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 2jax_1_A DATA FIRST_RESID 8 DATA SEQUENCE LGIIVGIDDS PAAQVAVRWA ARDAELRKIP LTLVHAVSXX XXXXXXXXXX DATA SEQUENCE XXXXRWQQDH GRHLIDDALK VVEQASLRAG PPTVHSEIVP AAAVPTLVDX DATA SEQUENCE SKDAVLXVVG CLGSGRWPGR LLGSVSSGLL RHAHCPVVII HDXXXXXXXX DATA SEQUENCE XXAPVLVGVD GSSASELATA IAFDEASRRN VDLVALHAWS DVDVSEWPGI DATA SEQUENCE DWPATQSXAE QVLAERLAGW QERYPNVAIT RVVVRDQPAR QLVQRSEEAQ DATA SEQUENCE LVVVGSRGRG GYAGXLVGSV GETVAQLART PVIVARE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.850 176.870 -0.033 0.000 1.165 8 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 8 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 9 G N 1.536 110.320 108.800 -0.026 0.000 2.512 9 G HA2 -0.186 3.778 3.960 0.006 0.000 0.240 9 G HA3 -0.186 3.778 3.960 0.006 0.000 0.240 9 G C -0.361 174.509 174.900 -0.051 0.000 1.246 9 G CA -0.027 45.054 45.100 -0.032 0.000 0.919 9 G HN 1.180 nan 8.290 nan 0.000 0.577 10 I N -0.640 119.886 120.570 -0.075 0.000 2.330 10 I HA 0.671 4.845 4.170 0.006 0.000 0.286 10 I C 0.613 176.671 176.117 -0.099 0.000 1.025 10 I CA -1.060 60.177 61.300 -0.104 0.000 1.197 10 I CB 0.566 38.463 38.000 -0.170 0.000 1.358 10 I HN 0.540 nan 8.210 nan 0.000 0.467 11 I N 5.759 126.282 120.570 -0.079 0.000 3.060 11 I HA 0.222 4.396 4.170 0.006 0.000 0.285 11 I C 0.153 176.227 176.117 -0.072 0.000 1.190 11 I CA -0.345 60.914 61.300 -0.068 0.000 1.363 11 I CB 1.455 39.422 38.000 -0.056 0.000 1.396 11 I HN 0.547 nan 8.210 nan 0.000 0.607 12 V N 3.931 123.813 119.914 -0.053 0.000 2.674 12 V HA 0.433 4.557 4.120 0.006 0.000 0.279 12 V C 0.010 176.095 176.094 -0.013 0.000 1.051 12 V CA -0.410 61.864 62.300 -0.044 0.000 0.912 12 V CB 1.146 32.929 31.823 -0.065 0.000 1.044 12 V HN 0.884 nan 8.190 nan 0.000 0.464 13 G N 7.807 116.604 108.800 -0.005 0.000 2.340 13 G HA2 0.512 4.476 3.960 0.006 0.000 0.245 13 G HA3 0.512 4.476 3.960 0.006 0.000 0.245 13 G C -0.238 174.686 174.900 0.039 0.000 1.294 13 G CA 0.227 45.335 45.100 0.013 0.000 0.896 13 G HN 1.237 nan 8.290 nan 0.000 0.522 14 I N -0.067 120.552 120.570 0.082 0.000 2.689 14 I HA 0.824 4.998 4.170 0.006 0.000 0.299 14 I C -1.087 175.155 176.117 0.208 0.000 1.059 14 I CA -1.413 59.950 61.300 0.104 0.000 1.055 14 I CB 2.178 40.217 38.000 0.065 0.000 1.243 14 I HN 0.567 nan 8.210 nan 0.000 0.425 15 D N 2.756 123.249 120.400 0.154 0.000 2.825 15 D HA 0.186 4.830 4.640 0.006 0.000 0.327 15 D C -0.372 175.995 176.300 0.111 0.000 1.277 15 D CA -0.325 53.795 54.000 0.199 0.000 0.950 15 D CB 0.417 41.340 40.800 0.206 0.000 1.438 15 D HN 0.459 nan 8.370 nan 0.000 0.526 16 D N -0.507 119.983 120.400 0.149 0.000 2.346 16 D HA 0.095 4.738 4.640 0.006 0.000 0.248 16 D C -0.279 176.082 176.300 0.100 0.000 1.173 16 D CA 0.078 54.153 54.000 0.126 0.000 0.878 16 D CB -0.359 40.580 40.800 0.233 0.000 0.919 16 D HN 0.418 nan 8.370 nan 0.000 0.513 17 S N -1.039 114.713 115.700 0.085 0.000 2.593 17 S HA 0.489 4.963 4.470 0.006 0.000 0.297 17 S C -1.737 172.896 174.600 0.056 0.000 1.112 17 S CA -1.118 57.125 58.200 0.072 0.000 1.043 17 S CB 2.272 65.514 63.200 0.069 0.000 1.054 17 S HN -0.122 nan 8.310 nan 0.000 0.516 18 P HA 0.047 nan 4.420 nan 0.000 0.225 18 P C 1.322 178.650 177.300 0.046 0.000 1.156 18 P CA 1.018 64.145 63.100 0.046 0.000 0.787 18 P CB -0.182 31.545 31.700 0.045 0.000 0.802 19 A N 0.893 123.741 122.820 0.046 0.000 1.898 19 A HA 0.023 4.346 4.320 0.006 0.000 0.216 19 A C 2.466 180.074 177.584 0.040 0.000 1.181 19 A CA 1.920 53.981 52.037 0.041 0.000 0.620 19 A CB -1.446 17.571 19.000 0.029 0.000 0.819 19 A HN 0.222 nan 8.150 nan 0.000 0.442 20 A N -1.530 121.315 122.820 0.042 0.000 1.968 20 A HA -0.085 4.239 4.320 0.006 0.000 0.217 20 A C 2.096 179.706 177.584 0.043 0.000 1.169 20 A CA 1.795 53.857 52.037 0.043 0.000 0.638 20 A CB -0.438 18.592 19.000 0.050 0.000 0.812 20 A HN 0.424 nan 8.150 nan 0.000 0.446 21 Q N 0.028 119.853 119.800 0.042 0.000 2.014 21 Q HA -0.149 4.194 4.340 0.006 0.000 0.207 21 Q C 2.118 178.146 176.000 0.048 0.000 0.993 21 Q CA 2.144 57.969 55.803 0.037 0.000 0.850 21 Q CB -0.944 27.814 28.738 0.034 0.000 0.916 21 Q HN 0.390 nan 8.270 nan 0.000 0.417 22 V N 0.564 120.512 119.914 0.057 0.000 2.720 22 V HA -0.232 3.891 4.120 0.006 0.000 0.256 22 V C 2.133 178.294 176.094 0.111 0.000 1.082 22 V CA 1.413 63.759 62.300 0.076 0.000 1.101 22 V CB -1.186 30.680 31.823 0.071 0.000 0.693 22 V HN 0.402 nan 8.190 nan 0.000 0.479 23 A N -0.014 122.864 122.820 0.095 0.000 1.972 23 A HA -0.139 4.185 4.320 0.006 0.000 0.219 23 A C 2.366 180.000 177.584 0.083 0.000 1.169 23 A CA 2.030 54.138 52.037 0.119 0.000 0.635 23 A CB -0.507 18.535 19.000 0.069 0.000 0.810 23 A HN 0.360 nan 8.150 nan 0.000 0.446 24 V N 0.677 120.620 119.914 0.049 0.000 2.216 24 V HA -0.302 3.822 4.120 0.006 0.000 0.243 24 V C 2.490 178.608 176.094 0.040 0.000 1.044 24 V CA 2.121 64.430 62.300 0.015 0.000 0.995 24 V CB -0.999 30.831 31.823 0.012 0.000 0.633 24 V HN 0.604 nan 8.190 nan 0.000 0.446 25 R N -0.184 120.362 120.500 0.076 0.000 2.228 25 R HA -0.289 4.054 4.340 0.006 0.000 0.264 25 R C 2.209 178.610 176.300 0.167 0.000 1.179 25 R CA 2.420 58.581 56.100 0.101 0.000 0.998 25 R CB -0.721 29.648 30.300 0.115 0.000 0.885 25 R HN 0.864 nan 8.270 nan 0.000 0.466 26 W N 0.659 121.959 121.300 -0.000 0.000 2.762 26 W HA 0.209 4.873 4.660 0.006 0.000 0.265 26 W C 1.615 178.133 176.519 -0.002 0.000 1.263 26 W CA 0.362 57.706 57.345 -0.002 0.000 1.411 26 W CB 0.066 29.523 29.460 -0.005 0.000 1.065 26 W HN 0.066 nan 8.180 nan 0.000 0.609 27 A N 1.701 124.247 122.820 -0.456 0.000 1.929 27 A HA 0.017 4.341 4.320 0.006 0.000 0.216 27 A C 2.152 179.561 177.584 -0.292 0.000 1.176 27 A CA 1.997 53.717 52.037 -0.529 0.000 0.628 27 A CB -1.147 17.661 19.000 -0.320 0.000 0.816 27 A HN 0.308 nan 8.150 nan 0.000 0.444 28 A N 0.346 123.085 122.820 -0.134 0.000 1.851 28 A HA -0.202 4.121 4.320 0.006 0.000 0.216 28 A C 2.220 179.770 177.584 -0.057 0.000 1.195 28 A CA 1.646 53.642 52.037 -0.068 0.000 0.622 28 A CB -0.556 18.435 19.000 -0.014 0.000 0.831 28 A HN 0.524 nan 8.150 nan 0.000 0.444 29 R N -0.941 119.555 120.500 -0.007 0.000 2.189 29 R HA -0.115 4.229 4.340 0.006 0.000 0.223 29 R C 1.500 177.806 176.300 0.011 0.000 1.092 29 R CA 1.370 57.495 56.100 0.042 0.000 0.989 29 R CB -0.306 30.076 30.300 0.137 0.000 0.876 29 R HN 0.658 nan 8.270 nan 0.000 0.457 30 D N 0.061 120.375 120.400 -0.143 0.000 2.289 30 D HA 0.015 4.659 4.640 0.006 0.000 0.207 30 D C 1.227 177.437 176.300 -0.150 0.000 0.966 30 D CA 0.563 54.440 54.000 -0.206 0.000 0.868 30 D CB 0.271 40.648 40.800 -0.704 0.000 0.943 30 D HN 0.202 nan 8.370 nan 0.000 0.514 31 A N -0.280 122.452 122.820 -0.148 0.000 2.275 31 A HA 0.140 4.463 4.320 0.006 0.000 0.212 31 A C 1.714 179.271 177.584 -0.045 0.000 1.201 31 A CA 0.120 52.101 52.037 -0.092 0.000 0.843 31 A CB -0.189 18.753 19.000 -0.096 0.000 0.873 31 A HN 0.275 nan 8.150 nan 0.000 0.492 32 E N -0.315 119.867 120.200 -0.029 0.000 2.152 32 E HA 0.101 4.455 4.350 0.006 0.000 0.195 32 E C 1.533 178.139 176.600 0.010 0.000 0.934 32 E CA -0.011 56.387 56.400 -0.004 0.000 0.869 32 E CB -0.063 29.641 29.700 0.006 0.000 0.842 32 E HN 0.463 nan 8.360 nan 0.000 0.472 33 L N 1.223 122.458 121.223 0.021 0.000 2.187 33 L HA -0.093 4.251 4.340 0.006 0.000 0.213 33 L C 0.854 177.745 176.870 0.035 0.000 1.100 33 L CA 1.010 55.874 54.840 0.039 0.000 0.765 33 L CB -0.241 41.857 42.059 0.064 0.000 0.904 33 L HN 0.074 nan 8.230 nan 0.000 0.437 34 R N -0.505 120.007 120.500 0.019 0.000 2.664 34 R HA 0.353 4.696 4.340 0.006 0.000 0.286 34 R C -0.398 175.905 176.300 0.006 0.000 0.967 34 R CA -1.027 55.083 56.100 0.018 0.000 0.933 34 R CB 0.750 31.060 30.300 0.017 0.000 1.146 34 R HN -0.317 nan 8.270 nan 0.000 0.468 35 K N 2.690 123.096 120.400 0.010 0.000 2.737 35 K HA 0.211 4.534 4.320 0.006 0.000 0.251 35 K C -0.145 176.456 176.600 0.002 0.000 1.280 35 K CA 0.050 56.341 56.287 0.006 0.000 1.219 35 K CB -0.829 31.676 32.500 0.010 0.000 1.587 35 K HN 0.534 nan 8.250 nan 0.000 0.279 36 I N -3.198 117.368 120.570 -0.006 0.000 2.740 36 I HA 0.646 4.820 4.170 0.006 0.000 0.303 36 I C -2.551 173.558 176.117 -0.014 0.000 1.044 36 I CA -3.125 58.169 61.300 -0.010 0.000 1.064 36 I CB 2.432 40.423 38.000 -0.015 0.000 1.249 36 I HN -0.076 nan 8.210 nan 0.000 0.433 37 P HA 0.019 nan 4.420 nan 0.000 0.268 37 P C -0.539 176.755 177.300 -0.010 0.000 1.204 37 P CA -0.122 62.981 63.100 0.006 0.000 0.768 37 P CB 0.893 32.611 31.700 