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 3kjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEPLLVVGL GNPGPTYAKT RHNLGFMVAD VLAGRIGSAF KVHKKSGAEV DATA SEQUENCE VTGRLAGTTV VLAKPRISMN ESGRQVGPLA KFYSVPPQQI VVIHDELDID DATA SEQUENCE FGRIRLKLGG GEGGHNGLRS VASALGTKNF HRVRIGVGRP PGRKDPAAFV DATA SEQUENCE LENFTSAERA EVPTIVEQAA DATELLIAQG LEPAQNTVHA W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N -0.312 122.522 122.820 0.024 0.000 2.027 2 A HA 0.324 4.777 4.320 0.221 0.000 0.196 2 A C 0.737 178.333 177.584 0.019 0.000 1.573 2 A CA 0.430 52.479 52.037 0.019 0.000 1.097 2 A CB 0.383 19.396 19.000 0.022 0.000 1.196 2 A HN 0.446 nan 8.150 nan 0.000 0.462 3 E N 0.647 120.866 120.200 0.031 0.000 2.216 3 E HA -0.150 4.332 4.350 0.221 0.000 0.162 3 E C -2.130 174.483 176.600 0.021 0.000 1.642 3 E CA -0.058 56.364 56.400 0.035 0.000 0.599 3 E CB -0.735 28.983 29.700 0.030 0.000 1.045 3 E HN 0.373 nan 8.360 nan 0.000 0.308 4 P HA 0.039 nan 4.420 nan 0.000 0.273 4 P C -0.669 176.621 177.300 -0.018 0.000 1.258 4 P CA -0.290 62.795 63.100 -0.026 0.000 0.802 4 P CB 0.508 32.154 31.700 -0.090 0.000 1.040 5 L N 0.396 121.594 121.223 -0.042 0.000 2.322 5 L HA 0.391 4.864 4.340 0.221 0.000 0.281 5 L C -0.413 176.426 176.870 -0.053 0.000 1.014 5 L CA -0.428 54.395 54.840 -0.028 0.000 0.815 5 L CB 0.773 42.813 42.059 -0.031 0.000 1.247 5 L HN 0.168 nan 8.230 nan 0.000 0.421 6 L N 4.872 126.079 121.223 -0.027 0.000 2.262 6 L HA 0.590 5.063 4.340 0.221 0.000 0.288 6 L C -0.783 176.077 176.870 -0.016 0.000 1.035 6 L CA -0.166 54.650 54.840 -0.040 0.000 0.820 6 L CB 1.320 43.367 42.059 -0.019 0.000 1.204 6 L HN 0.304 nan 8.230 nan 0.000 0.424 7 V N 6.182 126.084 119.914 -0.020 0.000 2.370 7 V HA 0.494 4.747 4.120 0.221 0.000 0.283 7 V C -0.212 175.893 176.094 0.019 0.000 1.023 7 V CA -0.623 61.681 62.300 0.007 0.000 0.857 7 V CB 1.595 33.423 31.823 0.008 0.000 0.985 7 V HN 0.503 nan 8.190 nan 0.000 0.443 8 V N 3.978 123.904 119.914 0.021 0.000 2.448 8 V HA 0.713 4.966 4.120 0.221 0.000 0.295 8 V C 0.666 176.795 176.094 0.058 0.000 1.025 8 V CA -0.373 61.941 62.300 0.024 0.000 0.859 8 V CB 1.872 33.683 31.823 -0.020 0.000 0.988 8 V HN 0.938 nan 8.190 nan 0.000 0.431 9 G N 4.844 113.698 108.800 0.090 0.000 2.343 9 G HA2 0.656 4.749 3.960 0.221 0.000 0.319 9 G HA3 0.656 4.749 3.960 0.221 0.000 0.319 9 G C -0.822 174.231 174.900 0.256 0.000 1.126 9 G CA -0.508 44.688 45.100 0.160 0.000 0.889 9 G HN 0.583 nan 8.290 nan 0.000 0.457 10 L N 1.635 122.946 121.223 0.146 0.000 2.343 10 L HA 0.851 5.323 4.340 0.221 0.000 0.275 10 L C 0.787 177.507 176.870 -0.251 0.000 1.056 10 L CA -0.284 54.569 54.840 0.022 0.000 0.804 10 L CB 1.866 43.888 42.059 -0.062 0.000 1.203 10 L HN 0.793 nan 8.230 nan 0.000 0.440 11 G N 1.466 109.846 108.800 -0.700 0.000 2.316 11 G HA2 0.126 4.219 3.960 0.221 0.000 0.296 11 G HA3 0.126 4.219 3.960 0.221 0.000 0.296 11 G C -1.961 172.277 174.900 -1.103 0.000 1.399 11 G CA -0.758 43.592 45.100 -1.250 0.000 0.833 11 G HN 0.405 nan 8.290 nan 0.000 0.565 12 N N 0.253 118.472 118.700 -0.802 0.000 2.472 12 N HA 0.610 5.482 4.740 0.221 0.000 0.289 12 N C -2.650 172.739 175.510 -0.201 0.000 1.156 12 N CA -1.139 51.595 53.050 -0.527 0.000 0.940 12 N CB 1.805 39.744 38.487 -0.914 0.000 1.200 12 N HN 0.106 nan 8.380 nan 0.000 0.511 13 P HA 0.181 nan 4.420 nan 0.000 0.269 13 P C -0.073 177.386 177.300 0.265 0.000 1.209 13 P CA 0.720 63.935 63.100 0.193 0.000 0.776 13 P CB 0.347 32.124 31.700 0.129 0.000 0.876 14 G N 3.718 112.647 108.800 0.215 0.000 2.784 14 G HA2 -0.102 3.990 3.960 0.221 0.000 0.686 14 G HA3 -0.102 3.990 3.960 0.221 0.000 0.686 14 G C -2.384 172.606 174.900 0.150 0.000 1.156 14 G CA -0.933 44.279 45.100 0.186 0.000 0.757 14 G HN 0.211 nan 8.290 nan 0.000 0.642 15 P HA -0.085 nan 4.420 nan 0.000 0.216 15 P C 2.192 179.481 177.300 -0.018 0.000 1.150 15 P CA 2.183 65.302 63.100 0.031 0.000 0.843 15 P CB 0.067 31.773 31.700 0.010 0.000 0.787 16 T N -1.931 112.563 114.554 -0.100 0.000 2.778 16 T HA -0.183 4.300 4.350 0.221 0.000 0.269 16 T C 1.068 175.513 174.700 -0.426 0.000 1.050 16 T CA 1.519 63.425 62.100 -0.324 0.000 1.137 16 T CB -0.714 67.824 68.868 -0.549 0.000 0.860 16 T HN 0.255 nan 8.240 nan 0.000 0.468 17 Y N -0.394 119.905 120.300 -0.002 0.000 2.445 17 Y HA 0.561 5.241 4.550 0.217 0.000 0.247 17 Y C 2.252 178.152 175.900 -0.000 0.000 1.129 17 Y CA -0.321 57.767 58.100 -0.021 0.000 1.251 17 Y CB -0.255 38.176 38.460 -0.048 0.000 1.176 17 Y HN 0.105 nan 8.280 nan 0.000 0.522 18 A N 1.014 123.929 122.820 0.158 0.000 2.054 18 A HA -0.266 4.186 4.320 0.221 0.000 0.223 18 A C 1.819 179.487 177.584 0.139 0.000 1.169 18 A CA 2.024 54.152 52.037 0.152 0.000 0.655 18 A CB -0.389 18.683 19.000 0.120 0.000 0.812 18 A HN 0.436 nan 8.150 nan 0.000 0.462 19 K N -0.402 120.065 120.400 0.110 0.000 2.438 19 K HA 0.103 4.555 4.320 0.221 0.000 0.205 19 K C 0.196 176.854 176.600 0.096 0.000 1.033 19 K CA 0.417 56.785 56.287 0.136 0.000 1.089 19 K CB 0.555 33.125 32.500 0.117 0.000 0.857 19 K HN 0.631 nan 8.250 nan 0.000 0.522 20 T N -1.794 112.781 114.554 0.035 0.000 2.788 20 T HA 0.199 4.681 4.350 0.221 0.000 0.287 20 T C 1.224 175.800 174.700 -0.207 0.000 1.007 20 T CA -0.595 61.441 62.100 -0.108 0.000 1.005 20 T CB 1.402 70.257 68.868 -0.021 0.000 1.012 20 T HN 0.039 nan 8.240 nan 0.000 0.530 21 R N -0.599 119.603 120.500 -0.496 0.000 2.092 21 R HA -0.079 4.393 4.340 0.221 0.000 0.231 21 R C 2.044 178.320 176.300 -0.040 0.000 1.119 21 R CA 1.141 56.940 56.100 -0.502 0.000 0.970 21 R CB -0.606 29.293 30.300 -0.669 0.000 0.864 21 R HN 0.684 nan 8.270 nan 0.000 0.440 22 H N 0.181 119.149 119.070 -0.169 0.000 2.567 22 H HA 0.012 4.692 4.556 0.208 0.000 0.276 22 H C 0.445 175.720 175.328 -0.089 0.000 1.016 22 H CA 0.775 56.761 56.048 -0.103 0.000 1.186 22 H CB -0.146 29.507 29.762 -0.182 0.000 1.351 22 H HN 0.062 nan 8.280 nan 0.000 0.605 23 N N -0.917 117.777 118.700 -0.010 0.000 2.234 23 N HA 0.125 4.998 4.740 0.221 0.000 0.227 23 N C 1.187 176.739 175.510 0.070 0.000 1.151 23 N CA -0.059 52.942 53.050 -0.082 0.000 0.865 23 N CB 0.322 38.786 38.487 -0.039 0.000 1.066 23 N HN 0.232 nan 8.380 nan 0.000 0.515 24 L N -0.599 120.701 121.223 0.128 0.000 2.042 24 L HA -0.079 4.393 4.340 0.221 0.000 0.210 24 L C 2.330 179.281 176.870 0.136 0.000 1.076 24 L CA 1.443 56.385 54.840 0.170 0.000 0.749 24 L CB -0.600 41.572 42.059 0.188 0.000 0.893 24 L HN 0.314 nan 8.230 nan 0.000 0.432 25 G N -0.483 108.381 108.800 0.106 0.000 2.469 25 G HA2 -0.299 3.793 3.960 0.221 0.000 