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 5tsw_1_A DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NPQAEGQLQW SNRRANALLA NGVELRDNQL VVPIEGLFLI DATA SEQUENCE YSQVLFKGQG cPSTHVLLTH TISRIAVSYQ TKVNLLSAIK SPcQRETPEG DATA SEQUENCE AEAKPWYEPI YLGGVFQLEK GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.604 174.600 0.007 0.000 1.055 9 S CA 0.000 58.203 58.200 0.004 0.000 1.107 9 S CB 0.000 63.204 63.200 0.007 0.000 0.593 10 D N 1.581 121.984 120.400 0.006 0.000 2.433 10 D HA 0.191 nan 4.640 nan 0.000 0.211 10 D C -0.222 176.086 176.300 0.012 0.000 1.114 10 D CA 0.815 54.819 54.000 0.007 0.000 0.837 10 D CB 0.019 40.821 40.800 0.003 0.000 0.984 10 D HN 0.480 8.852 8.370 0.003 0.000 0.505 11 K N -0.477 119.931 120.400 0.013 0.000 2.276 11 K HA 0.387 nan 4.320 nan 0.000 0.283 11 K C -2.739 173.889 176.600 0.046 0.000 1.044 11 K CA -1.841 54.458 56.287 0.020 0.000 0.944 11 K CB 0.599 33.103 32.500 0.006 0.000 1.012 11 K HN -0.259 7.997 8.250 0.010 0.000 0.472 12 P HA -0.158 nan 4.420 nan 0.000 0.260 12 P C -2.581 174.792 177.300 0.122 0.000 1.185 12 P CA 0.254 63.421 63.100 0.111 0.000 0.763 12 P CB 0.021 31.843 31.700 0.203 0.000 0.776 13 V N 4.440 124.396 119.914 0.070 0.000 3.114 13 V HA 0.924 nan 4.120 nan 0.000 0.308 13 V C -2.701 173.399 176.094 0.009 0.000 1.168 13 V CA -2.465 59.873 62.300 0.063 0.000 1.015 13 V CB 4.706 36.569 31.823 0.067 0.000 1.050 13 V HN 0.153 8.371 8.190 0.046 0.000 0.433 14 A N 4.343 127.160 122.820 -0.007 0.000 2.594 14 A HA 0.641 nan 4.320 nan 0.000 0.296 14 A C -3.172 174.405 177.584 -0.012 0.000 1.061 14 A CA -0.033 51.962 52.037 -0.070 0.000 0.689 14 A CB 3.224 22.085 19.000 -0.231 0.000 1.280 14 A HN 0.361 8.532 8.150 0.034 0.000 0.406 15 H N 1.723 120.735 119.070 -0.097 0.000 2.941 15 H HA 0.330 nan 4.556 nan 0.000 0.291 15 H C -1.734 173.593 175.328 -0.000 0.000 1.361 15 H CA 0.049 56.078 56.048 -0.031 0.000 1.606 15 H CB 1.416 31.242 29.762 0.107 0.000 1.848 15 H HN 0.197 8.378 8.280 0.015 0.108 0.601 16 V N 2.488 122.219 119.914 -0.305 0.000 2.837 16 V HA 0.829 nan 4.120 nan 0.000 0.310 16 V C -2.328 173.771 176.094 0.008 0.000 1.059 16 V CA -2.906 59.332 62.300 -0.103 0.000 1.004 16 V CB 2.147 33.939 31.823 -0.051 0.000 1.045 16 V HN 0.753 8.678 8.190 -0.440 0.000 0.465 17 V N -3.699 116.366 119.914 0.252 0.000 3.126 17 V HA 0.906 nan 4.120 nan 0.000 0.314 17 V C -1.648 174.672 176.094 0.376 0.000 1.138 17 V CA -3.447 59.078 62.300 0.377 0.000 1.034 17 V CB 4.098 36.072 31.823 0.251 0.000 1.075 17 