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 3cxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.021 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 D N 3.030 123.413 120.400 -0.028 0.000 2.889 2 D HA 0.121 4.761 4.640 -0.000 0.000 0.243 2 D C -2.500 173.773 176.300 -0.045 0.000 1.270 2 D CA -0.855 53.125 54.000 -0.033 0.000 0.838 2 D CB 0.436 41.216 40.800 -0.033 0.000 1.040 2 D HN 0.016 nan 8.370 nan 0.000 0.480 3 P HA 0.239 nan 4.420 nan 0.000 0.270 3 P C -1.970 175.303 177.300 -0.045 0.000 1.551 3 P CA -1.478 61.588 63.100 -0.056 0.000 1.049 3 P CB 1.539 33.206 31.700 -0.054 0.000 1.397 4 P HA -0.013 nan 4.420 nan 0.000 0.215 4 P C -0.118 177.161 177.300 -0.035 0.000 1.157 4 P CA 1.326 64.404 63.100 -0.036 0.000 0.874 4 P CB 0.175 31.853 31.700 -0.036 0.000 0.790 5 A N -3.764 119.030 122.820 -0.043 0.000 2.594 5 A HA 0.432 4.752 4.320 -0.000 0.000 0.301 5 A C -0.192 177.362 177.584 -0.050 0.000 1.022 5 A CA -0.374 51.640 52.037 -0.039 0.000 0.738 5 A CB -0.072 18.908 19.000 -0.034 0.000 1.263 5 A HN 0.154 nan 8.150 nan 0.000 0.409 6 c N 1.414 119.989 118.600 -0.042 0.000 3.102 6 c HA 0.968 5.537 4.570 -0.000 0.000 0.102 6 c C 1.096 175.162 174.090 -0.039 0.000 2.375 6 c CA 0.953 57.255 56.329 -0.044 0.000 1.250 6 c CB 0.688 43.184 42.510 -0.022 0.000 2.109 6 c HN 2.470 nan 8.230 nan 0.000 0.467 7 G N 0.362 109.148 108.800 -0.024 0.000 2.355 7 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 7 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 7 G C -1.320 173.563 174.900 -0.028 0.000 1.507 7 G CA 0.326 45.405 45.100 -0.036 0.000 0.823 7 G HN 1.226 nan 8.290 nan 0.000 0.569 8 S N -0.177 115.496 115.700 -0.046 0.000 2.411 8 S HA 0.690 5.160 4.470 -0.000 0.000 0.294 8 S C -0.380 174.175 174.600 -0.074 0.000 1.115 8 S CA -0.500 57.672 58.200 -0.046 0.000 1.071 8 S CB 1.004 64.176 63.200 -0.048 0.000 0.967 8 S HN 0.557 nan 8.310 nan 0.000 0.488 9 I N 2.865 123.406 120.570 -0.048 0.000 2.474 9 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 9 I C -0.242 175.848 176.117 -0.045 0.000 1.005 9 I CA -0.906 60.359 61.300 -0.058 0.000 1.113 9 I CB 1.984 39.993 38.000 0.015 0.000 1.289 9 I HN 0.436 nan 8.210 nan 0.000 0.436 10 V N 8.633 128.467 119.914 -0.133 0.000 2.439 10 V HA 0.189 4.309 4.120 -0.000 0.000 0.271 10 V C -2.005 174.170 176.094 0.136 0.000 1.040 10 V CA -1.216 61.032 62.300 -0.087 0.000 1.002 10 V CB 0.250 31.844 31.823 -0.380 0.000 1.000 10 V HN 0.602 nan 8.190 nan 0.000 0.477 11 P HA 0.224 nan 4.420 nan 0.000 0.272 11 P C 0.714 178.093 177.300 0.132 0.000 1.230 11 P CA -0.285 62.896 63.100 0.136 0.000 0.788 11 P CB 0.672 32.411 31.700 0.064 0.000 0.949 12 R N 1.343 121.840 120.500 -0.005 0.000 2.091 12 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 12 R C 2.162 178.156 176.300 -0.510 0.000 1.136 12 R CA 1.410 57.248 56.100 -0.436 0.000 0.959 12 R CB -0.338 29.770 30.300 -0.319 0.000 0.856 12 R HN 0.439 nan 8.270 nan 0.000 0.437 13 R N 0.761 121.127 120.500 -0.222 0.000 2.105 13 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 13 R C 2.175 178.412 176.300 -0.105 0.000 1.135 13 R CA 1.767 57.773 56.100 -0.156 0.000 0.967 13 R CB -0.343 29.912 30.300 -0.075 0.000 0.861 13 R HN 0.461 nan 8.270 nan 0.000 0.442 14 E N 0.912 121.092 120.200 -0.033 0.000 2.158 14 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 14 E C 1.462 178.167 176.600 0.176 0.000 0.982 14 E CA 0.855 57.294 56.400 0.064 0.000 0.823 14 E CB -0.114 29.633 29.700 0.078 0.000 0.766 14 E HN 0.570 nan 8.360 nan 0.000 0.468 15 W N 0.731 122.093 121.300 0.103 0.000 3.325 15 W HA 0.381 5.041 4.660 -0.000 0.000 0.370 15 W C -0.595 175.970 176.519 0.076 0.000 1.169 15 W CA -0.420 57.002 57.345 0.129 0.000 1.874 15 W CB -0.320 29.277 29.460 0.228 0.000 1.076 15 W HN -0.093 nan 8.180 nan 0.000 0.684 16 R N 0.852 121.285 120.500 -0.112 0.000 3.264 16 R HA -0.164 4.176 4.340 -0.000 0.000 0.251 16 R C 0.391 176.492 176.300 -0.333 0.000 0.971 16 R CA 0.749 56.745 56.100 -0.173 0.000 0.658 16 R CB -1.994 28.295 30.300 -0.017 0.000 1.095 16 R HN 0.282 nan 8.270 nan 0.000 0.443 17 A N 0.905 123.244 122.820 -0.801 0.000 2.371 17 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 17 A C 0.867 178.219 177.584 -0.386 0.000 1.089 17 A CA -0.421 51.080 52.037 -0.892 0.000 0.794 17 A CB 0.466 18.512 19.000 -1.589 0.000 1.029 17 A HN 0.335 nan 8.150 nan 0.000 0.488 18 L N 1.103 122.203 121.223 -0.206 0.000 2.476 18 L HA 0.342 4.682 4.340 -0.000 0.000 0.264 18 L C 1.197 178.009 176.870 -0.097 0.000 1.224 18 L CA -0.215 54.565 54.840 -0.100 0.000 0.821 18 L CB 0.446 42.489 42.059 -0.027 0.000 1.101 18 L HN 0.819 nan 8.230 nan 0.000 0.488 19 A N 1.708 124.491 122.820 -0.062 0.000 2.520 19 A HA 0.202 4.522 4.320 -0.000 0.000 0.245 19 A C 0.301 177.874 177.584 -0.019 0.000 1.072 19 A CA -0.007 52.002 52.037 -0.046 0.000 0.761 19 A CB 0.272 19.253 19.000 -0.031 0.000 1.004 19 A HN 0.622 nan 8.150 nan 0.000 0.499 20 S N 1.253 116.944 115.700 -0.014 0.000 2.548 20 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 20 S C 0.562 175.170 174.600 0.013 0.000 1.315 20 S CA -0.313 57.894 58.200 0.011 0.000 1.050 20 S CB 0.226 63.434 63.200 0.013 0.000 0.918 20 S HN 0.653 nan 8.310 nan 0.000 0.497 21 E N 2.695 122.910 120.200 0.025 0.000 2.496 21 E HA 0.149 4.499 4.350 -0.000 0.000 0.200 21 E C -0.447 176.164 176.600 0.018 0.000 1.016 21 E CA -0.182 56.231 56.400 0.020 0.000 0.962 21 E CB 0.158 29.873 29.700 0.026 0.000 1.071 21 E HN 0.564 nan 8.360 nan 0.000 0.457 22 c N 0.116 118.725 118.600 0.016 0.000 2.370 22 c HA 0.425 4.994 4.570 -0.000 0.000 0.354 22 c C 1.557 175.649 174.090 0.003 0.000 1.218 22 c CA -0.603 55.730 56.329 0.006 0.000 2.154 22 c CB 1.061 43.572 42.510 0.001 0.000 2.391 22 c HN 0.422 nan 8.230 nan 0.000 0.540 23 R N -0.396 120.103 120.500 -0.002 0.000 2.507 23 R HA 0.110 4.450 4.340 -0.000 0.000 0.230 23 R C 0.023 176.322 176.300 -0.001 0.000 0.897 23 