0.220 25 G HA3 -0.299 3.793 3.960 0.221 0.000 0.220 25 G C 1.372 176.433 174.900 0.267 0.000 1.136 25 G CA 0.549 45.731 45.100 0.137 0.000 0.759 25 G HN 0.170 nan 8.290 nan 0.000 0.562 26 F N 0.622 120.575 119.950 0.004 0.000 2.146 26 F HA 0.149 4.817 4.527 0.235 0.000 0.298 26 F C 2.947 178.756 175.800 0.014 0.000 1.096 26 F CA 0.586 58.573 58.000 -0.020 0.000 1.275 26 F CB -0.670 38.313 39.000 -0.028 0.000 1.008 26 F HN 0.076 nan 8.300 nan 0.000 0.480 27 M N -0.742 119.006 119.600 0.247 0.000 2.065 27 M HA -0.224 4.388 4.480 0.221 0.000 0.259 27 M C 2.177 178.546 176.300 0.114 0.000 1.069 27 M CA 1.540 56.934 55.300 0.155 0.000 1.110 27 M CB -0.804 31.879 32.600 0.138 0.000 1.328 27 M HN -0.083 nan 8.290 nan 0.000 0.405 28 V N 0.473 120.451 119.914 0.107 0.000 2.332 28 V HA -0.277 3.975 4.120 0.221 0.000 0.248 28 V C 2.647 178.796 176.094 0.091 0.000 1.055 28 V CA 2.030 64.376 62.300 0.077 0.000 1.038 28 V CB -1.377 30.483 31.823 0.062 0.000 0.651 28 V HN 0.546 nan 8.190 nan 0.000 0.450 29 A N -0.182 122.708 122.820 0.117 0.000 1.902 29 A HA -0.259 4.194 4.320 0.221 0.000 0.217 29 A C 2.018 179.738 177.584 0.225 0.000 1.181 29 A CA 2.010 54.139 52.037 0.155 0.000 0.623 29 A CB -0.604 18.455 19.000 0.098 0.000 0.818 29 A HN 0.545 nan 8.150 nan 0.000 0.443 30 D N -0.381 120.120 120.400 0.170 0.000 2.178 30 D HA -0.084 4.689 4.640 0.221 0.000 0.201 30 D C 2.039 178.414 176.300 0.124 0.000 0.980 30 D CA 1.282 55.403 54.000 0.202 0.000 0.842 30 D CB -0.230 40.644 40.800 0.123 0.000 0.948 30 D HN 0.242 nan 8.370 nan 0.000 0.472 31 V N 1.086 121.050 119.914 0.085 0.000 2.379 31 V HA -0.175 4.078 4.120 0.221 0.000 0.245 31 V C 2.645 178.754 176.094 0.026 0.000 1.044 31 V CA 0.927 63.254 62.300 0.045 0.000 1.036 31 V CB -0.342 31.502 31.823 0.034 0.000 0.664 31 V HN 0.179 nan 8.190 nan 0.000 0.453 32 L N 0.169 121.413 121.223 0.034 0.000 2.017 32 L HA -0.181 4.291 4.340 0.221 0.000 0.208 32 L C 2.779 179.625 176.870 -0.040 0.000 1.073 32 L CA 1.675 56.517 54.840 0.003 0.000 0.745 32 L CB -0.896 41.174 42.059 0.018 0.000 0.894 32 L HN 0.367 nan 8.230 nan 0.000 0.432 33 A N 0.444 123.234 122.820 -0.049 0.000 1.908 33 A HA -0.180 4.272 4.320 0.221 0.000 0.218 33 A C 2.396 179.906 177.584 -0.124 0.000 1.181 33 A CA 1.932 53.850 52.037 -0.199 0.000 0.627 33 A CB -1.314 17.498 19.000 -0.314 0.000 0.818 33 A HN 0.471 nan 8.150 nan 0.000 0.445 34 G N -0.855 107.916 108.800 -0.048 0.000 2.432 34 G HA2 -0.197 3.895 3.960 0.221 0.000 0.219 34 G HA3 -0.197 3.895 3.960 0.221 0.000 0.219 34 G C 1.739 176.615 174.900 -0.040 0.000 1.135 34 G CA 0.809 45.888 45.100 -0.034 0.000 0.767 34 G HN 0.588 nan 8.290 nan 0.000 0.550 35 R N -0.339 120.138 120.500 -0.039 0.000 2.148 35 R HA 0.180 4.652 4.340 0.221 0.000 0.223 35 R C 2.362 178.631 176.300 -0.051 0.000 1.088 35 R CA 0.581 56.659 56.100 -0.037 0.000 0.985 35 R CB -0.203 30.079 30.300 -0.030 0.000 0.880 35 R HN 0.382 nan 8.270 nan 0.000 0.451 36 I N -0.556 119.970 120.570 -0.073 0.000 2.617 36 I HA -0.005 4.297 4.170 0.221 0.000 0.256 36 I C 1.333 177.400 176.117 -0.082 0.000 1.167 36 I CA 0.943 62.192 61.300 -0.085 0.000 1.469 36 I CB 0.078 38.005 38.000 -0.122 0.000 1.098 36 I HN 0.433 nan 8.210 nan 0.000 0.436 37 G N 1.122 109.872 108.800 -0.083 0.000 2.175 37 G HA2 -0.242 3.850 3.960 0.221 0.000 0.244 37 G HA3 -0.242 3.850 3.960 0.221 0.000 0.244 37 G C 0.345 175.197 174.900 -0.080 0.000 0.982 37 G CA 0.276 45.335 45.100 -0.069 0.000 0.641 37 G HN 0.514 nan 8.290 nan 0.000 0.527 38 S N -0.865 114.762 115.700 -0.121 0.000 2.671 38 S HA 0.942 5.544 4.470 0.221 0.000 0.299 38 S C 0.036 174.529 174.600 -0.178 0.000 1.116 38 S CA 0.282 58.406 58.200 -0.126 0.000 0.912 38 S CB 2.278 65.403 63.200 -0.125 0.000 1.130 38 S HN 1.874 nan 8.310 nan 0.000 0.501 39 A N 0.428 123.169 122.820 -0.131 0.000 2.269 39 A HA 0.758 5.210 4.320 0.221 0.000 0.319 39 A C -0.686 176.810 177.584 -0.146 0.000 1.110 39 A CA -0.763 51.212 52.037 -0.104 0.000 0.847 39 A CB -0.059 18.937 19.000 -0.007 0.000 1.161 39 A HN 0.671 nan 8.150 nan 0.000 0.497 40 F N 1.167 121.092 119.950 -0.043 0.000 2.443 40 F HA 0.336 4.996 4.527 0.223 0.000 0.353 40 F C 1.009 176.790 175.800 -0.032 0.000 1.101 40 F CA 0.798 58.769 58.000 -0.049 0.000 1.226 40 F CB 0.948 39.899 39.000 -0.081 0.000 1.140 40 F HN 0.297 nan 8.300 nan 0.000 0.557 41 K N 2.194 122.688 120.400 0.157 0.000 2.371 41 K HA 0.448 4.901 4.320 0.221 0.000 0.251 41 K C -1.162 175.501 176.600 0.105 0.000 0.934 41 K CA -0.864 55.479 56.287 0.094 0.000 0.798 41 K CB 2.555 35.086 32.500 0.052 0.000 1.204 41 K HN 0.258 nan 8.250 nan 0.000 0.427 42 V N 2.943 122.898 119.914 0.068 0.000 2.585 42 V HA -0.026 4.227 4.120 0.221 0.000 0.296 42 V C 0.765 176.897 176.094 0.062 0.000 1.035 42 V CA -0.116 62.220 62.300 0.060 0.000 1.084 42 V CB 0.155 31.994 31.823 0.027 0.000 0.953 42 V HN 0.601 nan 8.190 nan 0.000 0.483 43 H N 6.205 125.252 119.070 -0.040 0.000 2.911 43 H HA 0.128 4.817 4.556 0.222 0.000 0.273 43 H C 1.239 176.496 175.328 -0.120 0.000 1.157 43 H CA -0.374 55.611 56.048 -0.105 0.000 1.402 43 H CB 0.711 30.390 29.762 -0.137 0.000 1.463 43 H HN 0.862 nan 8.280 nan 0.000 0.475 44 K N 3.969 124.222 120.400 -0.244 0.000 2.152 44 K HA -0.133 4.319 4.320 0.221 0.000 0.206 44 K C 1.003 177.500 176.600 -0.171 0.000 1.048 44 K CA 1.181 57.367 56.287 -0.167 0.000 0.933 44 K CB 0.146 32.567 32.500 -0.131 0.000 0.721 44 K HN 0.359 nan 8.250 nan 0.000 0.447 45 K N 0.688 120.890 120.400 -0.331 0.000 2.487 45 K HA 0.025 4.477 4.320 0.221 0.000 0.192 45 K C 1.441 178.027 176.600 -0.023 0.000 1.027 45 K CA 1.043 57.231 56.287 -0.166 0.000 1.054 45 K CB 0.420 32.821 32.500 -0.166 0.000 0.824 45 K HN 0.454 nan 8.250 nan 0.000 0.510 46 S N -2.173 113.562 115.700 0.058 0.000 2.691 46 S HA 0.191 4.793 4.470 0.221 0.000 0.258 46 S C 1.429 176.061 174.600 0.053 0.000 1.078 46 S CA 0.424 58.681 58.200 0.094 0.000 1.000 46 S CB 0.847 64.125 63.200 0.130 0.000 0.942 46 S HN 0.278 nan 8.310 nan 0.000 0.521 47 G N 1.506 110.336 108.800 0.049 0.000 2.195 47 G HA2 -0.067 4.025 3.960 0.221 0.000 0.246 47 G HA3 -0.067 4.025 3.960 0.221 0.000 0.246 47 G C 0.371 175.287 174.900 0.028 0.000 0.984 47 G CA 0.101 45.217 45.100 0.027 0.000 0.633 47 G HN 1.359 nan 8.290 nan 0.000 0.525 48 A N -0.035 122.806 122.820 0.035 0.000 2.257 48 A HA 0.690 5.142 4.320 0.221 0.000 0.289 48 A C 0.302 177.900 177.584 0.022 0.000 1.095 48 A CA -0.170 51.871 52.037 0.007 0.000 0.836 48 A CB 0.447 19.437 19.000 -0.016 0.000 1.111 48 A HN 0.389 nan 8.150 nan 0.000 