V HN 0.749 9.070 8.190 0.218 0.000 0.442 18 A N 0.693 123.621 122.820 0.181 0.000 2.454 18 A HA -0.016 nan 4.320 nan 0.000 0.260 18 A C -1.006 176.522 177.584 -0.094 0.000 1.106 18 A CA -0.007 51.905 52.037 -0.209 0.000 0.780 18 A CB -0.101 18.712 19.000 -0.312 0.000 1.044 18 A HN -0.224 8.083 8.150 0.262 0.000 0.498 19 N N 5.766 124.357 118.700 -0.181 0.000 2.440 19 N HA -0.003 nan 4.740 nan 0.000 0.265 19 N C 0.169 175.707 175.510 0.046 0.000 1.239 19 N CA -2.151 50.867 53.050 -0.054 0.000 0.909 19 N CB 0.991 39.426 38.487 -0.086 0.000 1.066 19 N HN 0.055 8.149 8.380 -0.288 0.113 0.474 20 P HA -0.165 nan 4.420 nan 0.000 0.226 20 P C -0.304 177.191 177.300 0.327 0.000 1.153 20 P CA 1.468 64.803 63.100 0.392 0.000 0.777 20 P CB 0.372 32.189 31.700 0.196 0.000 0.794 21 Q N -0.903 119.006 119.800 0.181 0.000 2.096 21 Q HA -0.131 nan 4.340 nan 0.000 0.197 21 Q C -0.130 175.949 176.000 0.130 0.000 0.964 21 Q CA 0.966 56.840 55.803 0.118 0.000 0.838 21 Q CB 0.460 29.232 28.738 0.056 0.000 0.906 21 Q HN 0.043 8.694 8.270 0.130 -0.303 0.444 22 A N 0.243 123.105 122.820 0.069 0.000 2.568 22 A HA -0.239 nan 4.320 nan 0.000 0.273 22 A C -0.300 177.340 177.584 0.093 0.000 0.978 22 A CA 0.715 52.739 52.037 -0.022 0.000 0.946 22 A CB -0.112 18.722 19.000 -0.277 0.000 0.842 22 A HN -0.566 7.748 8.150 0.031 -0.145 0.484 23 E N 3.495 123.721 120.200 0.043 0.000 1.909 23 E HA -0.184 nan 4.350 nan 0.000 0.253 23 E C 0.958 177.593 176.600 0.057 0.000 1.268 23 E CA -0.687 55.745 56.400 0.053 0.000 0.999 23 E CB -1.996 27.714 29.700 0.016 0.000 1.072 23 E HN 0.591 8.956 8.360 0.008 0.000 0.428 24 G N 2.352 111.237 108.800 0.142 0.000 2.258 24 G HA2 -0.383 nan 3.960 nan 0.000 0.274 24 G HA3 -0.383 nan 3.960 nan 0.000 0.274 24 G C -1.070 173.859 174.900 0.048 0.000 1.021 24 G CA 0.215 45.389 45.100 0.122 0.000 0.798 24 G HN 0.295 8.706 8.290 0.233 0.019 0.507 25 Q N -1.629 118.145 119.800 -0.044 0.000 2.456 25 Q HA 0.143 nan 4.340 nan 0.000 0.283 25 Q C -2.175 173.568 176.000 -0.429 0.000 1.084 25 Q CA -1.217 54.482 55.803 -0.173 0.000 0.801 25 Q CB 3.010 31.665 28.738 -0.140 0.000 1.434 25 Q HN -0.590 7.637 8.270 -0.028 0.026 0.419 26 L N 0.998 121.954 121.223 -0.446 0.000 2.268 26 L HA 0.184 nan 4.340 nan 0.000 0.289 26 L C -1.131 175.327 176.870 -0.686 0.000 1.064 26 L CA -0.680 53.739 54.840 -0.703 0.000 0.824 26 L CB 0.655 42.306 42.059 -0.680 0.000 1.202 26 L HN 0.086 8.129 8.230 -0.312 0.000 0.433 27 Q N 7.579 126.970 119.800 -0.682 0.000 2.413 27 Q HA 0.241 nan 4.340 