0.030 0.000 0.842 38 L N 3.845 125.065 121.223 -0.006 0.000 2.512 38 L HA 0.245 4.589 4.340 0.006 0.000 0.247 38 L C 0.337 177.210 176.870 0.006 0.000 1.204 38 L CA -0.211 54.613 54.840 -0.025 0.000 1.153 38 L CB -0.802 41.235 42.059 -0.036 0.000 1.415 38 L HN 0.278 nan 8.230 nan 0.000 0.406 39 T N 3.446 118.002 114.554 0.004 0.000 2.919 39 T HA 0.416 4.770 4.350 0.006 0.000 0.302 39 T C -0.168 174.525 174.700 -0.011 0.000 1.031 39 T CA -0.111 61.998 62.100 0.016 0.000 1.127 39 T CB 0.129 68.947 68.868 -0.085 0.000 0.952 39 T HN 0.447 nan 8.240 nan 0.000 0.540 40 L N 5.226 126.459 121.223 0.018 0.000 2.349 40 L HA 0.620 4.964 4.340 0.006 0.000 0.278 40 L C -0.806 176.077 176.870 0.022 0.000 0.996 40 L CA -1.055 53.793 54.840 0.013 0.000 0.825 40 L CB 2.106 44.180 42.059 0.025 0.000 1.243 40 L HN 0.401 nan 8.230 nan 0.000 0.412 41 V N 1.728 121.651 119.914 0.015 0.000 2.487 41 V HA 0.307 4.431 4.120 0.006 0.000 0.298 41 V C -0.961 175.171 176.094 0.062 0.000 1.028 41 V CA -0.653 61.660 62.300 0.023 0.000 0.860 41 V CB 1.729 33.540 31.823 -0.020 0.000 0.991 41 V HN 0.680 nan 8.190 nan 0.000 0.427 42 H N 3.846 122.913 119.070 -0.005 0.000 2.718 42 H HA 0.771 5.331 4.556 0.007 0.000 0.295 42 H C 0.048 175.381 175.328 0.009 0.000 1.051 42 H CA 0.226 56.276 56.048 0.004 0.000 1.260 42 H CB 1.088 30.850 29.762 0.001 0.000 1.403 42 H HN 0.882 nan 8.280 nan 0.000 0.488 43 A N 3.577 126.150 122.820 -0.411 0.000 2.250 43 A HA 0.730 5.054 4.320 0.006 0.000 0.283 43 A C -0.609 176.719 177.584 -0.427 0.000 1.206 43 A CA -0.123 51.744 52.037 -0.284 0.000 0.840 43 A CB 0.864 19.764 19.000 -0.166 0.000 1.220 43 A HN 0.875 nan 8.150 nan 0.000 0.505 44 V N -0.621 119.191 119.914 -0.170 0.000 2.872 44 V HA 0.443 4.566 4.120 0.006 0.000 0.257 44 V C -0.059 176.032 176.094 -0.005 0.000 1.698 44 V CA 0.399 62.656 62.300 -0.072 0.000 0.913 44 V CB 0.835 32.682 31.823 0.040 0.000 1.269 44 V HN 1.929 nan 8.190 nan 0.000 0.463 63 W N 4.140 125.471 121.300 0.051 0.000 2.402 63 W HA -0.088 4.576 4.660 0.006 0.000 0.286 63 W C 1.419 177.999 176.519 0.101 0.000 1.221 63 W CA 1.415 58.802 57.345 0.069 0.000 1.257 63 W CB 0.436 29.919 29.460 0.038 0.000 1.120 63 W HN 0.523 nan 8.180 nan 0.000 0.551 64 Q N 0.662 120.587 119.800 0.209 0.000 1.956 64 Q HA -0.307 4.036 4.340 0.006 0.000 0.208 64 Q C 2.101 178.088 176.000 -0.022 0.000 0.998 64 Q CA 2.512 58.366 55.803 0.085 0.000 0.855 64 Q CB -1.300 27.535 28.738 0.160 0.000 0.928 64 Q HN 0.526 nan 8.270 nan 0.000 0.418 65 Q N 0.304 120.114 119.800 0.016 0.000 2.096 65 Q HA -0.187 4.157 4.340 0.006 0.000 0.204 65 Q C 1.884 177.840 176.000 -0.073 0.000 0.982 65 Q CA 1.359 57.155 55.803 -0.011 0.000 0.850 65 Q CB -0.179 28.563 28.738 0.007 0.000 0.901 65 Q HN 0.350 nan 8.270 nan 0.000 0.422 66 D N -0.147 120.204 120.400 -0.081 0.000 2.178 66 D HA -0.181 4.463 4.640 0.006 0.000 0.202 66 D C 1.722 177.946 176.300 -0.127 0.000 0.974 66 D CA 0.975 54.916 54.000 -0.098 0.000 0.841 66 D CB -0.054 40.730 40.800 -0.028 0.000 0.953 66 D HN 0.339 nan 8.370 nan 0.000 0.478 67 H N -0.224 118.591 119.070 -0.424 0.000 2.307 67 H HA -0.039 4.520 4.556 0.006 0.000 0.303 67 H C 1.968 177.094 175.328 -0.337 0.000 1.073 67 H CA 1.795 57.526 56.048 -0.528 0.000 1.338 67 H CB -0.323 28.751 29.762 -1.147 0.000 1.389 67 H HN 0.226 nan 8.280 nan 0.000 0.503 68 G N 1.110 109.731 108.800 -0.300 0.000 2.503 68 G HA2 -0.354 3.610 3.960 0.006 0.000 0.221 68 G HA3 -0.354 3.610 3.960 0.006 0.000 0.221 68 G C 1.975 176.689 174.900 -0.310 0.000 1.131 68 G CA 0.915 45.778 45.100 -0.395 0.000 0.756 68 G HN 0.402 nan 8.290 nan 0.000 0.572 69 R N -0.297 120.056 120.500 -0.245 0.000 2.080 69 R HA -0.147 4.197 4.340 0.006 0.000 0.236 69 R C 2.393 178.516 176.300 -0.294 0.000 1.137 69 R CA 1.983 57.931 56.100 -0.254 0.000 0.943 69 R CB -0.552 29.573 30.300 -0.293 0.000 0.846 69 R HN 0.534 nan 8.270 nan 0.000 0.431 70 H N 0.247 119.158 119.070 -0.266 0.000 2.352 70 H HA -0.131 4.428 4.556 0.006 0.000 0.299 70 H C 2.079 177.246 175.328 -0.270 0.000 1.097 70 H CA 2.029 57.925 56.048 -0.254 0.000 1.311 70 H CB -0.155 29.436 29.762 -0.286 0.000 1.377 70 H HN 0.176 nan 8.280 nan 0.000 0.504 71 L N 0.398 121.462 121.223 -0.266 0.000 2.012 71 L HA -0.190 4.153 4.340 0.006 0.000 0.210 71 L C 2.410 179.192 176.870 -0.147 0.000 1.073 71 L CA 1.590 56.281 54.840 -0.249 0.000 0.748 71 L CB -0.539 41.296 42.059 -0.372 0.000 0.891 71 L HN 0.442 nan 8.230 nan 0.000 0.431 72 I N -3.314 117.168 120.570 -0.146 0.000 2.676 72 I HA -0.157 4.017 4.170 0.006 0.000 0.259 72 I C 2.007 178.080 176.117 -0.074 0.000 1.194 72 I CA 1.286 62.534 61.300 -0.086 0.000 1.473 72 I CB -0.451 37.508 38.000 -0.067 0.000 1.096 72 I HN 0.168 nan 8.210 nan 0.000 0.443 73 D N 2.079 122.424 120.400 -0.091 0.000 2.103 73 D HA -0.199 4.445 4.640 0.006 0.000 0.199 73 D C 1.716 177.990 176.300 -0.044 0.000 0.978 73 D CA 1.677 55.634 54.000 -0.071 0.000 0.829 73 D CB -0.001 40.748 40.800 -0.086 0.000 0.981 73 D HN 0.334 nan 8.370 nan 0.000 0.464 74 D N 0.007 120.383 120.400 -0.040 0.000 2.144 74 D HA -0.040 4.603 4.640 0.006 0.000 0.200 74 D C 1.980 178.266 176.300 -0.022 0.000 0.978 74 D CA 1.332 55.317 54.000 -0.025 0.000 0.833 74 D CB -0.603 40.180 40.800 -0.027 0.000 0.961 74 D HN 0.282 nan 8.370 nan 0.000 0.470 75 A N 0.761 123.563 122.820 -0.030 0.000 1.908 75 A HA -0.153 4.170 4.320 0.006 0.000 0.218 75 A C 2.316 179.892 177.584 -0.014 0.000 1.181 75 A CA 1.085 53.111 52.037 -0.018 0.000 0.627 75 A CB -0.840 18.149 19.000 -0.019 0.000 0.818 75 A HN 0.222 nan 8.150 nan 0.000 0.445 76 L N -0.894 120.317 121.223 -0.020 0.000 2.093 76 L HA -0.154 4.190 4.340 0.006 0.000 0.208 76 L C 2.580 179.443 176.870 -0.013 0.000 1.085 76 L CA 1.728 56.558 54.840 -0.017 0.000 0.755 76 L CB -0.424 41.621 42.059 -0.024 0.000 0.904 76 L HN 0.429 nan 8.230 nan 0.000 0.435 77 K N 0.149 120.542 120.400 -0.013 0.000 2.211 77 K HA -0.153 4.171 4.320 0.006 0.000 0.204 77 K C 1.917 178.517 176.600 -0.001 0.000 1.047 77 K CA 1.092 57.374 56.287 -0.007 0.000 0.935 77 K CB 0.113 32.609 32.500 -0.007 0.000 0.728 77 K HN 0.115 nan 8.250 nan 0.000 0.452 78 V N 0.280 120.194 119.914 0.001 0.000 2.323 78 V HA -0.196 3.928 4.120 0.006 0.000 0.244 78 V C 2.252 178.352 176.094 0.009 0.000 1.041 78 V CA 1.273 63.578 62.300 0.008 0.000 1.025 78 V CB -0.065 31.766 31.823 0.012 0.000 0.656 78 V HN 0.114 nan 8.190 nan 0.000 0.451 79 V N 0.216 120.132 119.914 0.003 0.000 2.282 79 V HA -0.337 3.787 4.120 0.006 0.000 0.249 79 V C 2.437 178.533 176.094 0.002 0.000 1.057 79 V CA 2.351 64.651 62.300 0.000 0.000 1.032 79 V CB -0.780 31.038 31.823 -0.007 0.000 0.645 79 V HN 0.629 nan 8.190 nan 0.000 0.447 80 E N -0.375 119.825 120.200 0.000 0.000 2.070 80 E HA -0.323 4.031 4.350 0.006 0.000 0.197 80 E C 2.341 178.945 176.600 0.006 0.000 1.004 80 E CA 1.769 58.170 56.400 0.001 0.000 0.805 80 E CB -0.213 29.486 29.700 -0.002 0.000 0.744 80 E HN 0.659 nan 8.360 nan 0.000 0.451 81 Q N -0.039 119.767 119.800 0.009 0.000 2.079 81 Q HA -0.136 4.208 4.340 0.006 0.000 0.200 81 Q C 2.185 178.196 176.000 0.018 0.000 0.974 81 Q CA 1.301 57.111 55.803 0.013 0.000 0.840 81 Q CB -0.114 28.632 28.738 0.014 0.000 0.898 81 Q HN 0.261 nan 8.270 nan 0.000 0.430 82 A N 1.018 123.851 122.820 0.021 0.000 1.845 82 A HA -0.103 4.221 4.320 0.006 0.000 0.215 82 A C 1.418 179.021 177.584 0.031 0.000 1.195 82 A CA 1.106 53.162 52.037 0.031 0.000 0.616 82 A CB -0.763 18.258 19.000 0.035 0.000 0.832 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 S N -0.713 115.000 115.700 0.022 0.000 2.579 83 S HA 0.476 4.949 4.470 0.006 0.000 0.275 83 S C -0.633 173.979 174.600 0.020 0.000 1.345 83 S CA -0.339 57.873 58.200 0.020 0.000 1.031 83 S CB 0.566 63.773 63.200 0.011 0.000 0.892 83 S HN 0.407 nan 8.310 nan 0.000 0.529 84 L N 1.618 122.854 121.223 0.021 0.000 2.457 84 L HA 0.600 4.944 4.340 0.006 0.000 0.266 84 L C -0.305 176.575 176.870 0.017 0.000 0.979 84 L CA -0.695 54.156 54.840 0.019 0.000 0.857 84 L CB 1.129 43.201 42.059 0.022 0.000 1.213 84 L HN 0.855 nan 8.230 nan 0.000 0.418 85 R N 2.650 123.158 120.500 0.013 0.000 2.093 85 R HA 0.133 4.477 4.340 0.006 0.000 0.372 85 R C 0.352 176.658 176.300 0.011 0.000 1.105 85 R CA 0.528 56.635 56.100 0.012 0.000 0.794 85 R CB -1.647 28.661 30.300 0.014 0.000 2.512 85 R HN 1.190 nan 8.270 nan 0.000 0.483 86 A N 0.878 123.702 122.820 0.007 0.000 3.559 86 A HA 0.290 4.613 4.320 0.006 0.000 0.196 86 A C 0.819 178.404 177.584 0.002 0.000 1.297 86 A CA 