R CA -0.115 55.985 56.100 0.000 0.000 1.006 23 R CB 0.314 30.615 30.300 0.001 0.000 1.341 23 R HN 0.754 nan 8.270 nan 0.000 0.604 24 E N 2.251 122.446 120.200 -0.009 0.000 2.351 24 E HA 0.026 4.376 4.350 -0.000 0.000 0.266 24 E C -0.374 176.226 176.600 -0.000 0.000 1.031 24 E CA 0.398 56.792 56.400 -0.010 0.000 0.911 24 E CB 0.641 30.325 29.700 -0.026 0.000 0.986 24 E HN -0.051 nan 8.360 nan 0.000 0.446 25 R N 3.149 123.655 120.500 0.010 0.000 2.428 25 R HA 0.353 4.692 4.340 -0.000 0.000 0.294 25 R C -0.173 176.147 176.300 0.033 0.000 1.000 25 R CA -0.808 55.307 56.100 0.025 0.000 0.960 25 R CB 0.960 31.279 30.300 0.031 0.000 1.076 25 R HN 0.431 nan 8.270 nan 0.000 0.475 26 L N 1.674 122.929 121.223 0.054 0.000 2.319 26 L HA 0.097 4.437 4.340 -0.000 0.000 0.280 26 L C 1.123 178.037 176.870 0.073 0.000 1.099 26 L CA -0.049 54.833 54.840 0.071 0.000 0.828 26 L CB 1.231 43.355 42.059 0.109 0.000 1.150 26 L HN 0.597 nan 8.230 nan 0.000 0.442 27 T N 4.500 119.091 114.554 0.063 0.000 2.916 27 T HA 0.126 4.476 4.350 -0.000 0.000 0.303 27 T C 0.199 174.942 174.700 0.073 0.000 1.025 27 T CA -0.212 61.922 62.100 0.057 0.000 1.142 27 T CB 0.293 69.187 68.868 0.043 0.000 0.947 27 T HN 0.524 nan 8.240 nan 0.000 0.544 28 R N 4.476 125.014 120.500 0.062 0.000 2.368 28 R HA 0.497 4.837 4.340 -0.000 0.000 0.302 28 R C -1.901 174.425 176.300 0.043 0.000 1.002 28 R CA -1.561 54.575 56.100 0.059 0.000 0.929 28 R CB 0.802 31.132 30.300 0.049 0.000 1.073 28 R HN 0.599 nan 8.270 nan 0.000 0.464 29 P HA 0.227 nan 4.420 nan 0.000 0.289 29 P C -1.169 176.183 177.300 0.088 0.000 1.299 29 P CA -0.638 62.492 63.100 0.051 0.000 0.766 29 P CB 0.667 32.386 31.700 0.032 0.000 1.226 30 V N 0.459 120.441 119.914 0.114 0.000 2.628 30 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 30 V C 1.342 177.527 176.094 0.152 0.000 1.045 30 V CA -0.441 61.959 62.300 0.165 0.000 0.905 30 V CB 1.720 33.678 31.823 0.225 0.000 0.997 30 V HN 0.535 nan 8.190 nan 0.000 0.436 31 R N 1.937 122.523 120.500 0.143 0.000 2.206 31 R HA 0.197 4.537 4.340 -0.000 0.000 0.198 31 R C -0.526 175.699 176.300 -0.125 0.000 0.986 31 R CA 0.424 56.499 56.100 -0.042 0.000 1.029 31 R CB 0.346 30.508 30.300 -0.231 0.000 0.966 31 R HN 0.666 nan 8.270 nan 0.000 0.487 32 Y N -0.497 119.983 120.300 0.300 0.000 2.429 32 Y HA 0.468 5.017 4.550 -0.000 0.000 0.342 32 Y C -0.580 175.511 175.900 0.319 0.000 1.004 32 Y CA -0.999 57.305 58.100 0.339 0.000 1.075 32 Y CB 2.316 41.042 38.460 0.444 0.000 1.214 32 Y HN -0.351 nan 8.280 nan 0.000 0.455 33 V N 3.967 124.152 119.914 0.451 0.000 2.483 33 V HA 0.425 4.544 4.120 -0.000 0.000 0.297 33 V C -0.857 175.399 176.094 0.270 0.000 1.027 33 V CA -0.899 61.605 62.300 0.339 0.000 0.855 33 V CB 1.762 33.784 31.823 0.332 0.000 0.995 33 V HN 0.543 nan 8.190 nan 0.000 0.424 34 V N 5.967 125.981 119.914 0.168 0.000 2.394 34 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 34 V C -0.054 176.048 176.094 0.015 0.000 1.031 34 V CA -0.594 61.748 62.300 0.069 0.000 0.881 34 V CB 1.739 33.581 31.823 0.032 0.000 0.982 34 V HN 0.596 nan 8.190 nan 0.000 0.451 35 V N 4.741 124.691 119.914 0.060 0.000 2.427 35 V HA 0.790 4.910 4.120 -0.000 0.000 0.286 35 V C 0.262 176.361 176.094 0.009 0.000 1.034 35 V CA -0.078 62.257 62.300 0.057 0.000 0.893 35 V CB 1.466 33.318 31.823 0.048 0.000 0.982 35 V HN 1.080 nan 8.190 nan 0.000 0.452 36 S N 2.733 118.434 115.700 0.001 0.000 2.671 36 S HA 0.688 5.158 4.470 -0.000 0.000 0.277 36 S C -0.981 173.679 174.600 0.100 0.000 1.165 36 S CA -0.943 57.262 58.200 0.008 0.000 0.822 36 S CB 2.011 65.166 63.200 -0.075 0.000 1.150 36 S HN 1.021 nan 8.310 nan 0.000 0.479 37 H N -1.950 117.197 119.070 0.128 0.000 2.731 37 H HA 0.635 5.190 4.556 -0.000 0.000 0.368 37 H C 0.647 176.044 175.328 0.115 0.000 1.168 37 H CA -0.499 55.647 56.048 0.164 0.000 1.181 37 H CB 1.718 31.657 29.762 0.297 0.000 1.743 37 H HN 0.742 nan 8.280 nan 0.000 0.547 38 T N -1.624 113.044 114.554 0.190 0.000 3.088 38 T HA 0.184 4.534 4.350 -0.000 0.000 0.259 38 T C 1.438 176.126 174.700 -0.020 0.000 1.122 38 T CA 0.212 62.380 62.100 0.113 0.000 1.095 38 T CB -0.351 68.526 68.868 0.014 0.000 0.930 38 T HN 1.062 nan 8.240 nan 0.000 0.508 39 A N 0.142 122.725 122.820 -0.395 0.000 2.798 39 A HA 0.049 4.369 4.320 -0.000 0.000 0.282 39 A C 0.941 178.366 177.584 -0.265 0.000 1.464 39 A CA 1.051 52.751 52.037 -0.563 0.000 0.844 39 A CB -2.046 16.760 19.000 -0.323 0.000 1.006 39 A HN 1.154 nan 8.150 nan 0.000 0.577 40 G N -1.434 107.242 108.800 -0.206 0.000 3.122 40 G HA2 0.626 4.585 3.960 -0.000 0.000 0.180 40 G HA3 0.626 4.585 3.960 -0.000 0.000 0.180 40 G C 0.027 174.832 174.900 -0.157 0.000 1.279 40 G CA 0.292 45.296 45.100 -0.159 0.000 0.987 40 G HN 0.836 nan 8.290 nan 0.000 0.589 41 S N 0.546 116.159 115.700 -0.145 0.000 2.565 41 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 41 S C 0.147 174.660 174.600 -0.145 0.000 1.309 41 S CA -0.612 57.489 58.200 -0.165 0.000 1.043 41 S CB 0.442 63.529 63.200 -0.188 0.000 0.939 41 S HN 0.675 nan 8.310 nan 0.000 0.504 42 H N -0.394 118.594 119.070 -0.138 0.000 2.505 42 H HA 0.706 5.262 4.556 -0.000 0.000 0.358 42 H C -0.211 175.075 175.328 -0.070 0.000 1.304 42 H CA -0.912 55.074 56.048 -0.103 0.000 1.393 42 H CB 0.394 30.091 29.762 -0.107 0.000 1.591 42 H HN 0.762 nan 8.280 nan 0.000 0.595 43 c N 0.117 118.762 118.600 0.075 0.000 3.170 43 c HA 0.314 4.884 4.570 -0.000 0.000 0.319 43 c C -0.169 173.983 174.090 0.102 0.000 1.260 43 c CA -0.431 55.905 56.329 0.013 0.000 1.374 43 c CB 1.388 43.863 42.510 -0.058 0.000 1.739 43 c HN 0.959 nan 8.230 nan 0.000 0.479 44 D N -0.218 120.230 120.400 0.081 0.000 2.500 44 D HA 0.218 4.858 4.640 -0.000 0.000 0.218 44 D C 0.563 176.904 176.300 0.068 0.000 1.140 44 D CA 0.347 54.401 54.000 0.090 0.000 0.830 44 D CB 0.307 41.166 40.800 0.098 0.000 1.055 44 D HN 0.891 nan 8.370 nan 0.000 0.512 45 T N -2.777 111.808 114.554 0.052 0.000 