0.497 49 E N 0.149 120.334 120.200 -0.025 0.000 2.167 49 E HA 0.437 4.919 4.350 0.221 0.000 0.284 49 E C -1.250 175.462 176.600 0.187 0.000 1.016 49 E CA -0.262 56.158 56.400 0.033 0.000 0.817 49 E CB 1.411 31.008 29.700 -0.171 0.000 1.080 49 E HN 0.296 nan 8.360 nan 0.000 0.397 50 V N 3.800 123.859 119.914 0.243 0.000 2.604 50 V HA 0.342 4.595 4.120 0.221 0.000 0.305 50 V C -0.285 175.873 176.094 0.107 0.000 1.043 50 V CA -0.790 61.624 62.300 0.191 0.000 0.888 50 V CB 2.155 34.027 31.823 0.081 0.000 0.995 50 V HN 0.387 nan 8.190 nan 0.000 0.429 51 V N 3.592 123.470 119.914 -0.061 0.000 2.588 51 V HA 0.689 4.942 4.120 0.221 0.000 0.304 51 V C 0.021 176.016 176.094 -0.166 0.000 1.042 51 V CA -0.387 61.759 62.300 -0.257 0.000 0.877 51 V CB 2.474 33.921 31.823 -0.628 0.000 0.996 51 V HN 1.044 nan 8.190 nan 0.000 0.425 52 T N 1.129 115.608 114.554 -0.125 0.000 2.887 52 T HA 0.973 5.456 4.350 0.221 0.000 0.288 52 T C -0.047 174.595 174.700 -0.097 0.000 1.021 52 T CA -0.041 61.994 62.100 -0.109 0.000 1.000 52 T CB 2.064 70.896 68.868 -0.060 0.000 1.034 52 T HN 1.432 nan 8.240 nan 0.000 0.467 53 G N 1.312 110.057 108.800 -0.092 0.000 2.344 53 G HA2 0.414 4.506 3.960 0.221 0.000 0.282 53 G HA3 0.414 4.506 3.960 0.221 0.000 0.282 53 G C -1.751 173.109 174.900 -0.067 0.000 1.281 53 G CA -1.102 43.955 45.100 -0.073 0.000 0.877 53 G HN 0.723 nan 8.290 nan 0.000 0.494 54 R N -0.432 120.034 120.500 -0.056 0.000 2.368 54 R HA 0.754 5.226 4.340 0.221 0.000 0.302 54 R C -1.285 174.985 176.300 -0.050 0.000 1.002 54 R CA -0.612 55.459 56.100 -0.048 0.000 0.929 54 R CB 1.329 31.606 30.300 -0.037 0.000 1.073 54 R HN 0.577 nan 8.270 nan 0.000 0.464 55 L N 0.844 122.039 121.223 -0.047 0.000 2.543 55 L HA 0.375 4.847 4.340 0.221 0.000 0.265 55 L C -0.238 176.609 176.870 -0.039 0.000 0.945 55 L CA 0.305 55.118 54.840 -0.044 0.000 0.869 55 L CB 1.828 43.857 42.059 -0.049 0.000 1.294 55 L HN 0.845 nan 8.230 nan 0.000 0.405 56 A N 3.663 126.463 122.820 -0.034 0.000 2.783 56 A HA 0.172 4.624 4.320 0.221 0.000 0.292 56 A C 1.507 179.073 177.584 -0.030 0.000 1.495 56 A CA 1.559 53.577 52.037 -0.032 0.000 0.787 56 A CB -2.278 16.702 19.000 -0.034 0.000 1.017 56 A HN 2.632 nan 8.150 nan 0.000 0.516 57 G N -3.373 105.409 108.800 -0.029 0.000 2.143 57 G HA2 0.087 4.180 3.960 0.221 0.000 0.248 57 G HA3 0.087 4.180 3.960 0.221 0.000 0.248 57 G C 0.707 175.592 174.900 -0.026 0.000 0.991 57 G CA 1.617 46.702 45.100 -0.026 0.000 0.689 57 G HN 2.499 nan 8.290 nan 0.000 0.522 58 T N -1.555 112.981 114.554 -0.031 0.000 2.696 58 T HA 0.663 5.145 4.350 0.221 0.000 0.291 58 T C -0.359 174.319 174.700 -0.037 0.000 1.095 58 T CA 0.570 62.651 62.100 -0.031 0.000 1.026 58 T CB 1.637 70.486 68.868 -0.031 0.000 1.390 58 T HN 0.231 nan 8.240 nan 0.000 0.513 59 T N 1.710 116.242 114.554 -0.038 0.000 2.744 59 T HA 0.644 5.126 4.350 0.221 0.000 0.291 59 T C -0.886 173.771 174.700 -0.070 0.000 0.957 59 T CA -0.269 61.801 62.100 -0.050 0.000 1.002 59 T CB 0.628 69.473 68.868 -0.039 0.000 0.919 59 T HN 0.374 nan 8.240 nan 0.000 0.468 60 V N 4.590 124.451 119.914 -0.088 0.000 2.588 60 V HA 0.426 4.679 4.120 0.221 0.000 0.304 60 V C -0.375 175.628 176.094 -0.151 0.000 1.042 60 V CA -0.753 61.484 62.300 -0.105 0.000 0.877 60 V CB 2.307 34.083 31.823 -0.079 0.000 0.996 60 V HN 0.643 nan 8.190 nan 0.000 0.425 61 V N 6.226 126.025 119.914 -0.191 0.000 2.294 61 V HA 0.343 4.596 4.120 0.221 0.000 0.272 61 V C -0.236 175.780 176.094 -0.130 0.000 1.027 61 V CA -0.469 61.684 62.300 -0.245 0.000 0.823 61 V CB 1.273 32.801 31.823 -0.491 0.000 1.030 61 V HN 0.602 nan 8.190 nan 0.000 0.457 62 L N 5.607 126.781 121.223 -0.082 0.000 2.290 62 L HA 0.796 5.268 4.340 0.221 0.000 0.284 62 L C 0.269 177.227 176.870 0.147 0.000 1.078 62 L CA 0.261 55.113 54.840 0.019 0.000 0.815 62 L CB 0.767 42.811 42.059 -0.025 0.000 1.162 62 L HN 0.696 nan 8.230 nan 0.000 0.435 63 A N 5.429 128.335 122.820 0.143 0.000 2.498 63 A HA 0.846 5.298 4.320 0.221 0.000 0.298 63 A C -1.117 176.455 177.584 -0.021 0.000 1.075 63 A CA -0.776 51.324 52.037 0.106 0.000 0.714 63 A CB 1.396 20.403 19.000 0.012 0.000 1.299 63 A HN 0.614 nan 8.150 nan 0.000 0.407 64 K N 1.705 121.997 120.400 -0.180 0.000 2.578 64 K HA 0.420 4.872 4.320 0.221 0.000 0.250 64 K C -3.012 173.499 176.600 -0.148 0.000 0.955 64 K CA -1.696 54.398 56.287 -0.321 0.000 0.825 64 K CB 2.278 34.179 32.500 -0.997 0.000 1.151 64 K HN 0.327 nan 8.250 nan 0.000 0.432 65 P HA 0.027 nan 4.420 nan 0.000 0.265 65 P C 0.085 177.433 177.300 0.079 0.000 1.193 65 P CA 0.156 63.290 63.100 0.057 0.000 0.765 65 P CB 0.573 32.320 31.700 0.078 0.000 0.823 66 R N 2.516 123.035 120.500 0.030 0.000 2.334 66 R HA 0.239 4.712 4.340 0.221 0.000 0.216 66 R C 0.797 177.125 176.300 0.047 0.000 0.905 66 R CA -0.317 55.804 56.100 0.035 0.000 1.064 66 R CB 0.042 30.344 30.300 0.003 0.000 1.046 66 R HN 0.442 nan 8.270 nan 0.000 0.508 67 I N -0.456 120.138 120.570 0.040 0.000 2.918 67 I HA 0.141 4.443 4.170 0.221 0.000 0.316 67 I C -0.064 176.055 176.117 0.004 0.000 1.001 67 I CA -0.214 61.098 61.300 0.020 0.000 1.142 67 I CB 1.877 39.884 38.000 0.012 0.000 1.356 67 I HN -0.155 nan 8.210 nan 0.000 0.524 68 S N 3.329 119.014 115.700 -0.024 0.000 2.584 68 S HA 0.150 4.753 4.470 0.221 0.000 0.273 68 S C 0.975 175.534 174.600 -0.069 0.000 1.311 68 S CA -0.584 57.572 58.200 -0.074 0.000 1.034 68 S CB 1.248 64.400 63.200 -0.080 0.000 0.939 68 S HN 0.669 nan 8.310 nan 0.000 0.513 69 M N 3.974 123.510 119.600 -0.106 0.000 2.758 69 M HA -0.275 4.337 4.480 0.221 0.000 0.262 69 M C 1.644 177.930 176.300 -0.023 0.000 1.052 69 M CA 2.011 57.273 55.300 -0.063 0.000 1.059 69 M CB -1.497 31.074 32.600 -0.049 0.000 1.265 69 M HN 0.737 nan 8.290 nan 0.000 0.486 70 N N -0.117 118.566 118.700 -0.027 0.000 2.182 70 N HA -0.195 4.677 4.740 0.221 0.000 0.192 70 N C 0.952 176.459 175.510 -0.006 0.000 1.007 70 N CA 1.871 54.913 53.050 -0.012 0.000 0.873 70 N CB -0.173 38.303 38.487 -0.019 0.000 0.998 70 N HN 0.606 nan 8.380 nan 0.000 0.436 71 E N -1.590 118.603 120.200 -0.011 0.000 2.538 71 E HA 0.257 4.739 4.350 0.221 0.000 0.207 71 E C 1.198 177.796 176.600 -0.004 0.000 1.002 71 E CA -0.188 56.209 56.400 -0.005 0.000 0.952 71 E CB 0.472 30.170 29.700 -0.004 0.000 1.031 71 E HN 0.102 nan 8.360 nan 0.000 0.476 72 S N 0.723 116.420 115.700 -0.006 0.000 2.392 72 S HA -0.220 4.382 4.470 0.221 0.000 0.232 72 S C 2.101 176.693 174.600 -0.013 0.000 1.041 72 S CA 1.358 59.554 58.200 -0.006 0.000 1.026 72 S CB -0.491 62.705 63.200 -0.007 0.000 0.845 72 S HN 0.569 