44.795 45.100 -0.028 0.000 1.040 94 G HN 0.395 nan 8.290 nan 0.000 0.582 95 N N -0.910 117.766 118.700 -0.041 0.000 2.043 95 N HA -0.130 4.608 4.740 -0.003 0.000 0.193 95 N C 2.214 177.693 175.510 -0.050 0.000 1.037 95 N CA 0.890 53.916 53.050 -0.040 0.000 0.851 95 N CB -0.181 38.283 38.487 -0.039 0.000 1.027 95 N HN 0.173 nan 8.380 nan 0.000 0.422 96 L N 0.662 121.827 121.223 -0.096 0.000 2.017 96 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 96 L C 2.403 179.288 176.870 0.025 0.000 1.073 96 L CA 1.658 56.415 54.840 -0.138 0.000 0.745 96 L CB -1.424 40.411 42.059 -0.373 0.000 0.894 96 L HN 0.249 nan 8.230 nan 0.000 0.432 97 G N -2.273 106.541 108.800 0.024 0.000 2.418 97 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.217 97 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.217 97 G C 1.520 176.458 174.900 0.063 0.000 1.158 97 G CA 1.259 46.407 45.100 0.079 0.000 0.771 97 G HN 0.396 nan 8.290 nan 0.000 0.545 98 T N 1.702 116.236 114.554 -0.033 0.000 2.746 98 T HA 0.033 4.381 4.350 -0.003 0.000 0.267 98 T C 2.816 177.430 174.700 -0.145 0.000 1.039 98 T CA 1.408 63.404 62.100 -0.174 0.000 1.142 98 T CB -0.369 68.381 68.868 -0.197 0.000 0.866 98 T HN 0.370 nan 8.240 nan 0.000 0.444 99 A N 0.772 123.594 122.820 0.004 0.000 1.940 99 A HA -0.064 4.254 4.320 -0.003 0.000 0.219 99 A C 1.985 179.668 177.584 0.165 0.000 1.176 99 A CA 1.361 53.455 52.037 0.095 0.000 0.631 99 A CB -0.926 18.125 19.000 0.084 0.000 0.814 99 A HN 0.432 nan 8.150 nan 0.000 0.446 100 F N -0.126 119.874 119.950 0.083 0.000 2.128 100 F HA 0.005 4.531 4.527 -0.001 0.000 0.295 100 F C 2.017 177.874 175.800 0.095 0.000 1.100 100 F CA 1.241 59.294 58.000 0.088 0.000 1.260 100 F CB -0.290 38.739 39.000 0.049 0.000 1.009 100 F HN 0.081 nan 8.300 nan 0.000 0.476 101 L N -1.316 120.052 121.223 0.242 0.000 2.353 101 L HA -0.219 4.118 4.340 -0.003 0.000 0.220 101 L C 1.662 178.659 176.870 0.211 0.000 1.133 101 L CA 1.314 56.236 54.840 0.138 0.000 0.798 101 L CB -0.628 41.425 42.059 -0.010 0.000 0.922 101 L HN 0.300 nan 8.230 nan 0.000 0.445 102 H N -3.481 115.681 119.070 0.153 0.000 2.750 102 H HA 0.061 4.615 4.556 -0.004 0.000 0.263 102 H C 0.190 175.589 175.328 0.118 0.000 0.964 102 H CA -0.689 55.423 56.048 0.106 0.000 1.205 102 H CB 0.541 30.342 29.762 0.066 0.000 1.454 102 H HN 0.081 nan 8.280 nan 0.000 0.503 103 Y N 2.610 122.988 120.300 0.130 0.000 2.788 103 Y HA -0.129 4.420 4.550 -0.002 0.000 0.341 103 Y C 0.372 176.302 175.900 0.049 0.000 1.258 103 Y CA 0.957 59.080 58.100 0.038 0.000 1.503 103 Y CB 0.243 38.664 38.460 -0.065 0.000 1.325 103 Y HN 0.196 nan 8.280 nan 0.000 0.614 112 K N 3.367 123.791 120.400 0.040 0.000 2.270 112 K HA 0.661 4.979 4.320 -0.003 0.000 0.255 112 K C -0.389 176.237 176.600 0.043 0.000 0.936 112 K CA -0.937 55.378 56.287 0.046 0.000 0.809 112 K CB 1.158 33.680 32.500 0.038 0.000 1.131 112 K HN 0.489 nan 8.250 nan 0.000 0.427 113 I N 3.699 124.300 120.570 0.052 0.000 2.379 113 I HA -0.041 4.127 4.170 -0.003 0.000 0.290 113 I C 1.262 177.406 176.117 0.045 0.000 1.063 113 I CA 0.115 61.441 61.300 0.043 0.000 1.351 113 I CB 1.341 39.367 38.000 0.043 0.000 1.410 113 I HN 0.739 nan 8.210 nan 0.000 0.505 114 S N 5.811 121.541 115.700 0.050 0.000 2.483 114 S HA 0.339 4.807 4.470 -0.003 0.000 0.221 114 S C 0.486 175.128 174.600 0.071 0.000 1.030 114 S CA -0.100 58.132 58.200 0.053 0.000 0.925 114 S CB 0.329 63.560 63.200 0.050 0.000 0.795 114 S HN 0.571 nan 8.310 nan 0.000 0.511 115 M N 0.837 120.489 119.600 0.088 0.000 2.421 115 M HA 0.708 5.186 4.480 -0.003 0.000 0.287 115 M C -1.322 174.992 176.300 0.023 0.000 1.183 115 M CA -0.552 54.803 55.300 0.092 0.000 0.916 115 M CB 2.467 35.134 32.600 0.111 0.000 1.701 115 M HN 0.191 nan 8.290 nan 0.000 0.470 116 A N 1.855 