2.888 45 T HA 0.459 4.809 4.350 -0.000 0.000 0.284 45 T C -2.154 172.592 174.700 0.076 0.000 1.017 45 T CA -2.141 59.993 62.100 0.055 0.000 1.022 45 T CB 2.430 71.322 68.868 0.040 0.000 1.013 45 T HN -0.388 nan 8.240 nan 0.000 0.465 46 P HA -0.006 nan 4.420 nan 0.000 0.219 46 P C 1.454 178.842 177.300 0.148 0.000 1.146 46 P CA 1.043 64.235 63.100 0.154 0.000 0.808 46 P CB -0.093 31.673 31.700 0.110 0.000 0.779 47 A N -0.045 122.828 122.820 0.089 0.000 1.872 47 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 47 A C 2.341 179.952 177.584 0.046 0.000 1.187 47 A CA 2.038 54.119 52.037 0.073 0.000 0.614 47 A CB -1.441 17.589 19.000 0.050 0.000 0.826 47 A HN 0.311 nan 8.150 nan 0.000 0.442 48 S N -1.230 114.481 115.700 0.018 0.000 2.406 48 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 48 S C 1.856 176.414 174.600 -0.070 0.000 1.020 48 S CA 1.201 59.388 58.200 -0.022 0.000 0.965 48 S CB -1.088 62.093 63.200 -0.032 0.000 0.798 48 S HN 0.519 nan 8.310 nan 0.000 0.488 49 c N 1.864 120.414 118.600 -0.082 0.000 2.450 49 c HA 0.341 4.911 4.570 -0.000 0.000 0.279 49 c C 3.213 177.036 174.090 -0.445 0.000 1.335 49 c CA 0.413 56.583 56.329 -0.265 0.000 1.749 49 c CB -1.545 40.829 42.510 -0.227 0.000 1.963 49 c HN 0.758 nan 8.230 nan 0.000 0.501 50 A N -0.514 122.227 122.820 -0.131 0.000 1.969 50 A HA -0.232 4.087 4.320 -0.000 0.000 0.218 50 A C 2.067 179.664 177.584 0.023 0.000 1.169 50 A CA 1.616 53.676 52.037 0.038 0.000 0.635 50 A CB -0.536 18.629 19.000 0.275 0.000 0.810 50 A HN 0.707 nan 8.150 nan 0.000 0.445 51 Q N -1.331 118.462 119.800 -0.011 0.000 2.083 51 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 51 Q C 2.235 178.198 176.000 -0.062 0.000 0.969 51 Q CA 1.141 56.947 55.803 0.004 0.000 0.838 51 Q CB -0.087 28.645 28.738 -0.011 0.000 0.900 51 Q HN 0.525 nan 8.270 nan 0.000 0.436 52 Q N -0.376 119.334 119.800 -0.151 0.000 2.226 52 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 52 Q C 1.783 177.626 176.000 -0.261 0.000 0.975 52 Q CA 1.324 57.012 55.803 -0.191 0.000 0.866 52 Q CB -0.172 28.434 28.738 -0.221 0.000 0.915 52 Q HN 0.456 nan 8.270 nan 0.000 0.440 53 A N 0.695 123.273 122.820 -0.403 0.000 1.873 53 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 53 A C 2.027 179.429 177.584 -0.304 0.000 1.186 53 A CA 1.326 52.967 52.037 -0.661 0.000 0.616 53 A CB -0.420 17.822 19.000 -1.264 0.000 0.823 53 A HN 0.433 nan 8.150 nan 0.000 0.442 54 Q N -0.006 119.845 119.800 0.085 0.000 2.124 54 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 54 Q C 1.731 177.819 176.000 0.146 0.000 0.977 54 Q CA 1.336 57.332 55.803 0.322 0.000 0.850 54 Q CB -0.386 28.514 28.738 0.271 0.000 0.901 54 Q HN 0.642 nan 8.270 nan 0.000 0.429 55 N N 0.598 119.322 118.700 0.041 0.000 2.084 55 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 55 N C 2.050 177.575 175.510 0.025 0.000 1.030 55 N CA 1.401 54.464 53.050 0.023 0.000 0.849 55 N CB -0.365 38.105 38.487 -0.028 0.000 1.012 55 N HN 0.078 nan 8.380 nan 0.000 0.423 56 V N 1.878 121.767 119.914 -0.043 0.000 2.343 56 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 56 V C 2.646 178.648 176.094 -0.154 0.000 1.051 56 V CA 1.689 63.931 62.300 -0.098 0.000 1.036 56 V CB -0.707 31.042 31.823 -0.123 0.000 0.654 56 V HN 0.400 nan 8.190 nan 0.000 0.451 57 Q N 0.745 120.543 119.800 -0.003 0.000 2.119 57 Q HA -0.202 4.137 4.340 -0.000 0.000 0.201 57 Q C 2.371 178.450 176.000 0.131 0.000 0.972 57 Q CA 2.201 58.074 55.803 0.117 0.000 0.847 57 Q CB -0.146 28.803 28.738 0.352 0.000 0.903 57 Q HN 0.779 nan 8.270 nan 0.000 0.433 58 S N -0.474 115.304 115.700 0.129 0.000 2.406 58 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 58 S C 1.845 176.508 174.600 0.106 0.000 1.020 58 S CA 0.834 59.100 58.200 0.109 0.000 0.965 58 S CB -0.746 62.514 63.200 0.100 0.000 0.798 58 S HN 0.626 nan 8.310 nan 0.000 0.488 59 Y N 2.241 122.551 120.300 0.017 0.000 2.293 59 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 59 Y C 2.152 178.087 175.900 0.058 0.000 1.137 59 Y CA 1.503 59.617 58.100 0.024 0.000 1.202 59 Y CB -0.668 37.810 38.460 0.030 0.000 0.990 59 Y HN 0.446 nan 8.280 nan 0.000 0.537 60 H N -1.947 116.994 119.070 -0.215 0.000 2.470 60 H HA -0.039 4.517 4.556 -0.000 0.000 0.289 60 H C 2.061 177.226 175.328 -0.272 0.000 1.033 60 H CA 0.982 56.809 56.048 -0.369 0.000 1.331 60 H CB 0.413 30.184 29.762 0.014 0.000 1.414 60 H HN 0.264 nan 8.280 nan 0.000 0.545 61 V N 0.668 120.596 119.914 0.023 0.000 2.374 61 V HA -0.099 4.021 4.120 -0.000 0.000 0.241 61 V C 2.134 178.197 176.094 -0.052 0.000 1.034 61 V CA 1.207 63.519 62.300 0.020 0.000 1.037 61 V CB -0.088 31.776 31.823 0.068 0.000 0.682 61 V HN 0.325 nan 8.190 nan 0.000 0.463 62 R N 0.551 121.021 120.500 -0.051 0.000 2.200 62 R HA 0.046 4.386 4.340 -0.000 0.000 0.208 62 R C 1.514 177.752 176.300 -0.103 0.000 1.033 62 R CA 0.921 56.989 56.100 -0.054 0.000 1.000 62 R CB -0.157 30.137 30.300 -0.011 0.000 0.906 62 R HN 0.514 nan 8.270 nan 0.000 0.462 63 N N 0.081 118.657 118.700 -0.207 0.000 2.510 63 N HA 0.087 4.827 4.740 -0.000 0.000 0.186 63 N C 1.532 176.806 175.510 -0.394 0.000 1.051 63 N CA 0.510 53.402 53.050 -0.263 0.000 0.877 63 N CB 0.452 38.782 38.487 -0.261 0.000 1.183 63 N HN 0.108 nan 8.380 nan 0.000 0.443 64 L N 0.039 120.900 121.223 -0.603 0.000 2.585 64 L HA 0.297 4.637 4.340 -0.000 0.000 0.226 64 L C 0.972 177.526 176.870 -0.527 0.000 1.113 64 L CA 0.124 54.509 54.840 -0.758 0.000 0.876 64 L CB -0.043 41.136 42.059 -1.467 0.000 1.072 64 L HN 0.154 nan 8.230 nan 0.000 0.468 65 G N -0.515 108.111 108.800 -0.290 0.000 2.187 65 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 65 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 65 G C -0.052 174.895 174.900 0.078 0.000 1.000 65 G CA -0.111 44.937 45.100 -0.086 0.000 0.718 65 G HN 0.186 nan 8.290 nan 0.000 0.519 66 W N -0.613 120.647 121.300 -0.067 0.000 2.126 66 W HA 0.454 5.114 4.660 -0.000 0.000 