nan 8.310 nan 0.000 0.465 73 G N 1.698 110.490 108.800 -0.014 0.000 2.450 73 G HA2 -0.222 3.870 3.960 0.221 0.000 0.220 73 G HA3 -0.222 3.870 3.960 0.221 0.000 0.220 73 G C 1.377 176.271 174.900 -0.009 0.000 1.130 73 G CA 0.349 45.437 45.100 -0.019 0.000 0.760 73 G HN 0.416 nan 8.290 nan 0.000 0.557 74 R N -0.177 120.323 120.500 -0.001 0.000 2.285 74 R HA 0.014 4.486 4.340 0.221 0.000 0.213 74 R C 2.280 178.585 176.300 0.008 0.000 1.068 74 R CA 0.940 57.044 56.100 0.006 0.000 1.004 74 R CB -0.020 30.285 30.300 0.008 0.000 0.873 74 R HN 0.528 nan 8.270 nan 0.000 0.467 75 Q N -0.877 118.924 119.800 0.002 0.000 2.471 75 Q HA 0.070 4.542 4.340 0.221 0.000 0.241 75 Q C 2.049 178.045 176.000 -0.007 0.000 0.886 75 Q CA 0.182 55.987 55.803 0.004 0.000 0.953 75 Q CB 0.488 29.228 28.738 0.004 0.000 1.108 75 Q HN 0.036 nan 8.270 nan 0.000 0.575 76 V N 1.049 120.950 119.914 -0.021 0.000 2.407 76 V HA -0.178 4.074 4.120 0.221 0.000 0.248 76 V C 2.157 178.234 176.094 -0.027 0.000 1.055 76 V CA 2.175 64.452 62.300 -0.039 0.000 1.049 76 V CB -1.055 30.722 31.823 -0.076 0.000 0.662 76 V HN 0.498 nan 8.190 nan 0.000 0.455 77 G N 0.593 109.382 108.800 -0.018 0.000 2.484 77 G HA2 -0.177 3.916 3.960 0.221 0.000 0.215 77 G HA3 -0.177 3.916 3.960 0.221 0.000 0.215 77 G C -0.178 174.740 174.900 0.029 0.000 1.219 77 G CA 1.126 46.226 45.100 0.000 0.000 0.791 77 G HN 0.493 nan 8.290 nan 0.000 0.550 78 P HA -0.091 nan 4.420 nan 0.000 0.216 78 P C 2.028 179.388 177.300 0.099 0.000 1.153 78 P CA 0.577 63.719 63.100 0.070 0.000 0.858 78 P CB -0.095 31.643 31.700 0.062 0.000 0.789 79 L N -0.262 120.991 121.223 0.050 0.000 2.042 79 L HA -0.139 4.333 4.340 0.221 0.000 0.210 79 L C 2.193 179.158 176.870 0.159 0.000 1.076 79 L CA 2.131 56.989 54.840 0.030 0.000 0.749 79 L CB -1.593 40.437 42.059 -0.048 0.000 0.893 79 L HN -0.111 nan 8.230 nan 0.000 0.432 80 A N -1.060 121.826 122.820 0.110 0.000 1.930 80 A HA -0.230 4.223 4.320 0.221 0.000 0.217 80 A C 2.455 180.124 177.584 0.141 0.000 1.175 80 A CA 1.778 53.890 52.037 0.125 0.000 0.627 80 A CB -0.533 18.500 19.000 0.054 0.000 0.815 80 A HN 0.475 nan 8.150 nan 0.000 0.443 81 K N -1.559 118.910 120.400 0.115 0.000 2.057 81 K HA -0.114 4.338 4.320 0.221 0.000 0.206 81 K C 1.750 178.400 176.600 0.084 0.000 1.050 81 K CA 1.331 57.670 56.287 0.087 0.000 0.935 81 K CB -0.297 32.246 32.500 0.072 0.000 0.715 81 K HN 0.413 nan 8.250 nan 0.000 0.439 82 F N 0.360 120.280 119.950 -0.049 0.000 2.120 82 F HA -0.240 4.419 4.527 0.221 0.000 0.300 82 F C 1.134 176.759 175.800 -0.291 0.000 1.095 82 F CA 1.644 59.537 58.000 -0.179 0.000 1.249 82 F CB 0.002 38.858 39.000 -0.240 0.000 0.995 82 F HN 0.070 nan 8.300 nan 0.000 0.480 83 Y N -0.443 119.973 120.300 0.192 0.000 2.485 83 Y HA 0.248 4.930 4.550 0.220 0.000 0.260 83 Y C 1.241 177.157 175.900 0.027 0.000 1.173 83 Y CA 0.224 58.379 58.100 0.093 0.000 1.252 83 Y CB -0.154 38.388 38.460 0.138 0.000 1.123 83 Y HN -0.099 nan 8.280 nan 0.000 0.524 84 S N 0.182 115.948 115.700 0.111 0.000 3.682 84 S HA -0.141 4.462 4.470 0.221 0.000 0.354 84 S C -0.104 174.551 174.600 0.092 0.000 1.034 84 S CA 0.283 58.526 58.200 0.071 0.000 1.084 84 S CB -1.869 61.351 63.200 0.034 0.000 0.903 84 S HN 0.147 nan 8.310 nan 0.000 0.470 85 V N 3.417 123.402 119.914 0.118 0.000 2.432 85 V HA 0.319 4.571 4.120 0.221 0.000 0.271 85 V C -1.011 175.128 176.094 0.075 0.000 1.046 85 V CA -1.482 60.875 62.300 0.095 0.000 0.945 85 V CB 0.692 32.575 31.823 0.099 0.000 0.992 85 V HN 0.244 nan 8.190 nan 0.000 0.471 86 P HA 0.258 nan 4.420 nan 0.000 0.274 86 P C -2.387 174.963 177.300 0.084 0.000 1.231 86 P CA -1.808 61.332 63.100 0.068 0.000 0.790 86 P CB 0.879 32.615 31.700 0.061 0.000 0.951 87 P HA -0.203 nan 4.420 nan 0.000 0.216 87 P C 1.498 178.892 177.300 0.157 0.000 1.154 87 P CA 1.760 64.939 63.100 0.132 0.000 0.865 87 P CB -0.063 31.718 31.700 0.136 0.000 0.789 88 Q N -0.860 119.012 119.800 0.121 0.000 2.291 88 Q HA -0.116 4.357 4.340 0.221 0.000 0.206 88 Q C 1.596 177.739 176.000 0.239 0.000 0.976 88 Q CA 1.160 57.049 55.803 0.144 0.000 0.875 88 Q CB -0.628 28.175 28.738 0.110 0.000 0.927 88 Q HN 0.467 nan 8.270 nan 0.000 0.450 89 Q N -0.434 119.464 119.800 0.164 0.000 2.204 89 Q HA 0.246 4.719 4.340 0.221 0.000 0.209 89 Q C -0.466 175.607 176.000 0.120 0.000 0.861 89 Q CA -0.028 55.852 55.803 0.128 0.000 0.971 89 Q CB 0.697 29.480 28.738 0.074 0.000 1.095 89 Q HN 0.335 nan 8.270 nan 0.000 0.486 90 I N 0.922 121.597 120.570 0.175 0.000 2.404 90 I HA 0.328 4.630 4.170 0.221 0.000 0.293 90 I C -0.612 175.629 176.117 0.207 0.000 0.992 90 I CA -1.006 60.368 61.300 0.124 0.000 1.149 90 I CB 2.055 40.086 38.000 0.052 0.000 1.315 90 I HN -0.247 nan 8.210 nan 0.000 0.446 91 V N 6.939 126.932 119.914 0.132 0.000 2.483 91 V HA 0.399 4.652 4.120 0.221 0.000 0.297 91 V C -0.273 175.894 176.094 0.120 0.000 1.027 91 V CA -0.688 61.713 62.300 0.169 0.000 0.855 91 V CB 2.075 33.954 31.823 0.094 0.000 0.995 91 V HN 0.376 nan 8.190 nan 0.000 0.424 92 V N 6.293 126.317 119.914 0.184 0.000 2.417 92 V HA 0.523 4.775 4.120 0.221 0.000 0.291 92 V C -0.187 176.010 176.094 0.171 0.000 1.024 92 V CA -0.421 61.965 62.300 0.143 0.000 0.861 92 V CB 1.820 33.732 31.823 0.148 0.000 0.985 92 V HN 0.708 nan 8.190 nan 0.000 0.436 93 I N 6.102 126.733 120.570 0.102 0.000 2.336 93 I HA 0.606 4.908 4.170 0.221 0.000 0.292 93 I C -0.181 175.968 176.117 0.053 0.000 0.991 93 I CA -0.181 61.146 61.300 0.045 0.000 1.227 93 I CB 0.945 38.971 38.000 0.043 0.000 1.366 93 I HN 0.937 nan 8.210 nan 0.000 0.466 94 H N 2.839 121.880 119.070 -0.049 0.000 3.037 94 H HA 0.435 5.112 4.556 0.200 0.000 0.355 94 H C -1.682 173.656 175.328 0.016 0.000 1.263 94 H CA -1.281 54.699 56.048 -0.114 0.000 1.129 94 H CB 0.832 30.328 29.762 -0.443 0.000 1.861 94 H HN 0.498 nan 8.280 nan 0.000 0.546 95 D N 0.623 121.159 120.400 0.227 0.000 2.372 95 D HA 0.256 5.028 4.640 0.221 0.000 0.243 95 D C -0.395 176.127 176.300 0.371 0.000 1.121 95 D CA -0.342 53.810 54.000 0.252 0.000 0.898 95 D CB 2.114 43.085 40.800 0.284 0.000 1.202 95 D HN 0.611 nan 8.370 nan 0.000 0.428 96 E N 1.192 121.545 120.200 0.255 0.000 2.246 96 E HA 0.256 4.738 4.350 0.221 0.000 0.266 96 E C -0.080 176.660 176.600 0.234 0.000 0.880 96 E CA -0.642 55.918 56.400 0.267 0.000 0.762 96 E CB 1.515 31.312 29.700 0.162 0.000 1.180 96 E HN 0.453 nan 8.360 nan 0.000 0.416 97 L N 2.449 123.811 121.223 0.232 0.000 2.131 97 L HA 0.053 4.526 4.340 0.221 0.000 0.206 97 L C 0.692 177.648 176.870 0.143 0.000 1.087 97 L CA 0.619 55.582 54.840 0.205 