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 2r4r_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYASLGERVT ITcKASQDIN SYLSWFQQKP GKSPKTLIYR DATA SEQUENCE ANRLVDGVPS RFIGTGSGQD YSLTISSLDY ADMGIYYcLQ YDEFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.050 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 I N 1.409 122.013 120.570 0.057 0.000 2.605 2 I HA 0.078 4.248 4.170 -0.000 0.000 0.252 2 I C -1.336 174.816 176.117 0.059 0.000 1.500 2 I CA -0.368 60.965 61.300 0.054 0.000 0.967 2 I CB 0.382 38.413 38.000 0.052 0.000 1.465 2 I HN -0.245 nan 8.210 nan 0.000 0.495 3 K N 5.807 126.241 120.400 0.056 0.000 2.561 3 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 3 K C -0.487 176.146 176.600 0.055 0.000 0.975 3 K CA 0.586 56.909 56.287 0.059 0.000 1.024 3 K CB 0.546 33.077 32.500 0.052 0.000 0.883 3 K HN 0.614 nan 8.250 nan 0.000 0.496 4 M N 2.373 122.009 119.600 0.059 0.000 2.037 4 M HA 0.046 4.526 4.480 -0.000 0.000 0.255 4 M C 0.038 176.370 176.300 0.054 0.000 0.914 4 M CA -0.387 54.941 55.300 0.047 0.000 0.986 4 M CB 1.776 34.389 32.600 0.022 0.000 1.947 4 M HN 0.553 nan 8.290 nan 0.000 0.419 5 T N 1.561 116.149 114.554 0.058 0.000 2.701 5 T HA 0.193 4.542 4.350 -0.000 0.000 0.303 5 T C -0.282 174.459 174.700 0.069 0.000 1.030 5 T CA 0.493 62.630 62.100 0.061 0.000 1.010 5 T CB 0.793 69.695 68.868 0.057 0.000 1.007 5 T HN 0.763 nan 8.240 nan 0.000 0.532 6 Q N 1.787 121.630 119.800 0.072 0.000 3.737 6 Q HA 0.287 4.627 4.340 -0.000 0.000 0.182 6 Q C -1.324 174.726 176.000 0.084 0.000 0.855 6 Q CA -0.329 55.532 55.803 0.096 0.000 0.781 6 Q CB 0.625 29.416 28.738 0.089 0.000 1.464 6 Q HN 0.637 nan 8.270 nan 0.000 0.462 7 S N 3.411 119.160 115.700 0.081 0.000 2.562 7 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 7 S C -2.048 172.583 174.600 0.052 0.000 1.281 7 S CA -1.153 57.081 58.200 0.056 0.000 1.045 7 S CB 0.891 64.119 63.200 0.046 0.000 0.962 7 S HN 0.561 nan 8.310 nan 0.000 0.503 8 P HA 0.280 nan 4.420 nan 0.000 0.333 8 P C 0.271 177.584 177.300 0.020 0.000 1.315 8 P CA -0.201 62.913 63.100 0.024 0.000 0.746 8 P CB 0.756 32.467 31.700 0.017 0.000 1.575 9 S N -2.086 113.624 115.700 0.016 0.000 3.429 9 S HA 0.173 4.643 4.470 -0.000 0.000 0.237 9 S C 0.579 175.182 174.600 0.005 0.000 1.037 9 S CA 0.051 58.254 58.200 0.005 0.000 0.806 9 S CB -0.660 62.547 63.200 0.013 0.000 0.882 9 S HN 0.473 nan 8.310 nan 0.000 0.556 10 S N 1.667 117.381 115.700 0.024 0.000 2.617 10 S HA 0.754 5.223 4.470 -0.000 0.000 0.283 10 S C -0.592 174.039 174.600 0.051 0.000 1.189 10 S CA -0.452 57.771 58.200 0.039 0.000 1.036 10 S CB 1.357 64.598 63.200 0.067 0.000 1.014 10 S HN 0.594 nan 8.310 nan 0.000 0.522 11 M N 2.611 122.236 119.600 0.043 0.000 2.342 11 M HA 0.238 4.718 4.480 -0.000 0.000 0.276 11 M C -2.478 173.828 176.300 0.011 0.000 1.054 11 M CA -0.258 55.077 55.300 0.057 0.000 0.930 11 M CB 1.576 34.181 32.600 0.009 0.000 1.929 11 M HN 0.821 nan 8.290 nan 0.000 0.492 12 Y N 2.055 122.385 120.300 0.049 0.000 2.388 12 Y HA 0.718 5.268 4.550 -0.000 0.000 0.328 12 Y C 0.021 175.955 175.900 0.055 0.000 0.963 12 Y CA -0.315 57.830 58.100 0.074 0.000 1.240 12 Y CB 1.778 40.296 38.460 0.096 0.000 1.118 12 Y HN 0.667 nan 8.280 nan 0.000 0.484 13 A N 2.238 125.146 122.820 0.146 0.000 2.355 13 A HA 0.783 5.103 4.320 -0.000 0.000 0.324 13 A C -0.409 177.234 177.584 0.099 0.000 1.117 13 A CA -0.699 51.392 52.037 0.091 0.000 0.785 13 A CB 0.802 19.811 19.000 0.016 0.000 1.254 13 A HN 0.629 nan 8.150 nan 0.000 0.453 14 S N 1.307 117.050 115.700 0.073 0.000 2.654 14 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 14 S C -0.121 174.495 174.600 0.027 0.000 1.180 14 S CA -0.714 57.521 58.200 0.058 0.000 1.021 14 S CB 0.502 63.727 63.200 0.042 0.000 1.018 14 S HN 0.543 nan 8.310 nan 0.000 0.532 15 L N 2.234 123.473 121.223 0.027 0.000 2.573 15 L HA 0.291 4.631 4.340 -0.000 0.000 0.290 15 L C 1.764 178.633 176.870 -0.003 0.000 1.247 15 L CA 2.288 57.139 54.840 0.018 0.000 0.876 15 L CB -0.898 41.184 42.059 0.039 0.000 1.123 15 L HN 1.228 nan 8.230 nan 0.000 0.505 16 G N 0.818 109.605 108.800 -0.022 0.000 2.454 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 16 G C 0.548 175.420 174.900 -0.046 0.000 1.138 16 G CA 0.023 45.104 45.100 -0.033 0.000 0.667 16 G HN 0.531 nan 8.290 nan 0.000 0.512 17 E N 1.466 121.642 120.200 -0.039 0.000 2.410 17 E HA 0.355 4.705 4.350 -0.000 0.000 0.255 17 E C 1.010 177.565 176.600 -0.074 0.000 1.194 17 E CA 0.001 56.374 56.400 -0.046 0.000 0.955 17 E CB 0.276 29.959 29.700 -0.029 0.000 0.988 17 E HN 0.789 nan 8.360 nan 0.000 0.461 18 R N -0.215 120.238 120.500 -0.078 0.000 2.265 18 R HA 0.485 4.825 4.340 -0.000 0.000 0.328 18 R C -0.083 176.152 176.300 -0.108 0.000 0.969 18 R CA -0.635 55.400 56.100 -0.109 0.000 0.832 18 R CB 0.925 31.164 30.300 -0.101 0.000 1.139 18 R HN 0.200 nan 8.270 nan 0.000 0.457 19 V N 2.596 122.425 119.914 -0.142 0.000 2.837 19 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 19 V C -0.777 175.208 176.094 -0.181 0.000 1.059 19 V CA -0.008 62.207 62.300 -0.141 0.000 1.004 19 V CB 2.055 33.786 31.823 -0.153 0.000 1.045 19 V HN 0.973 nan 8.190 nan 0.000 0.465 20 T N 6.587 121.043 114.554 -0.163 0.000 3.295 20 T HA 0.419 4.769 4.350 -0.000 0.000 0.331 20 T C -0.689 173.914 174.700 -0.161 0.000 1.142 20 T CA -0.142 61.847 62.100 -0.186 0.000 1.078 20 T CB 0.960 69.746 68.868 -0.136 0.000 1.150 20 T HN 0.920 nan 8.240 nan 0.000 0.465 21 I N 0.350 120.785 120.570 -0.225 0.000 2.460 21 I HA 0.876 5.046 4.170 -0.000 0.000 0.298 21 I C -0.362 175.718 176.117 -0.062 0.000 0.989 21 I CA -0.537 60.686 61.300 -0.128 0.000 1.173 21 I CB 2.151 40.074 38.000 -0.129 0.000 1.338 21 I HN 0.539 nan 8.210 nan 0.000 0.456 22 T N 5.627 120.235 114.554 0.089 0.000 2.812 22 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 22 T C -1.067 173.813 174.700 0.299 0.000 0.990 22 T CA -0.400 61.817 62.100 0.195 0.000 0.960 22 T CB 0.861 69.794 68.868 0.108 0.000 0.948 22 T HN 0.847 nan 8.240 nan 0.000 0.438 23 c N 6.245 125.110 118.600 0.441 0.000 2.322 23 c HA 0.735 5.305 4.570 -0.000 0.000 0.324 23 c C -0.646 173.588 174.090 0.241 0.000 1.284 23 c CA -0.595 55.902 56.329 0.279 0.000 1.606 23 c CB -0.454 42.112 42.510 0.093 0.000 2.251 23 c HN 0.950 nan 8.230 nan 0.000 0.502 24 K N 5.130 125.624 120.400 0.156 0.000 2.604 24 K HA 0.584 4.903 4.320 -0.000 0.000 0.247 24 K C -0.210 176.454 176.600 0.106 0.000 0.956 24 K CA -0.120 56.256 56.287 0.149 0.000 0.896 24 K CB 1.796 34.359 32.500 0.106 0.000 1.131 24 K HN 0.809 nan 8.250 nan 0.000 0.440 25 A N 1.305 124.196 122.820 0.119 0.000 2.296 25 A HA 0.230 4.550 4.320 -0.000 0.000 0.264 25 A C 1.321 178.945 177.584 0.067 0.000 1.097 25 A CA -0.058 52.024 52.037 0.075 0.000 0.811 25 A CB 0.391 19.430 19.000 0.065 0.000 1.072 25 A HN 0.788 nan 8.150 nan 0.000 0.495 26 S N -0.287 115.445 115.700 0.052 0.000 2.357 26 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 26 S C 1.391 176.015 174.600 0.040 0.000 1.031 26 S CA 1.341 59.567 58.200 0.044 0.000 0.982 26 S CB -0.403 62.821 63.200 0.041 0.000 0.853 26 S HN 0.731 nan 8.310 nan 0.000 0.458 27 Q N 1.470 121.294 119.800 0.041 0.000 2.972 27 Q HA 0.420 4.759 4.340 -0.000 0.000 0.228 27 Q C -0.781 175.242 176.000 0.038 0.000 1.152 27 Q CA 0.563 56.386 55.803 0.034 0.000 0.505 27 Q CB 0.156 28.912 28.738 0.029 0.000 5.275 27 Q HN 0.430 nan 8.270 nan 0.000 0.346 28 D N 0.362 120.781 120.400 0.032 0.000 2.364 28 D HA 0.201 