0.346 66 W C 2.020 178.528 176.519 -0.018 0.000 1.279 66 W CA -1.063 56.250 57.345 -0.053 0.000 1.259 66 W CB -0.273 29.140 29.460 -0.078 0.000 1.133 66 W HN 0.520 nan 8.180 nan 0.000 0.592 67 c N -1.095 117.629 118.600 0.208 0.000 2.422 67 c HA -0.029 4.541 4.570 -0.000 0.000 0.286 67 c C 0.451 174.613 174.090 0.119 0.000 1.412 67 c CA 0.936 57.334 56.329 0.114 0.000 1.786 67 c CB -1.288 41.255 42.510 0.055 0.000 1.835 67 c HN 0.615 nan 8.230 nan 0.000 0.533 68 D N -2.149 118.358 120.400 0.178 0.000 2.769 68 D HA 0.248 4.888 4.640 -0.000 0.000 0.309 68 D C -0.951 175.520 176.300 0.286 0.000 1.315 68 D CA -0.300 53.808 54.000 0.181 0.000 0.780 68 D CB 1.177 42.047 40.800 0.117 0.000 1.312 68 D HN 0.076 nan 8.370 nan 0.000 0.437 69 V N 1.056 121.142 119.914 0.286 0.000 2.901 69 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 69 V C 1.609 177.917 176.094 0.357 0.000 1.084 69 V CA 1.482 63.998 62.300 0.359 0.000 1.184 69 V CB 1.052 33.037 31.823 0.270 0.000 0.941 69 V HN 0.711 nan 8.190 nan 0.000 0.493 70 G N 4.974 114.088 108.800 0.523 0.000 2.422 70 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 70 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 70 G C 0.302 175.108 174.900 -0.157 0.000 1.140 70 G CA 0.501 45.609 45.100 0.013 0.000 0.775 70 G HN 0.729 nan 8.290 nan 0.000 0.545 71 Y N -0.067 120.363 120.300 0.217 0.000 2.307 71 Y HA 0.336 4.886 4.550 -0.000 0.000 0.324 71 Y C 1.301 177.176 175.900 -0.041 0.000 1.238 71 Y CA -0.819 57.325 58.100 0.073 0.000 1.280 71 Y CB 0.899 39.380 38.460 0.034 0.000 1.248 71 Y HN -0.103 nan 8.280 nan 0.000 0.508 72 N N 0.613 119.318 118.700 0.008 0.000 2.216 72 N HA 0.029 4.769 4.740 -0.000 0.000 0.183 72 N C -1.026 174.042 175.510 -0.738 0.000 1.017 72 N CA 1.049 53.882 53.050 -0.363 0.000 0.861 72 N CB 0.106 38.364 38.487 -0.382 0.000 0.986 72 N HN 0.427 nan 8.380 nan 0.000 0.428 73 F N -0.637 119.273 119.950 -0.067 0.000 2.613 73 F HA 0.449 4.976 4.527 -0.000 0.000 0.310 73 F C -0.881 174.856 175.800 -0.104 0.000 1.085 73 F CA -1.201 56.728 58.000 -0.119 0.000 0.945 73 F CB 1.569 40.423 39.000 -0.243 0.000 1.298 73 F HN -0.306 nan 8.300 nan 0.000 0.455 74 L N 3.161 124.443 121.223 0.097 0.000 2.342 74 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 74 L C -0.724 176.112 176.870 -0.056 0.000 1.008 74 L CA -0.896 53.906 54.840 -0.064 0.000 0.818 74 L CB 1.611 43.571 42.059 -0.166 0.000 1.296 74 L HN 0.387 nan 8.230 nan 0.000 0.427 75 I N 1.446 121.901 120.570 -0.192 0.000 2.439 75 I HA 0.597 4.767 4.170 -0.000 0.000 0.285 75 I C 0.606 176.633 176.117 -0.151 0.000 1.021 75 I CA -0.184 60.961 61.300 -0.258 0.000 1.091 75 I CB 1.715 39.282 38.000 -0.722 0.000 1.242 75 I HN 0.608 nan 8.210 nan 0.000 0.439 76 G N 3.515 112.327 108.800 0.020 0.000 2.462 76 G HA2 0.415 4.374 3.960 -0.000 0.000 0.319 76 G HA3 0.415 4.374 3.960 -0.000 0.000 0.319 76 G C 0.277 175.234 174.900 0.095 0.000 1.171 76 G CA -0.396 44.737 45.100 0.056 0.000 0.920 76 G HN 0.674 nan 8.290 nan 0.000 0.499 77 E N -0.097 120.181 120.200 0.131 0.000 2.511 77 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 77 E C 0.786 177.454 176.600 0.112 0.000 1.066 77 E CA 0.450 56.938 56.400 0.148 0.000 0.871 77 E CB 0.338 30.145 29.700 0.179 0.000 0.863 77 E HN 0.642 nan 8.360 nan 0.000 0.520 78 D N -0.424 120.043 120.400 0.111 0.000 2.349 78 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 78 D C 1.286 177.632 176.300 0.076 0.000 1.016 78 D CA 0.624 54.682 54.000 0.098 0.000 0.870 78 D CB 0.081 40.956 40.800 0.125 0.000 0.917 78 D HN 0.131 nan 8.370 nan 0.000 0.524 79 G N -0.038 108.804 108.800 0.070 0.000 2.132 79 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 79 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 79 G C -0.229 174.670 174.900 -0.002 0.000 1.000 79 G CA 0.232 45.351 45.100 0.032 0.000 0.693 79 G HN 0.395 nan 8.290 nan 0.000 0.515 80 L N -0.018 121.215 121.223 0.015 0.000 2.362 80 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 80 L C 0.409 177.214 176.870 -0.109 0.000 1.002 80 L CA -1.492 53.294 54.840 -0.091 0.000 0.818 80 L CB 2.257 44.203 42.059 -0.188 0.000 1.298 80 L HN -0.094 nan 8.230 nan 0.000 0.420 81 V N 2.128 121.923 119.914 -0.199 0.000 2.461 81 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 81 V C -0.694 175.265 176.094 -0.225 0.000 1.047 81 V CA -0.302 61.908 62.300 -0.151 0.000 0.955 81 V CB 0.684 32.385 31.823 -0.204 0.000 0.988 81 V HN 0.373 nan 8.190 nan 0.000 0.471 82 Y N 2.172 122.430 120.300 -0.069 0.000 2.342 82 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 82 Y C 0.563 176.527 175.900 0.107 0.000 1.067 82 Y CA -0.777 57.282 58.100 -0.068 0.000 1.128 82 Y CB 1.167 39.402 38.460 -0.376 0.000 1.200 82 Y HN 0.641 nan 8.280 nan 0.000 0.464 83 E N 1.970 122.395 120.200 0.376 0.000 2.290 83 E HA 0.356 4.706 4.350 -0.000 0.000 0.277 83 E C 0.049 176.873 176.600 0.374 0.000 1.035 83 E CA 0.040 56.664 56.400 0.374 0.000 0.873 83 E CB 0.651 30.545 29.700 0.324 0.000 1.029 83 E HN 0.959 nan 8.360 nan 0.000 0.419 84 G N 4.137 112.973 108.800 0.059 0.000 2.968 84 G HA2 0.023 3.983 3.960 -0.000 0.000 0.206 84 G HA3 0.023 3.983 3.960 -0.000 0.000 0.206 84 G C 0.819 175.707 174.900 -0.020 0.000 2.051 84 G CA -0.272 44.895 45.100 0.111 0.000 0.773 84 G HN 0.533 nan 8.290 nan 0.000 0.741 85 R N 0.292 120.710 120.500 -0.137 0.000 2.200 85 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 85 R C 1.304 177.454 176.300 -0.250 0.000 1.033 85 R CA 0.677 56.699 56.100 -0.130 0.000 1.000 85 R CB -0.199 30.052 30.300 -0.082 0.000 0.906 85 R HN 0.757 nan 8.270 nan 0.000 0.462 86 G N 0.046 108.480 108.800 -0.610 0.000 2.698 86 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 86 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 86 G C -0.146 174.448 174.900 -0.510 0.000 1.345 86 G CA -0.194 44.474 45.100 -0.720 0.000 0.871 86 G HN 0.381 nan 8.290 nan 0.000 0.540 87 W N 0.103 121.404 121.300 