0.000 0.767 97 L CB 0.077 42.244 42.059 0.180 0.000 0.917 97 L HN 0.536 nan 8.230 nan 0.000 0.441 98 D N 0.403 120.875 120.400 0.121 0.000 2.358 98 D HA 0.158 4.931 4.640 0.221 0.000 0.241 98 D C 0.213 176.552 176.300 0.066 0.000 1.094 98 D CA 0.822 54.870 54.000 0.080 0.000 0.907 98 D CB 0.100 40.943 40.800 0.072 0.000 0.893 98 D HN 0.252 nan 8.370 nan 0.000 0.528 99 I N 0.065 120.685 120.570 0.085 0.000 2.722 99 I HA 0.095 4.397 4.170 0.221 0.000 0.295 99 I C -0.107 176.066 176.117 0.093 0.000 1.161 99 I CA -1.080 60.257 61.300 0.062 0.000 1.032 99 I CB 2.606 40.631 38.000 0.042 0.000 1.244 99 I HN -0.373 nan 8.210 nan 0.000 0.421 100 D N 2.795 123.241 120.400 0.077 0.000 2.364 100 D HA 0.028 4.801 4.640 0.221 0.000 0.236 100 D C -0.393 176.008 176.300 0.169 0.000 1.221 100 D CA 0.305 54.380 54.000 0.125 0.000 0.891 100 D CB 0.515 41.369 40.800 0.091 0.000 1.190 100 D HN 0.175 nan 8.370 nan 0.000 0.449 101 F N 0.472 120.473 119.950 0.084 0.000 2.578 101 F HA 0.289 4.937 4.527 0.201 0.000 0.376 101 F C 1.579 177.414 175.800 0.057 0.000 1.085 101 F CA 1.116 59.175 58.000 0.099 0.000 1.260 101 F CB 0.239 39.312 39.000 0.122 0.000 1.095 101 F HN 0.497 nan 8.300 nan 0.000 0.573 102 G N 4.275 112.684 108.800 -0.652 0.000 2.205 102 G HA2 -0.325 3.768 3.960 0.221 0.000 0.261 102 G HA3 -0.325 3.768 3.960 0.221 0.000 0.261 102 G C 0.524 175.306 174.900 -0.196 0.000 0.980 102 G CA 0.117 44.928 45.100 -0.481 0.000 0.632 102 G HN 0.752 nan 8.290 nan 0.000 0.533 103 R N 0.013 120.446 120.500 -0.111 0.000 2.357 103 R HA 0.704 5.176 4.340 0.221 0.000 0.296 103 R C 0.158 176.426 176.300 -0.053 0.000 1.052 103 R CA -0.215 55.854 56.100 -0.052 0.000 0.988 103 R CB 0.562 30.850 30.300 -0.020 0.000 1.025 103 R HN 0.304 nan 8.270 nan 0.000 0.469 104 I N 3.464 124.016 120.570 -0.030 0.000 2.465 104 I HA 0.479 4.782 4.170 0.221 0.000 0.291 104 I C -0.170 175.965 176.117 0.031 0.000 1.014 104 I CA -0.865 60.427 61.300 -0.013 0.000 1.093 104 I CB 1.653 39.649 38.000 -0.006 0.000 1.267 104 I HN 0.358 nan 8.210 nan 0.000 0.431 105 R N 6.212 126.731 120.500 0.032 0.000 2.686 105 R HA 0.679 5.152 4.340 0.221 0.000 0.283 105 R C -1.381 175.033 176.300 0.189 0.000 0.978 105 R CA -0.953 55.218 56.100 0.120 0.000 0.897 105 R CB 2.684 32.932 30.300 -0.087 0.000 1.192 105 R HN 0.530 nan 8.270 nan 0.000 0.457 106 L N 1.875 123.304 121.223 0.344 0.000 2.307 106 L HA 0.581 5.053 4.340 0.221 0.000 0.284 106 L C 0.016 176.997 176.870 0.184 0.000 1.023 106 L CA -0.555 54.394 54.840 0.181 0.000 0.810 106 L CB 1.616 43.735 42.059 0.099 0.000 1.231 106 L HN 0.403 nan 8.230 nan 0.000 0.423 107 K N 2.837 123.327 120.400 0.149 0.000 2.508 107 K HA 0.608 5.060 4.320 0.221 0.000 0.260 107 K C -1.969 174.671 176.600 0.067 0.000 0.949 107 K CA -0.815 55.537 56.287 0.109 0.000 0.834 107 K CB 2.612 35.161 32.500 0.082 0.000 1.365 107 K HN 0.390 nan 8.250 nan 0.000 0.437 108 L N 3.421 124.632 121.223 -0.020 0.000 2.298 108 L HA 0.616 5.089 4.340 0.221 0.000 0.284 108 L C 0.167 176.917 176.870 -0.200 0.000 1.013 108 L CA 1.150 55.870 54.840 -0.200 0.000 0.824 108 L CB 0.964 42.876 42.059 -0.245 0.000 1.221 108 L HN 0.927 nan 8.230 nan 0.000 0.418 109 G N 3.150 111.766 108.800 -0.307 0.000 2.601 109 G HA2 0.320 4.413 3.960 0.221 0.000 0.252 109 G HA3 0.320 4.413 3.960 0.221 0.000 0.252 109 G C 0.414 175.181 174.900 -0.222 0.000 1.294 109 G CA -0.228 44.683 45.100 -0.316 0.000 0.912 109 G HN 2.359 nan 8.290 nan 0.000 0.574 110 G N -2.156 106.544 108.800 -0.166 0.000 2.728 110 G HA2 0.495 4.587 3.960 0.221 0.000 0.294 110 G HA3 0.495 4.587 3.960 0.221 0.000 0.294 110 G C 1.152 175.993 174.900 -0.098 0.000 1.342 110 G CA 0.705 45.745 45.100 -0.100 0.000 0.866 110 G HN 2.614 nan 8.290 nan 0.000 0.534 111 G N -0.624 108.146 108.800 -0.049 0.000 2.614 111 G HA2 0.485 4.578 3.960 0.221 0.000 0.239 111 G HA3 0.485 4.578 3.960 0.221 0.000 0.239 111 G C 0.869 175.748 174.900 -0.035 0.000 1.240 111 G CA 0.743 45.824 45.100 -0.032 0.000 0.842 111 G HN 1.126 nan 8.290 nan 0.000 0.584 112 E N 1.380 121.568 120.200 -0.020 0.000 2.451 112 E HA 0.235 4.718 4.350 0.221 0.000 0.194 112 E C 1.429 178.043 176.600 0.023 0.000 1.027 112 E CA 0.261 56.647 56.400 -0.023 0.000 0.914 112 E CB -0.112 29.585 29.700 -0.004 0.000 1.054 112 E HN 1.005 nan 8.360 nan 0.000 0.461 113 G N 1.616 110.440 108.800 0.041 0.000 2.611 113 G HA2 -0.388 3.704 3.960 0.221 0.000 0.301 113 G HA3 -0.388 3.704 3.960 0.221 0.000 0.301 113 G C 0.781 175.724 174.900 0.071 0.000 1.233 113 G CA 0.133 45.275 45.100 0.069 0.000 0.993 113 G HN 0.526 nan 8.290 nan 0.000 0.553 114 G N -0.813 108.044 108.800 0.095 0.000 3.337 114 G HA2 0.354 4.446 3.960 0.221 0.000 0.246 114 G HA3 0.354 4.446 3.960 0.221 0.000 0.246 114 G C 0.491 175.440 174.900 0.081 0.000 1.131 114 G CA 0.649 45.791 45.100 0.070 0.000 0.773 114 G HN 0.835 nan 8.290 nan 0.000 0.544 115 H N 1.798 120.898 119.070 0.051 0.000 2.944 115 H HA 0.020 4.712 4.556 0.227 0.000 0.278 115 H C 1.504 176.857 175.328 0.042 0.000 1.083 115 H CA 0.271 56.363 56.048 0.072 0.000 1.479 115 H CB 0.718 30.453 29.762 -0.045 0.000 1.486 115 H HN 0.428 nan 8.280 nan 0.000 0.493 116 N N 2.463 121.175 118.700 0.020 0.000 2.381 116 N HA -0.089 4.784 4.740 0.221 0.000 0.182 116 N C 1.944 177.529 175.510 0.125 0.000 1.025 116 N CA 0.999 54.084 53.050 0.059 0.000 0.888 116 N CB -0.032 38.457 38.487 0.003 0.000 0.965 116 N HN 0.501 nan 8.380 nan 0.000 0.438 117 G N 0.659 109.616 108.800 0.262 0.000 2.394 117 G HA2 -0.071 4.022 3.960 0.221 0.000 0.215 117 G HA3 -0.071 4.022 3.960 0.221 0.000 0.215 117 G C 1.453 176.436 174.900 0.138 0.000 1.165 117 G CA 0.347 45.572 45.100 0.208 0.000 0.784 117 G HN 0.276 nan 8.290 nan 0.000 0.535 118 L N -0.405 120.917 121.223 0.165 0.000 2.083 118 L HA -0.017 4.456 4.340 0.221 0.000 0.209 118 L C 3.018 179.961 176.870 0.122 0.000 1.083 118 L CA 0.959 55.826 54.840 0.045 0.000 0.752 118 L CB -0.248 41.755 42.059 -0.093 0.000 0.899 118 L HN 0.172 nan 8.230 nan 0.000 0.433 119 R N -0.563 120.002 120.500 0.108 0.000 2.080 119 R HA -0.208 4.264 4.340 0.221 0.000 0.236 119 R C 2.654 178.998 176.300 0.074 0.000 1.137 119 R CA 1.936 58.087 56.100 0.085 0.000 0.943 119 R CB -0.414 29.925 30.300 0.066 0.000 0.846 119 R HN 0.190 nan 8.270 nan 0.000 0.431 120 S N -0.713 115.021 115.700 0.058 0.000 2.359 120 S HA -0.120 4.483 4.470 0.221 0.000 0.224 120 S C 1.921 176.532 174.600 0.018 0.000 1.035 120 S CA 1.545 59.765 58.200 0.033 0.000 1.018 120 S CB -0.286 62.927 63.200 0.021 0.000 0.876 120 S HN 0.203 nan 