4.840 4.640 -0.000 0.000 0.251 28 D C -1.269 175.046 176.300 0.025 0.000 1.282 28 D CA -0.348 53.671 54.000 0.031 0.000 0.927 28 D CB -0.172 40.631 40.800 0.005 0.000 1.267 28 D HN 0.489 nan 8.370 nan 0.000 0.531 29 I N -0.046 120.558 120.570 0.056 0.000 2.441 29 I HA 0.412 4.581 4.170 -0.000 0.000 0.287 29 I C -0.014 176.100 176.117 -0.004 0.000 1.049 29 I CA -0.608 60.706 61.300 0.023 0.000 1.381 29 I CB 0.836 38.839 38.000 0.004 0.000 1.409 29 I HN 0.080 nan 8.210 nan 0.000 0.523 30 N N 4.945 123.542 118.700 -0.172 0.000 2.819 30 N HA 0.059 4.799 4.740 -0.000 0.000 0.284 30 N C 0.085 175.385 175.510 -0.350 0.000 1.196 30 N CA -0.160 52.707 53.050 -0.306 0.000 1.114 30 N CB 0.220 38.406 38.487 -0.503 0.000 1.437 30 N HN 0.804 nan 8.380 nan 0.000 0.518 31 S N 0.040 115.744 115.700 0.007 0.000 3.319 31 S HA -0.251 4.219 4.470 -0.000 0.000 0.319 31 S C 0.076 174.687 174.600 0.018 0.000 1.236 31 S CA 0.691 58.982 58.200 0.152 0.000 0.964 31 S CB -1.654 61.601 63.200 0.093 0.000 1.040 31 S HN 0.638 nan 8.310 nan 0.000 0.620 32 Y N 0.637 120.801 120.300 -0.227 0.000 2.930 32 Y HA 0.449 4.999 4.550 -0.000 0.000 0.386 32 Y C 0.557 176.125 175.900 -0.553 0.000 1.185 32 Y CA -0.545 57.187 58.100 -0.614 0.000 1.922 32 Y CB 0.064 38.063 38.460 -0.767 0.000 2.006 32 Y HN 0.394 nan 8.280 nan 0.000 0.431 33 L N -0.153 120.991 121.223 -0.132 0.000 2.341 33 L HA 0.741 5.081 4.340 -0.000 0.000 0.267 33 L C -0.738 176.110 176.870 -0.037 0.000 1.009 33 L CA -0.400 54.296 54.840 -0.240 0.000 0.819 33 L CB 2.292 43.862 42.059 -0.815 0.000 1.323 33 L HN 0.012 nan 8.230 nan 0.000 0.425 34 S N 1.659 117.251 115.700 -0.180 0.000 2.595 34 S HA 0.708 5.177 4.470 -0.000 0.000 0.281 34 S C -2.222 172.221 174.600 -0.263 0.000 1.117 34 S CA -0.483 57.677 58.200 -0.066 0.000 0.873 34 S CB 1.177 64.396 63.200 0.032 0.000 1.108 34 S HN 0.591 nan 8.310 nan 0.000 0.477 35 W N 3.559 124.927 121.300 0.113 0.000 2.683 35 W HA 0.626 5.286 4.660 -0.000 0.000 0.329 35 W C -0.706 175.922 176.519 0.181 0.000 1.037 35 W CA -0.676 56.721 57.345 0.087 0.000 1.232 35 W CB 1.371 30.885 29.460 0.090 0.000 1.390 35 W HN 0.627 nan 8.180 nan 0.000 0.465 36 F N 0.380 120.550 119.950 0.367 0.000 2.640 36 F HA 0.677 5.203 4.527 -0.000 0.000 0.324 36 F C -0.830 175.108 175.800 0.229 0.000 1.077 36 F CA -1.784 56.347 58.000 0.218 0.000 0.965 36 F CB 1.622 40.687 39.000 0.108 0.000 1.351 36 F HN 0.294 nan 8.300 nan 0.000 0.487 37 Q N 2.059 122.072 119.800 0.355 0.000 2.330 37 Q HA 0.344 4.684 4.340 -0.000 0.000 0.269 37 Q C -1.675 174.411 176.000 0.143 0.000 1.022 37 Q CA -0.800 55.016 55.803 0.021 0.000 0.796 37 Q CB 2.059 30.590 28.738 -0.346 0.000 1.271 37 Q HN 0.778 nan 8.270 nan 0.000 0.450 38 Q N 3.245 123.164 119.800 0.197 0.000 2.303 38 Q HA 0.352 4.691 4.340 -0.000 0.000 0.257 38 Q C -1.314 174.730 176.000 0.074 0.000 0.941 38 Q CA -0.089 55.817 55.803 0.172 0.000 0.931 38 Q CB 1.742 30.653 28.738 0.288 0.000 1.215 38 Q HN 0.559 nan 8.270 nan 0.000 0.437 39 K N 3.975 124.396 120.400 0.035 0.000 2.221 39 K HA 0.450 4.769 4.320 -0.000 0.000 0.258 39 K C -2.326 174.297 176.600 0.038 0.000 0.944 39 K CA -1.981 54.321 56.287 0.024 0.000 0.823 39 K CB 1.542 34.048 32.500 0.010 0.000 1.113 39 K HN 0.349 nan 8.250 nan 0.000 0.431 40 P HA -0.067 nan 4.420 nan 0.000 0.262 40 P C 0.303 177.624 177.300 0.035 0.000 1.182 40 P CA 0.743 63.873 63.100 0.051 0.000 0.761 40 P CB 0.521 32.259 31.700 0.063 0.000 0.795 41 G N 2.093 110.910 108.800 0.029 0.000 2.160 41 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.251 41 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.251 41 G C -0.115 174.789 174.900 0.007 0.000 1.008 41 G CA 0.291 45.401 45.100 0.017 0.000 0.724 41 G HN 0.667 nan 8.290 nan 0.000 0.514 42 K N -0.628 119.774 120.400 0.003 0.000 2.533 42 K HA 0.633 4.953 4.320 -0.000 0.000 0.272 42 K C -0.021 176.566 176.600 -0.022 0.000 0.985 42 K CA -0.317 55.965 56.287 -0.008 0.000 0.876 42 K CB 1.569 34.067 32.500 -0.003 0.000 1.452 42 K HN 0.407 nan 8.250 nan 0.000 0.439 43 S N 0.984 116.661 115.700 -0.038 0.000 2.586 43 S HA 0.395 4.864 4.470 -0.000 0.000 0.274 43 S C -2.178 172.378 174.600 -0.072 0.000 1.281 43 S CA -1.189 56.971 58.200 -0.067 0.000 1.035 43 S CB 0.287 63.441 63.200 -0.076 0.000 0.962 43 S HN 0.373 nan 8.310 nan 0.000 0.512 44 P HA 0.100 nan 4.420 nan 0.000 0.264 44 P C -0.906 176.335 177.300 -0.099 0.000 1.193 44 P CA -0.064 62.973 63.100 -0.105 0.000 0.763 44 P CB 0.346 31.854 31.700 -0.320 0.000 0.810 45 K N 2.585 122.978 120.400 -0.012 0.000 2.293 45 K HA 0.271 4.590 4.320 -0.000 0.000 0.267 45 K C -0.473 176.154 176.600 0.045 0.000 1.010 45 K CA -0.404 55.873 56.287 -0.016 0.000 0.875 45 K CB 0.657 33.143 32.500 -0.023 0.000 1.106 45 K HN 0.308 nan 8.250 nan 0.000 0.450 46 T N 5.387 119.959 114.554 0.031 0.000 2.870 46 T HA 0.092 4.442 4.350 -0.000 0.000 0.300 46 T C 1.110 175.854 174.700 0.075 0.000 0.989 46 T CA -0.557 61.612 62.100 0.115 0.000 1.139 46 T CB 0.571 69.474 68.868 0.057 0.000 0.920 46 T HN 0.410 nan 8.240 nan 0.000 0.537 47 L N 2.989 124.277 121.223 0.108 0.000 2.433 47 L HA 0.514 4.854 4.340 -0.000 0.000 0.200 47 L C 0.662 177.588 176.870 0.093 0.000 1.059 47 L CA 0.958 55.792 54.840 -0.010 0.000 0.835 47 L CB -0.788 41.152 42.059 -0.199 0.000 1.076 47 L HN 0.540 nan 8.230 nan 0.000 0.481 48 I N -0.863 119.837 120.570 0.217 0.000 2.894 48 I HA 0.373 4.543 4.170 -0.000 0.000 0.302 48 I C -0.908 175.381 176.117 0.286 0.000 1.188 48 I CA -0.911 60.521 61.300 0.219 0.000 1.014 48 I CB 2.715 40.866 38.000 0.252 0.000 1.242 48 I HN 0.088 nan 8.210 nan 0.000 0.430 49 Y N 1.615 122.011 120.300 0.160 0.000 2.715 49 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 49 Y C 0.393 176.411 175.900 0.196 0.000 1.197 49 Y CA -1.523 56.666 58.100 0.148 0.000 1.079 49 Y CB 0.684 39.186 38.460 0.070 0.000 1.298 49 Y HN 0.512 nan 8.280 nan 0.000 0.477 50 R N 1.079 121.834 120.500 0.425 0.000 3.405 50 R HA -0.287 4.053 4.340 -0.000 0.000 0.258 50 R C 0.943 177.313 176.300 0.117 0.000 1.030 50 R CA 1.007 57.266 56.100 0.265 0.000 0.691 50 R CB -1.821 28.575 30.300 0.160 0.000 1.093 50 R HN 1.931 nan 8.270 nan 0.000 0.448 51 A N -1.338 121.571 122.820 0.147 0.000 4.696 51 A HA -0.419 3.901 4.320 -0.000 0.000 0.255 51 A C 1.177 178.911 177.584 0.250 0.000 0.668 51 A CA 2.737 54.908 52.037 0.224 0.000 1.085 51 A CB -1.691 17.535 19.000 0.378 0.000 1.078 51 A HN 0.993 nan 8.150 nan 0.000 0.672 52 N N -3.737 115.023 118.700 0.100 0.000 1.952 52 N HA 0.138 4.878 4.740 -0.000 0.000 0.231 52 N C 0.330 175.805 175.510 -0.057 0.000 1.378 52 N CA -0.218 52.867 53.050 0.058 0.000 0.828 52 N CB 0.344 38.864 38.487 0.054 0.000 1.097 52 N HN 0.381 nan 8.380 nan 0.000 0.476 53 R N 2.083 122.441 120.500 -0.236 0.000 2.459 53 R HA 0.206 4.546 4.340 -0.000 0.000 0.301 53 R C -0.159 175.924 176.300 -0.362 0.000 1.286 53 R CA -0.193 55.674 56.100 -0.388 0.000 1.046 53 R CB 0.177 30.074 30.300 -0.672 0.000 1.071 53 R HN 0.282 nan 8.270 nan 0.000 0.512 54 L N 3.021 124.180 121.223 -0.106 0.000 2.628 54 L HA -0.116 4.223 4.340 -0.000 0.000 0.292 54 L C 0.470 177.367 176.870 0.045 0.000 1.250 54 L CA 0.349 55.185 54.840 -0.005 0.000 0.892 54 L CB 0.331 42.410 42.059 0.032 0.000 1.138 54 L HN 0.277 nan 8.230 nan 0.000 0.502 55 V N 2.678 122.656 119.914 0.106 0.000 3.185 55 V HA -0.001 4.119 4.120 -0.000 0.000 0.305 55 V C 0.182 176.331 176.094 0.091 0.000 1.090 55 V CA -0.740 61.658 62.300 0.163 0.000 1.107 55 V