124.600 122.820 -0.125 0.000 2.384 116 A HA 1.009 5.327 4.320 -0.003 0.000 0.312 116 A C -1.747 175.615 177.584 -0.370 0.000 1.113 116 A CA -0.484 51.494 52.037 -0.100 0.000 0.779 116 A CB 1.205 20.173 19.000 -0.054 0.000 1.307 116 A HN 0.687 nan 8.150 nan 0.000 0.436 117 F N 0.266 120.279 119.950 0.104 0.000 2.565 117 F HA 0.612 5.137 4.527 -0.004 0.000 0.313 117 F C 0.048 175.879 175.800 0.050 0.000 1.091 117 F CA -0.263 57.801 58.000 0.107 0.000 0.915 117 F CB 2.495 41.549 39.000 0.090 0.000 1.208 117 F HN 0.651 nan 8.300 nan 0.000 0.453 118 D N 1.168 121.688 120.400 0.200 0.000 2.677 118 D HA 0.408 5.046 4.640 -0.003 0.000 0.298 118 D C -0.077 176.284 176.300 0.102 0.000 1.250 118 D CA -0.353 53.715 54.000 0.113 0.000 0.888 118 D CB 2.365 43.197 40.800 0.052 0.000 1.397 118 D HN 0.581 nan 8.370 nan 0.000 0.461 119 I N -1.587 119.021 120.570 0.063 0.000 4.139 119 I HA 0.340 4.508 4.170 -0.003 0.000 0.335 119 I C 0.365 176.502 176.117 0.033 0.000 1.327 119 I CA -0.262 61.067 61.300 0.049 0.000 1.112 119 I CB 0.295 38.318 38.000 0.037 0.000 1.058 119 I HN -0.054 nan 8.210 nan 0.000 0.396 120 N N 3.149 121.864 118.700 0.025 0.000 2.401 120 N HA 0.058 4.796 4.740 -0.003 0.000 0.255 120 N C 0.637 176.153 175.510 0.011 0.000 1.110 120 N CA 0.343 53.401 53.050 0.014 0.000 0.949 120 N CB 0.788 39.280 38.487 0.008 0.000 1.110 120 N HN 0.312 nan 8.380 nan 0.000 0.490 121 E N 1.315 121.522 120.200 0.011 0.000 2.338 121 E HA -0.127 4.221 4.350 -0.003 0.000 0.197 121 E C 1.097 177.697 176.600 -0.000 0.000 1.007 121 E CA 0.474 56.879 56.400 0.009 0.000 0.849 121 E CB 0.176 29.883 29.700 0.011 0.000 0.774 121 E HN 0.517 nan 8.360 nan 0.000 0.506 122 S N 0.509 116.208 115.700 -0.002 0.000 2.399 122 S HA -0.146 4.322 4.470 -0.003 0.000 0.231 122 S C 1.681 176.272 174.600 -0.014 0.000 1.022 122 S CA 1.266 59.462 58.200 -0.006 0.000 0.983 122 S CB 0.123 63.320 63.200 -0.004 0.000 0.803 122 S HN 0.176 nan 8.310 nan 0.000 0.480 123 K N -0.065 120.325 120.400 -0.016 0.000 2.244 123 K HA 0.268 4.585 4.320 -0.003 0.000 0.200 123 K C 0.360 176.931 176.600 -0.048 0.000 1.052 123 K CA 0.072 56.342 56.287 -0.029 0.000 0.980 123 K CB 0.075 32.561 32.500 -0.023 0.000 0.838 123 K HN 0.302 nan 8.250 nan 0.000 0.481 124 I N 1.780 122.330 120.570 -0.033 0.000 2.752 124 I HA -0.125 4.043 4.170 -0.003 0.000 0.289 124 I C 1.144 177.223 176.117 -0.063 0.000 1.197 124 I CA 0.992 62.266 61.300 -0.043 0.000 1.432 124 I CB 0.220 38.223 38.000 0.005 0.000 1.359 124 I HN 0.575 nan 8.210 nan 0.000 0.571 125 G N 3.488 112.217 108.800 -0.118 0.000 2.159 125 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.256 125 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.256 125 G C 0.243 175.076 174.900 -0.113 0.000 0.977 125 G CA 0.329 45.358 45.100 -0.117 0.000 0.652 125 G HN 0.851 nan 8.290 nan 0.000 0.531 126 T N -2.326 112.158 114.554 -0.117 0.000 2.950 126 T HA 0.721 5.069 4.350 -0.003 0.000 0.288 126 T C -0.330 174.294 174.700 -0.126 0.000 1.035 126 T CA -0.562 61.480 62.100 -0.096 0.000 1.028 126 T CB 2.591 71.423 68.868 -0.060 0.000 1.109 126 T HN 0.235 nan 8.240 nan 0.000 0.514 127 E N 0.510 120.656 120.200 -0.090 0.000 2.191 127 E HA 0.571 4.919 4.350 -0.003 0.000 0.278 127 E C -1.128 175.452 176.600 -0.033 0.000 0.972 127 E CA -0.937 55.415 56.400 -0.080 0.000 0.804 127 E CB 2.011 31.676 29.700 -0.060 0.000 1.110 127 E HN 0.406 nan 8.360 nan 0.000 0.394 128 V N 1.986 121.884 119.914 -0.027 0.000 2.444 128 V HA 0.399 4.517 4.120 -0.003 0.000 0.294 128 V C 0.797 176.926 176.094 0.059 0.000 1.022 128 V CA -0.093 62.217 62.300 0.017 0.000 0.850 128 V CB 1.402 33.197 31.823 -0.045 0.000 0.992 128 V HN 1.018 nan 8.190 nan 0.000 0.426 129 G N 3.618 112.533 108.800 0.191 0.000 2.225 129 G HA2 0.008 3.966 3.960 -0.003 0.000 0.267 129 G HA3 0.008 3.966 3.960 -0.003 0.000 0.267 129 G C 1.193 176.156 174.900 0.105 0.000 1.024 129 G CA 0.825 46.062 45.100 0.228 0.000 0.784 129 G HN 2.353 nan 8.290 nan 0.000 0.507 130 G N -3.230 105.604 108.800 0.058 0.000 2.179 130 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.260 130 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.260 130 G C 0.362 175.262 174.900 0.001 0.000 0.977 130 G CA 0.605 45.719 45.100 0.023 0.000 0.641 130 G HN 1.660 nan 8.290 nan 0.000 0.533 131 V N 3.065 122.975 119.914 -0.007 0.000 2.398 131 V HA 0.533 4.651 4.120 -0.003 0.000 0.286 131 V C -1.554 174.473 176.094 -0.111 0.000 1.026 131 V CA -1.630 60.648 62.300 -0.035 0.000 0.868 131 V CB 1.904 33.721 31.823 -0.010 0.000 0.982 131 V HN 0.196 nan 8.190 nan 0.000 0.443 132 P HA 0.181 nan 4.420 nan 0.000 0.275 132 P C -0.717 176.256 177.300 -0.546 0.000 1.227 132 P CA -0.048 62.822 63.100 -0.383 0.000 0.781 132 P CB 1.245 32.642 31.700 -0.506 0.000 0.906 133 V N 4.950 124.569 119.914 -0.491 0.000 2.383 133 V HA 0.225 4.343 4.120 -0.003 0.000 0.275 133 V C 0.016 175.802 176.094 -0.514 0.000 1.036 133 V CA -0.236 61.817 62.300 -0.412 0.000 0.889 133 V CB -0.503 31.202 31.823 -0.197 0.000 0.985 133 V HN 0.409 nan 8.190 nan 0.000 0.459 134 Y N 2.048 122.174 120.300 -0.291 0.000 2.488 134 Y HA 0.402 4.950 4.550 -0.004 0.000 0.325 134 Y C 0.805 176.715 175.900 0.016 0.000 1.204 134 Y CA -1.036 56.971 58.100 -0.155 0.000 1.229 134 Y CB 0.758 39.068 38.460 -0.250 0.000 1.274 134 Y HN 0.510 nan 8.280 nan 0.000 0.493 135 N N 1.538 120.410 118.700 0.287 0.000 2.497 135 N HA -0.046 4.692 4.740 -0.003 0.000 0.268 135 N C 0.795 176.510 175.510 0.343 0.000 1.171 135 N CA 0.109 53.297 53.050 0.230 0.000 0.948 135 N CB 0.955 39.529 38.487 0.146 0.000 1.069 135 N HN 0.785 nan 8.380 nan 0.000 0.460 136 L N 3.916 125.304 121.223 0.275 0.000 2.137 136 L HA -0.206 4.132 4.340 -0.003 0.000 0.213 136 L C 1.256 178.156 176.870 0.049 0.000 1.085 136 L CA 1.841 56.787 54.840 0.175 0.000 0.760 136 L CB -0.411 41.700 42.059 0.087 0.000 0.893 136 L HN 0.573 nan 8.230 nan 0.000 0.434 137 D N -0.386 120.042 120.400 0.047 0.000 2.221 137 D HA -0.161 4.477 4.640 -0.003 0.000 0.204 137 D C 1.446 177.713 176.300 -0.055 0.000 0.982 137 D CA 1.273 55.269 54.000 -0.008 0.000 0.857 137 D CB -0.214 40.589 40.800 0.004 0.000 0.934 137 D HN 0.452 nan 8.370 nan 0.000 0.475 138 D N -0.255 120.114 120.400 -0.051 0.000 2.340 138 D HA -0.009 4.629 4.640 -0.003 0.000 0.220 138 D C 2.001 178.139 176.300 -0.270 0.000 1.039 138 D CA -0.146 53.706 54.000 -0.246 0.000 0.866 138 D CB 0.065 40.612 40.800 -0.422 0.000 0.913 138 D HN 0.123 nan 8.370 nan 0.000 0.523 139 L N 1.225 122.328 121.223 -0.199 0.000 1.997 139 L HA -0.253 4.085 4.340 -0.003 0.000 0.216 139 L C 1.830 178.555 176.870 -0.242 0.000 1.074 139 L CA 1.915 56.514 54.840 -0.402 0.000 0.763 139 L CB -0.172 41.585 42.059 -0.503 0.000 0.890 139 L HN -0.176 nan 8.230 nan 0.000 0.434 140 E N -0.588 119.502 120.200 -0.182 0.000 2.110 140 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 140 E C 2.144 178.690 176.600 -0.091 0.000 0.988 140 E CA 1.599 57.925 56.400 -0.122 0.000 0.804 140 E CB -0.260 29.381 29.700 -0.097 0.000 0.745 140 E HN 0.815 nan 8.360 nan 0.000 0.458 141 Q N -0.930 118.797 119.800 -0.123 0.000 2.245 141 Q HA -0.049 4.289 4.340 -0.003 0.000 0.201 141 Q C 1.482 177.510 176.000 0.046 0.000 0.955 141 Q CA 1.343 57.107 55.803 -0.066 0.000 0.870 141 Q CB -0.222 28.459 28.738 -0.094 0.000 0.945 141 Q HN 0.486 nan 8.270 nan 0.000 0.461 142 H N -0.010 119.035 119.070 -0.043 0.000 2.486 142 H HA 0.199 4.753 4.556 -0.004 0.000 0.287 142 H C 0.038 175.347 175.328 -0.032 0.000 1.010 142 H CA -0.143 55.870 56.048 -0.059 0.000 1.324 142 H CB 0.903 