0.002 0.000 2.678 87 W HA 0.158 4.818 4.660 -0.000 0.000 0.256 87 W C 2.320 178.874 176.519 0.058 0.000 1.280 87 W CA 0.572 57.982 57.345 0.110 0.000 1.345 87 W CB 0.068 29.630 29.460 0.171 0.000 1.118 87 W HN 0.436 nan 8.180 nan 0.000 0.629 88 N N -0.226 118.606 118.700 0.221 0.000 2.368 88 N HA 0.051 4.791 4.740 -0.000 0.000 0.178 88 N C 0.328 175.888 175.510 0.082 0.000 1.076 88 N CA 0.665 53.802 53.050 0.145 0.000 0.889 88 N CB 0.567 39.127 38.487 0.122 0.000 1.040 88 N HN -0.055 nan 8.380 nan 0.000 0.463 89 I N 1.451 122.046 120.570 0.043 0.000 2.460 89 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 89 I C 0.691 176.815 176.117 0.011 0.000 0.989 89 I CA -0.962 60.349 61.300 0.017 0.000 1.173 89 I CB 1.520 39.518 38.000 -0.004 0.000 1.338 89 I HN -0.153 nan 8.210 nan 0.000 0.456 90 K N 2.862 123.262 120.400 0.001 0.000 2.295 90 K HA 0.502 4.822 4.320 -0.000 0.000 0.270 90 K C -0.068 176.501 176.600 -0.051 0.000 1.011 90 K CA -0.130 56.147 56.287 -0.016 0.000 0.953 90 K CB 0.851 33.327 32.500 -0.040 0.000 0.956 90 K HN 0.934 nan 8.250 nan 0.000 0.477 91 G N 1.776 110.538 108.800 -0.063 0.000 2.744 91 G HA2 0.506 4.466 3.960 -0.000 0.000 0.286 91 G HA3 0.506 4.466 3.960 -0.000 0.000 0.286 91 G C -1.010 173.749 174.900 -0.236 0.000 1.497 91 G CA -0.631 44.409 45.100 -0.099 0.000 1.070 91 G HN 0.802 nan 8.290 nan 0.000 0.539 92 A N 2.578 125.132 122.820 -0.443 0.000 2.550 92 A HA 0.412 4.732 4.320 -0.000 0.000 0.263 92 A C 0.925 178.210 177.584 -0.498 0.000 1.065 92 A CA 1.275 52.916 52.037 -0.660 0.000 0.786 92 A CB -0.344 17.901 19.000 -1.259 0.000 0.985 92 A HN 1.698 nan 8.150 nan 0.000 0.518 93 H N -1.137 117.794 119.070 -0.232 0.000 3.840 93 H HA 0.481 5.037 4.556 -0.000 0.000 0.253 93 H C 0.223 175.641 175.328 0.150 0.000 1.059 93 H CA 0.489 56.477 56.048 -0.101 0.000 1.141 93 H CB 0.084 29.780 29.762 -0.110 0.000 1.385 93 H HN 0.881 nan 8.280 nan 0.000 0.744 94 A N 0.711 123.618 122.820 0.146 0.000 2.579 94 A HA 0.691 5.011 4.320 -0.000 0.000 0.254 94 A C 0.752 178.452 177.584 0.193 0.000 0.873 94 A CA 0.156 52.414 52.037 0.368 0.000 1.106 94 A CB -0.398 18.900 19.000 0.498 0.000 1.222 94 A HN 1.289 nan 8.150 nan 0.000 0.470 95 G N 0.672 109.523 108.800 0.084 0.000 2.712 95 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 95 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 95 G C -1.602 173.317 174.900 0.032 0.000 1.181 95 G CA -0.171 44.977 45.100 0.080 0.000 0.762 95 G HN 0.200 nan 8.290 nan 0.000 0.641 96 P HA -0.063 nan 4.420 nan 0.000 0.226 96 P C 1.533 178.794 177.300 -0.065 0.000 1.153 96 P CA 1.982 65.050 63.100 -0.053 0.000 0.777 96 P CB 0.220 31.889 31.700 -0.053 0.000 0.794 97 T N -4.226 110.297 114.554 -0.051 0.000 3.081 97 T HA 0.040 4.389 4.350 -0.000 0.000 0.255 97 T C 0.990 175.458 174.700 -0.387 0.000 1.113 97 T CA 0.312 62.296 62.100 -0.194 0.000 1.082 97 T CB -0.528 68.239 68.868 -0.169 0.000 0.939 97 T HN 0.059 nan 8.240 nan 0.000 0.506 98 W N 0.310 121.560 121.300 -0.083 0.000 2.904 98 W HA 0.455 5.115 4.660 -0.000 0.000 0.265 98 W C 2.023 178.484 176.519 -0.096 0.000 1.138 98 W CA -0.620 56.676 57.345 -0.081 0.000 1.455 98 W CB 0.316 29.754 29.460 -0.037 0.000 0.924 98 W HN 0.050 nan 8.180 nan 0.000 0.619 99 N N 1.025 119.728 118.700 0.005 0.000 2.205 99 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 99 N C -1.357 174.118 175.510 -0.059 0.000 1.015 99 N CA 1.303 54.248 53.050 -0.175 0.000 0.862 99 N CB -1.598 36.725 38.487 -0.273 0.000 0.986 99 N HN 0.156 nan 8.380 nan 0.000 0.429 100 P HA 0.117 nan 4.420 nan 0.000 0.249 100 P C 0.946 178.277 177.300 0.052 0.000 1.229 100 P CA 0.617 63.713 63.100 -0.007 0.000 0.788 100 P CB 0.091 31.768 31.700 -0.039 0.000 1.072 101 I N -4.095 116.534 120.570 0.098 0.000 4.338 101 I HA 0.289 4.459 4.170 -0.000 0.000 0.329 101 I C 0.014 176.348 176.117 0.362 0.000 1.378 101 I CA -0.195 61.218 61.300 0.188 0.000 1.170 101 I CB -0.153 37.905 38.000 0.096 0.000 1.206 101 I HN -0.138 nan 8.210 nan 0.000 0.432 102 S N 1.281 117.199 115.700 0.364 0.000 2.595 102 S HA 0.745 5.214 4.470 -0.000 0.000 0.281 102 S C -0.740 174.113 174.600 0.420 0.000 1.117 102 S CA -0.728 57.749 58.200 0.462 0.000 0.873 102 S CB 2.630 66.170 63.200 0.566 0.000 1.108 102 S HN 0.154 nan 8.310 nan 0.000 0.477 103 I N 1.403 122.194 120.570 0.369 0.000 2.428 103 I HA 0.554 4.724 4.170 -0.000 0.000 0.296 103 I C 0.577 176.792 176.117 0.163 0.000 0.985 103 I CA -0.704 60.770 61.300 0.290 0.000 1.260 103 I CB 1.558 39.747 38.000 0.314 0.000 1.389 103 I HN 0.937 nan 8.210 nan 0.000 0.484 104 G N 7.618 116.407 108.800 -0.018 0.000 2.533 104 G HA2 0.565 4.525 3.960 -0.000 0.000 0.310 104 G HA3 0.565 4.525 3.960 -0.000 0.000 0.310 104 G C -0.534 174.316 174.900 -0.083 0.000 1.266 104 G CA -0.265 44.596 45.100 -0.397 0.000 0.967 104 G HN 0.487 nan 8.290 nan 0.000 0.493 105 I N 0.287 120.845 120.570 -0.021 0.000 2.460 105 I HA 0.843 5.013 4.170 -0.000 0.000 0.298 105 I C -0.770 175.305 176.117 -0.070 0.000 0.989 105 I CA -1.388 59.920 61.300 0.015 0.000 1.173 105 I CB 1.655 39.683 38.000 0.046 0.000 1.338 105 I HN 0.287 nan 8.210 nan 0.000 0.456 106 S N 5.683 121.259 115.700 -0.206 0.000 2.672 106 S HA 0.629 5.099 4.470 -0.000 0.000 0.291 106 S C -1.039 173.466 174.600 -0.159 0.000 1.145 106 S CA -0.429 57.595 58.200 -0.292 0.000 1.013 106 S CB 0.490 63.055 63.200 -1.059 0.000 1.017 106 S HN 0.382 nan 8.310 nan 0.000 0.487 107 F N 4.103 123.993 119.950 -0.100 0.000 2.538 107 F HA 0.299 4.826 4.527 -0.000 0.000 0.371 107 F C 1.165 177.039 175.800 0.122 0.000 1.087 107 F CA -0.060 57.935 58.000 -0.007 0.000 1.250 107 F CB 0.583 39.492 39.000 -0.152 0.000 1.110 107 F HN 0.440 nan 8.300 nan 0.000 0.570 108 M N 4.273 123.994 119.600 0.201 0.000 2.557 108 M HA 0.414 4.894 4.480 -0.000 0.000 0.328 108 M C 0.474 176.871 176.300 0.161 0.000 1.423 108 M CA 0.126 55.485 55.300 0.099 0.000 1.418 108 M CB -0.548 32.014 32.600 -0.063 0.000 1.381 108 M HN 0.801 nan 8.290 nan 0.000 0.467 109 G N 2.322 111.167 108.800 0.074 0.000 2.361 109 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.305 109 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.305 109 G C -1.942 172.700 174.900 -0.430 0.000 1.367 109 G CA -1.071 43.903 45.100 -0.211 0.000 0.951 109 G HN 0.607 nan 8.290 nan 0.000 0.615 110 N N -0.514 117.847 118.700 -0.565 0.000 2.457 110 N HA 0.539 5.279 4.740 -0.000 0.000 0.250 110 N C -0.654 174.607 175.510 -0.414 0.000 0.982 110 N CA -0.648 52.077 53.050 -0.541 0.000 0.941 110 N CB 0.432 38.690 38.487 -0.382 0.000 1.120 110 N HN 0.460 nan 8.380 nan 0.000 0.505 111 Y N 3.331 123.732 120.300 0.169 0.000 2.897 111 Y HA 0.227 4.777 4.550 -0.000 0.000 0.372 111 Y C 1.253 177.202 175.900 0.082 0.000 1.034 111 Y CA -0.553 57.600 58.100 0.088 0.000 1.627 111 Y CB 0.184 38.660 38.460 0.027 0.000 1.474 111 Y HN 0.566 nan 8.280 nan 0.000 0.517 112 M N 0.506 120.200 119.600 0.156 0.000 2.099 112 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 112 M C 0.673 177.009 176.300 0.061 0.000 1.067 112 M CA 2.057 57.422 55.300 0.107 0.000 1.124 112 M CB -0.175 32.471 32.600 0.075 0.000 1.353 112 M HN 0.371 nan 8.290 nan 0.000 0.410 113 N N -1.345 117.375 118.700 0.034 0.000 2.269 113 N HA 0.223 4.963 4.740 -0.000 0.000 0.236 113 N C -0.467 175.061 175.510 0.030 0.000 1.101 113 N CA -0.441 52.620 53.050 0.018 0.000 1.155 113 N CB -0.175 38.310 38.487 -0.003 0.000 1.526 113 N HN -0.006 nan 8.380 nan 0.000 0.582 114 R N 1.136 121.637 120.500 0.002 0.000 2.519 114 R HA -0.075 4.265 4.340 -0.000 0.000 0.265 114 R C -0.448 175.933 176.300 0.135 0.000 0.911 114 R CA 0.095 56.203 56.100 0.013 0.000 1.087 114 R CB -0.331 29.917 30.300 -0.087 0.000 0.857 114 R HN 0.233 nan 8.270 nan 0.000 0.429 115 V N 1.288 121.265 119.914 0.104 0.000 2.834 115 V HA 0.609 4.729 4.120 -0.000 0.000 0.313 115 V C -2.202 173.980 176.094 0.148 0.000 1.060 115 V CA -2.551 59.807 62.300 0.097 0.000 0.989 115 V CB 1.622 33.450 31.823 0.007 0.000 1.041 115 V HN 0.593 nan 8.190 nan 0.000 0.459 116 P HA 0.469 nan 4.420 nan 0.000 0.278 116 P C -2.793 174.552 177.300 0.076 0.000 1.238 116 P CA -1.611 61.525 63.100 0.059 0.000 0.794 116 P CB -0.028 31.542 31.700 -0.217 0.000 0.955 117 P HA 0.104 nan 4.420 nan 0.000 0.271 117 P C -1.856 175.495 177.300 0.086 0.000 1.218 117 P CA -1.132 62.015 63.100 0.080 0.000 0.780 117 P CB -0.520 31.226 31.700 0.077 0.000 0.901 118 P HA -0.268 nan 4.420 nan 0.000 0.219 118 P C 1.353 178.695 177.300 0.069 0.000 1.158 118 P CA 1.934 65.073 63.100 0.063 0.000 0.895 118 P CB -0.236 31.489 31.700 0.041 0.000 0.792 119 R N -0.821 119.715 120.500 0.059 0.000 2.193 119 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 119 R C 2.020 178.355 176.300 0.059 0.000 1.110 119 R CA 1.536 57.664 56.100 0.047 0.000 0.988 119 R CB -1.211 29.112 30.300 0.039 0.000 0.871 119 R HN 0.103 nan 8.270 nan 0.000 0.458 120 A N 1.932 124.816 122.820 0.107 0.000 1.930 120 A HA 0.081 4.400 4.320 -0.000 0.000 0.215 120 A C 2.252 179.960 177.584 0.207 0.000 1.176 120 A CA 0.593 52.708 52.037 0.131 0.000 0.632 120 A CB -0.264 18.875 19.000 0.231 0.000 0.819 120 A HN 0.246 nan 8.150 nan 0.000 0.445 121 L N -1.043 120.349 121.223 0.282 0.000 2.141 121 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 121 L C 2.757 179.708 176.870 0.136 0.000 1.094 121 L CA 0.982 56.036 54.840 0.357 0.000 0.763 121 L CB -0.450 41.791 42.059 0.305 0.000 0.908 121 L HN 0.320 nan 8.230 nan 0.000 0.437 122 R N 0.080 120.612 120.500 0.053 0.000 2.090 122 R HA -0.049 4.290 4.340 -0.000 0.000 0.228 122 R C 2.481 178.747 176.300 -0.056 0.000 1.110 122 R CA 1.135 57.218 56.100 -0.028 0.000 0.973 122 R CB -0.355 29.933 30.300 -0.019 0.000 0.869 122 R HN 0.327 nan 8.270 nan 0.000 0.440 123 A N 1.181 123.976 122.820 -0.041 0.000 1.933 123 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 123 A C 2.295 179.805 177.584 -0.123 0.000 1.175 123 A CA 1.805 53.790 52.037 -0.086 0.000 0.628 123 A CB -0.456 18.488 19.000 -0.092 0.000 0.814 123 A HN 0.393 nan 8.150 nan 0.000 0.444 124 A N -1.104 121.660 122.820 -0.095 0.000 1.930 124 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 124 A C 2.079 179.594 177.584 -0.116 0.000 1.176 124 A CA 1.337 53.328 52.037 -0.076 0.000 0.632 124 A CB -0.429 18.637 19.000 0.110 0.000 0.819 124 A HN 0.604 nan 8.150 nan 0.000 0.445 125 Q N -0.698 118.970 119.800 -0.221 0.000 2.167 125 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 125 Q C 1.936 177.807 176.000 -0.215 0.000 0.970 125 Q CA 1.480 57.065 55.803 -0.365 0.000 0.855 125 Q CB -0.181 28.264 28.738 -0.488 0.000 0.911 125 Q HN 0.741 nan 8.270 nan 0.000 0.438 126 N N 0.293 118.897 118.700 -0.160 0.000 2.250 126 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 126 N C 1.532 176.974 175.510 -0.114 0.000 1.017 126 N CA 0.415 53.391 53.050 -0.123 0.000 0.866 126 N CB -0.017 38.409 38.487 -0.101 0.000 0.985 126 N HN 0.132 nan 8.380 nan 0.000 0.429 127 L N 0.690 121.835 121.223 -0.131 0.000 1.994 127 L HA -0.030 4.309 4.340 -0.000 0.000 0.208 127 L C 1.859 178.720 176.870 -0.015 0.000 1.071 127 L CA 1.586 56.351 54.840 -0.125 0.000 0.745 127 L CB -0.714 41.180 42.059 -0.275 0.000 0.892 127 L HN 0.257 nan 8.230 nan 0.000 0.431 128 L N -0.551 120.622 121.223 -0.085 0.000 2.083 128 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 128 L C 2.682 179.392 176.870 -0.267 0.000 1.083 128 L CA 1.155 55.878 54.840 -0.194 0.000 0.752 128 L CB -1.112 40.774 42.059 -0.289 0.000 0.899 128 L HN 0.409 nan 8.230 nan 0.000 0.433 129 A N -0.736 121.983 122.820 -0.169 0.000 1.972 129 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 129 A C 2.500 179.998 177.584 -0.143 0.000 1.169 129 A CA 1.756 53.717 52.037 -0.128 0.000 0.635 129 A CB -1.119 17.824 19.000 -0.095 0.000 0.810 129 A HN 0.616 nan 8.150 nan 0.000 0.446 130 c N -0.526 117.993 118.600 -0.135 0.000 2.457 130 c