8.310 nan 0.000 0.448 121 V N 2.243 122.155 119.914 -0.003 0.000 2.255 121 V HA -0.186 4.067 4.120 0.221 0.000 0.247 121 V C 2.893 178.969 176.094 -0.030 0.000 1.051 121 V CA 1.963 64.210 62.300 -0.087 0.000 1.018 121 V CB -1.443 30.236 31.823 -0.239 0.000 0.641 121 V HN 0.632 nan 8.190 nan 0.000 0.445 122 A N -0.733 122.173 122.820 0.143 0.000 1.940 122 A HA -0.257 4.195 4.320 0.221 0.000 0.219 122 A C 2.549 180.214 177.584 0.135 0.000 1.176 122 A CA 2.318 54.528 52.037 0.287 0.000 0.631 122 A CB -0.812 18.381 19.000 0.322 0.000 0.814 122 A HN 0.507 nan 8.150 nan 0.000 0.446 123 S N -0.740 115.011 115.700 0.085 0.000 2.423 123 S HA 0.045 4.648 4.470 0.221 0.000 0.231 123 S C 2.002 176.626 174.600 0.040 0.000 1.014 123 S CA 1.410 59.642 58.200 0.055 0.000 0.965 123 S CB -0.368 62.856 63.200 0.041 0.000 0.785 123 S HN 0.773 nan 8.310 nan 0.000 0.495 124 A N 0.968 123.805 122.820 0.028 0.000 1.903 124 A HA 0.276 4.729 4.320 0.221 0.000 0.213 124 A C 2.074 179.670 177.584 0.020 0.000 1.185 124 A CA 0.739 52.785 52.037 0.015 0.000 0.628 124 A CB -0.524 18.473 19.000 -0.004 0.000 0.830 124 A HN 0.545 nan 8.150 nan 0.000 0.446 125 L N -1.325 119.912 121.223 0.024 0.000 2.240 125 L HA 0.109 4.581 4.340 0.221 0.000 0.211 125 L C 1.848 178.755 176.870 0.061 0.000 1.106 125 L CA 0.785 55.649 54.840 0.039 0.000 0.793 125 L CB -0.290 41.796 42.059 0.044 0.000 0.927 125 L HN 0.592 nan 8.230 nan 0.000 0.446 126 G N -0.055 108.786 108.800 0.068 0.000 2.141 126 G HA2 -0.264 3.828 3.960 0.221 0.000 0.242 126 G HA3 -0.264 3.828 3.960 0.221 0.000 0.242 126 G C 0.313 175.254 174.900 0.070 0.000 0.982 126 G CA 0.333 45.468 45.100 0.059 0.000 0.662 126 G HN 0.389 nan 8.290 nan 0.000 0.527 127 T N -1.760 112.859 114.554 0.110 0.000 2.840 127 T HA 0.590 5.073 4.350 0.221 0.000 0.317 127 T C 0.418 175.217 174.700 0.165 0.000 1.401 127 T CA -0.012 62.151 62.100 0.105 0.000 1.028 127 T CB 1.208 70.132 68.868 0.093 0.000 1.317 127 T HN 0.082 nan 8.240 nan 0.000 0.495 128 K N 1.664 122.070 120.400 0.011 0.000 2.358 128 K HA 0.223 4.676 4.320 0.221 0.000 0.197 128 K C 0.261 176.569 176.600 -0.488 0.000 1.025 128 K CA -0.166 55.988 56.287 -0.222 0.000 1.104 128 K CB 0.109 32.493 32.500 -0.194 0.000 0.855 128 K HN 0.302 nan 8.250 nan 0.000 0.531 129 N N 1.923 120.513 118.700 -0.183 0.000 3.193 129 N HA 0.062 4.935 4.740 0.221 0.000 0.312 129 N C -1.309 174.149 175.510 -0.087 0.000 1.261 129 N CA 0.074 53.021 53.050 -0.172 0.000 1.208 129 N CB -0.221 38.227 38.487 -0.066 0.000 1.471 129 N HN 0.108 nan 8.380 nan 0.000 0.548 130 F N -2.630 117.262 119.950 -0.096 0.000 2.603 130 F HA 0.541 5.197 4.527 0.214 0.000 0.317 130 F C 0.061 175.788 175.800 -0.121 0.000 1.066 130 F CA -1.554 56.395 58.000 -0.087 0.000 0.941 130 F CB 0.724 39.725 39.000 0.001 0.000 1.291 130 F HN -0.020 nan 8.300 nan 0.000 0.472 131 H N 0.346 119.570 119.070 0.257 0.000 2.652 131 H HA 0.654 5.342 4.556 0.219 0.000 0.349 131 H C -0.784 174.685 175.328 0.235 0.000 1.099 131 H CA -0.070 56.074 56.048 0.161 0.000 1.417 131 H CB 0.763 30.591 29.762 0.110 0.000 1.457 131 H HN 0.435 nan 8.280 nan 0.000 0.568 132 R N 1.286 121.952 120.500 0.276 0.000 2.621 132 R HA 0.440 4.912 4.340 0.221 0.000 0.292 132 R C -1.336 175.048 176.300 0.140 0.000 0.969 132 R CA -0.813 55.446 56.100 0.265 0.000 0.887 132 R CB 1.692 32.191 30.300 0.332 0.000 1.180 132 R HN 0.334 nan 8.270 nan 0.000 0.450 133 V N 4.205 124.150 119.914 0.052 0.000 2.277 133 V HA 0.359 4.611 4.120 0.221 0.000 0.269 133 V C -0.108 175.856 176.094 -0.216 0.000 1.036 133 V CA -0.700 61.584 62.300 -0.027 0.000 0.821 133 V CB 0.615 32.434 31.823 -0.008 0.000 1.052 133 V HN 0.566 nan 8.190 nan 0.000 0.462 134 R N 5.407 125.771 120.500 -0.225 0.000 2.216 134 R HA 0.565 5.038 4.340 0.221 0.000 0.332 134 R C -0.629 175.562 176.300 -0.181 0.000 1.056 134 R CA -0.192 55.680 56.100 -0.381 0.000 0.901 134 R CB 0.986 31.186 30.300 -0.167 0.000 1.039 134 R HN 0.571 nan 8.270 nan 0.000 0.456 135 I N 2.413 122.880 120.570 -0.172 0.000 2.307 135 I HA 0.224 4.526 4.170 0.221 0.000 0.289 135 I C 0.949 177.074 176.117 0.012 0.000 1.021 135 I CA -0.642 60.620 61.300 -0.063 0.000 1.224 135 I CB 1.607 39.585 38.000 -0.037 0.000 1.376 135 I HN 0.691 nan 8.210 nan 0.000 0.470 136 G N 4.718 113.524 108.800 0.009 0.000 2.340 136 G HA2 0.311 4.404 3.960 0.221 0.000 0.245 136 G HA3 0.311 4.404 3.960 0.221 0.000 0.245 136 G C 0.844 175.857 174.900 0.189 0.000 1.294 136 G CA -0.280 44.871 45.100 0.085 0.000 0.896 136 G HN 0.655 nan 8.290 nan 0.000 0.522 137 V N 0.400 120.504 119.914 0.316 0.000 3.604 137 V HA 0.657 4.909 4.120 0.221 0.000 0.277 137 V C 1.177 177.575 176.094 0.507 0.000 1.399 137 V CA 0.564 63.172 62.300 0.515 0.000 1.034 137 V CB -0.793 31.265 31.823 0.391 0.000 0.824 137 V HN 2.040 nan 8.190 nan 0.000 0.439 138 G N 1.021 110.033 108.800 0.352 0.000 2.746 138 G HA2 -0.145 3.947 3.960 0.221 0.000 0.685 138 G HA3 -0.145 3.947 3.960 0.221 0.000 0.685 138 G C -0.473 174.539 174.900 0.186 0.000 1.350 138 G CA -0.288 44.964 45.100 0.254 0.000 0.837 138 G HN 0.625 nan 8.290 nan 0.000 0.564 139 R N 0.462 120.987 120.500 0.042 0.000 2.560 139 R HA 0.493 4.966 4.340 0.221 0.000 0.270 139 R C -2.028 174.084 176.300 -0.314 0.000 1.074 139 R CA -1.240 54.810 56.100 -0.084 0.000 1.140 139 R CB 0.354 30.616 30.300 -0.064 0.000 1.073 139 R HN 0.357 nan 8.270 nan 0.000 0.527 140 P HA 0.098 nan 4.420 nan 0.000 0.271 140 P C -2.337 174.722 177.300 -0.401 0.000 1.216 140 P CA -1.034 61.659 63.100 -0.679 0.000 0.776 140 P CB 0.173 31.567 31.700 -0.509 0.000 0.881 141 P HA -0.011 nan 4.420 nan 0.000 0.248 141 P C 1.286 178.493 177.300 -0.156 0.000 1.254 141 P CA 1.199 64.170 63.100 -0.215 0.000 1.252 141 P CB -0.596 31.010 31.700 -0.156 0.000 1.465 142 G N 3.337 112.059 108.800 -0.131 0.000 3.051 142 G HA2 -0.415 3.677 3.960 0.221 0.000 0.233 142 G HA3 -0.415 3.677 3.960 0.221 0.000 0.233 142 G C 1.351 176.204 174.900 -0.078 0.000 1.113 142 G CA 1.436 46.481 45.100 -0.092 0.000 0.906 142 G HN 0.538 nan 8.290 nan 0.000 0.610 143 R N -0.668 119.785 120.500 -0.077 0.000 2.495 143 R HA 0.252 4.725 4.340 0.221 0.000 0.299 143 R C 0.746 177.014 176.300 -0.053 0.000 0.902 143 R CA 0.413 56.479 56.100 -0.056 0.000 1.103 143 R CB 0.294 30.570 30.300 -0.041 0.000 1.750 143 R HN 0.314 nan 8.270 nan 0.000 0.480 144 K N 1.415 121.774 120.400 -0.067 0.000 2.401 144 K HA -0.021 4.431 4.320 0.221 0.000 0.278 144 K C -0.701 175.872 176.600 -0.046 0.000 1.018 144 K CA -0.051 56.209 56.287 -0.044 0.000 0.981 144 K CB 0.578 