30.607 29.762 -0.096 0.000 1.446 142 H HN -0.014 nan 8.280 nan 0.000 0.537 143 V N 2.387 122.354 119.914 0.089 0.000 2.555 143 V HA 0.004 4.121 4.120 -0.003 0.000 0.286 143 V C 0.362 176.462 176.094 0.009 0.000 1.044 143 V CA 0.564 62.882 62.300 0.030 0.000 1.026 143 V CB 1.541 33.337 31.823 -0.045 0.000 0.981 143 V HN 0.387 nan 8.190 nan 0.000 0.480 144 K N 1.963 122.369 120.400 0.010 0.000 2.572 144 K HA 0.240 4.558 4.320 -0.003 0.000 0.234 144 K C 0.578 177.176 176.600 -0.002 0.000 1.374 144 K CA -0.233 56.055 56.287 0.003 0.000 0.771 144 K CB 0.304 32.808 32.500 0.006 0.000 1.738 144 K HN 0.512 nan 8.250 nan 0.000 0.388 145 D N 1.451 121.853 120.400 0.002 0.000 2.389 145 D HA 0.030 4.668 4.640 -0.003 0.000 0.206 145 D C -0.362 175.938 176.300 -0.000 0.000 1.055 145 D CA 0.435 54.435 54.000 -0.000 0.000 0.856 145 D CB 0.392 41.192 40.800 0.001 0.000 0.957 145 D HN 0.133 nan 8.370 nan 0.000 0.509 146 E N 0.443 120.645 120.200 0.004 0.000 2.452 146 E HA 0.088 4.436 4.350 -0.003 0.000 0.261 146 E C 0.610 177.206 176.600 -0.007 0.000 0.987 146 E CA 0.296 56.699 56.400 0.005 0.000 0.926 146 E CB 0.718 30.431 29.700 0.021 0.000 0.934 146 E HN -0.182 nan 8.360 nan 0.000 0.452 147 S N 0.623 116.316 115.700 -0.012 0.000 2.578 147 S HA 0.181 4.649 4.470 -0.003 0.000 0.228 147 S C -0.063 174.517 174.600 -0.034 0.000 1.022 147 S CA -0.361 57.827 58.200 -0.020 0.000 0.967 147 S CB 0.750 63.940 63.200 -0.016 0.000 0.914 147 S HN 0.220 nan 8.310 nan 0.000 0.515 148 V N 1.831 121.724 119.914 -0.035 0.000 2.588 148 V HA 0.831 4.949 4.120 -0.003 0.000 0.304 148 V C -0.653 175.411 176.094 -0.050 0.000 1.042 148 V CA -0.861 61.407 62.300 -0.054 0.000 0.877 148 V CB 1.508 33.297 31.823 -0.058 0.000 0.996 148 V HN 0.270 nan 8.190 nan 0.000 0.425 149 A N 5.485 128.265 122.820 -0.066 0.000 2.343 149 A HA 0.896 5.213 4.320 -0.003 0.000 0.316 149 A C -0.840 176.689 177.584 -0.092 0.000 1.104 149 A CA -0.544 51.455 52.037 -0.063 0.000 0.768 149 A CB 0.916 19.880 19.000 -0.060 0.000 1.213 149 A HN 0.774 nan 8.150 nan 0.000 0.456 150 I N 2.238 122.735 120.570 -0.122 0.000 2.331 150 I HA 0.258 4.425 4.170 -0.003 0.000 0.292 150 I C -0.767 175.296 176.117 -0.090 0.000 0.998 150 I CA -0.542 60.646 61.300 -0.187 0.000 1.267 150 I CB 1.461 39.194 38.000 -0.445 0.000 1.386 150 I HN 0.469 nan 8.210 nan 0.000 0.476 151 L N 7.058 128.267 121.223 -0.024 0.000 2.294 151 L HA 0.407 4.745 4.340 -0.003 0.000 0.283 151 L C 0.422 177.337 176.870 0.076 0.000 1.015 151 L CA 0.150 55.005 54.840 0.024 0.000 0.831 151 L CB 1.004 43.082 42.059 0.032 0.000 1.217 151 L HN 0.685 nan 8.230 nan 0.000 0.420 152 T N 1.708 116.285 114.554 0.038 0.000 3.584 152 T HA 0.444 4.792 4.350 -0.003 0.000 0.259 152 T C -0.079 174.617 174.700 -0.007 0.000 1.009 152 T CA -0.248 61.859 62.100 0.013 0.000 1.103 152 T CB -0.341 68.531 68.868 0.007 0.000 1.099 152 T HN 0.265 nan 8.240 nan 0.000 0.539 153 V N -2.106 117.814 119.914 0.011 0.000 3.093 153 V HA 0.861 4.979 4.120 -0.003 0.000 0.320 153 V C -2.757 173.341 176.094 0.007 0.000 1.093 153 V CA -3.028 59.277 62.300 0.007 0.000 1.016 153 V CB 0.659 32.491 31.823 0.015 0.000 1.096 153 V HN 0.089 nan 8.190 nan 0.000 0.452 154 P HA 0.271 nan 4.420 nan 0.000 0.269 154 P C 0.723 178.034 177.300 0.019 0.000 1.209 154 P CA 0.390 63.495 63.100 0.009 0.000 0.776 154 P CB 0.729 32.432 31.700 0.006 0.000 0.876 155 A N 2.530 125.367 122.820 0.028 0.000 1.986 155 A HA -0.186 4.131 4.320 -0.003 0.000 0.220 155 A C 2.112 179.706 177.584 0.017 0.000 1.171 155 A CA 2.000 54.056 52.037 0.032 0.000 0.640 155 A CB -1.539 17.487 19.000 0.043 0.000 0.811 155 A HN 0.468 nan 8.150 nan 0.000 0.451 156 V N -0.629 119.293 119.914 0.013 0.000 2.594 156 V HA -0.114 4.004 4.120 -0.003 0.000 0.253 156 V C 2.441 178.536 