0.358 52.398 52.037 0.005 0.000 1.172 86 A CB -1.512 17.493 19.000 0.007 0.000 0.815 86 A HN 2.378 nan 8.150 nan 0.000 0.393 87 G N 0.399 109.200 108.800 0.002 0.000 3.273 87 G HA2 0.237 4.200 3.960 0.006 0.000 0.325 87 G HA3 0.237 4.200 3.960 0.006 0.000 0.325 87 G C -1.621 173.275 174.900 -0.005 0.000 0.960 87 G CA 0.132 45.231 45.100 -0.002 0.000 0.808 87 G HN 1.140 nan 8.290 nan 0.000 0.387 88 P HA -0.064 nan 4.420 nan 0.000 0.255 88 P C -1.021 176.275 177.300 -0.007 0.000 1.114 88 P CA -0.302 62.792 63.100 -0.010 0.000 0.765 88 P CB 0.107 31.798 31.700 -0.016 0.000 0.694 89 P HA -0.237 nan 4.420 nan 0.000 0.223 89 P C 0.547 177.844 177.300 -0.004 0.000 1.153 89 P CA 1.948 65.046 63.100 -0.003 0.000 0.853 89 P CB 0.029 31.729 31.700 -0.000 0.000 0.777 90 T N -3.693 110.860 114.554 -0.002 0.000 2.982 90 T HA 0.395 4.749 4.350 0.006 0.000 0.321 90 T C -1.481 173.221 174.700 0.004 0.000 1.229 90 T CA -0.749 61.349 62.100 -0.003 0.000 1.044 90 T CB 1.294 70.167 68.868 0.008 0.000 1.184 90 T HN -0.357 nan 8.240 nan 0.000 0.477 91 V N 5.169 125.078 119.914 -0.007 0.000 2.257 91 V HA 0.365 4.489 4.120 0.006 0.000 0.269 91 V C 0.182 176.285 176.094 0.015 0.000 1.040 91 V CA -0.628 61.675 62.300 0.005 0.000 0.813 91 V CB -0.072 31.744 31.823 -0.011 0.000 1.065 91 V HN 1.028 nan 8.190 nan 0.000 0.457 92 H N 2.985 122.040 119.070 -0.025 0.000 2.607 92 H HA 0.683 5.243 4.556 0.007 0.000 0.367 92 H C 0.389 175.704 175.328 -0.022 0.000 1.181 92 H CA 0.575 56.610 56.048 -0.022 0.000 1.402 92 H CB 1.103 30.853 29.762 -0.021 0.000 1.474 92 H HN 0.730 nan 8.280 nan 0.000 0.596 93 S N 1.951 117.846 115.700 0.325 0.000 2.543 93 S HA 0.330 4.803 4.470 0.006 0.000 0.274 93 S C -1.646 173.093 174.600 0.232 0.000 1.149 93 S CA -1.143 57.181 58.200 0.207 0.000 0.866 93 S CB 2.059 65.305 63.200 0.077 0.000 1.111 93 S HN 0.809 nan 8.310 nan 0.000 0.457 94 E N 1.684 121.959 120.200 0.126 0.000 2.307 94 E HA 0.481 4.835 4.350 0.006 0.000 0.280 94 E C -0.717 175.924 176.600 0.069 0.000 0.900 94 E CA -1.139 55.318 56.400 0.096 0.000 0.790 94 E CB 1.274 31.024 29.700 0.082 0.000 1.261 94 E HN 0.882 nan 8.360 nan 0.000 0.405 95 I N 0.219 120.830 120.570 0.069 0.000 2.395 95 I HA 0.561 4.735 4.170 0.006 0.000 0.289 95 I C -0.922 175.230 176.117 0.060 0.000 1.023 95 I CA -0.895 60.462 61.300 0.096 0.000 1.350 95 I CB 1.231 39.287 38.000 0.093 0.000 1.409 95 I HN 0.288 nan 8.210 nan 0.000 0.507 96 V N 6.592 126.531 119.914 0.041 0.000 2.482 96 V HA 0.344 4.468 4.120 0.006 0.000 0.295 96 V C -2.298 173.798 176.094 0.003 0.000 1.026 96 V CA -1.447 60.861 62.300 0.013 0.000 0.856 96 V CB 1.609 33.428 31.823 -0.008 0.000 1.001 96 V HN 0.685 nan 8.190 nan 0.000 0.424 97 P HA 0.397 nan 4.420 nan 0.000 0.252 97 P C -0.292 177.008 177.300 0.000 0.000 1.694 97 P CA 0.528 63.636 63.100 0.014 0.000 1.163 97 P CB 0.224 31.938 31.700 0.023 0.000 1.934 98 A N 1.646 124.456 122.820 -0.016 0.000 2.586 98 A HA 0.715 5.039 4.320 0.006 0.000 0.290 98 A C -0.914 176.650 177.584 -0.033 0.000 1.086 98 A CA -0.738 51.288 52.037 -0.019 0.000 0.665 98 A CB 0.734 19.723 19.000 -0.019 0.000 1.279 98 A HN 0.237 nan 8.150 nan 0.000 0.423 99 A N 0.596 123.400 122.820 -0.026 0.000 2.545 99 A HA 0.498 4.822 4.320 0.006 0.000 0.253 99 A C 1.551 179.111 177.584 -0.041 0.000 1.074 99 A CA 0.769 52.789 52.037 -0.029 0.000 0.760 99 A CB -0.631 18.356 19.000 -0.023 0.000 1.005 99 A HN 2.401 nan 8.150 nan 0.000 0.506 100 A N 3.773 126.561 122.820 -0.053 0.000 1.882 100 A HA -0.181 4.142 4.320 0.006 0.000 0.220 100 A C 2.105 179.666 177.584 -0.038 0.000 1.253 100 A CA 2.492 54.493 52.037 -0.061 0.000 0.664 100 A CB -1.263 17.699 19.000 -0.062 0.000 0.838 100 A HN 1.037 nan 8.150 nan 0.000 0.460 101 V N 0.588 120.485 119.914 -0.028 0.000 2.214 101 V HA -0.220 3.904 4.120 0.006 0.000 0.247 101 V C 0.136 176.216 176.094 -0.023 0.000 1.051 101 V CA 2.739 65.026 62.300 -0.022 0.000 1.003 101 V CB -1.863 29.944 31.823 -0.026 0.000 0.635 101 V HN 0.384 nan 8.190 nan 0.000 0.447 102 P HA -0.183 nan 4.420 nan 0.000 0.218 102 P C 1.820 179.113 177.300 -0.013 0.000 1.154 102 P CA 2.239 65.324 63.100 -0.025 0.000 0.872 102 P CB -0.286 31.397 31.700 -0.029 0.000 0.790 103 T N -0.243 114.299 114.554 -0.020 0.000 2.595 103 T HA -0.153 4.201 4.350 0.006 0.000 0.264 103 T C 1.796 176.488 174.700 -0.013 0.000 1.058 103 T CA 1.318 63.405 62.100 -0.021 0.000 1.166 103 T CB -1.105 67.742 68.868 -0.034 0.000 0.863 103 T HN 0.046 nan 8.240 nan 0.000 0.415 104 L N 0.763 121.978 121.223 -0.013 0.000 1.970 104 L HA -0.139 4.205 4.340 0.006 0.000 0.212 104 L C 2.762 179.647 176.870 0.025 0.000 1.071 104 L CA 1.160 55.998 54.840 -0.003 0.000 0.751 104 L CB -1.036 41.020 42.059 -0.006 0.000 0.889 104 L HN 0.131 nan 8.230 nan 0.000 0.432 105 V N -0.456 119.483 119.914 0.041 0.000 2.278 105 V HA -0.302 3.822 4.120 0.006 0.000 0.251 105 V C 1.369 177.552 176.094 0.148 0.000 1.062 105 V CA 1.624 63.984 62.300 0.100 0.000 1.038 105 V CB -0.627 31.251 31.823 0.092 0.000 0.646 105 V HN 0.505 nan 8.190 nan 0.000 0.447 109 K N 1.539 121.965 120.400 0.044 0.000 2.127 109 K HA -0.144 4.180 4.320 0.006 0.000 0.212 109 K C -0.259 176.331 176.600 -0.016 0.000 1.050 109 K CA 2.049 58.321 56.287 -0.024 0.000 0.929 109 K CB -0.368 32.049 32.500 -0.139 0.000 0.715 109 K HN 0.467 nan 8.250 nan 0.000 0.457 110 D N -0.473 119.916 120.400 -0.019 0.000 3.123 110 D HA 0.301 4.945 4.640 0.006 0.000 0.305 110 D C -1.016 175.274 176.300 -0.017 0.000 1.373 110 D CA 0.051 54.039 54.000 -0.019 0.000 0.889 110 D CB 0.836 41.619 40.800 -0.028 0.000 1.070 110 D HN 0.177 nan 8.370 nan 0.000 0.494 111 A N -0.502 122.315 122.820 -0.006 0.000 2.515 111 A HA 0.485 4.808 4.320 0.006 0.000 0.298 111 A C 0.876 178.459 177.584 -0.002 0.000 1.059 111 A CA -0.566 51.464 52.037 -0.012 0.000 0.698 111 A CB 1.315 20.304 19.000 -0.018 0.000 1.289 111 A HN -0.002 nan 8.150 nan 0.000 0.404 112 V N 0.925 120.832 119.914 -0.010 0.000 2.407 112 V HA 0.096 4.220 4.120 0.006 0.000 0.245 112 V C 0.653 176.744 176.094 -0.004 0.000 1.041 112 V CA 1.633 63.931 62.300 -0.002 0.000 1.040 112 V CB -0.743 31.075 31.823 -0.009 0.000 0.671 112 V HN 0.640 nan 8.190 nan 0.000 0.455 116 V N 2.219 122.144 119.914 0.018 0.000 2.891 116 V HA 0.788 4.911 4.120 0.006 0.000 0.304 116 V C 0.597 176.688 176.094 -0.005 0.000 1.171 116 V CA 0.027 62.331 62.300 0.007 0.000 0.943 116 V CB 2.353 34.175 31.823 -0.002 0.000 1.037 116 V HN 1.136 nan 8.190 nan 0.000 0.427 117 G N 0.625 109.423 108.800 -0.004 0.000 2.594 117 G HA2 0.267 4.231 3.960 0.006 0.000 0.243 117 G HA3 0.267 4.231 3.960 0.006 0.000 0.243 117 G C 1.139 176.002 174.900 -0.061 0.000 1.229 117 G CA 0.543 45.626 45.100 -0.029 0.000 0.843 117 G HN 0.987 nan 8.290 nan 0.000 0.578 118 C N 0.608 119.840 119.300 -0.113 0.000 2.462 118 C HA 0.203 4.667 4.460 0.006 0.000 0.278 118 C C 1.049 176.019 174.990 -0.033 0.000 1.253 118 C CA 0.267 59.227 59.018 -0.095 0.000 1.713 118 C CB -1.253 26.434 27.740 -0.089 0.000 2.049 118 C HN 0.470 nan 8.230 nan 0.000 0.477 119 L N 0.441 121.656 121.223 -0.013 0.000 2.356 119 L HA 0.565 4.909 4.340 0.006 0.000 0.277 119 L C 0.554 177.434 176.870 0.017 0.000 0.996 119 L CA -0.139 54.698 54.840 -0.005 0.000 0.822 119 L CB 1.487 43.542 42.059 -0.008 0.000 1.256 119 L HN 0.367 nan 8.230 nan 0.000 0.413 120 G N 0.864 109.679 108.800 0.026 0.000 2.557 120 G HA2 0.418 4.382 3.960 0.006 0.000 0.302 120 G HA3 0.418 4.382 3.960 0.006 0.000 0.302 120 G C -0.211 174.732 174.900 0.072 0.000 1.311 120 G CA -0.473 44.659 45.100 0.053 0.000 1.030 120 G HN 0.595 nan 8.290 nan 0.000 0.509 121 S N -1.375 114.382 115.700 0.094 0.000 2.516 121 S HA 0.445 4.919 4.470 0.006 0.000 0.282 121 S C 1.008 175.677 174.600 0.114 0.000 1.286 121 S CA 0.421 58.687 58.200 0.110 0.000 1.066 121 S CB 0.836 64.115 63.200 0.131 0.000 0.884 121 S HN 2.344 nan 8.310 nan 0.000 0.491 122 G N 2.506 111.385 108.800 0.132 0.000 2.151 122 G HA2 -0.165 3.798 3.960 0.006 0.000 0.156 122 G HA3 -0.165 3.798 3.960 0.006 0.000 0.156 122 G C -0.072 174.956 174.900 0.214 0.000 1.017 122 G CA -0.224 44.977 45.100 0.167 0.000 0.686 122 G HN 1.088 nan 8.290 nan 0.000 0.503 123 R N -0.312 120.290 120.500 0.171 0.000 2.606 123 R HA 0.864 5.207 4.340 0.006 0.000 0.249 123 R C -0.035 176.414 176.300 0.248 0.000 1.127 123 R CA -0.425 55.719 56.100 0.074 0.000 1.133 123 R CB 1.211 31.529 30.300 0.030 0.000 1.243 123 R HN 0.954 nan 8.270 nan 0.000 0.558 124 W N -2.596 118.719 121.300 0.024 0.000 