33.055 32.500 -0.038 0.000 0.933 144 K HN 0.033 nan 8.250 nan 0.000 0.477 145 D N 4.445 124.838 120.400 -0.012 0.000 2.341 145 D HA 0.064 4.836 4.640 0.221 0.000 0.245 145 D C -1.697 174.622 176.300 0.032 0.000 1.106 145 D CA -2.014 51.982 54.000 -0.006 0.000 0.905 145 D CB 1.398 42.193 40.800 -0.008 0.000 1.202 145 D HN 0.310 nan 8.370 nan 0.000 0.426 146 P HA -0.205 nan 4.420 nan 0.000 0.214 146 P C 0.973 178.303 177.300 0.051 0.000 1.169 146 P CA 2.358 65.504 63.100 0.076 0.000 0.908 146 P CB -0.009 31.715 31.700 0.039 0.000 0.791 147 A N -0.328 122.471 122.820 -0.034 0.000 1.892 147 A HA -0.226 4.226 4.320 0.221 0.000 0.218 147 A C 2.358 179.874 177.584 -0.112 0.000 1.188 147 A CA 2.754 54.714 52.037 -0.127 0.000 0.631 147 A CB -1.688 17.245 19.000 -0.112 0.000 0.822 147 A HN 0.228 nan 8.150 nan 0.000 0.447 148 A N -1.527 121.272 122.820 -0.036 0.000 1.930 148 A HA 0.016 4.469 4.320 0.221 0.000 0.217 148 A C 2.020 179.605 177.584 0.002 0.000 1.175 148 A CA 1.571 53.594 52.037 -0.023 0.000 0.627 148 A CB -0.696 18.306 19.000 0.004 0.000 0.815 148 A HN 0.716 nan 8.150 nan 0.000 0.443 149 F N 1.519 121.408 119.950 -0.102 0.000 2.095 149 F HA -0.213 4.327 4.527 0.022 0.000 0.298 149 F C 2.222 177.945 175.800 -0.128 0.000 1.104 149 F CA 2.269 60.210 58.000 -0.098 0.000 1.232 149 F CB -0.506 38.450 39.000 -0.074 0.000 0.987 149 F HN 0.135 nan 8.300 nan 0.000 0.475 150 V N -1.115 118.601 119.914 -0.331 0.000 3.141 150 V HA -0.096 4.157 4.120 0.221 0.000 0.265 150 V C 1.791 177.668 176.094 -0.362 0.000 1.126 150 V CA 1.497 63.529 62.300 -0.447 0.000 1.141 150 V CB -1.121 30.519 31.823 -0.304 0.000 0.743 150 V HN 0.398 nan 8.190 nan 0.000 0.492 151 L N 0.004 121.062 121.223 -0.275 0.000 2.592 151 L HA 0.332 4.804 4.340 0.221 0.000 0.227 151 L C 1.127 177.914 176.870 -0.137 0.000 1.127 151 L CA 0.292 55.044 54.840 -0.146 0.000 0.884 151 L CB -0.125 41.886 42.059 -0.079 0.000 1.065 151 L HN 0.415 nan 8.230 nan 0.000 0.457 152 E N -0.402 119.657 120.200 -0.235 0.000 2.254 152 E HA 0.224 4.707 4.350 0.221 0.000 0.261 152 E C -0.406 176.025 176.600 -0.282 0.000 1.051 152 E CA -0.841 55.435 56.400 -0.206 0.000 0.902 152 E CB 0.809 30.407 29.700 -0.170 0.000 1.168 152 E HN 0.060 nan 8.360 nan 0.000 0.423 153 N N 0.099 118.683 118.700 -0.192 0.000 2.379 153 N HA 0.224 5.096 4.740 0.221 0.000 0.260 153 N C -0.689 174.683 175.510 -0.230 0.000 1.254 153 N CA -0.121 52.824 53.050 -0.175 0.000 0.958 153 N CB 0.206 38.674 38.487 -0.032 0.000 1.208 153 N HN 0.234 nan 8.380 nan 0.000 0.532 154 F N 0.050 119.974 119.950 -0.043 0.000 2.429 154 F HA 0.108 4.778 4.527 0.239 0.000 0.348 154 F C 1.616 177.389 175.800 -0.045 0.000 1.109 154 F CA -0.572 57.399 58.000 -0.049 0.000 1.232 154 F CB 0.350 39.356 39.000 0.009 0.000 1.157 154 F HN 0.314 nan 8.300 nan 0.000 0.564 155 T N -1.194 113.435 114.554 0.125 0.000 2.855 155 T HA 0.037 4.519 4.350 0.221 0.000 0.314 155 T C 1.267 176.008 174.700 0.067 0.000 1.077 155 T CA -0.250 61.886 62.100 0.059 0.000 1.095 155 T CB 0.931 69.809 68.868 0.016 0.000 0.987 155 T HN 0.706 nan 8.240 nan 0.000 0.546 156 S N 1.447 117.174 115.700 0.044 0.000 2.419 156 S HA -0.107 4.496 4.470 0.221 0.000 0.235 156 S C 2.326 176.941 174.600 0.025 0.000 1.019 156 S CA 0.566 58.789 58.200 0.040 0.000 0.982 156 S CB -1.025 62.192 63.200 0.028 0.000 0.789 156 S HN 1.038 nan 8.310 nan 0.000 0.490 157 A N 1.716 124.540 122.820 0.007 0.000 1.969 157 A HA -0.050 4.403 4.320 0.221 0.000 0.218 157 A C 2.148 179.724 177.584 -0.013 0.000 1.169 157 A CA 1.392 53.426 52.037 -0.004 0.000 0.635 157 A CB -0.488 18.500 19.000 -0.020 0.000 0.810 157 A HN 0.648 nan 8.150 nan 0.000 0.445 158 E N -0.886 119.281 120.200 -0.055 0.000 2.060 158 E HA -0.078 4.404 4.350 0.221 0.000 0.189 158 E C 2.225 178.834 176.600 0.016 0.000 0.974 158 E CA 0.605 56.942 56.400 -0.105 0.000 0.808 158 E CB -0.126 29.436 29.700 -0.231 0.000 0.768 158 E HN 0.457 nan 8.360 nan 0.000 0.453 159 R N 0.676 121.193 120.500 0.029 0.000 2.153 159 R HA -0.241 4.232 4.340 0.221 0.000 0.252 159 R C 2.161 178.458 176.300 -0.006 0.000 1.158 159 R CA 1.615 57.722 56.100 0.012 0.000 0.975 159 R CB -0.320 30.019 30.300 0.065 0.000 0.871 159 R HN 0.180 nan 8.270 nan 0.000 0.450 160 A N 0.384 123.215 122.820 0.018 0.000 1.930 160 A HA -0.153 4.300 4.320 0.221 0.000 0.217 160 A C 1.699 179.292 177.584 0.015 0.000 1.175 160 A CA 1.460 53.508 52.037 0.018 0.000 0.627 160 A CB -0.239 18.777 19.000 0.026 0.000 0.815 160 A HN 0.396 nan 8.150 nan 0.000 0.443 161 E N -0.369 119.859 120.200 0.046 0.000 2.442 161 E HA 0.021 4.503 4.350 0.221 0.000 0.195 161 E C 1.738 178.306 176.600 -0.054 0.000 1.030 161 E CA 0.402 56.821 56.400 0.032 0.000 0.869 161 E CB -0.044 29.730 29.700 0.122 0.000 0.857 161 E HN 0.364 nan 8.360 nan 0.000 0.505 162 V N 1.913 121.768 119.914 -0.099 0.000 2.282 162 V HA -0.220 4.032 4.120 0.221 0.000 0.249 162 V C -0.749 175.262 176.094 -0.139 0.000 1.057 162 V CA 2.128 64.291 62.300 -0.228 0.000 1.032 162 V CB -1.143 30.444 31.823 -0.392 0.000 0.645 162 V HN 0.194 nan 8.190 nan 0.000 0.447 163 P HA -0.119 nan 4.420 nan 0.000 0.216 163 P C 1.789 179.061 177.300 -0.047 0.000 1.150 163 P CA 1.710 64.783 63.100 -0.045 0.000 0.837 163 P CB -0.160 31.526 31.700 -0.023 0.000 0.786 164 T N -0.592 113.929 114.554 -0.054 0.000 2.737 164 T HA -0.069 4.414 4.350 0.221 0.000 0.265 164 T C 1.764 176.421 174.700 -0.073 0.000 1.038 164 T CA 0.988 63.057 62.100 -0.051 0.000 1.144 164 T CB -0.881 67.961 68.868 -0.044 0.000 0.866 164 T HN 0.057 nan 8.240 nan 0.000 0.434 165 I N 1.058 121.558 120.570 -0.117 0.000 2.194 165 I HA -0.184 4.118 4.170 0.221 0.000 0.246 165 I C 2.439 178.496 176.117 -0.101 0.000 1.093 165 I CA 1.055 62.263 61.300 -0.152 0.000 1.355 165 I CB -0.525 37.310 38.000 -0.276 0.000 1.046 165 I HN 0.103 nan 8.210 nan 0.000 0.413 166 V N 0.511 120.377 119.914 -0.079 0.000 2.358 166 V HA -0.217 4.035 4.120 0.221 0.000 0.246 166 V C 2.498 178.578 176.094 -0.023 0.000 1.047 166 V CA 1.662 63.940 62.300 -0.037 0.000 1.035 166 V CB -0.610 31.204 31.823 -0.014 0.000 0.658 166 V HN 0.397 nan 8.190 nan 0.000 0.452 167 E N 0.021 120.205 120.200 -0.026 0.000 2.051 167 E HA -0.251 4.231 4.350 0.221 0.000 0.192 167 E C 2.275 178.863 176.600 -0.021 0.000 0.991 167 E CA 1.333 57.722 56.400 -0.018 0.000 0.799 167 E CB -0.288 29.401 29.700 -0.018 0.000 0.748 167 E HN 0.683 nan 8.360 nan 0.000 0.449 168 Q N 0.233 120.014 119.800 -0.031 0.000 2.096 168 Q HA -0.119 4.353 4.340 0.221 0.000 0.204 168 Q C 2.164 178.149 176.000 -0.025 