176.094 0.002 0.000 1.069 156 V CA 2.214 64.518 62.300 0.006 0.000 1.082 156 V CB -0.446 31.381 31.823 0.006 0.000 0.680 156 V HN 0.597 nan 8.190 nan 0.000 0.469 157 A N -1.124 121.698 122.820 0.003 0.000 2.195 157 A HA 0.454 4.772 4.320 -0.003 0.000 0.210 157 A C 2.251 179.832 177.584 -0.006 0.000 1.165 157 A CA 1.094 53.131 52.037 -0.001 0.000 0.806 157 A CB -0.367 18.634 19.000 0.003 0.000 0.847 157 A HN 0.696 nan 8.150 nan 0.000 0.482 158 A N -0.401 122.418 122.820 -0.002 0.000 1.898 158 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 158 A C 2.119 179.691 177.584 -0.020 0.000 1.181 158 A CA 1.908 53.941 52.037 -0.005 0.000 0.620 158 A CB -0.411 18.592 19.000 0.006 0.000 0.819 158 A HN 0.472 nan 8.150 nan 0.000 0.442 159 Q N 0.170 119.957 119.800 -0.022 0.000 2.079 159 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 159 Q C 2.293 178.273 176.000 -0.033 0.000 0.974 159 Q CA 2.228 58.013 55.803 -0.030 0.000 0.840 159 Q CB -0.518 28.204 28.738 -0.028 0.000 0.898 159 Q HN 0.581 nan 8.270 nan 0.000 0.430 160 S N -0.850 114.832 115.700 -0.029 0.000 2.368 160 S HA -0.088 4.380 4.470 -0.003 0.000 0.225 160 S C 1.888 176.462 174.600 -0.042 0.000 1.030 160 S CA 1.173 59.354 58.200 -0.032 0.000 0.999 160 S CB -0.338 62.847 63.200 -0.026 0.000 0.844 160 S HN 0.485 nan 8.310 nan 0.000 0.459 161 I N 1.048 121.592 120.570 -0.043 0.000 2.179 161 I HA -0.154 4.014 4.170 -0.003 0.000 0.242 161 I C 2.651 178.728 176.117 -0.066 0.000 1.088 161 I CA 1.551 62.816 61.300 -0.058 0.000 1.357 161 I CB -0.960 37.011 38.000 -0.048 0.000 1.051 161 I HN 0.321 nan 8.210 nan 0.000 0.409 162 T N 0.252 114.773 114.554 -0.055 0.000 2.720 162 T HA -0.197 4.151 4.350 -0.003 0.000 0.268 162 T C 1.482 176.145 174.700 -0.062 0.000 1.037 162 T CA 1.667 63.731 62.100 -0.059 0.000 1.144 162 T CB -0.334 68.502 68.868 -0.054 0.000 0.864 162 T HN 0.311 nan 8.240 nan 0.000 0.444 163 D N 0.841 121.208 120.400 -0.055 0.000 2.117 163 D HA -0.040 4.598 4.640 -0.003 0.000 0.197 163 D C 2.397 178.663 176.300 -0.056 0.000 0.987 163 D CA 0.983 54.953 54.000 -0.051 0.000 0.829 163 D CB -0.224 40.551 40.800 -0.042 0.000 0.961 163 D HN 0.351 nan 8.370 nan 0.000 0.460 164 R N 0.061 120.522 120.500 -0.065 0.000 2.075 164 R HA 0.008 4.346 4.340 -0.003 0.000 0.232 164 R C 2.565 178.813 176.300 -0.088 0.000 1.126 164 R CA 0.523 56.577 56.100 -0.078 0.000 0.963 164 R CB -0.314 29.930 30.300 -0.093 0.000 0.858 164 R HN 0.201 nan 8.270 nan 0.000 0.435 165 L N 0.607 121.773 121.223 -0.094 0.000 2.012 165 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 165 L C 2.580 179.407 176.870 -0.071 0.000 1.073 165 L CA 1.357 56.140 54.840 -0.095 0.000 0.748 165 L CB -0.781 41.222 42.059 -0.094 0.000 0.891 165 L HN 0.164 nan 8.230 nan 0.000 0.431 166 V N -2.490 117.386 119.914 -0.064 0.000 2.343 166 V HA -0.204 3.914 4.120 -0.003 0.000 0.247 166 V C 2.612 178.688 176.094 -0.030 0.000 1.051 166 V CA 1.544 63.814 62.300 -0.050 0.000 1.036 166 V CB -1.376 30.410 31.823 -0.061 0.000 0.654 166 V HN 0.326 nan 8.190 nan 0.000 0.451 167 A N 0.673 123.471 122.820 -0.037 0.000 1.978 167 A HA -0.042 4.276 4.320 -0.003 0.000 0.220 167 A C 2.173 179.737 177.584 -0.034 0.000 1.170 167 A CA 2.209 54.227 52.037 -0.031 0.000 0.636 167 A CB -0.735 18.242 19.000 -0.038 0.000 0.810 167 A HN 0.623 nan 8.150 nan 0.000 0.448 168 L N -1.216 119.979 121.223 -0.047 0.000 2.591 168 L HA 0.216 4.554 4.340 -0.003 0.000 0.228 168 L C 1.464 178.314 176.870 -0.034 0.000 1.133 168 L CA 0.444 55.255 54.840 -0.048 0.000 0.880 168 L CB -0.159 41.856 42.059 -0.073 0.000 1.033 168 L HN 0.585 nan 8.230 nan 0.000 0.450 169 G N 0.896 109.682 108.800 -0.023 0.000 2.149 169 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.235 169 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.235 