3.524 124 W HA 0.215 4.878 4.660 0.006 0.000 0.287 124 W C -2.838 173.691 176.519 0.018 0.000 1.247 124 W CA -2.007 55.350 57.345 0.019 0.000 1.197 124 W CB -0.799 28.670 29.460 0.016 0.000 1.323 124 W HN 0.453 nan 8.180 nan 0.000 0.567 125 P HA -0.327 nan 4.420 nan 0.000 0.251 125 P C 1.792 179.079 177.300 -0.022 0.000 0.764 125 P CA 4.038 67.213 63.100 0.125 0.000 1.085 125 P CB -0.996 30.840 31.700 0.225 0.000 0.796 126 G N -0.505 108.281 108.800 -0.024 0.000 2.499 126 G HA2 -0.245 3.718 3.960 0.006 0.000 0.221 126 G HA3 -0.245 3.718 3.960 0.006 0.000 0.221 126 G C 0.632 175.378 174.900 -0.257 0.000 1.109 126 G CA 0.577 45.605 45.100 -0.120 0.000 0.749 126 G HN 0.362 nan 8.290 nan 0.000 0.568 127 R N -0.432 119.779 120.500 -0.481 0.000 2.694 127 R HA 0.327 4.670 4.340 0.006 0.000 0.268 127 R C 0.138 176.301 176.300 -0.228 0.000 1.061 127 R CA -0.007 55.828 56.100 -0.440 0.000 1.133 127 R CB 0.488 30.398 30.300 -0.650 0.000 1.020 127 R HN 0.226 nan 8.270 nan 0.000 0.475 128 L N -0.218 120.910 121.223 -0.159 0.000 3.606 128 L HA 0.423 4.767 4.340 0.006 0.000 0.336 128 L C -0.518 176.324 176.870 -0.047 0.000 1.300 128 L CA 0.158 54.951 54.840 -0.079 0.000 1.050 128 L CB -0.472 41.557 42.059 -0.049 0.000 1.439 128 L HN 0.440 nan 8.230 nan 0.000 0.621 129 L N -0.785 120.397 121.223 -0.070 0.000 2.669 129 L HA 1.005 5.348 4.340 0.006 0.000 0.255 129 L C -0.294 176.544 176.870 -0.054 0.000 1.123 129 L CA -0.552 54.261 54.840 -0.046 0.000 0.941 129 L CB 2.229 44.270 42.059 -0.030 0.000 1.552 129 L HN 0.076 nan 8.230 nan 0.000 0.394 130 G N -1.280 107.501 108.800 -0.030 0.000 2.698 130 G HA2 0.390 4.354 3.960 0.006 0.000 0.293 130 G HA3 0.390 4.354 3.960 0.006 0.000 0.293 130 G C 0.055 174.954 174.900 -0.001 0.000 1.437 130 G CA 0.035 45.124 45.100 -0.019 0.000 0.852 130 G HN 0.465 nan 8.290 nan 0.000 0.499 131 S N -0.772 114.933 115.700 0.008 0.000 2.432 131 S HA -0.228 4.246 4.470 0.006 0.000 0.243 131 S C 2.270 176.879 174.600 0.014 0.000 1.069 131 S CA 1.884 60.092 58.200 0.014 0.000 1.047 131 S CB -0.212 62.998 63.200 0.017 0.000 0.854 131 S HN 0.453 nan 8.310 nan 0.000 0.474 132 V N 1.342 121.262 119.914 0.010 0.000 2.326 132 V HA -0.074 4.049 4.120 0.006 0.000 0.237 132 V C 2.556 178.655 176.094 0.009 0.000 1.044 132 V CA 1.539 63.843 62.300 0.007 0.000 1.035 132 V CB -1.025 30.800 31.823 0.004 0.000 0.675 132 V HN 0.661 nan 8.190 nan 0.000 0.470 133 S N 0.048 115.749 115.700 0.001 0.000 2.387 133 S HA -0.282 4.191 4.470 0.006 0.000 0.230 133 S C 2.164 176.763 174.600 -0.002 0.000 1.035 133 S CA 2.156 60.352 58.200 -0.006 0.000 1.014 133 S CB -0.825 62.363 63.200 -0.019 0.000 0.836 133 S HN 0.495 nan 8.310 nan 0.000 0.466 134 S N 1.964 117.666 115.700 0.003 0.000 2.343 134 S HA -0.003 4.470 4.470 0.006 0.000 0.219 134 S C 2.163 176.781 174.600 0.030 0.000 1.033 134 S CA 1.583 59.788 58.200 0.009 0.000 1.014 134 S CB -1.459 61.748 63.200 0.012 0.000 0.915 134 S HN 0.750 nan 8.310 nan 0.000 0.435 135 G N 1.374 110.209 108.800 0.058 0.000 2.442 135 G HA2 -0.114 3.850 3.960 0.006 0.000 0.219 135 G HA3 -0.114 3.850 3.960 0.006 0.000 0.219 135 G C 1.461 176.445 174.900 0.141 0.000 1.141 135 G CA 0.986 46.167 45.100 0.135 0.000 0.763 135 G HN 0.530 nan 8.290 nan 0.000 0.554 136 L N -0.177 121.081 121.223 0.058 0.000 2.056 136 L HA 0.069 4.413 4.340 0.006 0.000 0.207 136 L C 2.759 179.624 176.870 -0.008 0.000 1.078 136 L CA 0.406 55.265 54.840 0.031 0.000 0.749 136 L CB -0.372 41.695 42.059 0.014 0.000 0.901 136 L HN 0.159 nan 8.230 nan 0.000 0.433 137 L N -0.487 120.724 121.223 -0.021 0.000 2.353 137 L HA -0.157 4.187 4.340 0.006 0.000 0.220 137 L C 2.314 179.120 176.870 -0.106 0.000 1.133 137 L CA 1.060 55.870 54.840 -0.051 0.000 0.798 137 L CB -0.351 41.684 42.059 -0.040 0.000 0.922 137 L HN 0.246 nan 8.230 nan 0.000 0.445 138 R N -1.964 118.454 120.500 -0.136 0.000 2.365 138 R HA 0.120 4.463 4.340 0.006 0.000 0.223 138 R C 0.717 176.595 176.300 -0.703 0.000 0.899 138 R CA 0.210 56.091 56.100 -0.365 0.000 1.059 138 R CB 0.384 30.474 30.300 -0.351 0.000 1.086 138 R HN 0.405 nan 8.270 nan 0.000 0.522 139 H N -1.631 117.376 119.070 -0.106 0.000 3.935 139 H HA 0.295 4.853 4.556 0.005 0.000 0.264 139 H C -0.083 175.078 175.328 -0.278 0.000 1.148 139 H CA -0.012 55.937 56.048 -0.165 0.000 1.177 139 H CB 0.714 30.419 29.762 -0.095 0.000 1.511 139 H HN 0.077 nan 8.280 nan 0.000 0.745 140 A N 0.556 123.321 122.820 -0.091 0.000 2.483 140 A HA 0.050 4.373 4.320 0.006 0.000 0.238 140 A C -0.256 177.199 177.584 -0.215 0.000 1.070 140 A CA 0.159 52.141 52.037 -0.091 0.000 0.770 140 A CB 0.030 19.017 19.000 -0.022 0.000 1.008 140 A HN 0.570 nan 8.150 nan 0.000 0.497 141 H N -0.496 118.585 119.070 0.019 0.000 2.605 141 H HA 0.374 4.932 4.556 0.005 0.000 0.308 141 H C 0.006 175.339 175.328 0.008 0.000 1.080 141 H CA 0.574 56.630 56.048 0.013 0.000 1.119 141 H CB -0.001 29.768 29.762 0.013 0.000 1.479 141 H HN 0.866 nan 8.280 nan 0.000 0.537 142 C N -2.869 116.469 119.300 0.063 0.000 3.303 142 C HA 0.393 4.857 4.460 0.006 0.000 0.340 142 C C -2.912 172.090 174.990 0.020 0.000 1.274 142 C CA -2.278 56.767 59.018 0.045 0.000 1.234 142 C CB 1.782 29.548 27.740 0.043 0.000 1.532 142 C HN 0.036 nan 8.230 nan 0.000 0.483 143 P HA 0.143 nan 4.420 nan 0.000 0.260 143 P C -0.165 177.147 177.300 0.020 0.000 1.172 143 P CA 0.680 63.791 63.100 0.018 0.000 0.760 143 P CB 0.281 31.998 31.700 0.028 0.000 0.773 144 V N 5.218 125.140 119.914 0.013 0.000 2.509 144 V HA 0.212 4.336 4.120 0.006 0.000 0.284 144 V C 0.570 176.688 176.094 0.040 0.000 1.047 144 V CA -0.467 61.843 62.300 0.017 0.000 0.952 144 V CB 1.863 33.685 31.823 -0.001 0.000 0.988 144 V HN 0.245 nan 8.190 nan 0.000 0.469 145 V N 6.055 126.009 119.914 0.066 0.000 2.409 145 V HA 0.515 4.639 4.120 0.006 0.000 0.291 145 V C -0.410 175.736 176.094 0.086 0.000 1.020 145 V CA -0.571 61.807 62.300 0.131 0.000 0.848 145 V CB 1.517 33.520 31.823 0.300 0.000 0.990 145 V HN 0.801 nan 8.190 nan 0.000 0.430 146 I N 5.032 125.612 120.570 0.017 0.000 2.378 146 I HA 0.845 5.019 4.170 0.006 0.000 0.291 146 I C -0.572 175.416 176.117 -0.214 0.000 0.992 146 I CA -0.578 60.667 61.300 -0.091 0.000 1.154 146 I CB 1.437 39.364 38.000 -0.122 0.000 1.315 146 I HN 0.563 nan 8.210 nan 0.000 0.448 147 I N 3.678 124.124 120.570 -0.206 0.000 2.693 147 I HA 0.720 4.893 4.170 0.006 0.000 0.303 147 I C -0.314 175.574 176.117 -0.382 0.000 1.025 147 I CA 0.185 61.349 61.300 -0.225 0.000 1.086 147 I CB 1.610 39.644 38.000 0.057 0.000 1.268 147 I HN 0.730 nan 8.210 nan 0.000 0.440 148 H N 1.429 120.498 119.070 -0.001 0.000 4.419 148 H HA 0.742 5.302 4.556 0.006 0.000 0.194 148 H C -0.861 174.470 175.328 0.004 0.000 1.467 148 H CA 0.373 56.419 56.048 -0.003 0.000 1.118 148 H CB 0.239 29.988 29.762 -0.022 0.000 1.182 148 H HN 0.837 nan 8.280 nan 0.000 0.527 161 P HA 0.468 nan 4.420 nan 0.000 0.277 161 P C -0.365 176.873 177.300 -0.103 0.000 1.271 161 P CA 0.151 63.207 63.100 -0.073 0.000 0.795 161 P CB 1.198 32.859 31.700 -0.066 0.000 1.101 162 V N -1.036 118.799 119.914 -0.131 0.000 2.357 162 V HA 0.447 4.571 4.120 0.006 0.000 0.284 162 V C -0.118 175.870 176.094 -0.177 0.000 1.018 162 V CA -0.922 61.281 62.300 -0.161 0.000 0.841 162 V CB 0.743 32.455 31.823 -0.184 0.000 0.991 162 V HN 0.417 nan 8.190 nan 0.000 0.437 163 L N 5.737 126.872 121.223 -0.147 0.000 2.371 163 L HA 0.703 5.047 4.340 0.006 0.000 0.272 163 L C -0.683 176.098 176.870 -0.148 0.000 1.124 163 L CA -0.229 54.531 54.840 -0.133 0.000 0.816 163 L CB 1.570 43.570 42.059 -0.099 0.000 1.129 163 L HN 0.670 nan 8.230 nan 0.000 0.448 164 V N 3.393 123.217 119.914 -0.150 0.000 2.638 164 V HA 0.453 4.577 4.120 0.006 0.000 0.306 164 V C 0.349 176.390 176.094 -0.089 0.000 1.052 164 V CA -0.629 61.581 62.300 -0.150 0.000 0.885 164 V CB 1.639 33.322 31.823 -0.233 0.000 0.999 164 V HN 0.875 nan 8.190 nan 0.000 0.424 165 G N 3.356 112.116 108.800 -0.067 0.000 2.404 165 G HA2 0.566 4.529 3.960 0.006 0.000 0.316 165 G HA3 0.566 4.529 3.960 0.006 0.000 0.316 165 G C -0.637 174.263 174.900 0.000 0.000 1.074 165 G CA -0.229 44.854 45.100 -0.029 0.000 0.989 165 G HN 0.581 nan 8.290 nan 0.000 0.430 166 V N 2.464 122.410 119.914 0.055 0.000 2.581 166 V HA 0.567 4.690 4.120 0.006 0.000 0.303 166 V C -0.205 176.045 176.094 0.260 0.000 1.041 166 V CA -0.768 61.596 62.300 0.107 0.000 0.907 166 V CB 2.117 33.994 31.823 0.091 0.000 0.994 166 V HN 0.780 nan 8.190 nan 0.000 0.442 167 D N 0.762 121.293 120.400 0.218 0.000 