nan 0.000 0.258 27 Q C -0.627 175.136 176.000 -0.394 0.000 1.037 27 Q CA -1.915 53.614 55.803 -0.457 0.000 0.764 27 Q CB 1.734 30.312 28.738 -0.267 0.000 1.217 27 Q HN 0.069 7.879 8.270 -0.767 0.000 0.490 28 W N 7.008 128.260 121.300 -0.079 0.000 2.231 28 W HA -0.231 nan 4.660 nan 0.000 0.341 28 W C -0.623 175.876 176.519 -0.033 0.000 1.298 28 W CA 1.448 58.772 57.345 -0.035 0.000 1.266 28 W CB 0.589 30.069 29.460 0.033 0.000 1.172 28 W HN 0.051 8.198 8.180 -0.453 -0.238 0.568 29 S N 0.881 116.734 115.700 0.254 0.000 2.541 29 S HA 0.319 nan 4.470 nan 0.000 0.271 29 S C -0.978 173.695 174.600 0.121 0.000 1.133 29 S CA -1.491 56.789 58.200 0.135 0.000 0.876 29 S CB 1.735 64.984 63.200 0.081 0.000 1.105 29 S HN 0.666 9.184 8.310 0.347 0.000 0.470 30 N N 4.512 123.260 118.700 0.080 0.000 2.204 30 N HA 0.156 nan 4.740 nan 0.000 0.219 30 N C -0.038 175.511 175.510 0.064 0.000 1.151 30 N CA 0.179 53.268 53.050 0.066 0.000 0.867 30 N CB 0.021 38.530 38.487 0.037 0.000 1.043 30 N HN 0.502 8.923 8.380 0.067 0.000 0.516 31 R N -2.630 117.908 120.500 0.063 0.000 3.179 31 R HA 0.131 nan 4.340 nan 0.000 0.317 31 R C -0.537 175.800 176.300 0.061 0.000 1.331 31 R CA -0.074 56.058 56.100 0.054 0.000 1.184 31 R CB -0.670 29.656 30.300 0.042 0.000 1.408 31 R HN -0.256 7.984 8.270 0.067 0.071 0.598 32 R N -0.086 120.460 120.500 0.076 0.000 2.837 32 R HA 0.132 nan 4.340 nan 0.000 0.271 32 R C -1.343 175.007 176.300 0.084 0.000 0.993 32 R CA -1.200 54.949 56.100 0.081 0.000 0.931 32 R CB 2.608 32.968 30.300 0.100 0.000 1.206 32 R HN -0.544 7.697 8.270 0.084 0.080 0.474 33 A N 1.546 124.411 122.820 0.074 0.000 2.561 33 A HA -0.195 nan 4.320 nan 0.000 0.234 33 A C -0.372 177.262 177.584 0.083 0.000 1.055 33 A CA 1.087 53.164 52.037 0.066 0.000 0.756 33 A CB -0.046 18.987 19.000 0.054 0.000 0.986 33 A HN 0.326 8.518 8.150 0.069 0.000 0.505 34 N N -2.731 116.009 118.700 0.067 0.000 2.754 34 N HA -0.361 nan 4.740 nan 0.000 0.248 34 N C -1.499 174.091 175.510 0.133 0.000 1.093 34 N CA 1.193 54.282 53.050 0.065 0.000 0.699 34 N CB -1.240 37.275 38.487 0.046 0.000 1.016 34 N HN 0.279 8.690 8.380 0.052 0.000 0.552 35 A N -3.843 119.059 122.820 0.138 0.000 2.330 35 A HA 0.480 nan 4.320 nan 0.000 0.329 35 A C -1.236 176.428 177.584 0.133 0.000 1.135 35 A CA -1.285 50.866 52.037 0.191 0.000 0.817 35 A CB 3.086 22.172 19.000 0.143 0.000 1.269 35 A HN -0.452 7.749 8.150 0.099 0.008 0.469 36 L N -0.917 120.390 121.223 0.141 0.000 2.376 36 L HA 0.396 nan 4.340 nan 0.000 0.258 36 L C -1.465 