169 G C -0.035 174.858 174.900 -0.013 0.000 1.018 169 G CA -0.377 44.719 45.100 -0.007 0.000 0.728 169 G HN 0.170 nan 8.290 nan 0.000 0.508 170 I N 0.132 120.684 120.570 -0.030 0.000 2.588 170 I HA 0.319 4.487 4.170 -0.003 0.000 0.283 170 I C 1.408 177.504 176.117 -0.034 0.000 1.119 170 I CA 0.104 61.381 61.300 -0.038 0.000 1.419 170 I CB 1.122 39.087 38.000 -0.057 0.000 1.394 170 I HN -0.028 nan 8.210 nan 0.000 0.562 171 K N 3.887 124.268 120.400 -0.032 0.000 2.367 171 K HA 0.377 4.695 4.320 -0.003 0.000 0.195 171 K C 0.406 176.972 176.600 -0.057 0.000 1.060 171 K CA 0.107 56.381 56.287 -0.022 0.000 1.022 171 K CB 0.979 33.483 32.500 0.005 0.000 0.894 171 K HN 0.741 nan 8.250 nan 0.000 0.540 172 G N 0.971 109.725 108.800 -0.077 0.000 2.731 172 G HA2 0.631 4.589 3.960 -0.003 0.000 0.298 172 G HA3 0.631 4.589 3.960 -0.003 0.000 0.298 172 G C -1.256 173.576 174.900 -0.113 0.000 1.424 172 G CA -0.527 44.505 45.100 -0.114 0.000 1.029 172 G HN -0.024 nan 8.290 nan 0.000 0.518 173 I N 1.764 122.265 120.570 -0.116 0.000 2.466 173 I HA 0.325 4.493 4.170 -0.003 0.000 0.289 173 I C -0.474 175.599 176.117 -0.072 0.000 1.026 173 I CA -0.719 60.531 61.300 -0.084 0.000 1.078 173 I CB 2.489 40.453 38.000 -0.060 0.000 1.249 173 I HN 0.307 nan 8.210 nan 0.000 0.429 174 L N 6.506 127.690 121.223 -0.064 0.000 2.312 174 L HA 0.327 4.664 4.340 -0.003 0.000 0.287 174 L C -0.014 176.891 176.870 0.059 0.000 1.091 174 L CA -0.207 54.631 54.840 -0.004 0.000 0.846 174 L CB 0.101 42.137 42.059 -0.038 0.000 1.219 174 L HN 0.559 nan 8.230 nan 0.000 0.439 175 N N 5.038 123.809 118.700 0.118 0.000 2.555 175 N HA 0.043 4.781 4.740 -0.003 0.000 0.244 175 N C -0.762 174.938 175.510 0.317 0.000 1.114 175 N CA 0.073 53.234 53.050 0.185 0.000 0.963 175 N CB 0.053 38.633 38.487 0.153 0.000 1.276 175 N HN 0.548 nan 8.380 nan 0.000 0.510 176 F N 3.707 123.730 119.950 0.122 0.000 2.611 176 F HA 0.199 4.724 4.527 -0.004 0.000 0.321 176 F C 0.094 175.959 175.800 0.108 0.000 1.208 176 F CA -0.482 57.591 58.000 0.121 0.000 1.249 176 F CB 0.089 39.181 39.000 0.153 0.000 1.514 176 F HN 0.339 nan 8.300 nan 0.000 0.561 177 T N -1.256 113.538 114.554 0.400 0.000 2.894 177 T HA 0.338 4.686 4.350 -0.003 0.000 0.309 177 T C -2.587 172.307 174.700 0.323 0.000 1.208 177 T CA -1.858 60.394 62.100 0.253 0.000 1.016 177 T CB 1.980 70.937 68.868 0.149 0.000 1.192 177 T HN -0.136 nan 8.240 nan 0.000 0.491 178 P HA 0.197 nan 4.420 nan 0.000 0.230 178 P C 0.427 177.835 177.300 0.180 0.000 1.158 178 P CA 0.420 63.658 63.100 0.230 0.000 0.769 178 P CB -0.218 31.559 31.700 0.128 0.000 0.807 179 A N 0.736 123.615 122.820 0.098 0.000 2.477 179 A HA 0.171 4.489 4.320 -0.003 0.000 0.246 179 A C 0.360 177.852 177.584 -0.153 0.000 1.078 179 A CA -0.115 51.918 52.037 -0.007 0.000 0.770 179 A CB -0.100 18.895 19.000 -0.008 0.000 1.011 179 A HN 0.039 nan 8.150 nan 0.000 0.494 180 R N 2.496 122.910 120.500 -0.143 0.000 2.196 180 R HA 0.321 4.659 4.340 -0.003 0.000 0.340 180 R C -0.896 175.321 176.300 -0.139 0.000 1.043 180 R CA -0.191 55.785 56.100 -0.206 0.000 0.883 180 R CB 0.520 30.750 30.300 -0.118 0.000 1.078 180 R HN 0.658 nan 8.270 nan 0.000 0.462 181 L N 3.165 124.295 121.223 -0.155 0.000 2.349 181 L HA 0.185 4.523 4.340 -0.003 0.000 0.275 181 L C 0.197 177.019 176.870 -0.079 0.000 1.115 181 L CA -0.231 54.550 54.840 -0.099 0.000 0.820 181 L CB 0.624 42.628 42.059 -0.092 0.000 1.135 181 L HN 0.509 nan 8.230 nan 0.000 0.445 182 N N 2.442 121.104 118.700 -0.062 0.000 2.420 182 N HA 0.420 5.158 4.740 -0.003 0.000 0.249 182 N C -0.900 174.573 175.510 -0.060 0.000 1.033 182 N CA -0.393 52.624 53.050 -0.054 0.000 0.944 182 N CB 1.298 39.760 38.487 -0.042 0.000 1.113 182 N HN 0.354 nan 8.380 nan 0.000 0.502 183 V N 0.288 