2.567 167 D HA 0.181 4.825 4.640 0.006 0.000 0.268 167 D C 1.190 177.571 176.300 0.135 0.000 1.448 167 D CA 0.375 54.556 54.000 0.303 0.000 0.811 167 D CB 0.201 41.129 40.800 0.214 0.000 1.192 167 D HN 1.098 nan 8.370 nan 0.000 0.488 168 G N 1.363 110.218 108.800 0.092 0.000 2.180 168 G HA2 -0.347 3.617 3.960 0.006 0.000 0.263 168 G HA3 -0.347 3.617 3.960 0.006 0.000 0.263 168 G C 0.783 175.723 174.900 0.068 0.000 0.989 168 G CA 0.828 45.972 45.100 0.073 0.000 0.692 168 G HN 0.882 nan 8.290 nan 0.000 0.526 169 S N -0.145 115.594 115.700 0.065 0.000 2.871 169 S HA 0.410 4.884 4.470 0.006 0.000 0.254 169 S C 1.764 176.389 174.600 0.041 0.000 1.088 169 S CA 0.860 59.088 58.200 0.047 0.000 1.166 169 S CB -0.395 62.828 63.200 0.038 0.000 0.826 169 S HN 2.341 nan 8.310 nan 0.000 0.471 170 S N 0.079 115.811 115.700 0.054 0.000 1.885 170 S HA -0.422 4.052 4.470 0.006 0.000 0.220 170 S C 1.622 176.254 174.600 0.052 0.000 0.988 170 S CA 1.535 59.769 58.200 0.056 0.000 1.627 170 S CB -2.263 60.962 63.200 0.042 0.000 2.182 170 S HN 1.706 nan 8.310 nan 0.000 0.556 171 A N 1.984 124.824 122.820 0.033 0.000 2.119 171 A HA 0.333 4.657 4.320 0.006 0.000 0.217 171 A C 2.345 179.943 177.584 0.023 0.000 1.153 171 A CA 1.918 53.968 52.037 0.021 0.000 0.692 171 A CB -0.785 18.215 19.000 0.001 0.000 0.799 171 A HN 1.795 nan 8.150 nan 0.000 0.458 172 S N -1.103 114.617 115.700 0.033 0.000 2.503 172 S HA 0.075 4.548 4.470 0.006 0.000 0.215 172 S C 1.354 175.980 174.600 0.043 0.000 1.003 172 S CA 0.622 58.837 58.200 0.025 0.000 0.910 172 S CB -0.080 63.138 63.200 0.030 0.000 0.790 172 S HN 0.580 nan 8.310 nan 0.000 0.514 173 E N 0.824 121.080 120.200 0.092 0.000 2.347 173 E HA 0.056 4.409 4.350 0.006 0.000 0.196 173 E C 1.496 178.205 176.600 0.181 0.000 1.008 173 E CA 0.184 56.688 56.400 0.173 0.000 0.852 173 E CB -0.063 29.763 29.700 0.209 0.000 0.783 173 E HN 0.302 nan 8.360 nan 0.000 0.505 174 L N 0.751 122.040 121.223 0.109 0.000 1.910 174 L HA -0.209 4.135 4.340 0.006 0.000 0.221 174 L C 2.449 179.331 176.870 0.019 0.000 1.084 174 L CA 2.071 56.959 54.840 0.080 0.000 0.779 174 L CB -1.548 40.540 42.059 0.048 0.000 0.888 174 L HN 0.153 nan 8.230 nan 0.000 0.432 175 A N -1.065 121.748 122.820 -0.011 0.000 1.954 175 A HA -0.363 3.961 4.320 0.006 0.000 0.222 175 A C 2.399 179.894 177.584 -0.148 0.000 1.199 175 A CA 3.057 55.057 52.037 -0.061 0.000 0.657 175 A CB -1.277 17.690 19.000 -0.054 0.000 0.823 175 A HN 0.592 nan 8.150 nan 0.000 0.463 176 T N -1.181 113.262 114.554 -0.184 0.000 2.867 176 T HA 0.059 4.413 4.350 0.006 0.000 0.268 176 T C 1.904 176.258 174.700 -0.577 0.000 1.057 176 T CA 1.929 63.797 62.100 -0.387 0.000 1.136 176 T CB -0.509 68.151 68.868 -0.347 0.000 0.874 176 T HN 0.646 nan 8.240 nan 0.000 0.466 177 A N 1.402 123.975 122.820 -0.413 0.000 1.845 177 A HA 0.033 4.357 4.320 0.006 0.000 0.215 177 A C 2.301 179.792 177.584 -0.154 0.000 1.195 177 A CA 1.678 53.531 52.037 -0.307 0.000 0.616 177 A CB -0.938 18.183 19.000 0.202 0.000 0.832 177 A HN 0.613 nan 8.150 nan 0.000 0.443 178 I N -0.110 120.409 120.570 -0.085 0.000 2.194 178 I HA -0.347 3.827 4.170 0.006 0.000 0.246 178 I C 2.981 179.021 176.117 -0.128 0.000 1.093 178 I CA 1.224 62.492 61.300 -0.052 0.000 1.355 178 I CB -0.442 37.542 38.000 -0.026 0.000 1.046 178 I HN 0.392 nan 8.210 nan 0.000 0.413 179 A N 0.647 123.320 122.820 -0.245 0.000 1.940 179 A HA -0.210 4.114 4.320 0.006 0.000 0.219 179 A C 2.092 179.401 177.584 -0.458 0.000 1.176 179 A CA 1.636 53.459 52.037 -0.356 0.000 0.631 179 A CB -0.910 17.802 19.000 -0.479 0.000 0.814 179 A HN 0.334 nan 8.150 nan 0.000 0.446 180 F N -0.278 119.391 119.950 -0.469 0.000 2.053 180 F HA -0.106 4.425 4.527 0.006 0.000 0.292 180 F C 2.236 177.743 175.800 -0.489 0.000 1.125 180 F CA 1.516 59.133 58.000 -0.639 0.000 1.193 180 F CB -0.586 37.732 39.000 -1.136 0.000 0.996 180 F HN 0.291 nan 8.300 nan 0.000 0.470 181 D N 0.428 120.736 120.400 -0.154 0.000 2.191 181 D HA -0.295 4.349 4.640 0.006 0.000 0.190 181 D C 1.951 178.295 176.300 0.073 0.000 1.007 181 D CA 1.954 56.008 54.000 0.091 0.000 0.865 181 D CB -0.228 40.651 40.800 0.130 0.000 0.929 181 D HN 0.255 nan 8.370 nan 0.000 0.447 182 E N -0.306 119.897 120.200 0.006 0.000 2.017 182 E HA -0.033 4.321 4.350 0.006 0.000 0.193 182 E C 1.864 178.476 176.600 0.019 0.000 0.997 182 E CA 1.711 58.128 56.400 0.028 0.000 0.804 182 E CB -0.686 29.014 29.700 -0.001 0.000 0.757 182 E HN 0.309 nan 8.360 nan 0.000 0.448 183 A N -0.308 122.486 122.820 -0.043 0.000 2.248 183 A HA -0.049 4.275 4.320 0.006 0.000 0.210 183 A C 2.058 179.675 177.584 0.054 0.000 1.174 183 A CA 1.315 53.337 52.037 -0.024 0.000 0.750 183 A CB -0.321 18.624 19.000 -0.091 0.000 0.780 183 A HN 0.237 nan 8.150 nan 0.000 0.478 184 S N 0.089 115.852 115.700 0.105 0.000 2.303 184 S HA -0.064 4.410 4.470 0.006 0.000 0.207 184 S C 1.984 176.660 174.600 0.127 0.000 1.025 184 S CA 0.888 59.196 58.200 0.178 0.000 0.953 184 S CB -0.374 63.012 63.200 0.311 0.000 0.932 184 S HN 0.674 nan 8.310 nan 0.000 0.472 185 R N 1.240 121.815 120.500 0.124 0.000 2.119 185 R HA -0.028 4.316 4.340 0.006 0.000 0.246 185 R C 0.890 177.239 176.300 0.082 0.000 1.146 185 R CA 1.014 57.173 56.100 0.099 0.000 0.962 185 R CB -0.226 30.133 30.300 0.097 0.000 0.863 185 R HN 0.173 nan 8.270 nan 0.000 0.442 186 R N 2.401 122.947 120.500 0.077 0.000 2.220 186 R HA 0.043 4.387 4.340 0.006 0.000 0.340 186 R C -0.442 175.888 176.300 0.049 0.000 1.076 186 R CA -0.294 55.841 56.100 0.059 0.000 0.920 186 R CB 0.312 30.642 30.300 0.050 0.000 1.062 186 R HN 0.032 nan 8.270 nan 0.000 0.469 187 N N 3.936 122.666 118.700 0.050 0.000 2.605 187 N HA 0.093 4.837 4.740 0.006 0.000 0.258 187 N C -1.058 174.477 175.510 0.040 0.000 1.156 187 N CA 0.031 53.114 53.050 0.054 0.000 1.008 187 N CB 0.451 38.968 38.487 0.050 0.000 1.354 187 N HN 0.305 nan 8.380 nan 0.000 0.509 188 V N 2.048 121.985 119.914 0.038 0.000 3.087 188 V HA 0.480 4.604 4.120 0.006 0.000 0.312 188 V C -1.298 174.808 176.094 0.021 0.000 1.482 188 V CA -0.699 61.613 62.300 0.019 0.000 1.015 188 V CB 1.627 33.449 31.823 -0.002 0.000 1.055 188 V HN 0.584 nan 8.190 nan 0.000 0.478 189 D N 1.000 121.400 120.400 -0.001 0.000 2.437 189 D HA 0.644 5.288 4.640 0.006 0.000 0.259 189 D C -0.468 175.803 176.300 -0.048 0.000 1.118 189 D CA -0.267 53.730 54.000 -0.005 0.000 1.017 189 D CB 1.628 42.422 40.800 -0.008 0.000 1.120 189 D HN 0.683 nan 8.370 nan 0.000 0.541 190 L N -1.112 120.072 121.223 -0.064 0.000 2.327 190 L HA 0.742 5.086 4.340 0.006 0.000 0.258 190 L C -1.775 175.026 176.870 -0.116 0.000 1.024 190 L CA -0.963 53.788 54.840 -0.149 0.000 0.825 190 L CB 2.107 43.980 42.059 -0.311 0.000 1.386 190 L HN 0.242 nan 8.230 nan 0.000 0.417 191 V N 2.668 122.495 119.914 -0.147 0.000 2.488 191 V HA 0.648 4.772 4.120 0.006 0.000 0.293 191 V C 0.037 176.064 176.094 -0.112 0.000 1.027 191 V CA -0.363 61.879 62.300 -0.097 0.000 0.862 191 V CB 1.314 33.093 31.823 -0.072 0.000 1.008 191 V HN 0.879 nan 8.190 nan 0.000 0.428 192 A N 5.165 127.939 122.820 -0.076 0.000 2.302 192 A HA 0.951 5.275 4.320 0.006 0.000 0.285 192 A C -0.726 176.856 177.584 -0.004 0.000 1.105 192 A CA -0.494 51.509 52.037 -0.056 0.000 0.816 192 A CB 1.136 20.127 19.000 -0.015 0.000 1.067 192 A HN 1.004 nan 8.150 nan 0.000 0.489 193 L N 1.629 122.864 121.223 0.019 0.000 2.562 193 L HA 0.468 4.811 4.340 0.006 0.000 0.266 193 L C -1.541 175.391 176.870 0.104 0.000 0.949 193 L CA -0.439 54.433 54.840 0.053 0.000 0.879 193 L CB 1.815 43.880 42.059 0.010 0.000 1.278 193 L HN 1.018 nan 8.230 nan 0.000 0.404 194 H N 4.218 123.320 119.070 0.052 0.000 2.727 194 H HA 0.758 5.317 4.556 0.006 0.000 0.330 194 H C -0.761 174.639 175.328 0.119 0.000 0.986 194 H CA 0.106 56.200 56.048 0.075 0.000 1.251 194 H CB 1.827 31.645 29.762 0.093 0.000 1.493 194 H HN 0.748 nan 8.280 nan 0.000 0.515 195 A N 4.261 126.840 122.820 -0.400 0.000 2.327 195 A HA 0.154 4.478 4.320 0.006 0.000 0.283 195 A C 0.612 177.962 177.584 -0.389 0.000 1.127 195 A CA -0.590 51.309 52.037 -0.230 0.000 0.810 195 A CB 0.121 19.018 19.000 -0.171 0.000 1.066 195 A HN 1.053 nan 8.150 nan 0.000 0.492 196 W N 2.972 124.194 121.300 -0.130 0.000 2.380 196 W HA -0.025 4.639 4.660 0.007 0.000 0.317 196 W C 1.204 177.717 176.519 -0.009 0.000 1.196 196 W CA 1.967 59.352 57.345 0.067 0.000 1.307 196 W CB -0.059 29.587 29.460 0.310 0.000 1.157 196 W HN 0.568 nan 8.180 nan 0.000 0.483 197 S N 0.673 116.311 115.700 -0.104 0.000 2.480 197 S HA 