CB 1.193 33.095 31.823 0.132 0.000 1.061 55 V HN 0.799 nan 8.190 nan 0.000 0.480 56 D N 1.625 122.076 120.400 0.084 0.000 2.358 56 D HA 0.330 4.969 4.640 -0.000 0.000 0.258 56 D C 0.854 177.174 176.300 0.033 0.000 1.223 56 D CA 0.574 54.606 54.000 0.054 0.000 0.886 56 D CB 0.995 41.823 40.800 0.046 0.000 1.120 56 D HN 0.908 nan 8.370 nan 0.000 0.482 57 G N 1.792 110.611 108.800 0.031 0.000 2.352 57 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.204 57 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.204 57 G C 0.216 175.131 174.900 0.024 0.000 1.004 57 G CA -0.093 45.021 45.100 0.023 0.000 0.648 57 G HN 0.600 nan 8.290 nan 0.000 0.491 58 V N 4.564 124.487 119.914 0.016 0.000 2.540 58 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 58 V C -0.948 175.200 176.094 0.090 0.000 1.024 58 V CA -0.636 61.661 62.300 -0.004 0.000 1.105 58 V CB 0.639 32.423 31.823 -0.066 0.000 0.938 58 V HN 0.381 nan 8.190 nan 0.000 0.482 59 P HA 0.021 nan 4.420 nan 0.000 0.265 59 P C 0.805 178.258 177.300 0.255 0.000 1.187 59 P CA 0.096 63.330 63.100 0.223 0.000 0.766 59 P CB 0.591 32.449 31.700 0.263 0.000 0.820 60 S N 2.325 118.101 115.700 0.127 0.000 2.584 60 S HA -0.148 4.322 4.470 -0.000 0.000 0.240 60 S C 1.281 175.909 174.600 0.047 0.000 0.975 60 S CA 0.279 58.530 58.200 0.085 0.000 0.949 60 S CB -0.769 62.457 63.200 0.042 0.000 0.761 60 S HN 0.650 nan 8.310 nan 0.000 0.536 61 R N -0.786 119.723 120.500 0.015 0.000 2.334 61 R HA 0.353 4.693 4.340 -0.000 0.000 0.216 61 R C -0.591 175.569 176.300 -0.234 0.000 0.905 61 R CA -0.386 55.636 56.100 -0.130 0.000 1.064 61 R CB -0.262 29.908 30.300 -0.216 0.000 1.046 61 R HN 0.356 nan 8.270 nan 0.000 0.508 62 F N 1.597 121.519 119.950 -0.047 0.000 2.385 62 F HA 0.491 5.018 4.527 -0.000 0.000 0.336 62 F C 0.276 176.029 175.800 -0.078 0.000 1.100 62 F CA -0.749 57.210 58.000 -0.069 0.000 1.116 62 F CB 1.305 40.288 39.000 -0.028 0.000 1.166 62 F HN -0.132 nan 8.300 nan 0.000 0.511 63 I N 2.238 122.833 120.570 0.041 0.000 2.571 63 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 63 I C -0.285 175.790 176.117 -0.069 0.000 1.134 63 I CA -0.590 60.704 61.300 -0.010 0.000 1.052 63 I CB 1.984 39.959 38.000 -0.042 0.000 1.237 63 I HN 0.666 nan 8.210 nan 0.000 0.435 64 G N 3.274 112.071 108.800 -0.006 0.000 2.368 64 G HA2 0.696 4.656 3.960 -0.000 0.000 0.320 64 G HA3 0.696 4.656 3.960 -0.000 0.000 0.320 64 G C -0.698 174.280 174.900 0.130 0.000 1.158 64 G CA -0.275 44.851 45.100 0.043 0.000 0.912 64 G HN 0.463 nan 8.290 nan 0.000 0.456 65 T N 1.073 115.721 114.554 0.157 0.000 3.566 65 T HA 0.639 4.989 4.350 -0.000 0.000 0.330 65 T C 0.236 175.018 174.700 0.136 0.000 0.877 65 T CA -0.074 62.106 62.100 0.134 0.000 1.030 65 T CB 1.174 70.070 68.868 0.047 0.000 1.033 65 T HN 1.017 nan 8.240 nan 0.000 0.463 66 G N 1.162 110.051 108.800 0.148 0.000 2.911 66 G HA2 0.868 4.828 3.960 -0.000 0.000 0.299 66 G HA3 0.868 4.828 3.960 -0.000 0.000 0.299 66 G C -1.419 173.253 174.900 -0.380 0.000 1.283 66 G CA -0.816 44.189 45.100 -0.159 0.000 0.805 66 G HN 0.677 nan 8.290 nan 0.000 0.548 67 S N -2.461 112.714 115.700 -0.875 0.000 2.580 67 S HA 0.519 4.988 4.470 -0.000 0.000 0.281 67 S C 0.809 175.087 174.600 -0.536 0.000 1.129 67 S CA 0.527 58.416 58.200 -0.518 0.000 0.862 67 S CB 0.994 64.057 63.200 -0.229 0.000 1.090 67 S HN 2.409 nan 8.310 nan 0.000 0.451 68 G N 1.756 110.424 108.800 -0.218 0.000 3.922 68 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.227 68 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.227 68 G C 0.611 175.504 174.900 -0.011 0.000 1.833 68 G CA 1.887 46.934 45.100 -0.088 0.000 1.954 68 G HN 0.744 nan 8.290 nan 0.000 0.832 69 Q N 0.561 120.301 119.800 -0.099 0.000 2.081 69 Q HA 0.222 4.562 4.340 -0.000 0.000 0.220 69 Q C -1.139 174.901 176.000 0.068 0.000 0.775 69 Q CA 0.633 56.464 55.803 0.047 0.000 0.983 69 Q CB 0.971 29.721 28.738 0.020 0.000 1.188 69 Q HN 0.735 nan 8.270 nan 0.000 0.458 70 D N -0.350 119.955 120.400 -0.158 0.000 2.966 70 D HA 0.263 4.903 4.640 -0.000 0.000 0.222 70 D C -0.967 175.200 176.300 -0.221 0.000 1.292 70 D CA -0.397 53.596 54.000 -0.012 0.000 0.907 70 D CB 0.795 41.588 40.800 -0.011 0.000 1.621 70 D HN -0.071 nan 8.370 nan 0.000 0.557 71 Y N 0.255 120.633 120.300 0.130 0.000 3.159 71 Y HA 0.723 5.273 4.550 -0.000 0.000 0.299 71 Y C 0.183 176.263 175.900 0.299 0.000 1.666 71 Y CA -0.924 57.304 58.100 0.214 0.000 1.049 71 Y CB 1.142 39.766 38.460 0.274 0.000 1.413 71 Y HN 0.595 nan 8.280 nan 0.000 0.576 72 S N 0.312 116.380 115.700 0.614 0.000 2.639 72 S HA 0.396 4.865 4.470 -0.000 0.000 0.319 72 S C -2.094 172.372 174.600 -0.223 0.000 0.991 72 S CA -0.791 57.553 58.200 0.240 0.000 0.858 72 S CB 0.373 63.621 63.200 0.079 0.000 1.068 72 S HN 0.730 nan 8.310 nan 0.000 0.458 73 L N 2.294 122.868 121.223 -1.082 0.000 2.334 73 L HA 0.919 5.259 4.340 -0.000 0.000 0.277 73 L C -0.386 176.121 176.870 -0.605 0.000 1.075 73 L CA 0.917 55.012 54.840 -1.242 0.000 0.804 73 L CB 1.409 42.240 42.059 -2.046 0.000 1.174 73 L HN 0.969 nan 8.230 nan 0.000 0.438 74 T N 6.078 120.406 114.554 -0.377 0.000 2.932 74 T HA 0.514 4.864 4.350 -0.000 0.000 0.318 74 T C -1.360 173.190 174.700 -0.249 0.000 1.265 74 T CA -0.362 61.572 62.100 -0.277 0.000 1.036 74 T CB 1.358 70.110 68.868 -0.192 0.000 1.209 74 T HN 0.700 nan 8.240 nan 0.000 0.484 75 I N 2.556 122.948 120.570 -0.295 0.000 2.533 75 I HA 0.659 4.828 4.170 -0.000 0.000 0.290 75 I C -0.371 175.590 176.117 -0.260 0.000 1.056 75 I CA -0.532 60.550 61.300 -0.362 0.000 1.057 75 I CB 1.635 39.273 38.000 -0.603 0.000 1.240 75 I HN 0.738 nan 8.210 nan 0.000 0.423 76 S N 4.243 119.813 115.700 -0.217 0.000 2.541 76 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 76 S C 0.255 174.760 174.600 -0.158 0.000 1.196 76 S CA 0.088 58.196 58.200 -0.153 0.000 1.062 76 S CB 1.458 64.590 63.200 -0.113 0.000 1.009 76 S HN 1.284 nan 8.310 nan 0.000 0.502 77 S N 1.104 116.731 115.700 -0.122 0.000 3.667 77 S HA -0.186 4.284 4.470 -0.000 0.000 0.405 77 S C -0.161 174.356 174.600 -0.138 0.000 0.913 77 S CA -0.023 58.113 58.200 -0.108 0.000 1.288 77 S CB -1.914 61.231 63.200 -0.093 0.000 0.905 77 S HN 1.539 nan 8.310 nan 0.000 0.550 78 L N 3.032 124.174 121.223 -0.135 0.000 2.628 78 L HA 0.412 4.751 4.340 -0.000 0.000 0.274 78 L C 0.336 177.141 176.870 -0.108 0.000 1.209 78 L CA 1.070 55.824 54.840 -0.144 0.000 0.930 78 L CB 0.267 42.265 42.059 -0.102 0.000 1.183 78 L HN 0.579 nan 8.230 nan 0.000 0.492 79 D N 2.740 123.054 120.400 -0.145 0.000 2.229 79 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 79 D C 0.894 177.112 176.300 -0.136 0.000 1.027 79 D CA -0.056 53.845 54.000 -0.165 0.000 0.923 79 D CB 0.745 41.385 40.800 -0.267 0.000 1.174 79 D HN 0.536 nan 8.370 nan 0.000 0.443 80 Y N 2.226 122.525 120.300 -0.002 0.000 2.139 80 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 80 Y C 1.770 177.684 175.900 0.023 0.000 1.179 80 Y CA 1.378 59.481 58.100 0.005 0.000 1.161 80 Y CB -1.247 37.211 38.460 -0.004 0.000 0.970 80 Y HN 0.283 nan 8.280 nan 0.000 0.511 81 A N 0.322 122.936 122.820 -0.344 0.000 2.248 81 A HA -0.065 4.255 4.320 -0.000 0.000 0.210 81 A C 0.919 178.525 177.584 0.037 0.000 1.174 81 A CA 0.931 52.935 52.037 -0.054 0.000 0.750 81 A CB -0.795 18.073 19.000 -0.219 0.000 0.780 81 A HN 0.555 nan 8.150 nan 0.000 0.478 82 D N 1.109 121.532 120.400 0.038 0.000 2.870 82 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 82 D C 0.239 176.667 176.300 0.214 