175.429 176.870 0.039 0.000 1.013 36 L CA -0.481 54.411 54.840 0.086 0.000 0.822 36 L CB 4.007 46.126 42.059 0.099 0.000 1.388 36 L HN 0.507 8.725 8.230 0.177 0.119 0.413 37 L N 1.224 122.458 121.223 0.019 0.000 2.868 37 L HA 0.123 nan 4.340 nan 0.000 0.235 37 L C -2.151 174.719 176.870 0.000 0.000 0.993 37 L CA 0.717 55.551 54.840 -0.010 0.000 1.070 37 L CB 0.912 42.963 42.059 -0.015 0.000 1.371 37 L HN 0.228 8.474 8.230 0.026 0.000 0.554 38 A N 3.317 126.139 122.820 0.004 0.000 2.532 38 A HA 0.483 nan 4.320 nan 0.000 0.290 38 A C -1.035 176.559 177.584 0.016 0.000 1.143 38 A CA -0.880 51.164 52.037 0.012 0.000 0.728 38 A CB 3.342 22.353 19.000 0.018 0.000 1.317 38 A HN 0.643 8.686 8.150 0.001 0.108 0.414 39 N N -1.283 117.427 118.700 0.017 0.000 2.716 39 N HA -0.383 nan 4.740 nan 0.000 0.250 39 N C -0.062 175.464 175.510 0.026 0.000 1.033 39 N CA 0.994 54.058 53.050 0.022 0.000 0.727 39 N CB -1.599 36.906 38.487 0.028 0.000 0.950 39 N HN 0.712 9.101 8.380 0.015 0.000 0.541 40 G N -7.273 101.536 108.800 0.014 0.000 2.307 40 G HA2 -0.418 nan 3.960 nan 0.000 0.210 40 G HA3 -0.418 nan 3.960 nan 0.000 0.210 40 G C -0.930 173.966 174.900 -0.007 0.000 1.005 40 G CA -0.149 44.958 45.100 0.011 0.000 0.634 40 G HN -0.223 8.053 8.290 0.009 0.019 0.496 41 V N 4.170 124.074 119.914 -0.017 0.000 2.521 41 V HA -0.126 nan 4.120 nan 0.000 0.286 41 V C -0.630 175.426 176.094 -0.062 0.000 1.034 41 V CA 0.908 63.170 62.300 -0.062 0.000 1.045 41 V CB -0.741 31.027 31.823 -0.090 0.000 0.974 41 V HN -0.651 7.538 8.190 -0.001 0.000 0.480 42 E N 5.435 125.592 120.200 -0.070 0.000 2.227 42 E HA 0.311 nan 4.350 nan 0.000 0.268 42 E C -1.530 175.034 176.600 -0.061 0.000 0.907 42 E CA -2.645 53.724 56.400 -0.052 0.000 0.786 42 E CB 3.186 32.866 29.700 -0.033 0.000 1.191 42 E HN -0.285 8.025 8.360 -0.083 0.000 0.411 43 L N 1.800 123.001 121.223 -0.038 0.000 2.295 43 L HA 0.235 nan 4.340 nan 0.000 0.288 43 L C -0.747 176.123 176.870 -0.000 0.000 1.079 43 L CA -0.347 54.481 54.840 -0.019 0.000 0.830 43 L CB 0.267 42.331 42.059 0.009 0.000 1.200 43 L HN 0.470 8.683 8.230 -0.027 0.000 0.438 44 R N 6.272 126.772 120.500 0.001 0.000 2.473 44 R HA 0.184 nan 4.340 nan 0.000 0.303 44 R C -1.676 174.637 176.300 0.022 0.000 1.002 44 R CA -1.010 55.094 56.100 0.007 0.000 0.884 44 R CB 1.627 31.922 30.300 -0.008 0.000 1.173 44 R HN 0.706 8.971 8.270 -0.009 0.000 0.464 45 D N 6.524 126.941 120.400 0.028 0.000 2.947 45 D HA -0.275 nan 4.640 nan 0.000 0.224 45 D C -0.548 175.790 176.300 0.063 