0.142 4.615 4.470 0.006 0.000 0.286 197 S C 0.372 174.843 174.600 -0.216 0.000 1.180 197 S CA -0.419 57.575 58.200 -0.343 0.000 1.075 197 S CB 0.996 64.017 63.200 -0.299 0.000 0.996 197 S HN 0.159 nan 8.310 nan 0.000 0.487 198 D N 2.684 122.970 120.400 -0.190 0.000 2.183 198 D HA 0.053 4.696 4.640 0.006 0.000 0.205 198 D C 0.737 176.980 176.300 -0.095 0.000 0.962 198 D CA 0.487 54.414 54.000 -0.122 0.000 0.849 198 D CB -0.098 40.651 40.800 -0.084 0.000 0.978 198 D HN 0.351 nan 8.370 nan 0.000 0.488 199 V N 1.902 121.765 119.914 -0.085 0.000 2.775 199 V HA 0.026 4.150 4.120 0.006 0.000 0.299 199 V C 0.548 176.557 176.094 -0.142 0.000 1.062 199 V CA -0.342 61.925 62.300 -0.055 0.000 1.063 199 V CB 1.023 32.882 31.823 0.059 0.000 0.994 199 V HN 0.047 nan 8.190 nan 0.000 0.483 200 D N 3.773 124.103 120.400 -0.117 0.000 1.681 200 D HA -0.063 4.581 4.640 0.006 0.000 0.287 200 D C 0.634 176.784 176.300 -0.250 0.000 1.072 200 D CA 0.329 54.239 54.000 -0.151 0.000 0.940 200 D CB -0.188 40.551 40.800 -0.101 0.000 1.361 200 D HN 0.408 nan 8.370 nan 0.000 0.455 201 V N 1.937 121.715 119.914 -0.226 0.000 3.009 201 V HA -0.172 3.952 4.120 0.006 0.000 0.267 201 V C 0.191 175.958 176.094 -0.544 0.000 0.967 201 V CA 0.660 62.782 62.300 -0.297 0.000 1.157 201 V CB -1.361 30.366 31.823 -0.161 0.000 0.806 201 V HN 0.328 nan 8.190 nan 0.000 0.452 202 S N 5.053 120.150 115.700 -1.006 0.000 3.731 202 S HA -0.153 4.321 4.470 0.006 0.000 0.394 202 S C 0.843 175.183 174.600 -0.434 0.000 0.700 202 S CA 0.940 58.595 58.200 -0.908 0.000 1.881 202 S CB -0.577 62.268 63.200 -0.592 0.000 1.196 202 S HN 0.988 nan 8.310 nan 0.000 0.566 203 E N 2.390 122.413 120.200 -0.294 0.000 3.312 203 E HA 0.107 4.461 4.350 0.006 0.000 0.215 203 E C -0.643 176.022 176.600 0.108 0.000 1.160 203 E CA -0.765 55.581 56.400 -0.088 0.000 1.267 203 E CB 0.237 29.919 29.700 -0.029 0.000 1.361 203 E HN 0.521 nan 8.360 nan 0.000 0.433 204 W N 2.264 123.587 121.300 0.040 0.000 2.030 204 W HA 0.351 5.014 4.660 0.006 0.000 0.371 204 W C -1.313 175.234 176.519 0.047 0.000 1.456 204 W CA -2.168 55.208 57.345 0.052 0.000 1.570 204 W CB -1.077 28.436 29.460 0.088 0.000 1.249 204 W HN 0.199 nan 8.180 nan 0.000 0.677 205 P HA 0.027 nan 4.420 nan 0.000 0.272 205 P C 0.520 177.918 177.300 0.162 0.000 1.243 205 P CA -0.057 63.146 63.100 0.172 0.000 0.803 205 P CB -0.004 31.769 31.700 0.121 0.000 0.974 206 G N 1.348 110.214 108.800 0.109 0.000 2.809 206 G HA2 0.087 4.051 3.960 0.006 0.000 0.260 206 G HA3 0.087 4.051 3.960 0.006 0.000 0.260 206 G C 0.832 175.791 174.900 0.100 0.000 0.734 206 G CA -0.301 44.854 45.100 0.091 0.000 2.020 206 G HN 0.512 nan 8.290 nan 0.000 0.578 207 I N -1.542 119.110 120.570 0.137 0.000 2.529 207 I HA 0.254 4.428 4.170 0.006 0.000 0.284 207 I C -0.416 175.752 176.117 0.085 0.000 1.082 207 I CA -1.297 60.084 61.300 0.134 0.000 1.406 207 I CB 1.115 39.247 38.000 0.221 0.000 1.405 207 I HN -0.070 nan 8.210 nan 0.000 0.548 208 D N 7.583 128.011 120.400 0.046 0.000 2.441 208 D HA -0.062 4.582 4.640 0.006 0.000 0.243 208 D C 0.920 177.199 176.300 -0.035 0.000 1.257 208 D CA -0.159 53.846 54.000 0.007 0.000 1.027 208 D CB -0.110 40.678 40.800 -0.020 0.000 1.084 208 D HN 0.733 nan 8.370 nan 0.000 0.514 209 W N 4.795 125.986 121.300 -0.182 0.000 2.354 209 W HA -0.137 4.526 4.660 0.006 0.000 0.315 209 W C -1.225 175.165 176.519 -0.215 0.000 1.206 209 W CA 0.702 57.883 57.345 -0.273 0.000 1.290 209 W CB -1.118 28.203 29.460 -0.232 0.000 1.152 209 W HN 0.348 nan 8.180 nan 0.000 0.489 210 P HA -0.202 nan 4.420 nan 0.000 0.217 210 P C 1.547 178.546 177.300 -0.502 0.000 1.151 210 P CA 3.378 66.136 63.100 -0.568 0.000 0.849 210 P CB -0.510 31.047 31.700 -0.238 0.000 0.787 211 A N -0.831 121.781 122.820 -0.345 0.000 1.935 211 A HA -0.086 4.237 4.320 0.006 0.000 0.214 211 A C 2.179 179.592 177.584 -0.285 0.000 1.178 211 A CA 1.974 53.861 52.037 -0.251 0.000 0.640 211 A CB -1.764 17.151 19.000 -0.142 0.000 0.825 211 A HN 0.322 nan 8.150 nan 0.000 0.447 212 T N -2.224 112.120 114.554 -0.350 0.000 2.995 212 T HA -0.140 4.214 4.350 0.006 0.000 0.269 212 T C 1.862 176.274 174.700 -0.481 0.000 1.091 212 T CA 1.369 63.275 62.100 -0.325 0.000 1.128 212 T CB -0.228 68.419 68.868 -0.368 0.000 0.891 212 T HN 0.566 nan 8.240 nan 0.000 0.492 213 Q N 2.041 121.317 119.800 -0.874 0.000 1.994 213 Q HA -0.043 4.301 4.340 0.006 0.000 0.198 213 Q C 1.480 177.218 176.000 -0.437 0.000 0.976 213 Q CA 1.239 56.447 55.803 -0.992 0.000 0.828 213 Q CB -0.194 27.561 28.738 -1.638 0.000 0.894 213 Q HN 0.718 nan 8.270 nan 0.000 0.432 217 E N 0.004 120.211 120.200 0.012 0.000 2.152 217 E HA -0.198 4.156 4.350 0.006 0.000 0.192 217 E C 1.930 178.536 176.600 0.010 0.000 0.983 217 E CA 1.387 57.795 56.400 0.014 0.000 0.818 217 E CB 0.017 29.707 29.700 -0.016 0.000 0.758 217 E HN 0.613 nan 8.360 nan 0.000 0.467 218 Q N 0.789 120.589 119.800 -0.001 0.000 1.994 218 Q HA -0.107 4.237 4.340 0.006 0.000 0.198 218 Q C 2.178 178.185 176.000 0.012 0.000 0.976 218 Q CA 1.322 57.127 55.803 0.003 0.000 0.828 218 Q CB -0.245 28.491 28.738 -0.004 0.000 0.894 218 Q HN 0.090 nan 8.270 nan 0.000 0.432 219 V N 1.184 121.104 119.914 0.009 0.000 2.380 219 V HA -0.271 3.852 4.120 0.006 0.000 0.251 219 V C 2.330 178.420 176.094 -0.007 0.000 1.063 219 V CA 1.935 64.237 62.300 0.003 0.000 1.055 219 V CB -0.723 31.099 31.823 -0.002 0.000 0.657 219 V HN 0.458 nan 8.190 nan 0.000 0.455 220 L N 0.004 121.220 121.223 -0.011 0.000 2.023 220 L HA -0.089 4.255 4.340 0.006 0.000 0.205 220 L C 2.613 179.512 176.870 0.049 0.000 1.073 220 L CA 1.687 56.527 54.840 0.000 0.000 0.745 220 L CB -0.572 41.499 42.059 0.020 0.000 0.900 220 L HN 0.316 nan 8.230 nan 0.000 0.435 221 A N -0.268 122.581 122.820 0.048 0.000 1.948 221 A HA -0.266 4.057 4.320 0.006 0.000 0.220 221 A C 2.039 179.662 177.584 0.066 0.000 1.177 221 A CA 1.934 54.008 52.037 0.061 0.000 0.636 221 A CB -0.593 18.433 19.000 0.043 0.000 0.815 221 A HN 0.600 nan 8.150 nan 0.000 0.449 222 E N -0.442 119.787 120.200 0.048 0.000 2.012 222 E HA -0.240 4.114 4.350 0.006 0.000 0.197 222 E C 2.089 178.730 176.600 0.068 0.000 1.007 222 E CA 1.653 58.080 56.400 0.045 0.000 0.816 222 E CB -0.299 29.419 29.700 0.029 0.000 0.762 222 E HN 0.848 nan 8.360 nan 0.000 0.451 223 R N 0.908 121.459 120.500 0.084 0.000 2.319 223 R HA 0.047 4.391 4.340 0.006 0.000 0.204 223 R C 1.536 177.988 176.300 0.254 0.000 0.954 223 R CA 0.333 56.512 56.100 0.131 0.000 1.066 223 R CB -0.138 30.232 30.300 0.116 0.000 0.991 223 R HN 0.165 nan 8.270 nan 0.000 0.486 224 L N 0.036 121.403 121.223 0.240 0.000 2.640 224 L HA 0.325 4.669 4.340 0.006 0.000 0.230 224 L C 2.052 179.072 176.870 0.250 0.000 1.123 224 L CA 0.133 55.184 54.840 0.351 0.000 0.900 224 L CB 0.383 42.623 42.059 0.301 0.000 1.146 224 L HN 0.274 nan 8.230 nan 0.000 0.484 225 A N 0.632 123.537 122.820 0.140 0.000 1.897 225 A HA -0.023 4.301 4.320 0.006 0.000 0.215 225 A C 2.301 179.892 177.584 0.011 0.000 1.181 225 A CA 1.424 53.502 52.037 0.069 0.000 0.620 225 A CB -0.884 18.138 19.000 0.037 0.000 0.821 225 A HN 0.380 nan 8.150 nan 0.000 0.443 226 G N -1.955 106.818 108.800 -0.045 0.000 2.501 226 G HA2 -0.179 3.785 3.960 0.006 0.000 0.220 226 G HA3 -0.179 3.785 3.960 0.006 0.000 0.220 226 G C 1.218 175.879 174.900 -0.397 0.000 1.114 226 G CA 0.991 45.951 45.100 -0.233 0.000 0.757 226 G HN 0.675 nan 8.290 nan 0.000 0.559 227 W N -1.118 120.096 121.300 -0.144 0.000 2.846 227 W HA 0.233 4.897 4.660 0.005 0.000 0.273 227 W C 2.607 178.952 176.519 -0.291 0.000 1.081 227 W CA 0.279 57.426 57.345 -0.330 0.000 1.692 227 W CB -0.494 28.455 29.460 -0.851 0.000 1.106 227 W HN 0.104 nan 8.180 nan 0.000 0.577 228 Q N 1.668 121.482 119.800 0.023 0.000 2.165 228 Q HA -0.330 4.014 4.340 0.006 0.000 0.215 228 Q C 1.744 177.774 176.000 0.050 0.000 1.010 228 Q CA 2.648 58.485 55.803 0.057 0.000 0.896 228 Q CB -0.515 28.277 28.738 0.090 0.000 0.956 228 Q HN 0.382 nan 8.270 nan 0.000 0.413 229 E N -0.241 119.964 120.200 0.009 0.000 1.992 229 E HA -0.196 4.157 4.350 0.006 0.000 0.202 229 E C 1.868 178.448 176.600 -0.033 0.000 1.007 229 E CA 1.436 57.825 56.400 -0.019 0.000 0.857 229 E CB -0.410 29.256 29.700 -0.056 0.000 0.796 229 E HN 0.341 nan 8.360 nan 0.000 0.486 230 R N -1.391 119.055 120.500 -0.090 0.000 2.370 230 R HA -0.236 4.108 4.340 0.006 0.000 0.268 230 R C 0.158 176.246 176.300 -0.354 0.000 1.131 230 R CA 1.950 57.914 56.100 -0.227 0.000 0.997 230 R CB -0.409 29.772 30.300 -0.198 0.000 0.888 230 