0.000 1.234 82 D CA 0.218 54.313 54.000 0.159 0.000 0.844 82 D CB -0.264 40.579 40.800 0.072 0.000 1.051 82 D HN 0.694 nan 8.370 nan 0.000 0.469 83 M N -1.403 118.293 119.600 0.159 0.000 2.205 83 M HA 0.697 5.177 4.480 -0.000 0.000 0.344 83 M C 0.217 176.575 176.300 0.096 0.000 1.085 83 M CA -0.535 54.845 55.300 0.133 0.000 1.001 83 M CB 2.546 35.198 32.600 0.086 0.000 1.626 83 M HN -0.029 nan 8.290 nan 0.000 0.442 84 G N 3.135 111.997 108.800 0.103 0.000 2.455 84 G HA2 0.374 4.334 3.960 -0.000 0.000 0.223 84 G HA3 0.374 4.334 3.960 -0.000 0.000 0.223 84 G C -1.846 173.062 174.900 0.013 0.000 1.226 84 G CA -1.019 44.085 45.100 0.007 0.000 0.948 84 G HN 0.771 nan 8.290 nan 0.000 0.478 85 I N 1.184 121.712 120.570 -0.069 0.000 2.448 85 I HA 0.393 4.563 4.170 -0.000 0.000 0.281 85 I C -1.288 174.810 176.117 -0.032 0.000 1.027 85 I CA -0.655 60.643 61.300 -0.002 0.000 1.111 85 I CB 1.572 39.613 38.000 0.068 0.000 1.236 85 I HN 0.334 nan 8.210 nan 0.000 0.452 86 Y N 5.455 125.757 120.300 0.002 0.000 2.308 86 Y HA 0.537 5.087 4.550 -0.000 0.000 0.329 86 Y C -0.450 175.404 175.900 -0.077 0.000 1.111 86 Y CA -0.570 57.583 58.100 0.089 0.000 1.179 86 Y CB 0.641 39.167 38.460 0.110 0.000 1.201 86 Y HN 0.320 nan 8.280 nan 0.000 0.483 87 Y N 0.963 121.169 120.300 -0.157 0.000 2.536 87 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 87 Y C -0.182 175.448 175.900 -0.450 0.000 1.000 87 Y CA -2.055 55.841 58.100 -0.341 0.000 1.051 87 Y CB 1.429 39.497 38.460 -0.654 0.000 1.259 87 Y HN 0.740 nan 8.280 nan 0.000 0.468 88 c N 2.276 120.722 118.600 -0.256 0.000 2.382 88 c HA 0.897 5.467 4.570 -0.000 0.000 0.327 88 c C -0.835 173.014 174.090 -0.403 0.000 1.250 88 c CA -0.920 55.006 56.329 -0.672 0.000 1.707 88 c CB 0.347 42.130 42.510 -1.212 0.000 2.272 88 c HN 0.766 nan 8.230 nan 0.000 0.506 89 L N 3.407 124.384 121.223 -0.411 0.000 2.381 89 L HA 0.777 5.116 4.340 -0.000 0.000 0.268 89 L C -0.567 176.143 176.870 -0.268 0.000 0.997 89 L CA -0.350 54.264 54.840 -0.378 0.000 0.818 89 L CB 2.092 43.870 42.059 -0.468 0.000 1.310 89 L HN 0.993 nan 8.230 nan 0.000 0.416 90 Q N 2.968 122.657 119.800 -0.185 0.000 2.337 90 Q HA 0.522 4.862 4.340 -0.000 0.000 0.266 90 Q C -1.311 174.747 176.000 0.096 0.000 1.023 90 Q CA -0.278 55.491 55.803 -0.056 0.000 0.829 90 Q CB 1.422 30.116 28.738 -0.075 0.000 1.306 90 Q HN 0.623 nan 8.270 nan 0.000 0.449 91 Y N -0.254 119.968 120.300 -0.130 0.000 2.719 91 Y HA 0.448 4.998 4.550 -0.000 0.000 0.251 91 Y C 0.301 176.217 175.900 0.026 0.000 1.159 91 Y CA -1.199 56.827 58.100 -0.123 0.000 1.166 91 Y CB -0.064 38.020 38.460 -0.626 0.000 1.219 91 Y HN 0.721 nan 8.280 nan 0.000 0.551 92 D N 1.726 122.091 120.400 -0.059 0.000 2.097 92 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 92 D C 0.437 176.723 176.300 -0.023 0.000 0.989 92 D CA 2.015 56.021 54.000 0.011 0.000 0.827 92 D CB 0.407 41.242 40.800 0.059 0.000 0.966 92 D HN 0.748 nan 8.370 nan 0.000 0.456 93 E N -2.149 118.031 120.200 -0.033 0.000 2.449 93 E HA 0.337 4.686 4.350 -0.000 0.000 0.278 93 E C -1.027 175.427 176.600 -0.244 0.000 0.992 93 E CA -0.955 55.336 56.400 -0.182 0.000 0.807 93 E CB 0.642 30.298 29.700 -0.075 0.000 1.350 93 E HN -0.153 nan 8.360 nan 0.000 0.462 94 F N 1.474 121.312 119.950 -0.187 0.000 2.384 94 F HA 0.377 4.904 4.527 -0.000 0.000 0.338 94 F C -1.698 174.018 175.800 -0.139 0.000 1.103 94 F CA -2.139 55.680 58.000 -0.301 0.000 1.157 94 F CB 0.423 39.256 39.000 -0.278 0.000 1.167 94 F HN 0.268 nan 8.300 nan 0.000 0.529 95 P HA 0.215 nan 4.420 nan 0.000 0.288 95 P C -1.223 176.136 177.300 0.099 0.000 1.267 95 P CA -0.409 62.731 63.100 0.067 0.000 0.815 95 P CB 0.626 32.358 31.700 0.053 0.000 0.989 96 Y N 0.914 121.358 120.300 0.241 0.000 2.702 96 Y HA 0.152 4.701 4.550 -0.000 0.000 0.336 96 Y C 1.470 177.441 175.900 0.119 0.000 1.235 96 Y CA 0.274 58.448 58.100 0.122 0.000 1.492 96 Y CB 0.295 38.816 38.460 0.100 0.000 1.308 96 Y HN 0.358 nan 8.280 nan 0.000 0.589 97 T N 0.573 115.252 114.554 0.208 0.000 2.886 97 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 97 T C -0.906 173.861 174.700 0.112 0.000 1.012 97 T CA -0.982 61.245 62.100 0.213 0.000 0.982 97 T CB 0.926 69.887 68.868 0.156 0.000 1.018 97 T HN 0.237 nan 8.240 nan 0.000 0.451 98 F N 1.214 121.233 119.950 0.115 0.000 2.378 98 F HA 0.703 5.230 4.527 -0.000 0.000 0.325 98 F C 1.466 177.318 175.800 0.088 0.000 1.097 98 F CA -0.243 57.824 58.000 0.112 0.000 1.079 98 F CB 0.805 39.900 39.000 0.158 0.000 1.240 98 F HN 0.966 nan 8.300 nan 0.000 0.519 99 G N 0.002 108.949 108.800 0.246 0.000 2.485 99 G HA2 0.398 4.358 3.960 -0.000 0.000 0.260 99 G HA3 0.398 4.358 3.960 -0.000 0.000 0.260 99 G C 0.836 175.879 174.900 0.239 0.000 1.459 99 G CA -0.133 45.059 45.100 0.153 0.000 1.060 99 G HN 0.884 nan 8.290 nan 0.000 0.546 100 G N -1.845 107.045 108.800 0.151 0.000 3.228 100 G HA2 0.511 4.471 3.960 -0.000 0.000 0.245 100 G HA3 0.511 4.471 3.960 -0.000 0.000 0.245 100 G C 0.817 175.704 174.900 -0.021 0.000 1.051 100 G CA 0.849 46.033 45.100 0.140 0.000 0.809 100 G HN 1.882 nan 8.290 nan 0.000 0.531 101 G N 0.135 108.840 108.800 -0.158 0.000 3.068 101 G HA2 0.150 4.109 3.960 -0.000 0.000 0.685 101 G HA3 0.150 4.109 3.960 -0.000 0.000 0.685 101 G C 0.070 174.738 174.900 -0.386 0.000 1.142 101 G CA 0.203 44.908 45.100 -0.659 0.000 0.977 101 G HN 1.127 nan 8.290 nan 0.000 0.567 102 T N 0.322 114.766 114.554 -0.182 0.000 2.934 102 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 102 T C 0.189 174.857 174.700 -0.054 0.000 1.005 102 T CA 0.031 62.087 62.100 -0.074 0.000 1.041 102 T CB 1.594 70.461 68.868 -0.001 0.000 1.042 102 T HN 0.912 nan 8.240 nan 0.000 0.505 103 K N 3.241 123.630 120.400 -0.019 0.000 2.292 103 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 103 K C -1.533 175.082 176.600 0.024 0.000 0.940 103 K CA -0.949 55.350 56.287 0.021 0.000 0.811 103 K CB 1.484 33.980 32.500 -0.007 0.000 1.120 103 K HN 0.687 nan 8.250 nan 0.000 0.428 104 L N 3.599 124.866 121.223 0.073 0.000 2.333 104 L HA 0.460 4.799 4.340 -0.000 0.000 0.280 104 L C -1.027 175.800 176.870 -0.071 0.000 1.004 104 L CA -0.412 54.431 54.840 0.005 0.000 0.820 104 L CB 1.666 43.773 42.059 0.079 0.000 1.247 104 L HN 0.808 nan 8.230 nan 0.000 0.416 105 E N 4.107 124.129 120.200 -0.296 0.000 2.263 105 E HA 0.501 4.851 4.350 -0.000 0.000 0.264 105 E C -1.173 175.279 176.600 -0.246 0.000 0.923 105 E CA -0.826 55.333 56.400 -0.403 0.000 0.802 105 E CB 3.029 32.143 29.700 -0.977 0.000 1.228 105 E HN 0.493 nan 8.360 nan 0.000 0.417 106 I N 2.855 123.420 120.570 -0.010 0.000 2.339 106 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 106 I C -0.160 176.166 176.117 0.348 0.000 0.994 106 I CA -0.669 60.718 61.300 0.144 0.000 1.191 106 I CB 0.944 39.005 38.000 0.100 0.000 1.343 106 I HN 0.278 nan 8.210 nan 0.000 0.458 107 K N 7.092 127.735 120.400 0.405 0.000 2.383 107 K HA 0.321 4.640 4.320 -0.000 0.000 0.286 107 K C -0.273 176.338 176.600 0.018 0.000 1.051 107 K CA -0.481 56.045 56.287 0.398 0.000 0.974 107 K CB 1.380 34.058 32.500 0.296 0.000 0.968 107 K HN 0.576 nan 8.250 nan 0.000 0.475 108 R N 1.551 121.786 120.500 -0.442 0.000 2.867 108 R HA 0.541 4.881 4.340 -0.000 0.000 0.227 108 R C -1.002 174.831 176.300 -0.779 0.000 1.372 108 R CA -0.707 55.035 56.100 -0.598 0.000 1.083 108 R CB 1.378 31.351 30.300 -0.544 0.000 1.596 108 R HN 0.764 nan 8.270 nan 0.000 0.522 109 A N 1.363 123.898 122.820 -0.476 0.000 2.290 109 A HA 0.266 4.586 4.320 -0.000 0.000 0.310 109 A C -1.119 176.342 177.584 -0.206 0.000 1.202 109 A CA -0.561 51.306 52.037 -0.283 0.000 0.837 109 A CB 0.583 19.502 19.000 -0.135 0.000 1.139 109 A HN 0.761 nan 8.150 nan 0.000 0.509 110 D N 1.176 121.545 120.400 -0.051 0.000 2.752 110 D HA 0.302 4.941 4.640 -0.000 0.000 0.225 110 D C 0.216 176.622 176.300 0.177 0.000 1.104 110 D CA 2.190 56.294 54.000 0.175 0.000 0.832 110 D CB 0.305 41.191 40.800 0.143 0.000 1.161 110 D HN 0.801 nan 8.370 nan 0.000 0.505 111 A N 1.818 124.825 122.820 0.311 0.000 2.429 111 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 111 A C -0.231 177.563 177.584 0.349 0.000 1.043 111 A CA -0.533 51.654 52.037 0.250 0.000 0.722 111 A CB 1.310 20.410 19.000 0.167 0.000 1.243 111 A HN 0.595 nan 8.150 nan 0.000 0.415 112 A N 3.713 126.708 122.820 0.292 0.000 2.346 112 A HA 0.757 5.076 4.320 -0.000 0.000 0.252 112 A C -2.265 175.457 177.584 0.230 0.000 1.089 112 A CA -1.112 51.108 52.037 0.305 0.000 0.797 112 A CB -0.254 18.875 19.000 0.215 0.000 1.047 112 A HN 0.599 nan 8.150 nan 0.000 0.494 113 P HA 0.293 nan 4.420 nan 0.000 0.284 113 P C -0.854 176.527 177.300 0.136 0.000 1.258 113 P CA -0.151 63.072 63.100 0.205 0.000 0.824 113 P CB 1.096 32.861 31.700 0.107 0.000 1.038 114 T N 0.977 115.620 114.554 0.148 0.000 2.910 114 T HA 0.241 4.591 4.350 -0.000 0.000 0.323 114 T C 0.245 175.020 174.700 0.125 0.000 1.091 114 T CA -0.494 61.672 62.100 0.109 0.000 0.960 114 T CB 0.207 69.132 68.868 0.096 0.000 1.024 114 T HN 0.270 nan 8.240 nan 0.000 0.509 115 V N 3.822 123.790 119.914 0.091 0.000 2.607 115 V HA 0.741 4.860 4.120 -0.000 0.000 0.289 115 V C -0.296 175.841 176.094 0.072 0.000 1.053 115 V CA -0.192 62.160 62.300 0.087 0.000 0.996 115 V CB 1.124 32.956 31.823 0.015 0.000 0.995 115 V HN 1.006 nan 8.190 nan 0.000 0.476 116 S N 7.011 122.775 115.700 0.108 0.000 2.572 116 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 116 S C -0.883 173.669 174.600 -0.081 0.000 1.150 116 S CA -0.590 57.605 58.200 -0.008 0.000 0.944 116 S CB 1.382 64.608 63.200 0.043 0.000 1.071 116 S HN 1.018 nan 8.310 nan 0.000 0.479 117 I N 2.625 123.061 120.570 -0.224 0.000 2.474 117 I HA 0.736 4.906 4.170 -0.000 0.000 0.294 117 I C -1.909 174.064 176.117 -0.241 0.000 1.005 117 I CA -1.214 60.054 61.300 -0.054 0.000 1.113 117 I CB 0.941 39.036 38.000 0.159 0.000 1.289 117 I HN 0.684 nan 8.210 nan 0.000 0.436 118 F N 7.107 127.135 119.950 0.130 0.000 2.482 118 F HA 0.638 5.164 4.527 -0.000 0.000 0.331 118 F C -2.335 173.439 175.800 -0.044 0.000 1.115 118 F CA -2.539 55.476 58.000 0.024 0.000 0.955 118 F CB 1.121 40.117 39.000 -0.007 0.000 1.136 118 F HN 0.273 nan 8.300 nan 0.000 0.452 119 P HA 0.309 nan 4.420 nan 0.000 0.278 119 P C -2.660 174.547 177.300 -0.155 0.000 1.266 119 P CA -1.621 61.267 63.100 -0.354 0.000 0.807 119 P CB 0.162 31.379 31.700 -0.806 0.000 1.094 120 P HA 0.027 nan 4.420 nan 0.000 0.263 120 P C -0.200 177.074 177.300 -0.043 0.000 1.195 120 P CA 0.221 63.243 63.100 -0.131 0.000 0.762 120 P CB -0.117 31.484 31.700 -0.165 0.000 0.799 121 S N 1.883 117.563 115.700 -0.035 0.000 2.533 121 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 121 S C 1.525 176.123 174.600 -0.004 0.000 1.304 121 S CA 0.144 58.335 58.200 -0.015 0.000 1.063 121 S CB 0.192 63.382 63.200 -0.017 0.000 0.881 121 S HN 0.477 nan 8.310 nan 0.000 0.493 122 S N 2.382 118.084 115.700 0.004 0.000 2.414 122 S HA -0.376 4.094 4.470 -0.000 0.000 0.241 122 S C 1.579 176.182 174.600 0.005 0.000 1.079 122 S CA 1.700 59.905 58.200 0.009 0.000 1.087 122 S CB -1.121 62.082 63.200 0.004 0.000 0.927 122 S HN 0.921 nan 8.310 nan 0.000 0.456 123 E N 1.237 121.436 120.200 -0.001 0.000 2.065 123 E HA -0.335 4.015 4.350 -0.000 0.000 0.201 123 E C 2.436 179.033 176.600 -0.005 0.000 1.016 123 E CA 1.754 58.152 56.400 -0.005 0.000 0.818 123 E CB -0.325 29.370 29.700 -0.009 0.000 0.749 123 E HN 0.817 nan 8.360 nan 0.000 0.453 124 Q N 0.278 120.072 119.800 -0.010 0.000 2.016 124 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 124 Q C 2.549 178.549 176.000 -0.000 0.000 0.978 124 Q CA 1.323 57.118 55.803 -0.013 0.000 0.833 124 Q CB -0.162 28.559 28.738 -0.028 0.000 0.895 124 Q HN 0.387 nan 8.270 nan 0.000 0.427 125 L N 0.316 121.547 121.223 0.012 0.000 2.010 125 L HA -0.309 4.031 4.340 -0.000 0.000 0.219 125 L C 2.567 179.450 176.870 0.022 0.000 1.077 125 L CA 2.086 56.947 54.840 0.035 0.000 0.773 125 L CB -0.911 41.181 42.059 0.056 0.000 0.892 125 L HN 0.373 nan 8.230 nan 0.000 0.436 126 T N -1.504 113.057 114.554 0.012 0.000 2.720 126 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 126 T C 2.128 176.831 174.700 0.004 0.000 1.037 126 T CA 1.638 63.742 62.100 0.007 0.000 1.144 126 T CB -0.197 68.673 68.868 0.003 0.000 0.864 126 T HN 0.280 nan 8.240 nan 0.000 0.444 127 S N -0.370 115.331 115.700 0.001 0.000 2.372 127 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 127 S C 1.770 176.370 174.600 -0.000 0.000 1.044 127 S CA 1.889 60.088 58.200 -0.002 0.000 1.050 127 S CB -0.376 62.820 63.200 -0.006 0.000 0.901 127 S HN 0.784 nan 8.310 nan 0.000 0.447 128 G N -1.980 106.822 108.800 0.003 0.000 4.226 128 G HA2 0.360 4.320 3.960 -0.000 0.000 0.220 128 G HA3 0.360 4.320 3.960 -0.000 0.000 0.220 128 G C 0.117 175.023 174.900 0.010 0.000 0.817 128 G CA 0.144 45.247 45.100 0.005 0.000 0.879 128 G HN 0.970 nan 8.290 nan 0.000 0.669 129 G N -0.888 107.918 108.800 0.011 0.000 2.554 129 G HA2 0.814 4.774 3.960 -0.000 0.000 0.306 129 G HA3 0.814 4.774 3.960 -0.000 0.000 0.306 129 G C -1.661 173.243 174.900 0.007 0.000 1.320 129 G CA 0.272 45.381 45.100 0.015 0.000 0.800 129 G HN 1.577 nan 8.290 nan 0.000 0.481 130 A N -0.485 122.323 122.820 -0.019 0.000 2.459 130 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 130 A C -0.543 176.922 177.584 -0.199 0.000 1.039 130 A CA -0.307 51.671 52.037 -0.097 0.000 0.698 130 A CB 1.560 20.518 19.000 -0.071 0.000 1.261 130 A HN 1.322 nan 8.150 nan 0.000 0.405 131 S N 0.585 116.161 115.700 -0.206 0.000 2.482 131 S HA 0.686 5.156 4.470 -0.000 0.000 0.303 131 S C -0.444 173.995 174.600 -0.268 0.000 1.091 131 S CA -0.607 57.458 58.200 -0.225 0.000 1.057 131 S CB 1.683 64.794 63.200 -0.149 0.000 1.031 131 S HN 0.729 nan 8.310 nan 0.000 0.485 132 V N 2.964 122.682 119.914 -0.327 0.000 2.459 132 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 132 V C -0.407 175.629 176.094 -0.098 0.000 1.029 132 V CA -0.650 61.502 62.300 -0.246 0.000 0.874 132 V CB 1.699 33.296 31.823 -0.376 0.000 0.985 132 V HN 0.691 nan 8.190 nan 0.000 0.438 133 V N 3.732 123.667 119.914 0.036 0.000 2.555 133 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 133 V C -0.301 175.863 176.094 0.117 0.000 1.038 133 V CA -0.439 61.853 62.300 -0.012 0.000 0.887 133 V CB 1.829 33.468 31.823 -0.305 0.000 0.991 133 V HN 1.048 nan 8.190 nan 0.000 0.434 134 c N 5.930 124.546 118.600 0.027 0.000 2.507 134 c HA 0.807 5.376 4.570 -0.000 0.000 0.319 134 c C -1.184 172.806 174.090 -0.167 0.000 1.208 134 c CA -0.616 55.704 56.329 -0.016 0.000 1.619 134 c CB 0.729 43.156 42.510 -0.139 0.000 2.230 134 c HN 0.693 nan 8.230 nan 0.000 0.492 135 F N 6.073 126.137 119.950 0.190 0.000 2.460 135 F HA 0.539 5.066 4.527 -0.000 0.000 0.341 135 F C -0.203 175.668 175.800 0.118 0.000 1.130 135 F CA -0.946 57.151 58.000 0.161 0.000 0.962 135 F CB 1.404 40.532 39.000 0.213 0.000 1.171 135 F HN 0.236 nan 8.300 nan 0.000 0.436 136 L N 4.259 125.666 121.223 0.307 0.000 2.255 136 