0.000 0.982 168 Q CA 1.492 57.278 55.803 -0.029 0.000 0.850 168 Q CB -0.190 28.524 28.738 -0.041 0.000 0.901 168 Q HN 0.234 nan 8.270 nan 0.000 0.422 169 A N 0.961 123.764 122.820 -0.029 0.000 1.898 169 A HA -0.103 4.349 4.320 0.221 0.000 0.216 169 A C 2.282 179.860 177.584 -0.010 0.000 1.181 169 A CA 1.511 53.535 52.037 -0.021 0.000 0.620 169 A CB -0.717 18.269 19.000 -0.024 0.000 0.819 169 A HN 0.402 nan 8.150 nan 0.000 0.442 170 A N -0.073 122.742 122.820 -0.007 0.000 1.933 170 A HA -0.169 4.284 4.320 0.221 0.000 0.218 170 A C 1.757 179.335 177.584 -0.009 0.000 1.175 170 A CA 1.882 53.918 52.037 -0.002 0.000 0.628 170 A CB -0.499 18.501 19.000 0.001 0.000 0.814 170 A HN 0.449 nan 8.150 nan 0.000 0.444 171 D N -0.042 120.351 120.400 -0.012 0.000 2.149 171 D HA 0.014 4.786 4.640 0.221 0.000 0.201 171 D C 2.203 178.493 176.300 -0.016 0.000 0.972 171 D CA 1.404 55.395 54.000 -0.015 0.000 0.835 171 D CB -0.377 40.414 40.800 -0.015 0.000 0.966 171 D HN 0.409 nan 8.370 nan 0.000 0.476 172 A N 0.168 122.980 122.820 -0.014 0.000 1.969 172 A HA -0.122 4.331 4.320 0.221 0.000 0.218 172 A C 2.306 179.880 177.584 -0.017 0.000 1.169 172 A CA 1.697 53.726 52.037 -0.013 0.000 0.635 172 A CB -0.672 18.327 19.000 -0.002 0.000 0.810 172 A HN 0.178 nan 8.150 nan 0.000 0.445 173 T N -0.012 114.534 114.554 -0.014 0.000 2.777 173 T HA -0.105 4.378 4.350 0.221 0.000 0.266 173 T C 1.732 176.415 174.700 -0.028 0.000 1.040 173 T CA 1.541 63.631 62.100 -0.017 0.000 1.141 173 T CB -0.215 68.650 68.868 -0.006 0.000 0.868 173 T HN 0.646 nan 8.240 nan 0.000 0.444 174 E N 0.530 120.714 120.200 -0.026 0.000 2.150 174 E HA -0.065 4.418 4.350 0.221 0.000 0.193 174 E C 2.091 178.669 176.600 -0.036 0.000 0.985 174 E CA 0.577 56.959 56.400 -0.031 0.000 0.814 174 E CB -0.184 29.501 29.700 -0.026 0.000 0.752 174 E HN 0.214 nan 8.360 nan 0.000 0.466 175 L N 0.941 122.143 121.223 -0.034 0.000 2.056 175 L HA -0.134 4.339 4.340 0.221 0.000 0.207 175 L C 2.213 179.052 176.870 -0.052 0.000 1.078 175 L CA 1.155 55.972 54.840 -0.038 0.000 0.749 175 L CB -0.387 41.652 42.059 -0.034 0.000 0.901 175 L HN 0.125 nan 8.230 nan 0.000 0.433 176 L N -0.623 120.564 121.223 -0.059 0.000 2.017 176 L HA -0.202 4.270 4.340 0.221 0.000 0.208 176 L C 2.332 179.137 176.870 -0.108 0.000 1.073 176 L CA 1.913 56.699 54.840 -0.090 0.000 0.745 176 L CB -0.463 41.537 42.059 -0.098 0.000 0.894 176 L HN 0.266 nan 8.230 nan 0.000 0.432 177 I N -0.350 120.167 120.570 -0.089 0.000 2.179 177 I HA -0.301 4.001 4.170 0.221 0.000 0.242 177 I C 2.607 178.685 176.117 -0.064 0.000 1.088 177 I CA 1.251 62.502 61.300 -0.081 0.000 1.357 177 I CB -0.706 37.258 38.000 -0.060 0.000 1.051 177 I HN 0.407 nan 8.210 nan 0.000 0.409 178 A N 0.051 122.840 122.820 -0.052 0.000 1.855 178 A HA -0.204 4.249 4.320 0.221 0.000 0.215 178 A C 2.234 179.793 177.584 -0.041 0.000 1.191 178 A CA 1.493 53.505 52.037 -0.042 0.000 0.613 178 A CB -0.456 18.523 19.000 -0.035 0.000 0.829 178 A HN 0.477 nan 8.150 nan 0.000 0.442 179 Q N -1.900 117.873 119.800 -0.045 0.000 2.373 179 Q HA 0.384 4.857 4.340 0.221 0.000 0.210 179 Q C 0.723 176.696 176.000 -0.045 0.000 0.913 179 Q CA 0.353 56.131 55.803 -0.041 0.000 0.911 179 Q CB 0.518 29.232 28.738 -0.040 0.000 1.040 179 Q HN 0.805 nan 8.270 nan 0.000 0.521 180 G N 0.340 109.102 108.800 -0.062 0.000 2.497 180 G HA2 -0.178 3.914 3.960 0.221 0.000 0.686 180 G HA3 -0.178 3.914 3.960 0.221 0.000 0.686 180 G C -0.256 174.603 174.900 -0.067 0.000 1.288 180 G CA -0.367 44.693 45.100 -0.066 0.000 0.899 180 G HN 0.085 nan 8.290 nan 0.000 0.608 181 L N 0.602 121.795 121.223 -0.050 0.000 1.944 181 L HA 0.049 4.522 4.340 0.221 0.000 0.218 181 L C 2.724 179.574 176.870 -0.034 0.000 1.075 181 L CA 3.355 58.186 54.840 -0.015 0.000 0.767 181 L CB -0.937 41.178 42.059 0.092 0.000 0.890 181 L HN 0.836 nan 8.230 nan 0.000 0.434 182 E N -0.193 119.993 120.200 -0.022 0.000 2.065 182 E HA -0.221 4.262 4.350 0.221 0.000 0.201 182 E C -0.160 176.400 176.600 -0.067 0.000 1.016 182 E CA 2.409 58.783 56.400 -0.044 0.000 0.818 182 E CB -1.744 27.941 29.700 -0.025 0.000 0.749 182 E HN 0.481 nan 8.360 nan 0.000 0.453 183 P HA -0.181 nan 4.420 nan 0.000 0.215 183 P C 1.076 178.331 177.300 -0.074 0.000 1.157 183 P CA 2.087 65.153 63.100 -0.056 0.000 0.868 183 P CB -0.071 31.603 31.700 -0.043 0.000 0.788 184 A N 0.610 123.383 122.820 -0.078 0.000 1.877 184 A HA -0.265 4.187 4.320 0.221 0.000 0.216 184 A C 2.234 179.735 177.584 -0.140 0.000 1.186 184 A CA 2.036 54.022 52.037 -0.085 0.000 0.620 184 A CB -1.514 17.442 19.000 -0.072 0.000 0.822 184 A HN 0.392 nan 8.150 nan 0.000 0.443 185 Q N -0.782 118.890 119.800 -0.214 0.000 2.369 185 Q HA -0.075 4.397 4.340 0.221 0.000 0.206 185 Q C 1.618 177.315 176.000 -0.505 0.000 0.963 185 Q CA 1.211 56.713 55.803 -0.501 0.000 0.894 185 Q CB -0.451 27.944 28.738 -0.572 0.000 0.965 185 Q HN 0.718 nan 8.270 nan 0.000 0.475 186 N N 0.308 118.868 118.700 -0.233 0.000 2.376 186 N HA -0.058 4.815 4.740 0.221 0.000 0.177 186 N C 0.887 176.351 175.510 -0.078 0.000 1.024 186 N CA 1.282 54.251 53.050 -0.134 0.000 0.893 186 N CB 0.274 38.710 38.487 -0.084 0.000 0.980 186 N HN 0.239 nan 8.380 nan 0.000 0.439 187 T N -0.178 114.330 114.554 -0.078 0.000 2.978 187 T HA 0.053 4.536 4.350 0.221 0.000 0.262 187 T C 1.822 176.518 174.700 -0.007 0.000 1.063 187 T CA 0.472 62.550 62.100 -0.035 0.000 1.140 187 T CB 0.290 69.136 68.868 -0.036 0.000 0.886 187 T HN 0.007 nan 8.240 nan 0.000 0.470 188 V N 0.407 120.313 119.914 -0.014 0.000 3.354 188 V HA 0.094 4.346 4.120 0.221 0.000 0.258 188 V C 0.601 176.841 176.094 0.243 0.000 1.159 188 V CA 0.590 62.939 62.300 0.083 0.000 1.125 188 V CB -0.477 31.398 31.823 0.088 0.000 0.774 188 V HN 0.553 nan 8.190 nan 0.000 0.464 189 H N 0.401 119.482 119.070 0.018 0.000 2.467 189 H HA 0.723 5.413 4.556 0.224 0.000 0.326 189 H C -0.166 175.190 175.328 0.046 0.000 1.094 189 H CA 0.013 56.083 56.048 0.038 0.000 1.253 189 H CB 1.566 31.349 29.762 0.036 0.000 1.439 189 H HN 0.368 nan 8.280 nan 0.000 0.479 190 A N 3.159 126.085 122.820 0.177 0.000 2.532 190 A HA 0.201 4.654 4.320 0.221 0.000 0.296 190 A C -1.489 176.244 177.584 0.247 0.000 1.058 190 A CA -0.834 51.300 52.037 0.162 0.000 0.729 190 A CB 0.813 19.881 19.000 0.112 0.000 1.285 190 A HN 0.551 nan 8.150 nan 0.000 0.396 191 W N 0.000 121.310 121.300 0.017 0.000 2.388 191 W HA 0.000 4.793 4.660 0.222 0.000 0.303 191 W CA 0.000 57.350 57.345 0.009 0.000 1.226 191 W CB 0.000 29.467 29.460 0.011 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535