0.000 1.132 45 D CA 1.249 55.269 54.000 0.033 0.000 0.801 45 D CB -1.379 39.434 40.800 0.022 0.000 1.097 45 D HN 0.644 9.028 8.370 0.023 0.000 0.431 46 N N -6.708 112.049 118.700 0.094 0.000 2.863 46 N HA -0.480 nan 4.740 nan 0.000 0.245 46 N C -1.586 174.097 175.510 0.287 0.000 1.001 46 N CA 1.717 54.880 53.050 0.189 0.000 0.901 46 N CB -0.184 38.378 38.487 0.124 0.000 1.124 46 N HN 0.341 8.767 8.380 0.076 0.000 0.582 47 Q N -4.310 115.585 119.800 0.159 0.000 2.297 47 Q HA 0.461 nan 4.340 nan 0.000 0.269 47 Q C -1.427 174.589 176.000 0.026 0.000 1.051 47 Q CA -1.748 54.131 55.803 0.127 0.000 0.869 47 Q CB 3.532 32.307 28.738 0.062 0.000 1.346 47 Q HN -0.828 7.313 8.270 0.101 0.190 0.457 48 L N 0.459 121.653 121.223 -0.049 0.000 2.295 48 L HA 0.637 nan 4.340 nan 0.000 0.285 48 L C -1.426 175.345 176.870 -0.165 0.000 1.035 48 L CA -0.842 53.876 54.840 -0.203 0.000 0.806 48 L CB 1.543 43.312 42.059 -0.484 0.000 1.214 48 L HN 0.071 8.320 8.230 0.030 0.000 0.426 49 V N 4.076 123.900 119.914 -0.149 0.000 2.384 49 V HA 0.454 nan 4.120 nan 0.000 0.287 49 V C -0.190 175.809 176.094 -0.159 0.000 1.020 49 V CA -1.374 60.849 62.300 -0.129 0.000 0.850 49 V CB 0.665 32.443 31.823 -0.076 0.000 0.987 49 V HN 0.069 8.175 8.190 -0.140 0.000 0.436 50 V N 7.383 127.176 119.914 -0.202 0.000 2.521 50 V HA 0.151 nan 4.120 nan 0.000 0.286 50 V C -0.802 175.244 176.094 -0.080 0.000 1.034 50 V CA -1.112 61.044 62.300 -0.240 0.000 1.045 50 V CB -0.430 31.189 31.823 -0.340 0.000 0.974 50 V HN 0.417 8.489 8.190 -0.196 0.000 0.480 51 P HA 0.112 nan 4.420 nan 0.000 0.251 51 P C -1.728 175.613 177.300 0.069 0.000 1.223 51 P CA 0.904 64.023 63.100 0.031 0.000 0.796 51 P CB 0.517 32.240 31.700 0.037 0.000 1.068 52 I N -5.657 114.993 120.570 0.133 0.000 3.021 52 I HA 0.055 nan 4.170 nan 0.000 0.305 52 I C -2.037 174.209 176.117 0.216 0.000 1.434 52 I CA -2.080 59.302 61.300 0.137 0.000 0.969 52 I CB 2.453 40.518 38.000 0.108 0.000 1.328 52 I HN -0.779 7.498 8.210 0.181 0.042 0.486 53 E N 2.005 122.292 120.200 0.146 0.000 2.409 53 E HA 0.018 nan 4.350 nan 0.000 0.257 53 E C -1.024 175.651 176.600 0.125 0.000 1.150 53 E CA 0.882 57.377 56.400 0.158 0.000 0.942 53 E CB 0.878 30.629 29.700 0.085 0.000 0.979 53 E HN 0.292 8.710 8.360 0.096 0.000 0.447 54 G N -0.453 108.413 108.800 0.110 0.000 2.359 54 G HA2 -0.181 nan 3.960 nan 0.000 0.303 54 G HA3 -0.181 nan 3.960 nan 0.000 0.303 54 G C -2.712 172.123 174.900 -0.108 0.000 1.293 54 G CA -0.614 44.442 45.100 -0.073 0.000 0.964 54 G HN 0.120 