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 136 L C -0.107 177.021 176.870 0.430 0.000 1.046 136 L CA -0.100 54.879 54.840 0.232 0.000 0.816 136 L CB 0.428 42.523 42.059 0.059 0.000 1.197 136 L HN 0.666 nan 8.230 nan 0.000 0.427 137 N N 2.694 121.617 118.700 0.371 0.000 2.592 137 N HA 0.318 5.058 4.740 -0.000 0.000 0.292 137 N C -0.178 175.511 175.510 0.298 0.000 1.260 137 N CA -0.992 52.238 53.050 0.300 0.000 0.910 137 N CB 0.781 39.358 38.487 0.150 0.000 1.257 137 N HN 0.442 nan 8.380 nan 0.000 0.569 138 N N 1.263 119.994 118.700 0.051 0.000 2.913 138 N HA -0.207 4.532 4.740 -0.000 0.000 0.305 138 N C -1.448 174.097 175.510 0.059 0.000 1.084 138 N CA 1.179 54.206 53.050 -0.039 0.000 0.811 138 N CB -1.106 37.381 38.487 -0.001 0.000 0.984 138 N HN 0.335 nan 8.380 nan 0.000 0.605 139 F N -0.260 119.731 119.950 0.068 0.000 2.599 139 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 139 F C -0.927 174.992 175.800 0.198 0.000 1.076 139 F CA -1.527 56.501 58.000 0.047 0.000 0.937 139 F CB 1.346 40.228 39.000 -0.197 0.000 1.282 139 F HN 0.059 nan 8.300 nan 0.000 0.460 140 Y N 2.229 122.755 120.300 0.377 0.000 2.441 140 Y HA 0.624 5.173 4.550 -0.000 0.000 0.334 140 Y C -3.100 173.122 175.900 0.536 0.000 1.061 140 Y CA -2.991 55.362 58.100 0.422 0.000 1.032 140 Y CB 2.546 41.128 38.460 0.204 0.000 1.266 140 Y HN 0.441 nan 8.280 nan 0.000 0.441 141 P HA 0.045 nan 4.420 nan 0.000 0.270 141 P C 0.399 177.822 177.300 0.206 0.000 1.221 141 P CA 0.241 63.321 63.100 -0.033 0.000 0.788 141 P CB 0.823 32.554 31.700 0.051 0.000 0.904 142 K N 1.094 121.421 120.400 -0.121 0.000 2.097 142 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 142 K C 0.617 177.220 176.600 0.005 0.000 1.049 142 K CA 1.034 57.101 56.287 -0.366 0.000 0.933 142 K CB -0.284 31.570 32.500 -1.076 0.000 0.717 142 K HN 0.524 nan 8.250 nan 0.000 0.442 143 D N 1.566 121.957 120.400 -0.016 0.000 2.389 143 D HA -0.070 4.570 4.640 -0.000 0.000 0.263 143 D C -0.377 175.993 176.300 0.117 0.000 1.255 143 D CA 0.344 54.346 54.000 0.003 0.000 0.914 143 D CB 0.293 41.075 40.800 -0.030 0.000 1.116 143 D HN 0.055 nan 8.370 nan 0.000 0.502 144 I N 3.303 123.883 120.570 0.016 0.000 3.436 144 I HA 0.489 4.659 4.170 -0.000 0.000 0.300 144 I C -0.619 175.471 176.117 -0.045 0.000 1.131 144 I CA -0.921 60.292 61.300 -0.144 0.000 1.001 144 I CB 2.111 39.732 38.000 -0.633 0.000 1.305 144 I HN 0.491 nan 8.210 nan 0.000 0.494 145 N N 0.672 119.324 118.700 -0.080 0.000 2.647 145 N HA 0.544 5.284 4.740 -0.000 0.000 0.259 145 N C -1.685 173.786 175.510 -0.065 0.000 1.098 145 N CA -0.406 52.632 53.050 -0.021 0.000 0.984 145 N CB 1.610 40.088 38.487 -0.015 0.000 1.683 145 N HN 0.374 nan 8.380 nan 0.000 0.501 146 V N -0.331 119.552 119.914 -0.052 0.000 3.007 146 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 146 V C -1.290 174.727 176.094 -0.128 0.000 1.120 146 V CA -0.853 61.361 62.300 -0.143 0.000 0.980 146 V CB 1.877 33.566 31.823 -0.224 0.000 1.033 146 V HN 0.809 nan 8.190 nan 0.000 0.429 147 K N 1.757 122.036 120.400 -0.201 0.000 2.535 147 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 147 K C -1.933 174.562 176.600 -0.176 0.000 0.942 147 K CA -0.648 55.574 56.287 -0.108 0.000 0.798 147 K CB 1.721 34.193 32.500 -0.046 0.000 1.267 147 K HN 0.714 nan 8.250 nan 0.000 0.434 148 W N 2.564 123.847 121.300 -0.029 0.000 2.316 148 W HA 0.371 5.031 4.660 -0.000 0.000 0.321 148 W C 0.107 176.586 176.519 -0.067 0.000 1.203 148 W CA -0.283 57.038 57.345 -0.040 0.000 1.214 148 W CB 1.358 30.804 29.460 -0.024 0.000 1.169 148 W HN 0.312 nan 8.180 nan 0.000 0.561 149 K N 3.851 124.355 120.400 0.173 0.000 2.397 149 K HA 0.576 4.896 4.320 -0.000 0.000 0.253 149 K C -1.093 175.467 176.600 -0.067 0.000 0.932 149 K CA -0.792 55.507 56.287 0.021 0.000 0.795 149 K CB 1.736 34.218 32.500 -0.030 0.000 1.159 149 K HN 0.368 nan 8.250 nan 0.000 0.424 150 I N 2.792 123.244 120.570 -0.197 0.000 2.468 150 I HA 0.126 4.295 4.170 -0.000 0.000 0.284 150 I C -0.697 175.197 176.117 -0.372 0.000 1.038 150 I CA -0.553 60.480 61.300 -0.446 0.000 1.083 150 I CB 1.773 39.411 38.000 -0.604 0.000 1.223 150 I HN 0.676 nan 8.210 nan 0.000 0.443 151 D N 5.436 125.656 120.400 -0.301 0.000 2.699 151 D HA -0.188 4.452 4.640 -0.000 0.000 0.239 151 D C 1.202 177.435 176.300 -0.111 0.000 1.136 151 D CA 1.575 55.483 54.000 -0.154 0.000 0.668 151 D CB -0.651 40.097 40.800 -0.085 0.000 1.060 151 D HN 1.169 nan 8.370 nan 0.000 0.429 152 G N -0.765 107.972 108.800 -0.105 0.000 2.507 152 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.240 152 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.240 152 G C 0.716 175.571 174.900 -0.076 0.000 1.119 152 G CA 1.184 46.241 45.100 -0.071 0.000 0.664 152 G HN 0.849 nan 8.290 nan 0.000 0.516 153 S N 0.723 116.363 115.700 -0.100 0.000 2.680 153 S HA 0.427 4.896 4.470 -0.000 0.000 0.249 153 S C 0.280 174.830 174.600 -0.083 0.000 1.358 153 S CA 1.564 59.708 58.200 -0.093 0.000 0.963 153 S CB 0.724 63.846 63.200 -0.131 0.000 0.984 153 S HN 1.863 nan 8.310 nan 0.000 0.584 154 E N -0.249 119.912 120.200 -0.064 0.000 2.422 154 E HA 0.618 4.968 4.350 -0.000 0.000 0.289 154 E C -0.946 175.649 176.600 -0.008 0.000 0.985 154 E CA -0.746 55.638 56.400 -0.026 0.000 0.812 154 E CB 0.824 30.516 29.700 -0.014 0.000 1.226 154 E HN 0.677 nan 8.360 nan 0.000 0.419 155 R N 1.611 122.128 120.500 0.029 0.000 2.709 155 R HA 0.289 4.628 4.340 -0.000 0.000 0.270 155 R C -1.522 174.831 176.300 0.088 0.000 1.038 155 R CA -0.393 55.728 56.100 0.037 0.000 0.872 155 R CB 1.458 31.759 30.300 0.001 0.000 1.259 155 R HN 0.753 nan 8.270 nan 0.000 0.473 156 Q N 1.919 121.763 119.800 0.074 0.000 2.928 156 Q HA 0.245 4.585 4.340 -0.000 0.000 0.353 156 Q C -1.418 174.617 176.000 0.057 0.000 0.870 156 Q CA -0.441 55.422 55.803 0.100 0.000 0.963 156 Q CB 0.738 29.537 28.738 0.102 0.000 1.419 156 Q HN 0.509 nan 8.270 nan 0.000 0.396 157 N N 0.324 119.040 118.700 0.027 0.000 2.479 157 N HA 0.422 5.162 4.740 -0.000 0.000 0.261 157 N C 0.149 175.650 175.510 -0.016 0.000 0.979 157 N CA 0.210 53.265 53.050 0.009 0.000 0.930 157 N CB 0.970 39.460 38.487 0.005 0.000 1.172 157 N HN 0.620 nan 8.380 nan 0.000 0.499 158 G N 1.762 110.557 108.800 -0.009 0.000 2.182 158 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.248 158 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.248 158 G C -0.363 174.505 174.900 -0.053 0.000 1.042 158 G CA -0.021 45.062 45.100 -0.029 0.000 0.775 158 G HN 0.482 nan 8.290 nan 0.000 0.501 159 V N 0.767 120.670 119.914 -0.019 0.000 2.439 159 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 159 V C 0.737 176.839 176.094 0.013 0.000 1.039 159 V CA -0.692 61.606 62.300 -0.004 0.000 0.913 159 V CB 1.924 33.819 31.823 0.121 0.000 0.983 159 V HN 0.465 nan 8.190 nan 0.000 0.460 160 L N 6.280 127.497 121.223 -0.010 0.000 2.277 160 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 160 L C -0.071 176.758 176.870 -0.068 0.000 1.028 160 L CA -0.014 54.807 54.840 -0.032 0.000 0.835 160 L CB 0.304 42.337 42.059 -0.043 0.000 1.215 160 L HN 0.719 nan 8.230 nan 0.000 0.425 161 N N 2.807 121.427 118.700 -0.133 0.000 2.443 161 N HA 0.590 5.330 4.740 -0.000 0.000 0.293 161 N C -1.259 173.886 175.510 -0.608 0.000 1.159 161 N CA -0.651 52.186 53.050 -0.355 0.000 0.904 161 N CB 1.936 40.204 38.487 -0.365 0.000 1.214 161 N HN 0.441 nan 8.380 nan 0.000 0.513 162 S N 0.455 115.594 115.700 -0.935 0.000 2.556 162 S HA 0.417 4.887 4.470 -0.000 0.000 0.280 162 S C -2.084 172.048 174.600 -0.779 0.000 1.141 162 S CA -0.719 57.013 58.200 -0.780 0.000 0.883 162 S CB 0.709 63.759 63.200 -0.250 0.000 1.103 162 S HN 0.546 nan 8.310 nan 0.000 0.453 163 W N 2.121 123.486 121.300 0.108 0.000 2.799 163 W HA 0.535 5.194 4.660 -0.000 0.000 0.349 163 W C 0.220 176.799 176.519 0.100 0.000 1.100 163 W CA -0.803 56.617 57.345 0.125 0.000 1.174 163 W CB 1.366 30.892 29.460 0.110 0.000 1.427 163 W HN 0.793 nan 8.180 nan 0.000 0.547 164 T N -1.797 112.950 114.554 0.321 0.000 2.952 164 T HA 0.311 4.661 4.350 -0.000 0.000 0.286 164 T C -0.083 174.770 174.700 0.254 0.000 1.024 164 T CA -0.602 61.629 62.100 0.220 0.000 1.029 164 T CB 2.145 71.091 68.868 0.130 0.000 1.094 164 T HN 0.193 nan 8.240 nan 0.000 0.515 165 D N 0.460 120.979 120.400 0.198 0.000 2.393 165 D HA 0.108 4.748 4.640 -0.000 0.000 0.246 165 D C 0.291 176.722 176.300 0.218 0.000 1.275 165 D CA -0.207 53.925 54.000 0.220 0.000 0.979 165 D CB 0.454 41.338 40.800 0.141 0.000 1.101 165 D HN 0.694 nan 8.370 nan 0.000 0.505 166 Q N 0.893 120.806 119.800 0.189 0.000 2.255 166 Q HA -0.012 4.328 4.340 -0.000 0.000 0.280 166 Q C -0.562 175.399 176.000 -0.065 0.000 1.068 166 Q CA -0.020 55.733 55.803 -0.083 0.000 0.911 166 Q CB 0.431 29.113 28.738 -0.094 0.000 1.157 166 Q HN 0.255 nan 8.270 nan 0.000 0.380 167 D N 2.087 122.411 120.400 -0.127 0.000 2.400 167 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 167 D C 0.218 176.489 176.300 -0.048 0.000 1.157 167 D CA 0.409 54.364 54.000 -0.075 0.000 0.889 167 D CB 0.976 41.714 40.800 -0.104 0.000 1.199 167 D HN 0.532 nan 8.370 nan 0.000 0.436 168 S N 1.873 117.564 115.700 -0.015 0.000 2.343 168 S HA -0.135 4.334 4.470 -0.000 0.000 0.212 168 S C 1.508 176.083 174.600 -0.041 0.000 1.033 168 S CA 1.158 59.375 58.200 0.028 0.000 1.004 168 S CB -0.304 62.928 63.200 0.054 0.000 0.977 168 S HN 0.517 nan 8.310 nan 0.000 0.427 169 K N 1.796 122.132 120.400 -0.106 0.000 1.965 169 K HA -0.071 4.249 4.320 -0.000 0.000 0.220 169 K C 1.772 178.252 176.600 -0.199 0.000 1.046 169 K CA 1.626 57.779 56.287 -0.222 0.000 0.974 169 K CB -1.029 31.372 32.500 -0.165 0.000 0.738 169 K HN 0.192 nan 8.250 nan 0.000 0.444 170 D N 0.673 120.990 120.400 -0.139 0.000 2.357 170 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 170 D C -0.374 175.854 176.300 -0.121 0.000 0.973 170 D CA 1.137 55.065 54.000 -0.120 0.000 0.912 170 D CB -0.243 40.498 40.800 -0.098 0.000 0.900 170 D HN 0.323 nan 8.370 nan 0.000 0.501 171 S N -2.023 113.605 115.700 -0.120 0.000 3.425 171 S HA -0.275 4.195 4.470 -0.000 0.000 0.377 171 S C 0.380 174.870 174.600 -0.183 0.000 0.989 171 S CA 0.869 58.998 58.200 -0.118 0.000 1.183 171 S CB -2.574 60.597 63.200 -0.048 0.000 0.908 171 S HN 0.362 nan 8.310 nan 0.000 0.472 172 T N -0.437 113.958 114.554 -0.265 0.000 2.807 172 T HA 0.724 5.074 4.350 -0.000 0.000 0.277 172 T C -1.240 173.078 174.700 -0.637 0.000 1.006 172 T CA -0.656 61.243 62.100 -0.336 0.000 1.006 172 T CB 0.762 69.528 68.868 -0.171 0.000 1.274 172 T HN 0.315 nan 8.240 nan 0.000 0.569 173 Y N 0.368 120.419 120.300 -0.415 0.000 2.446 173 Y HA 0.658 5.208 4.550 -0.000 0.000 0.345 173 Y C 0.279 175.427 175.900 -1.253 0.000 0.984 173 Y CA -0.746 56.938 58.100 -0.695 0.000 1.058 173 Y CB 2.354 40.399 38.460 -0.693 0.000 1.220 173 Y HN 0.496 nan 8.280 nan 0.000 0.455 174 S N 3.700 119.149 115.700 -0.418 0.000 2.548 174 S HA 0.704 5.173 4.470 -0.000 0.000 0.286 174 S C -1.122 173.644 174.600 0.276 0.000 1.098 174 S CA -0.904 57.242 58.200 -0.091 0.000 0.930 174 S CB 1.954 65.150 63.200 -0.007 0.000 1.070 174 S HN 0.691 nan 8.310 nan 0.000 0.480 175 M N 2.022 121.930 119.600 0.514 0.000 2.572 175 M HA 0.643 5.123 4.480 -0.000 0.000 0.299 175 M C -1.424 175.016 176.300 0.232 0.000 1.205 175 M CA -0.405 55.095 55.300 0.333 0.000 0.876 175 M CB 2.132 34.973 32.600 0.401 0.000 1.728 175 M HN 0.630 nan 8.290 nan 0.000 0.458 176 S N 2.031 117.770 115.700 0.065 0.000 2.659 176 S HA 0.564 5.033 4.470 -0.000 0.000 0.312 176 S C -1.429 173.135 174.600 -0.060 0.000 1.114 176 S CA -0.451 57.817 58.200 0.113 0.000 1.063 176 S CB 1.435 64.770 63.200 0.224 0.000 0.996 176 S HN 0.712 nan 8.310 nan 0.000 0.478 177 S N 3.667 119.357 115.700 -0.016 0.000 2.478 177 S HA 0.718 5.187 4.470 -0.000 0.000 0.312 177 S C -0.797 173.932 174.600 0.216 0.000 1.094 177 S CA -0.308 57.932 58.200 0.066 0.000 1.081 177 S CB 1.109 64.365 63.200 0.093 0.000 1.007 177 S HN 0.729 nan 8.310 nan 0.000 0.475 178 T N 5.629 120.264 114.554 0.135 0.000 2.824 178 T HA 0.457 4.807 4.350 -0.000 0.000 0.282 178 T C -0.480 174.160 174.700 -0.100 0.000 0.993 178 T CA -0.656 61.464 62.100 0.033 0.000 0.967 178 T CB 0.974 69.806 68.868 -0.060 0.000 0.960 178 T HN 0.704 nan 8.240 nan 0.000 0.441 179 L N 1.394 122.373 121.223 -0.407 0.000 2.335 179 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 179 L C 0.373 177.019 176.870 -0.372 0.000 1.037 179 L CA -0.971 53.558 54.840 -0.518 0.000 0.895 179 L CB 0.232 41.670 42.059 -1.036 0.000 1.266 179 L HN 0.614 nan 8.230 nan 0.000 0.439 180 T N 1.816 116.238 114.554 -0.221 0.000 2.829 180 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 180 T C 0.203 174.817 174.700 -0.142 0.000 0.970 180 T CA -0.124 61.877 62.100 -0.165 0.000 1.168 180 T CB 1.040 69.846 68.868 -0.104 0.000 0.911 180 T HN 0.607 nan 8.240 nan 0.000 0.535 181 L N 1.968 123.109 121.223 -0.136 0.000 2.348 181 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 181 L C 0.427 177.281 176.870 -0.026 0.000 1.208 181 L CA -1.344 53.453 54.840 -0.071 0.000 1.241 181 L CB 1.693 43.713 42.059 -0.066 0.000 1.742 181 L HN 0.645 nan 8.230 nan 0.000 0.544 182 T N -1.673 112.898 114.554 0.029 0.000 2.907 182 T HA 0.213 4.563 4.350 -0.000 0.000 0.290 182 T C 0.453 175.210 174.700 0.095 0.000 1.066 182 T CA -0.707 61.418 62.100 0.042 0.000 1.012 182 T CB 2.413 71.303 68.868 0.037 0.000 1.184 182 T HN 0.441 nan 8.240 nan 0.000 0.522 183 K N 0.478 120.924 120.400 0.075 0.000 2.032 183 K HA -0.186 4.133 4.320 -0.000 0.000 0.209 183 K C 1.212 177.862 176.600 0.085 0.000 1.048 183 K CA 1.913 58.257 56.287 0.095 0.000 0.927 183 K CB -0.099 32.429 32.500 0.048 0.000 0.712 183 K HN 0.500 nan 8.250 nan 0.000 0.441 184 D N 0.676 121.107 120.400 0.052 0.000 2.077 184 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 184 D C 1.900 178.237 176.300 0.061 0.000 0.989 184 D CA 0.988 55.007 54.000 0.033 0.000 0.831 184 D CB -0.383 40.428 40.800 0.018 0.000 0.979 184 D HN 0.252 nan 8.370 nan 0.000 0.449 185 E N 0.476 120.726 120.200 0.084 0.000 2.119 185 E HA -0.259 4.091 4.350 -0.000 0.000 0.221 185 E C 2.158 178.895 176.600 0.228 0.000 1.062 185 E CA 1.225 57.701 56.400 0.127 0.000 0.894 185 E CB -0.864 28.902 29.700 0.110 0.000 0.785 185 E HN 0.388 nan 8.360 nan 0.000 0.472 186 Y N 2.136 122.482 120.300 0.078 0.000 2.151 186 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 186 Y C 1.973 177.960 175.900 0.146 0.000 1.166 186 Y CA 1.643 59.811 58.100 0.113 0.000 1.163 186 Y CB -0.223 38.233 38.460 -0.006 0.000 0.974 186 Y HN -0.004 nan 8.280 nan 0.000 0.511 187 E N 0.378 120.557 120.200 -0.035 0.000 2.409 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 187 E C 1.829 178.355 176.600 -0.122 0.000 1.024 187 E CA 0.683 56.977 56.400 -0.176 0.000 0.861 187 E CB -0.230 29.399 29.700 -0.118 0.000 0.788 187 E HN 0.577 nan 8.360 nan 0.000 0.521 188 R N 0.128 120.562 120.500 -0.111 0.000 2.310 188 R HA 0.072 4.412 4.340 -0.000 0.000 0.202 188 R C 