R HN 0.386 nan 8.270 nan 0.000 0.484 231 Y N -0.994 119.289 120.300 -0.027 0.000 2.592 231 Y HA 0.336 4.889 4.550 0.006 0.000 0.354 231 Y C -2.192 173.736 175.900 0.046 0.000 1.063 231 Y CA -2.519 55.597 58.100 0.028 0.000 1.205 231 Y CB 1.270 39.766 38.460 0.061 0.000 1.106 231 Y HN 0.016 nan 8.280 nan 0.000 0.649 232 P HA 0.216 nan 4.420 nan 0.000 0.277 232 P C -0.028 177.350 177.300 0.129 0.000 1.276 232 P CA 0.014 63.178 63.100 0.107 0.000 0.788 232 P CB 0.651 32.384 31.700 0.056 0.000 1.114 233 N N -4.133 114.628 118.700 0.102 0.000 2.936 233 N HA -0.125 4.619 4.740 0.006 0.000 0.236 233 N C -0.371 175.205 175.510 0.111 0.000 0.930 233 N CA 1.388 54.495 53.050 0.095 0.000 0.966 233 N CB -2.137 36.404 38.487 0.089 0.000 1.090 233 N HN 0.342 nan 8.380 nan 0.000 0.592 234 V N -2.763 117.239 119.914 0.148 0.000 2.376 234 V HA 0.903 5.027 4.120 0.006 0.000 0.287 234 V C 0.354 176.539 176.094 0.150 0.000 1.015 234 V CA -0.849 61.544 62.300 0.155 0.000 0.834 234 V CB 1.599 33.559 31.823 0.228 0.000 1.001 234 V HN 0.312 nan 8.190 nan 0.000 0.428 235 A N 6.590 129.469 122.820 0.098 0.000 2.396 235 A HA 0.651 4.975 4.320 0.006 0.000 0.279 235 A C 0.111 177.747 177.584 0.087 0.000 1.165 235 A CA -0.312 51.775 52.037 0.084 0.000 0.824 235 A CB -0.260 18.771 19.000 0.052 0.000 1.100 235 A HN 0.932 nan 8.150 nan 0.000 0.516 236 I N 3.535 124.178 120.570 0.121 0.000 2.308 236 I HA 0.108 4.282 4.170 0.006 0.000 0.293 236 I C 0.176 176.336 176.117 0.071 0.000 1.078 236 I CA 0.283 61.657 61.300 0.123 0.000 1.292 236 I CB 0.699 38.822 38.000 0.205 0.000 1.423 236 I HN 0.523 nan 8.210 nan 0.000 0.493 237 T N 6.860 121.433 114.554 0.032 0.000 2.795 237 T HA 0.454 4.807 4.350 0.006 0.000 0.282 237 T C -0.084 174.628 174.700 0.021 0.000 0.980 237 T CA -0.774 61.340 62.100 0.023 0.000 1.012 237 T CB 0.865 69.736 68.868 0.005 0.000 0.936 237 T HN 0.514 nan 8.240 nan 0.000 0.457 238 R N 1.588 122.108 120.500 0.033 0.000 2.599 238 R HA 0.740 5.083 4.340 0.006 0.000 0.295 238 R C -1.878 174.450 176.300 0.046 0.000 0.963 238 R CA -0.862 55.264 56.100 0.043 0.000 0.883 238 R CB 0.703 31.038 30.300 0.058 0.000 1.171 238 R HN 0.370 nan 8.270 nan 0.000 0.450 239 V N 2.632 122.581 119.914 0.058 0.000 2.577 239 V HA 0.366 4.490 4.120 0.006 0.000 0.303 239 V C -0.483 175.681 176.094 0.117 0.000 1.042 239 V CA -0.928 61.414 62.300 0.070 0.000 0.872 239 V CB 2.157 34.010 31.823 0.049 0.000 0.998 239 V HN 0.570 nan 8.190 nan 0.000 0.423 240 V N 5.859 125.859 119.914 0.143 0.000 2.417 240 V HA 0.589 4.713 4.120 0.006 0.000 0.291 240 V C -0.097 176.171 176.094 0.289 0.000 1.024 240 V CA -0.322 62.117 62.300 0.231 0.000 0.861 240 V CB 1.894 33.855 31.823 0.230 0.000 0.985 240 V HN 0.665 nan 8.190 nan 0.000 0.436 241 V N 4.247 124.328 119.914 0.278 0.000 3.103 241 V HA 0.648 4.772 4.120 0.006 0.000 0.318 241 V C 1.173 177.367 176.094 0.165 0.000 1.114 241 V CA -0.133 62.303 62.300 0.227 0.000 1.020 241 V CB 1.449 33.308 31.823 0.060 0.000 1.085 241 V HN 0.841 nan 8.190 nan 0.000 0.446 242 R N 0.221 120.551 120.500 -0.284 0.000 2.127 242 R HA 0.126 4.470 4.340 0.006 0.000 0.217 242 R C 0.813 176.944 176.300 -0.281 0.000 1.074 242 R CA 1.754 57.353 56.100 -0.836 0.000 0.991 242 R CB -0.615 28.772 30.300 -1.522 0.000 0.895 242 R HN 0.948 nan 8.270 nan 0.000 0.450 243 D N -2.616 117.653 120.400 -0.218 0.000 3.604 243 D HA 0.388 5.032 4.640 0.006 0.000 0.181 243 D C -0.021 176.195 176.300 -0.140 0.000 1.161 243 D CA 0.570 54.454 54.000 -0.193 0.000 1.302 243 D CB 0.404 41.072 40.800 -0.219 0.000 1.058 243 D HN 0.375 nan 8.370 nan 0.000 0.348 244 Q N 0.923 120.647 119.800 -0.127 0.000 2.262 244 Q HA 0.213 4.557 4.340 0.006 0.000 0.272 244 Q C -2.093 173.854 176.000 -0.087 0.000 1.076 244 Q CA -0.725 55.018 55.803 -0.101 0.000 0.905 244 Q CB 0.033 28.718 28.738 -0.088 0.000 1.182 244 Q HN 0.290 nan 8.270 nan 0.000 0.390 245 P HA 0.145 nan 4.420 nan 0.000 0.251 245 P C 0.727 177.989 177.300 -0.063 0.000 1.223 245 P CA 1.087 64.139 63.100 -0.080 0.000 0.796 245 P CB 0.597 32.239 31.700 -0.095 0.000 1.068 246 A N 0.743 123.528 122.820 -0.059 0.000 1.944 246 A HA 0.193 4.517 4.320 0.006 0.000 0.209 246 A C 2.505 180.057 177.584 -0.052 0.000 1.328 246 A CA 1.061 53.067 52.037 -0.052 0.000 0.693 246 A CB -1.349 17.623 19.000 -0.046 0.000 0.994 246 A HN 0.128 nan 8.150 nan 0.000 0.485 247 R N 0.015 120.482 120.500 -0.054 0.000 2.355 247 R HA -0.083 4.260 4.340 0.006 0.000 0.219 247 R C 1.800 178.069 176.300 -0.053 0.000 1.107 247 R CA 2.125 58.193 56.100 -0.053 0.000 1.021 247 R CB -1.064 29.203 30.300 -0.055 0.000 0.852 247 R HN 0.768 nan 8.270 nan 0.000 0.475 248 Q N -1.200 118.569 119.800 -0.052 0.000 2.499 248 Q HA 0.309 4.653 4.340 0.006 0.000 0.213 248 Q C 2.164 178.137 176.000 -0.046 0.000 0.929 248 Q CA 0.192 55.967 55.803 -0.047 0.000 0.904 248 Q CB 0.273 28.985 28.738 -0.043 0.000 1.052 248 Q HN 0.463 nan 8.270 nan 0.000 0.589 249 L N 0.044 121.239 121.223 -0.048 0.000 2.021 249 L HA -0.267 4.077 4.340 0.006 0.000 0.215 249 L C 2.107 178.943 176.870 -0.057 0.000 1.074 249 L CA 1.183 55.992 54.840 -0.051 0.000 0.760 249 L CB -0.631 41.397 42.059 -0.050 0.000 0.889 249 L HN 0.146 nan 8.230 nan 0.000 0.433 250 V N -1.064 118.816 119.914 -0.057 0.000 2.276 250 V HA -0.343 3.780 4.120 0.006 0.000 0.224 250 V C 2.130 178.183 176.094 -0.069 0.000 0.988 250 V CA 1.469 63.730 62.300 -0.065 0.000 1.003 250 V CB -0.496 31.289 31.823 -0.064 0.000 0.653 250 V HN 0.534 nan 8.190 nan 0.000 0.478 251 Q N 0.078 119.839 119.800 -0.064 0.000 2.168 251 Q HA -0.343 4.001 4.340 0.006 0.000 0.369 251 Q C 2.022 177.987 176.000 -0.058 0.000 1.020 251 Q CA 2.885 58.653 55.803 -0.058 0.000 0.915 251 Q CB -0.950 27.759 28.738 -0.050 0.000 0.948 251 Q HN 0.830 nan 8.270 nan 0.000 0.520 252 R N 1.059 121.528 120.500 -0.050 0.000 2.484 252 R HA -0.076 4.267 4.340 0.006 0.000 0.217 252 R C 1.699 177.964 176.300 -0.059 0.000 1.166 252 R CA 1.279 57.349 56.100 -0.049 0.000 1.126 252 R CB -0.607 29.669 30.300 -0.039 0.000 0.801 252 R HN 0.348 nan 8.270 nan 0.000 0.491 253 S N 0.465 116.124 115.700 -0.068 0.000 2.446 253 S HA -0.048 4.426 4.470 0.006 0.000 0.225 253 S C 1.415 175.968 174.600 -0.079 0.000 1.016 253 S CA 0.262 58.415 58.200 -0.079 0.000 0.943 253 S CB 0.124 63.272 63.200 -0.087 0.000 0.786 253 S HN 0.490 nan 8.310 nan 0.000 0.508 254 E N 1.198 121.354 120.200 -0.072 0.000 2.333 254 E HA -0.169 4.185 4.350 0.006 0.000 0.200 254 E C 1.153 177.718 176.600 -0.059 0.000 1.010 254 E CA 1.309 57.669 56.400 -0.067 0.000 0.841 254 E CB -0.122 29.543 29.700 -0.058 0.000 0.757 254 E HN 0.723 nan 8.360 nan 0.000 0.508 255 E N -0.851 119.314 120.200 -0.058 0.000 2.562 255 E HA 0.234 4.588 4.350 0.006 0.000 0.214 255 E C -0.218 176.348 176.600 -0.056 0.000 0.979 255 E CA -0.165 56.205 56.400 -0.050 0.000 1.002 255 E CB 1.289 30.964 29.700 -0.042 0.000 1.048 255 E HN 0.133 nan 8.360 nan 0.000 0.488 256 A N 0.912 123.690 122.820 -0.070 0.000 2.389 256 A HA 0.441 4.765 4.320 0.006 0.000 0.293 256 A C 0.052 177.577 177.584 -0.097 0.000 1.186 256 A CA -0.556 51.432 52.037 -0.082 0.000 0.828 256 A CB 0.868 19.814 19.000 -0.091 0.000 1.369 256 A HN 0.096 nan 8.150 nan 0.000 0.446 257 Q N -0.996 118.734 119.800 -0.116 0.000 2.189 257 Q HA 0.564 4.907 4.340 0.006 0.000 0.223 257 Q C -0.880 174.992 176.000 -0.215 0.000 0.828 257 Q CA -0.052 55.662 55.803 -0.148 0.000 0.967 257 Q CB 0.615 29.273 28.738 -0.134 0.000 1.139 257 Q HN 0.478 nan 8.270 nan 0.000 0.497 258 L N 0.603 121.712 121.223 -0.191 0.000 2.666 258 L HA 0.458 4.802 4.340 0.006 0.000 0.259 258 L C -1.889 174.887 176.870 -0.158 0.000 0.919 258 L CA -0.631 54.078 54.840 -0.218 0.000 0.927 258 L CB 2.473 44.387 42.059 -0.242 0.000 1.423 258 L HN -0.025 nan 8.230 nan 0.000 0.426 259 V N 4.552 124.386 119.914 -0.133 0.000 2.667 259 V HA 0.852 4.976 4.120 0.006 0.000 0.308 259 V C -0.703 175.337 176.094 -0.091 0.000 1.048 259 V CA -0.713 61.525 62.300 -0.104 0.000 0.928 259 V CB 2.025 33.801 31.823 -0.078 0.000 1.004 259 V HN 0.529 nan 8.190 nan 0.000 0.444 260 V N 4.044 123.901 119.914 -0.095 0.000 2.686 260 V HA 0.800 4.924 4.120 0.006 0.000 0.306 260 V C -0.774 175.276 176.094 -0.073 0.000 1.065 260 V CA -0.618 61.633 62.300 -0.082 0.000 0.894 260 V CB 2.049 33.807 31.823 -0.109 0.000 1.004 260 V HN 0.876 nan 8.190 nan 0.000 0.424 261 V N 0.970 120.853 119.914 -0.051 0.000 2.924 261 V HA 0.945 5.069 4.120 0.006 0.000 0.300 261 V C 0.266 176.341 176.094 -0.032 0.000 1.227 