120.160 119.914 -0.069 0.000 3.114 183 V HA 0.672 4.790 4.120 -0.003 0.000 0.308 183 V C -2.535 173.500 176.094 -0.100 0.000 1.168 183 V CA -2.314 59.930 62.300 -0.093 0.000 1.015 183 V CB 1.187 32.940 31.823 -0.118 0.000 1.050 183 V HN 0.348 nan 8.190 nan 0.000 0.433 184 P HA 0.141 nan 4.420 nan 0.000 0.266 184 P C 0.850 178.044 177.300 -0.177 0.000 1.193 184 P CA 0.044 63.066 63.100 -0.130 0.000 0.770 184 P CB 0.472 32.061 31.700 -0.185 0.000 0.836 185 E N 2.243 122.420 120.200 -0.039 0.000 2.265 185 E HA -0.247 4.101 4.350 -0.003 0.000 0.196 185 E C 1.256 177.849 176.600 -0.011 0.000 0.996 185 E CA 1.394 57.785 56.400 -0.016 0.000 0.832 185 E CB -0.766 28.953 29.700 0.032 0.000 0.756 185 E HN 0.702 nan 8.360 nan 0.000 0.491 186 H N 0.675 119.739 119.070 -0.010 0.000 2.555 186 H HA 0.117 4.671 4.556 -0.003 0.000 0.269 186 H C 0.496 175.815 175.328 -0.016 0.000 0.988 186 H CA -0.137 55.904 56.048 -0.011 0.000 1.178 186 H CB -0.073 29.681 29.762 -0.012 0.000 1.373 186 H HN -0.008 nan 8.280 nan 0.000 0.588 187 I N 2.913 123.239 120.570 -0.405 0.000 2.379 187 I HA 0.083 4.251 4.170 -0.003 0.000 0.290 187 I C 0.764 176.812 176.117 -0.116 0.000 1.063 187 I CA -0.467 60.681 61.300 -0.254 0.000 1.351 187 I CB 0.513 38.343 38.000 -0.283 0.000 1.410 187 I HN 0.083 nan 8.210 nan 0.000 0.505 188 R N 7.103 127.558 120.500 -0.075 0.000 2.316 188 R HA 0.360 4.698 4.340 -0.003 0.000 0.314 188 R C -0.834 175.430 176.300 -0.060 0.000 1.069 188 R CA -0.054 56.020 56.100 -0.043 0.000 0.959 188 R CB 0.279 30.543 30.300 -0.060 0.000 0.987 188 R HN 0.382 nan 8.270 nan 0.000 0.446 189 I N 5.478 126.061 120.570 0.021 0.000 2.362 189 I HA 0.223 4.390 4.170 -0.003 0.000 0.289 189 I C -0.487 175.769 176.117 0.233 0.000 0.994 189 I CA -0.837 60.492 61.300 0.048 0.000 1.158 189 I CB 1.305 39.316 38.000 0.020 0.000 1.315 189 I HN 0.626 nan 8.210 nan 0.000 0.451 190 H N 4.768 123.845 119.070 0.013 0.000 2.597 190 H HA 0.303 4.856 4.556 -0.004 0.000 0.303 190 H C -0.168 175.198 175.328 0.064 0.000 1.057 190 H CA -0.224 55.835 56.048 0.019 0.000 1.261 190 H CB 0.478 30.234 29.762 -0.009 0.000 1.397 190 H HN 0.441 nan 8.280 nan 0.000 0.461 191 H N 4.985 124.086 119.070 0.052 0.000 2.552 191 H HA 0.258 4.812 4.556 -0.003 0.000 0.311 191 H C -0.812 174.491 175.328 -0.041 0.000 1.071 191 H CA -0.756 55.301 56.048 0.015 0.000 1.307 191 H CB 0.614 30.385 29.762 0.014 0.000 1.416 191 H HN 0.386 nan 8.280 nan 0.000 0.464 192 I N 4.979 125.393 120.570 -0.261 0.000 2.418 192 I HA 0.193 4.361 4.170 -0.003 0.000 0.287 192 I C -0.534 175.366 176.117 -0.361 0.000 1.008 192 I CA -0.401 60.632 61.300 -0.445 0.000 1.104 192 I CB 1.273 38.800 38.000 -0.788 0.000 1.264 192 I HN 0.735 nan 8.210 nan 0.000 0.438 193 D N 4.251 124.454 120.400 -0.329 0.000 2.977 193 D HA 0.288 4.926 4.640 -0.003 0.000 0.220 193 D C 0.462 176.739 176.300 -0.037 0.000 1.267 193 D CA -0.568 53.364 54.000 -0.114 0.000 0.884 193 D CB 1.881 42.550 40.800 -0.219 0.000 1.667 193 D HN 0.262 nan 8.370 nan 0.000 0.536 194 L N 4.240 125.506 121.223 0.072 0.000 1.989 194 L HA 0.029 4.367 4.340 -0.003 0.000 0.211 194 L C 2.077 178.969 176.870 0.037 0.000 1.071 194 L CA 2.724 57.603 54.840 0.064 0.000 0.749 194 L CB -0.735 41.380 42.059 0.094 0.000 0.890 194 L HN 0.660 nan 8.230 nan 0.000 0.431 195 A N -1.471 121.374 122.820 0.042 0.000 1.902 195 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 195 A C 2.305 179.909 177.584 0.033 0.000 1.181 195 A CA 1.969 54.031 52.037 0.042 0.000 0.623 195 A CB -1.093 17.937 19.000 0.051 0.000 0.818 195 A HN 0.319 nan 8.150 nan 0.000 0.443 196 V N 0.192 120.112 119.914 0.011 0.000 2.295 196 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 196 V C 2.624 178.712 176.094 -0.009 0.000 1.049 196 V CA 2.149 64.448 62.300 -0.002 0.000 1.024 196 V CB -0.640 31.156 31.823 -0.046 0.000 0.648 196 V HN 0.522 nan 8.190 nan 0.000 0.447 197 E N -0.004 120.179 120.200 -0.028 0.000 2.058 197 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 197 E C 2.220 178.831 176.600 0.018 0.000 0.997 197 E CA 1.254 57.643 56.400 -0.019 0.000 0.801 197 E CB -0.409 29.271 29.700 -0.032 0.000 0.746 197 E HN 0.499 nan 8.360 nan 0.000 0.450 198 L N 0.721 121.963 121.223 0.031 0.000 2.046 198 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 198 L C 2.842 179.759 176.870 0.078 0.000 1.077 198 L CA 1.214 56.086 54.840 0.053 0.000 0.747 198 L CB -0.360 41.729 42.059 0.050 0.000 0.896 198 L HN 0.193 nan 8.230 nan 0.000 0.432 199 Q N -0.707 119.138 119.800 0.075 0.000 2.096 199 Q HA -0.262 4.076 4.340 -0.003 0.000 0.204 199 Q C 2.388 178.476 176.000 0.147 0.000 0.982 199 Q CA 2.158 58.024 55.803 0.104 0.000 0.850 199 Q CB -0.030 28.756 28.738 0.080 0.000 0.901 199 Q HN 0.397 nan 8.270 nan 0.000 0.422 200 S N -0.252 115.512 115.700 0.108 0.000 2.345 200 S HA -0.141 4.327 4.470 -0.003 0.000 0.220 200 S C 1.864 176.588 174.600 0.206 0.000 1.031 200 S CA 1.050 59.326 58.200 0.126 0.000 0.996 200 S CB -0.338 62.892 63.200 0.051 0.000 0.882 200 S HN 0.441 nan 8.310 nan 0.000 0.445 201 L N 1.847 123.159 121.223 0.148 0.000 2.012 201 L HA -0.021 4.317 4.340 -0.003 0.000 0.210 201 L C 2.344 179.360 176.870 0.243 0.000 1.073 201 L CA 1.774 56.713 54.840 0.165 0.000 0.748 201 L CB -0.826 41.284 42.059 0.086 0.000 0.891 201 L HN 0.238 nan 8.230 nan 0.000 0.431 202 V N -1.107 118.926 119.914 0.198 0.000 2.332 202 V HA -0.353 3.765 4.120 -0.003 0.000 0.248 202 V C 2.264 178.501 176.094 0.239 0.000 1.055 202 V CA 2.138 64.547 62.300 0.182 0.000 1.038 202 V CB -0.956 30.944 31.823 0.129 0.000 0.651 202 V HN 0.614 nan 8.190 nan 0.000 0.450 203 Y N -0.162 120.258 120.300 0.200 0.000 2.165 203 Y HA -0.324 4.223 4.550 -0.004 0.000 0.286 203 Y C 2.268 178.380 175.900 0.353 0.000 1.155 203 Y CA 2.197 60.454 58.100 0.261 0.000 1.164 203 Y CB -0.332 38.221 38.460 0.156 0.000 0.978 203 Y HN 0.276 nan 8.280 nan 0.000 0.513 204 F N 0.077 120.286 119.950 0.432 0.000 2.102 204 F HA -0.266 4.259 4.527 -0.002 0.000 0.298 204 F C 1.908 177.866 175.800 0.263 0.000 1.105 204 F CA 1.805 60.072 58.000 0.445 0.000 1.239 204 F CB -0.489 38.689 39.000 0.297 0.000 0.991 204 F HN -0.009 nan 8.300 nan 0.000 0.474 205 L N 0.176 121.616 121.223 0.360 0.000 2.046 205 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 205 L C 2.342 179.178 176.870 -0.057 0.000 1.077 205 L CA 1.590 56.534 54.840 0.173 0.000 0.747 205 L CB -0.711 41.450 42.059 0.170 0.000 0.896 205 L HN 0.091 nan 8.230 nan 0.000 0.432 206 K N -1.115 119.214 120.400 -0.118 0.000 2.288 206 K HA -0.092 4.226 4.320 -0.003 0.000 0.201 206 K C 1.595 177.797 176.600 -0.663 0.000 1.048 206 K CA 0.946 57.022 56.287 -0.350 0.000 0.956 206 K CB 0.063 32.337 32.500 -0.376 0.000 0.746 206 K HN 0.436 nan 8.250 nan 0.000 0.461 207 H N -2.496 116.233 119.070 -0.567 0.000 2.788 207 H HA 0.101 4.654 4.556 -0.004 0.000 0.262 207 H C 0.239 175.001 175.328 -0.943 0.000 0.968 207 H CA 0.527 56.061 56.048 -0.856 0.000 1.218 207 H CB 0.526 29.526 29.762 -1.270 0.000 1.443 207 H HN 0.076 nan 8.280 nan 0.000 0.478 208 Y N -0.329 119.736 120.300 -0.391 0.000 2.641 208 Y HA 0.435 4.982 4.550 -0.004 0.000 0.248 208 Y C 0.546 176.184 175.900 -0.436 0.000 1.170 208 Y CA -0.408 57.384 58.100 -0.514 0.000 1.201 208 Y CB 0.679 38.628 38.460 -0.852 0.000 1.232 208 Y HN -0.063 nan 8.280 nan 0.000 0.537 209 S N 0.000 115.569 115.700 -0.219 0.000 2.498 209 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 209 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 209 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517