0.139 176.076 176.300 -0.606 0.000 0.933 188 R CA 0.277 56.191 56.100 -0.310 0.000 1.054 188 R CB 0.316 30.410 30.300 -0.343 0.000 0.985 188 R HN 0.111 nan 8.270 nan 0.000 0.489 189 H N -1.190 117.928 119.070 0.080 0.000 2.930 189 H HA 0.253 4.809 4.556 -0.000 0.000 0.371 189 H C 0.029 175.421 175.328 0.108 0.000 1.169 189 H CA -0.782 55.289 56.048 0.038 0.000 1.157 189 H CB 1.618 31.336 29.762 -0.073 0.000 1.789 189 H HN -0.040 nan 8.280 nan 0.000 0.547 190 N N 0.346 119.136 118.700 0.149 0.000 2.333 190 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 190 N C 0.626 176.249 175.510 0.187 0.000 1.030 190 N CA 0.222 53.370 53.050 0.164 0.000 0.867 190 N CB 0.548 39.090 38.487 0.092 0.000 1.027 190 N HN 0.259 nan 8.380 nan 0.000 0.435 191 S N -0.297 115.396 115.700 -0.012 0.000 2.586 191 S HA 0.321 4.791 4.470 -0.000 0.000 0.274 191 S C -1.389 172.986 174.600 -0.376 0.000 1.281 191 S CA -0.356 57.799 58.200 -0.074 0.000 1.035 191 S CB 0.251 63.399 63.200 -0.087 0.000 0.962 191 S HN 0.167 nan 8.310 nan 0.000 0.512 192 Y N 1.572 121.681 120.300 -0.318 0.000 2.301 192 Y HA 0.296 4.846 4.550 -0.000 0.000 0.325 192 Y C 0.021 175.693 175.900 -0.381 0.000 1.103 192 Y CA -0.650 57.172 58.100 -0.463 0.000 1.182 192 Y CB 1.782 39.630 38.460 -1.020 0.000 1.139 192 Y HN 0.652 nan 8.280 nan 0.000 0.443 193 T N 0.456 115.004 114.554 -0.010 0.000 2.912 193 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 193 T C -1.080 173.586 174.700 -0.056 0.000 1.030 193 T CA -0.725 61.358 62.100 -0.029 0.000 1.020 193 T CB 1.901 70.735 68.868 -0.056 0.000 1.056 193 T HN 0.626 nan 8.240 nan 0.000 0.480 194 c N 2.632 121.097 118.600 -0.225 0.000 2.344 194 c HA 0.483 5.053 4.570 -0.000 0.000 0.326 194 c C -0.434 173.460 174.090 -0.326 0.000 1.201 194 c CA -0.475 55.534 56.329 -0.534 0.000 1.410 194 c CB -0.764 41.357 42.510 -0.648 0.000 2.070 194 c HN 0.935 nan 8.230 nan 0.000 0.445 195 E N 3.876 123.895 120.200 -0.302 0.000 2.113 195 E HA 0.552 4.902 4.350 -0.000 0.000 0.273 195 E C -0.378 176.112 176.600 -0.184 0.000 0.924 195 E CA -0.137 56.151 56.400 -0.187 0.000 0.764 195 E CB 1.729 31.352 29.700 -0.128 0.000 1.104 195 E HN 0.813 nan 8.360 nan 0.000 0.406 196 A N 2.740 125.472 122.820 -0.147 0.000 2.276 196 A HA 0.467 4.787 4.320 -0.000 0.000 0.316 196 A C -0.039 177.496 177.584 -0.082 0.000 1.229 196 A CA -0.672 51.285 52.037 -0.133 0.000 0.851 196 A CB 0.610 19.528 19.000 -0.137 0.000 1.165 196 A HN 0.539 nan 8.150 nan 0.000 0.513 197 T N 0.562 115.075 114.554 -0.067 0.000 2.809 197 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 197 T C -0.753 173.955 174.700 0.013 0.000 1.015 197 T CA -0.387 61.695 62.100 -0.029 0.000 0.954 197 T CB 0.529 69.376 68.868 -0.034 0.000 0.950 197 T HN 0.768 nan 8.240 nan 0.000 0.450 198 H N 1.562 120.576 119.070 -0.094 0.000 2.679 198 H HA 0.441 4.997 4.556 -0.000 0.000 0.360 198 H C 1.088 176.397 175.328 -0.032 0.000 1.105 198 H CA -1.076 54.918 56.048 -0.090 0.000 1.196 198 H CB 2.183 31.865 29.762 -0.132 0.000 1.636 198 H HN 0.589 nan 8.280 nan 0.000 0.531 199 K N 1.966 122.002 120.400 -0.605 0.000 2.117 199 K HA -0.322 3.997 4.320 -0.000 0.000 0.215 199 K C 1.593 177.979 176.600 -0.356 0.000 1.053 199 K CA 2.395 58.412 56.287 -0.449 0.000 0.935 199 K CB -0.367 31.875 32.500 -0.430 0.000 0.719 199 K HN 0.736 nan 8.250 nan 0.000 0.460 200 T N -0.524 113.728 114.554 -0.504 0.000 2.635 200 T HA -0.212 4.137 4.350 -0.000 0.000 0.265 200 T C 0.991 175.669 174.700 -0.035 0.000 1.058 200 T CA 2.040 64.087 62.100 -0.089 0.000 1.162 200 T CB -0.182 68.809 68.868 0.205 0.000 0.859 200 T HN 0.440 nan 8.240 nan 0.000 0.449 201 S N -2.508 113.173 115.700 -0.032 0.000 2.740 201 S HA 0.562 5.032 4.470 -0.000 0.000 0.300 201 S C 0.733 175.315 174.600 -0.030 0.000 1.147 201 S CA 0.134 58.325 58.200 -0.016 0.000 0.871 201 S CB 1.542 64.748 63.200 0.009 0.000 1.173 201 S HN 0.255 nan 8.310 nan 0.000 0.510 202 T N 0.484 115.026 114.554 -0.021 0.000 2.990 202 T HA 0.330 4.680 4.350 -0.000 0.000 0.249 202 T C -0.070 174.619 174.700 -0.018 0.000 1.039 202 T CA 0.166 62.252 62.100 -0.023 0.000 1.036 202 T CB -0.204 68.652 68.868 -0.020 0.000 0.994 202 T HN 0.455 nan 8.240 nan 0.000 0.489 203 S N 3.809 119.501 115.700 -0.012 0.000 2.439 203 S HA 0.471 4.940 4.470 -0.000 0.000 0.282 203 S C -2.590 172.003 174.600 -0.013 0.000 1.170 203 S CA -0.970 57.222 58.200 -0.012 0.000 1.054 203 S CB 1.184 64.380 63.200 -0.007 0.000 0.956 203 S HN 0.320 nan 8.310 nan 0.000 0.490 204 P HA 0.100 nan 4.420 nan 0.000 0.264 204 P C -0.371 176.913 177.300 -0.027 0.000 1.183 204 P CA 0.006 63.089 63.100 -0.029 0.000 0.763 204 P CB 0.279 31.955 31.700 -0.041 0.000 0.807 205 I N 2.456 123.009 120.570 -0.027 0.000 2.575 205 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 205 I C 0.180 176.269 176.117 -0.047 0.000 1.085 205 I CA -0.231 61.055 61.300 -0.023 0.000 1.403 205 I CB 0.719 38.712 38.000 -0.012 0.000 1.409 205 I HN 0.041 nan 8.210 nan 0.000 0.557 206 V N 5.472 125.363 119.914 -0.039 0.000 3.007 206 V HA 0.592 4.711 4.120 -0.000 0.000 0.311 206 V C -0.563 175.506 176.094 -0.041 0.000 1.120 206 V CA -0.924 61.343 62.300 -0.054 0.000 0.980 206 V CB 2.340 34.135 31.823 -0.046 0.000 1.033 206 V HN 0.575 nan 8.190 nan 0.000 0.429 207 K N 1.621 121.989 120.400 -0.054 0.000 2.553 207 K HA 0.747 5.066 4.320 -0.000 0.000 0.250 207 K C -0.736 175.857 176.600 -0.013 0.000 0.953 207 K CA -0.284 55.988 56.287 -0.024 0.000 0.800 207 K CB 2.099 34.582 32.500 -0.028 0.000 1.243 207 K HN 0.810 nan 8.250 nan 0.000 0.435 208 S N 1.860 117.577 115.700 0.029 0.000 2.811 208 S HA 0.920 5.390 4.470 -0.000 0.000 0.311 208 S C -1.696 173.007 174.600 0.172 0.000 1.152 208 S CA -0.573 57.642 58.200 0.025 0.000 0.864 208 S CB 0.837 64.038 63.200 0.003 0.000 1.226 208 S HN 0.459 nan 8.310 nan 0.000 0.541 209 F N 0.375 120.406 119.950 0.135 0.000 2.725 209 F HA 0.555 5.082 4.527 -0.000 0.000 0.311 209 F C -1.549 174.363 175.800 0.186 0.000 1.121 209 F CA -1.101 56.978 58.000 0.132 0.000 0.978 209 F CB 0.473 39.542 39.000 0.116 0.000 1.274 209 F HN 0.548 nan 8.300 nan 0.000 0.440 210 N N 1.907 120.942 118.700 0.559 0.000 2.417 210 N HA 0.350 5.090 4.740 -0.000 0.000 0.300 210 N C 0.129 175.912 175.510 0.455 0.000 1.102 210 N CA -0.585 52.731 53.050 0.444 0.000 0.886 210 N CB 2.479 41.101 38.487 0.224 0.000 1.203 210 N HN 1.008 nan 8.380 nan 0.000 0.496 211 R N 2.181 122.924 120.500 0.404 0.000 2.313 211 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 211 R C 0.313 176.671 176.300 0.096 0.000 0.958 211 R CA 0.430 56.679 56.100 0.247 0.000 1.047 211 R CB 0.156 30.556 30.300 0.166 0.000 0.955 211 R HN 0.531 nan 8.270 nan 0.000 0.481 212 N N 0.404 119.164 118.700 0.100 0.000 2.426 212 N HA -0.125 4.615 4.740 -0.000 0.000 0.205 212 N C 1.297 176.831 175.510 0.040 0.000 1.040 212 N CA 0.681 53.761 53.050 0.051 0.000 0.990 212 N CB -0.422 38.093 38.487 0.047 0.000 1.215 212 N HN 0.075 nan 8.380 nan 0.000 0.491 213 E N 0.957 121.187 120.200 0.050 0.000 2.273 213 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 213 E C 0.646 177.261 176.600 0.026 0.000 1.002 213 E CA 0.394 56.816 56.400 0.036 0.000 0.828 213 E CB -0.097 29.628 29.700 0.042 0.000 0.747 213 E HN 0.282 nan 8.360 nan 0.000 0.491 214 C N 0.000 119.318 119.300 0.030 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.019 59.018 0.001 0.000 1.963 214 C CB 0.000 27.724 27.740 -0.027 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568