261 V CA -0.109 62.166 62.300 -0.042 0.000 0.954 261 V CB 1.302 33.104 31.823 -0.036 0.000 1.055 261 V HN 1.108 nan 8.190 nan 0.000 0.429 262 G N 2.285 111.069 108.800 -0.027 0.000 2.732 262 G HA2 0.360 4.323 3.960 0.006 0.000 0.244 262 G HA3 0.360 4.323 3.960 0.006 0.000 0.244 262 G C 1.043 175.924 174.900 -0.031 0.000 1.226 262 G CA 0.197 45.284 45.100 -0.023 0.000 0.860 262 G HN 1.938 nan 8.290 nan 0.000 0.583 263 S N -0.906 114.772 115.700 -0.037 0.000 2.527 263 S HA 0.199 4.673 4.470 0.006 0.000 0.222 263 S C 1.065 175.626 174.600 -0.064 0.000 0.985 263 S CA 0.291 58.458 58.200 -0.054 0.000 0.921 263 S CB 0.183 63.344 63.200 -0.066 0.000 0.772 263 S HN 0.609 nan 8.310 nan 0.000 0.529 264 R N -1.512 118.957 120.500 -0.051 0.000 2.844 264 R HA 0.694 5.038 4.340 0.006 0.000 0.264 264 R C -0.414 175.865 176.300 -0.035 0.000 1.077 264 R CA -0.439 55.627 56.100 -0.057 0.000 0.953 264 R CB 1.275 31.532 30.300 -0.071 0.000 1.272 264 R HN 0.270 nan 8.270 nan 0.000 0.447 265 G N -0.095 108.684 108.800 -0.035 0.000 2.650 265 G HA2 0.284 4.248 3.960 0.006 0.000 0.310 265 G HA3 0.284 4.248 3.960 0.006 0.000 0.310 265 G C -1.636 173.257 174.900 -0.012 0.000 1.270 265 G CA -1.074 44.017 45.100 -0.015 0.000 0.810 265 G HN 0.538 nan 8.290 nan 0.000 0.493 266 R N -0.081 120.420 120.500 0.001 0.000 2.370 266 R HA 0.569 4.912 4.340 0.006 0.000 0.309 266 R C 0.588 176.884 176.300 -0.006 0.000 1.059 266 R CA 0.505 56.607 56.100 0.003 0.000 0.981 266 R CB 0.378 30.687 30.300 0.014 0.000 0.972 266 R HN 2.148 nan 8.270 nan 0.000 0.437 267 G N 1.151 109.948 108.800 -0.005 0.000 2.500 267 G HA2 0.307 4.270 3.960 0.006 0.000 0.209 267 G HA3 0.307 4.270 3.960 0.006 0.000 0.209 267 G C 0.030 174.923 174.900 -0.011 0.000 1.283 267 G CA -0.231 44.870 45.100 0.002 0.000 0.960 267 G HN 1.628 nan 8.290 nan 0.000 0.528 268 G N -2.329 106.474 108.800 0.006 0.000 2.692 268 G HA2 0.505 4.468 3.960 0.006 0.000 0.686 268 G HA3 0.505 4.468 3.960 0.006 0.000 0.686 268 G C -0.144 174.750 174.900 -0.011 0.000 1.243 268 G CA 0.447 45.517 45.100 -0.050 0.000 0.782 268 G HN 2.348 nan 8.290 nan 0.000 0.625 269 Y N -0.315 119.978 120.300 -0.011 0.000 2.613 269 Y HA 0.821 5.374 4.550 0.005 0.000 0.359 269 Y C 1.839 177.734 175.900 -0.008 0.000 1.289 269 Y CA 0.368 58.463 58.100 -0.009 0.000 1.460 269 Y CB -0.632 37.823 38.460 -0.008 0.000 1.622 269 Y HN 1.327 nan 8.280 nan 0.000 0.631 270 A N 0.980 123.945 122.820 0.242 0.000 1.873 270 A HA 0.161 4.485 4.320 0.006 0.000 0.211 270 A C 1.501 179.102 177.584 0.028 0.000 1.218 270 A CA 1.617 53.726 52.037 0.121 0.000 0.659 270 A CB -1.713 17.380 19.000 0.154 0.000 0.853 270 A HN 1.057 nan 8.150 nan 0.000 0.466 274 V N 0.566 120.380 119.914 -0.167 0.000 2.969 274 V HA 0.806 4.929 4.120 0.006 0.000 0.304 274 V C -0.359 175.669 176.094 -0.111 0.000 1.192 274 V CA -0.098 62.127 62.300 -0.126 0.000 0.962 274 V CB 2.092 33.855 31.823 -0.100 0.000 1.045 274 V HN 0.092 nan 8.190 nan 0.000 0.428 275 G N 2.906 111.652 108.800 -0.091 0.000 2.441 275 G HA2 0.331 4.295 3.960 0.006 0.000 0.243 275 G HA3 0.331 4.295 3.960 0.006 0.000 0.243 275 G C 1.116 175.988 174.900 -0.047 0.000 1.281 275 G CA 0.334 45.390 45.100 -0.073 0.000 0.854 275 G HN 1.536 nan 8.290 nan 0.000 0.560 276 S N 0.986 116.669 115.700 -0.028 0.000 2.447 276 S HA -0.126 4.348 4.470 0.006 0.000 0.233 276 S C 1.994 176.584 174.600 -0.018 0.000 1.006 276 S CA 1.152 59.347 58.200 -0.008 0.000 0.957 276 S CB -0.005 63.206 63.200 0.018 0.000 0.773 276 S HN 0.287 nan 8.310 nan 0.000 0.507 277 V N 1.653 121.551 119.914 -0.026 0.000 2.788 277 V HA 0.140 4.264 4.120 0.006 0.000 0.251 277 V C 2.688 178.764 176.094 -0.031 0.000 1.068 277 V CA 1.205 63.487 62.300 -0.031 0.000 1.090 277 V CB -1.234 30.568 31.823 -0.036 0.000 0.710 277 V HN 0.606 nan 8.190 nan 0.000 0.467 278 G N -0.079 108.702 108.800 -0.032 0.000 2.556 278 G HA2 -0.264 3.700 3.960 0.006 0.000 0.215 278 G HA3 -0.264 3.700 3.960 0.006 0.000 0.215 278 G C 1.379 176.265 174.900 -0.023 0.000 1.258 278 G CA 0.897 45.979 45.100 -0.031 0.000 0.811 278 G HN 0.490 nan 8.290 nan 0.000 0.557 279 E N -0.561 119.624 120.200 -0.025 0.000 2.113 279 E HA -0.313 4.041 4.350 0.006 0.000 0.210 279 E C 2.400 178.994 176.600 -0.010 0.000 1.040 279 E CA 2.146 58.536 56.400 -0.018 0.000 0.847 279 E CB -0.544 29.144 29.700 -0.020 0.000 0.755 279 E HN 0.369 nan 8.360 nan 0.000 0.459 280 T N -0.765 113.781 114.554 -0.015 0.000 2.746 280 T HA -0.112 4.242 4.350 0.006 0.000 0.267 280 T C 1.827 176.517 174.700 -0.016 0.000 1.039 280 T CA 1.492 63.582 62.100 -0.016 0.000 1.142 280 T CB -0.163 68.692 68.868 -0.022 0.000 0.866 280 T HN 0.126 nan 8.240 nan 0.000 0.444 281 V N 1.500 121.403 119.914 -0.017 0.000 2.515 281 V HA -0.032 4.091 4.120 0.006 0.000 0.250 281 V C 2.920 179.020 176.094 0.010 0.000 1.058 281 V CA 1.615 63.904 62.300 -0.018 0.000 1.064 281 V CB -1.160 30.648 31.823 -0.026 0.000 0.675 281 V HN 0.597 nan 8.190 nan 0.000 0.461 282 A N 0.749 123.584 122.820 0.026 0.000 1.873 282 A HA -0.250 4.074 4.320 0.006 0.000 0.215 282 A C 2.247 179.920 177.584 0.148 0.000 1.186 282 A CA 1.730 53.809 52.037 0.069 0.000 0.616 282 A CB -0.443 18.572 19.000 0.025 0.000 0.823 282 A HN 0.724 nan 8.150 nan 0.000 0.442 283 Q N -1.502 118.345 119.800 0.079 0.000 2.378 283 Q HA 0.066 4.409 4.340 0.006 0.000 0.205 283 Q C 0.981 177.011 176.000 0.050 0.000 0.954 283 Q CA 1.018 56.873 55.803 0.086 0.000 0.901 283 Q CB -0.113 28.639 28.738 0.022 0.000 0.981 283 Q HN 0.430 nan 8.270 nan 0.000 0.483 284 L N 0.148 121.366 121.223 -0.009 0.000 2.701 284 L HA 0.412 4.756 4.340 0.006 0.000 0.238 284 L C 0.707 177.475 176.870 -0.171 0.000 1.106 284 L CA 0.081 54.869 54.840 -0.087 0.000 0.898 284 L CB 0.339 42.359 42.059 -0.064 0.000 1.188 284 L HN 0.212 nan 8.230 nan 0.000 0.508 285 A N 0.398 123.115 122.820 -0.171 0.000 2.366 285 A HA 0.398 4.721 4.320 0.006 0.000 0.249 285 A C 0.507 177.823 177.584 -0.446 0.000 1.084 285 A CA -0.255 51.656 52.037 -0.210 0.000 0.794 285 A CB 0.197 19.140 19.000 -0.096 0.000 1.034 285 A HN 0.284 nan 8.150 nan 0.000 0.491 286 R N 1.291 121.618 120.500 -0.288 0.000 3.585 286 R HA 0.335 4.679 4.340 0.006 0.000 0.324 286 R C -1.111 175.094 176.300 -0.157 0.000 1.372 286 R CA 0.039 55.979 56.100 -0.267 0.000 1.291 286 R CB -0.389 29.811 30.300 -0.167 0.000 1.470 286 R HN 0.627 nan 8.270 nan 0.000 0.633 287 T N 1.100 115.589 114.554 -0.108 0.000 3.033 287 T HA 0.200 4.554 4.350 0.006 0.000 0.362 287 T C -3.009 171.698 174.700 0.012 0.000 1.723 287 T CA -0.982 61.081 62.100 -0.062 0.000 1.110 287 T CB 2.529 71.333 68.868 -0.107 0.000 1.515 287 T HN 0.029 nan 8.240 nan 0.000 0.484 288 P HA 0.241 nan 4.420 nan 0.000 0.266 288 P C -0.980 176.259 177.300 -0.101 0.000 1.193 288 P CA -0.148 62.843 63.100 -0.183 0.000 0.770 288 P CB 0.428 31.759 31.700 -0.614 0.000 0.836 289 V N 4.749 124.648 119.914 -0.026 0.000 2.419 289 V HA 0.289 4.413 4.120 0.006 0.000 0.287 289 V C 0.558 176.660 176.094 0.014 0.000 1.017 289 V CA -0.546 61.751 62.300 -0.005 0.000 0.844 289 V CB 1.137 32.982 31.823 0.037 0.000 1.011 289 V HN 0.389 nan 8.190 nan 0.000 0.429 290 I N 4.233 124.813 120.570 0.016 0.000 2.581 290 I HA 0.385 4.559 4.170 0.006 0.000 0.288 290 I C -0.264 175.859 176.117 0.011 0.000 1.047 290 I CA -0.452 60.876 61.300 0.047 0.000 1.374 290 I CB 1.651 39.690 38.000 0.065 0.000 1.423 290 I HN 0.268 nan 8.210 nan 0.000 0.549 291 V N 5.813 125.734 119.914 0.011 0.000 2.380 291 V HA 0.312 4.435 4.120 0.006 0.000 0.268 291 V C 0.452 176.541 176.094 -0.008 0.000 1.008 291 V CA -0.777 61.519 62.300 -0.008 0.000 0.823 291 V CB 1.116 32.930 31.823 -0.015 0.000 1.053 291 V HN 0.892 nan 8.190 nan 0.000 0.446 292 A N 5.757 128.572 122.820 -0.007 0.000 2.587 292 A HA 0.534 4.858 4.320 0.006 0.000 0.233 292 A C 0.568 178.147 177.584 -0.009 0.000 1.049 292 A CA 0.769 52.806 52.037 -0.001 0.000 0.754 292 A CB 0.245 19.246 19.000 0.002 0.000 0.977 292 A HN 0.863 nan 8.150 nan 0.000 0.509 293 R N 0.350 120.848 120.500 -0.004 0.000 2.844 293 R HA 0.584 4.928 4.340 0.006 0.000 0.264 293 R C -0.557 175.745 176.300 0.003 0.000 1.077 293 R CA -0.827 55.262 56.100 -0.017 0.000 0.953 293 R CB 0.538 30.811 30.300 -0.045 0.000 1.272 293 R HN 0.866 nan 8.270 nan 0.000 0.447 294 E N 0.000 120.197 120.200 -0.004 0.000 2.725 294 E HA 0.000 4.354 4.350 0.006 0.000 0.291 294 E CA 0.000 56.419 56.400 0.032 0.000 0.976 294 E CB 0.000 29.746 29.700 0.077 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440