8.515 8.290 0.175 0.000 0.531 55 L N -0.397 120.700 121.223 -0.209 0.000 2.417 55 L HA 0.506 nan 4.340 nan 0.000 0.268 55 L C -0.632 176.028 176.870 -0.351 0.000 1.158 55 L CA 0.732 55.497 54.840 -0.126 0.000 0.819 55 L CB 0.694 42.696 42.059 -0.096 0.000 1.112 55 L HN 0.132 8.228 8.230 -0.223 0.000 0.458 56 F N 0.428 120.429 119.950 0.085 0.000 2.615 56 F HA 0.393 nan 4.527 nan 0.000 0.312 56 F C -1.981 173.910 175.800 0.152 0.000 1.119 56 F CA -0.927 57.136 58.000 0.103 0.000 0.979 56 F CB 4.547 43.609 39.000 0.104 0.000 1.266 56 F HN -0.001 8.437 8.300 0.230 0.000 0.444 57 L N 4.051 125.476 121.223 0.336 0.000 2.264 57 L HA 0.800 nan 4.340 nan 0.000 0.289 57 L C -2.028 175.069 176.870 0.378 0.000 1.044 57 L CA -1.020 54.013 54.840 0.321 0.000 0.807 57 L CB 1.596 43.812 42.059 0.261 0.000 1.192 57 L HN 0.755 9.169 8.230 0.307 0.000 0.425 58 I N 2.626 123.428 120.570 0.387 0.000 2.436 58 I HA 0.838 nan 4.170 nan 0.000 0.289 58 I C -2.657 173.640 176.117 0.300 0.000 1.010 58 I CA -1.879 59.569 61.300 0.248 0.000 1.098 58 I CB 2.080 40.173 38.000 0.155 0.000 1.266 58 I HN 0.653 9.128 8.210 0.442 0.000 0.434 59 Y N 2.478 122.883 120.300 0.176 0.000 2.609 59 Y HA 0.975 nan 4.550 nan 0.000 0.342 59 Y C -2.525 173.403 175.900 0.046 0.000 1.058 59 Y CA -3.098 55.048 58.100 0.078 0.000 1.055 59 Y CB 2.841 41.417 38.460 0.193 0.000 1.292 59 Y HN 0.253 8.355 8.280 -0.297 0.000 0.476 60 S N -1.641 113.973 115.700 -0.143 0.000 2.556 60 S HA 0.440 nan 4.470 nan 0.000 0.280 60 S C -2.770 171.626 174.600 -0.339 0.000 1.141 60 S CA 0.212 58.285 58.200 -0.212 0.000 0.883 60 S CB 2.349 65.379 63.200 -0.284 0.000 1.103 60 S HN 0.427 8.507 8.310 -0.384 0.000 0.453 61 Q N 4.748 124.258 119.800 -0.483 0.000 2.331 61 Q HA 0.897 nan 4.340 nan 0.000 0.272 61 Q C -2.644 173.129 176.000 -0.378 0.000 1.062 61 Q CA -1.331 54.235 55.803 -0.395 0.000 0.806 61 Q CB 4.830 33.271 28.738 -0.495 0.000 1.312 61 Q HN 0.413 8.290 8.270 -0.654 0.000 0.431 62 V N 0.125 119.846 119.914 -0.321 0.000 2.876 62 V HA 0.647 nan 4.120 nan 0.000 0.312 62 V C -3.017 172.845 176.094 -0.387 0.000 1.085 62 V CA -2.389 59.630 62.300 -0.468 0.000 0.945 62 V CB 3.087 34.419 31.823 -0.820 0.000 1.017 62 V HN 0.489 8.582 8.190 -0.161 0.000 0.428 63 L N 1.877 122.871 121.223 -0.383 0.000 2.346 63 L HA 0.948 nan 4.340 nan 0.000 0.274 63 L C -2.182 174.481 176.870 -0.345 0.000 1.007 63 L CA -1.402 53.327 54.840 -0.185 0.000 0.818 63 L CB 3.608 45.682 42.059 0.025 0.000 1.284 63 L HN 0.146 8.157 8.230 -0.366 0.000 