HA 0.132 4.702 4.570 -0.000 0.000 0.278 130 c C 2.881 176.759 174.090 -0.353 0.000 1.309 130 c CA 0.975 57.210 56.329 -0.156 0.000 1.735 130 c CB -1.574 40.904 42.510 -0.054 0.000 1.992 130 c HN 0.587 nan 8.230 nan 0.000 0.493 131 G N 0.618 109.125 108.800 -0.488 0.000 2.469 131 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 131 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 131 G C 1.695 176.246 174.900 -0.582 0.000 1.150 131 G CA 1.583 46.080 45.100 -1.004 0.000 0.763 131 G HN 0.483 nan 8.290 nan 0.000 0.561 132 V N 1.343 121.051 119.914 -0.344 0.000 2.427 132 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 132 V C 3.275 179.270 176.094 -0.165 0.000 1.051 132 V CA 1.816 64.007 62.300 -0.182 0.000 1.048 132 V CB -0.793 30.997 31.823 -0.055 0.000 0.666 132 V HN 0.488 nan 8.190 nan 0.000 0.456 133 A N 0.031 122.743 122.820 -0.181 0.000 1.877 133 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 133 A C 2.176 179.659 177.584 -0.170 0.000 1.186 133 A CA 1.718 53.669 52.037 -0.143 0.000 0.620 133 A CB -0.565 18.359 19.000 -0.126 0.000 0.822 133 A HN 0.494 nan 8.150 nan 0.000 0.443 134 L N -1.437 119.626 121.223 -0.266 0.000 2.376 134 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 134 L C 1.832 178.566 176.870 -0.227 0.000 1.133 134 L CA 0.716 55.395 54.840 -0.268 0.000 0.816 134 L CB -0.419 41.381 42.059 -0.432 0.000 0.933 134 L HN 0.665 nan 8.230 nan 0.000 0.449 135 G N -0.978 107.686 108.800 -0.227 0.000 2.157 135 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.248 135 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.248 135 G C 0.964 175.771 174.900 -0.156 0.000 0.979 135 G CA 0.466 45.477 45.100 -0.148 0.000 0.650 135 G HN 0.426 nan 8.290 nan 0.000 0.529 136 A N -0.817 121.830 122.820 -0.288 0.000 1.970 136 A HA 0.612 4.932 4.320 -0.000 0.000 0.216 136 A C 1.226 178.748 177.584 -0.104 0.000 1.170 136 A CA 1.212 53.114 52.037 -0.224 0.000 0.645 136 A CB 0.078 18.772 19.000 -0.511 0.000 0.816 136 A HN 0.726 nan 8.150 nan 0.000 0.447 137 L N 0.125 121.239 121.223 -0.181 0.000 2.334 137 L HA 0.459 4.798 4.340 -0.000 0.000 0.273 137 L C -0.141 176.721 176.870 -0.013 0.000 1.013 137 L CA -1.122 53.681 54.840 -0.061 0.000 0.816 137 L CB 1.878 43.826 42.059 -0.185 0.000 1.278 137 L HN 0.409 nan 8.230 nan 0.000 0.431 138 R N -0.282 120.267 120.500 0.082 0.000 2.500 138 R HA 0.299 4.639 4.340 -0.000 0.000 0.277 138 R C 0.937 177.354 176.300 0.195 0.000 1.026 138 R CA -0.360 55.796 56.100 0.094 0.000 1.058 138 R CB 0.683 31.026 30.300 0.072 0.000 1.078 138 R HN 0.657 nan 8.270 nan 0.000 0.509 139 S N 0.720 116.510 115.700 0.150 0.000 2.493 139 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 139 S C 0.930 175.642 174.600 0.187 0.000 0.991 139 S CA 0.880 59.199 58.200 0.199 0.000 0.957 139 S CB -0.491 62.772 63.200 0.105 0.000 0.756 139 S HN 0.664 nan 8.310 nan 0.000 0.521 140 N N 1.312 120.085 118.700 0.122 0.000 2.416 140 N HA 0.033 4.773 4.740 -0.000 0.000 0.177 140 N C 0.351 175.889 175.510 0.048 0.000 1.036 140 N CA 0.348 53.415 53.050 0.029 0.000 0.901 140 N CB -0.462 38.024 38.487 -0.003 0.000 0.976 140 N HN 0.779 nan 8.380 nan 0.000 0.444 141 Y N 2.394 122.754 120.300 0.100 0.000 3.161 141 Y HA -0.203 4.347 4.550 -0.000 0.000 0.370 141 Y C -0.468 175.541 175.900 0.182 0.000 1.199 141 Y CA -0.157 58.002 58.100 0.100 0.000 1.581 141 Y CB -0.368 38.151 38.460 0.100 0.000 1.076 141 Y HN -0.027 nan 8.280 nan 0.000 0.602 142 E N 4.585 124.887 120.200 0.170 0.000 2.165 142 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 142 E C -1.056 175.732 176.600 0.314 0.000 0.889 142 E CA -1.160 55.323 56.400 0.138 0.000 0.756 142 E CB 2.125 31.839 29.700 0.022 0.000 1.131 142 E HN 0.551 nan 8.360 nan 0.000 0.411 143 V N 3.375 123.494 119.914 0.341 0.000 2.546 143 V HA 0.292 4.412 4.120 -0.000 0.000 0.284 143 V C 0.116 176.366 176.094 0.261 0.000 1.050 143 V CA -0.253 62.288 62.300 0.401 0.000 0.981 143 V CB 1.049 33.197 31.823 0.542 0.000 0.990 143 V HN 0.593 nan 8.190 nan 0.000 0.474 144 K N 2.009 122.546 120.400 0.228 0.000 2.435 144 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 144 K C 0.079 176.795 176.600 0.193 0.000 0.954 144 K CA -0.466 55.887 56.287 0.109 0.000 0.820 144 K CB 2.134 34.615 32.500 -0.032 0.000 1.292 144 K HN 0.859 nan 8.250 nan 0.000 0.436 145 G N 0.316 109.292 108.800 0.293 0.000 2.537 145 G HA2 0.055 4.015 3.960 -0.000 0.000 0.273 145 G HA3 0.055 4.015 3.960 -0.000 0.000 0.273 145 G C 0.204 175.159 174.900 0.091 0.000 1.189 145 G CA -0.096 45.162 45.100 0.265 0.000 0.881 145 G HN 0.911 nan 8.290 nan 0.000 0.535 146 H N 0.461 119.502 119.070 -0.049 0.000 2.395 146 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 146 H C 2.586 177.838 175.328 -0.127 0.000 1.070 146 H CA 1.159 57.169 56.048 -0.063 0.000 1.356 146 H CB 0.321 30.078 29.762 -0.010 0.000 1.401 146 H HN 0.596 nan 8.280 nan 0.000 0.524 147 R N 0.128 120.568 120.500 -0.101 0.000 2.235 147 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 147 R C 0.677 176.871 176.300 -0.178 0.000 1.059 147 R CA 1.384 57.349 56.100 -0.225 0.000 0.997 147 R CB 0.054 30.114 30.300 -0.400 0.000 0.884 147 R HN 0.269 nan 8.270 nan 0.000 0.462 148 D N 1.055 121.382 120.400 -0.120 0.000 2.347 148 D HA -0.035 4.605 4.640 -0.000 0.000 0.213 148 D C 1.525 177.717 176.300 -0.179 0.000 0.985 148 D CA 0.967 54.912 54.000 -0.091 0.000 0.879 148 D CB 0.842 41.630 40.800 -0.020 0.000 0.919 148 D HN 0.337 nan 8.370 nan 0.000 0.526 149 V N -1.940 117.825 119.914 -0.248 0.000 3.432 149 V HA 0.282 4.401 4.120 -0.000 0.000 0.298 149 V C -0.091 175.928 176.094 -0.124 0.000 1.464 149 V CA -0.332 61.757 62.300 -0.353 0.000 1.046 149 V CB -0.262 31.033 31.823 -0.881 0.000 0.887 149 V HN 0.099 nan 8.190 nan 0.000 0.441 150 Q N -1.005 118.732 119.800 -0.105 0.000 2.574 150 Q HA 0.432 4.772 4.340 -0.000 0.000 0.265 150 Q C -3.349 172.580 176.000 -0.117 0.000 0.975 150 Q CA -1.608 54.151 55.803 -0.073 0.000 0.923 150 Q CB 1.084 29.792 28.738 -0.050 0.000 1.518 150 Q HN 0.087 nan 8.270 nan 0.000 0.401 151 P HA 0.030 nan 4.420 nan 0.000 0.250 151 P C -0.894 176.341 177.300 -0.109 0.000 1.198 151 P CA 0.963 64.013 63.100 -0.084 0.000 1.118 151 P CB 0.202 31.874 31.700 -0.047 0.000 1.208 152 T N 2.028 116.495 114.554 -0.145 0.000 2.786 152 T HA 0.244 4.594 4.350 -0.000 0.000 0.316 152 T C 0.254 174.863 174.700 -0.152 0.000 1.503 152 T CA -0.664 61.349 62.100 -0.144 0.000 1.019 152 T CB 0.664 69.401 68.868 -0.218 0.000 1.415 152 T HN -0.149 nan 8.240 nan 0.000 0.496 153 L N 2.097 123.255 121.223 -0.109 0.000 2.509 153 L HA 0.218 4.557 4.340 -0.000 0.000 0.222 153 L C 2.622 179.371 176.870 -0.201 0.000 1.123 153 L CA 0.989 55.750 54.840 -0.131 0.000 0.856 153 L CB -1.627 40.403 42.059 -0.049 0.000 0.985 153 L HN 0.864 nan 8.230 nan 0.000 0.456 154 S N 1.074 116.666 115.700 -0.179 0.000 2.615 154 S HA -0.239 4.231 4.470 -0.000 0.000 0.330 154 S C -0.384 173.860 174.600 -0.593 0.000 1.300 154 S CA 2.723 60.766 58.200 -0.262 0.000 1.166 154 S CB -0.944 62.321 63.200 0.109 0.000 1.246 154 S HN 0.278 nan 8.310 nan 0.000 0.442 155 P HA 0.157 nan 4.420 nan 0.000 0.218 155 P C 0.670 177.803 177.300 -0.279 0.000 1.149 155 P CA 1.406 64.362 63.100 -0.241 0.000 0.817 155 P CB -0.273 31.389 31.700 -0.064 0.000 0.785 156 G N -0.091 108.557 108.800 -0.253 0.000 3.355 156 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.686 156 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.686 156 G C -0.020 174.887 174.900 0.012 0.000 1.097 156 G CA -0.264 44.819 45.100 -0.029 0.000 0.881 156 G HN -0.079 nan 8.290 nan 0.000 0.550 157 D N 0.876 121.289 120.400 0.022 0.000 2.191 157 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 157 D C 2.474 178.798 176.300 0.040 0.000 1.007 157 D CA 1.855 55.878 54.000 0.038 0.000 0.865 157 D CB 0.107 40.922 40.800 0.026 0.000 0.929 157 D HN 0.646 nan 8.370 nan 0.000 0.447 158 R N -0.777 119.735 120.500 0.020 0.000 2.173 158 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 158 R C 2.027 178.269 176.300 -0.097 0.000 1.035 158 R CA 0.059 56.145 56.100 -0.023 0.000 1.004 158 R CB -0.120 30.179 30.300 -0.001 0.000 0.917 158 R HN 0.158 nan 8.270 nan 0.000 0.462 159 L N 0.012 121.167 121.223 -0.113 0.000 2.131 159 L HA -0.100 4.239 4.340 -0.000 0.000 0.206 159 L C 1.931 178.611 176.870 -0.317 0.000 1.087 159 L CA 1.606 56.268 54.840 -0.296 0.000 0.767 159 L CB -0.708 41.154 42.059 -0.330 0.000 0.917 159 L HN 0.059 nan 8.230 nan 0.000 0.441 160 Y N 0.671 120.786 120.300 -0.307 0.000 2.200 160 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 160 Y C 2.581 178.271 175.900 -0.349 0.000 1.137 160 Y CA 2.082 59.994 58.100 -0.314 0.000 1.163 160 Y CB -0.229 38.108 38.460 -0.205 0.000 0.988 160 Y HN 0.437 nan 8.280 nan 0.000 0.518 161 E N -0.217 119.809 120.200 -0.289 0.000 2.153 161 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 161 E C 1.910 178.276 176.600 -0.391 0.000 0.988 161 E CA 1.336 57.535 56.400 -0.336 0.000 0.811 161 E CB -0.059 29.544 29.700 -0.160 0.000 0.746 161 E HN 0.451 nan 8.360 nan 0.000 0.466 162 I N 1.316 121.652 120.570 -0.389 0.000 2.277 162 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 162 I C 2.525 178.265 176.117 -0.628 0.000 1.094 162 I CA 0.656 61.729 61.300 -0.379 0.000 1.393 162 I CB -1.087 36.728 38.000 -0.307 0.000 1.078 162 I HN 0.230 nan 8.210 nan 0.000 0.417 163 I N -0.378 119.630 120.570 -0.937 0.000 2.756 163 I HA -0.175 3.995 4.170 -0.000 0.000 0.262 163 I C 2.086 177.595 176.117 -1.014 0.000 1.225 163 I CA 1.269 61.742 61.300 -1.379 0.000 1.472 163 I CB -1.241 36.082 38.000 -1.129 0.000 1.094 163 I HN 0.188 nan 8.210 nan 0.000 0.454 164 Q N 0.818 120.022 119.800 -0.993 0.000 2.297 164 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 164 Q C 2.164 177.905 176.000 -0.432 0.000 0.962 164 Q CA 1.688 56.849 55.803 -1.069 0.000 0.879 164 Q CB -0.200 27.959 28.738 -0.965 0.000 0.947 164 Q HN 0.813 nan 8.270 nan 0.000 0.462 165 T N -2.390 112.011 114.554 -0.255 0.000 3.067 165 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 165 T C 0.240 175.056 174.700 0.194 0.000 1.110 165 T CA -0.385 61.706 62.100 -0.015 0.000 1.113 165 T CB 0.003 68.885 68.868 0.023 0.000 0.917 165 T HN 0.083 nan 8.240 nan 0.000 0.499 166 W N 2.281 123.553 121.300 -0.047 0.000 2.209 166 W HA 0.407 5.067 4.660 -0.000 0.000 0.344 166 W C 1.961 178.536 176.519 0.093 0.000 1.285 166 W CA -1.043 56.326 57.345 0.040 0.000 1.267 166 W CB 0.040 29.544 29.460 0.074 0.000 1.167 166 W HN 0.116 nan 8.180 nan 0.000 0.574 167 S N 1.112 116.987 115.700 0.291 0.000 2.402 167 S HA -0.252 4.218 4.470 -0.000 0.000 0.233 167 S C 1.240 175.938 174.600 0.163 0.000 1.030 167 S CA 1.724 60.046 58.200 0.204 0.000 1.003 167 S CB -0.221 63.094 63.200 0.191 0.000 0.813 167 S HN 0.483 nan 8.310 nan 0.000 0.477 168 H N -1.517 117.591 119.070 0.064 0.000 2.549 168 H HA 0.295 4.851 4.556 -0.000 0.000 0.279 168 H C -0.430 174.954 175.328 0.093 0.000 1.018 168 H CA -0.419 55.602 56.048 -0.045 0.000 1.175 168 H CB -0.214 29.328 29.762 -0.368 0.000 1.485 168 H HN 0.426 nan 8.280 nan 0.000 0.543 169 Y N 2.789 123.192 120.300 0.171 0.000 2.496 169 Y HA 0.203 4.753 4.550 -0.000 0.000 0.334 169 Y C -0.156 175.782 175.900 0.062 0.000 1.080 169 Y CA -0.504 57.663 58.100 0.112 0.000 1.355 169 Y CB 0.258 38.749 38.460 0.051 0.000 1.193 169 Y HN -0.027 nan 8.280 nan 0.000 0.523 170 R N 5.005 125.143 120.500 -0.602 0.000 2.670 170 R HA 0.610 4.950 4.340 -0.000 0.000 0.289 170 R C 0.160 176.117 176.300 -0.571 0.000 0.965 170 R CA -0.433 55.415 56.100 -0.420 0.000 0.899 170 R CB 1.400 31.617 30.300 -0.139 0.000 1.173 170 R HN 0.929 nan 8.270 nan 0.000 0.456 171 A N 0.000 122.666 122.820 -0.256 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 51.971 52.037 -0.111 0.000 0.836 171 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486