0.424 64 F N 3.738 123.792 119.950 0.173 0.000 2.532 64 F HA 0.792 nan 4.527 nan 0.000 0.321 64 F C -1.742 173.974 175.800 -0.140 0.000 1.089 64 F CA -1.393 56.678 58.000 0.119 0.000 0.926 64 F CB 4.211 43.398 39.000 0.311 0.000 1.168 64 F HN 0.524 8.921 8.300 0.331 0.102 0.459 65 K N 2.277 122.489 120.400 -0.315 0.000 2.512 65 K HA 0.786 nan 4.320 nan 0.000 0.263 65 K C -1.830 174.063 176.600 -1.179 0.000 0.966 65 K CA -1.656 54.060 56.287 -0.950 0.000 0.851 65 K CB 4.440 36.554 32.500 -0.644 0.000 1.395 65 K HN 0.756 8.861 8.250 -0.069 0.104 0.440 66 G N 0.174 108.084 108.800 -1.484 0.000 2.519 66 G HA2 0.048 nan 3.960 nan 0.000 0.292 66 G HA3 0.048 nan 3.960 nan 0.000 0.292 66 G C -3.323 171.185 174.900 -0.652 0.000 1.507 66 G CA 0.848 45.395 45.100 -0.921 0.000 0.806 66 G HN -0.137 7.214 8.290 -1.565 0.000 0.523 67 Q N 0.445 120.125 119.800 -0.201 0.000 2.331 67 Q HA 0.244 nan 4.340 nan 0.000 0.267 67 Q C 0.195 176.251 176.000 0.094 0.000 1.006 67 Q CA -1.329 54.439 55.803 -0.059 0.000 0.818 67 Q CB 1.923 30.629 28.738 -0.053 0.000 1.276 67 Q HN 0.320 8.527 8.270 -0.105 0.000 0.450 68 G N 4.212 113.110 108.800 0.164 0.000 2.880 68 G HA2 -0.420 nan 3.960 nan 0.000 0.617 68 G HA3 -0.420 nan 3.960 nan 0.000 0.617 68 G C -1.706 173.346 174.900 0.254 0.000 1.493 68 G CA -0.072 45.133 45.100 0.175 0.000 0.916 68 G HN -0.084 8.190 8.290 0.162 0.113 0.553 69 c N 0.562 119.260 118.600 0.163 0.000 2.521 69 c HA 0.424 nan 4.570 nan 0.000 0.291 69 c C -0.988 173.149 174.090 0.080 0.000 1.074 69 c CA -2.985 53.422 56.329 0.130 0.000 1.495 69 c CB -0.634 41.904 42.510 0.046 0.000 1.862 69 c HN 0.123 8.423 8.230 0.116 0.000 0.418 70 P HA -0.172 nan 4.420 nan 0.000 0.218 70 P C -0.840 176.461 177.300 0.001 0.000 1.473 70 P CA 0.677 63.805 63.100 0.047 0.000 0.957 70 P CB -1.716 30.020 31.700 0.061 0.000 1.772 71 S N 2.679 118.367 115.700 -0.021 0.000 3.251 71 S HA -0.446 nan 4.470 nan 0.000 0.633 71 S C -0.922 173.576 174.600 -0.169 0.000 2.788 71 S CA 1.301 59.444 58.200 -0.094 0.000 3.086 71 S CB -0.286 62.865 63.200 -0.082 0.000 0.327 71 S HN 0.592 8.830 8.310 0.002 0.073 1.718 72 T N 0.886 115.254 114.554 -0.309 0.000 0.541 72 T HA -0.251 nan 4.350 nan 0.000 0.774 72 T C -0.881 173.555 174.700 -0.440 0.000 0.992 72 T CA 1.377 63.273 62.100 -0.339 0.000 4.077 72 T CB 0.330 69.129 68.868 -0.115 0.000 2.303 72 T HN 0.128 8.185 8.240 -0.305 0.000 0.398 73 H N -0.091 118.954 119.070 -0.042 0.000 2.800 73 H HA 0.230 nan 4.556 nan 0.000 0.322 73 H C -0.908 174.365 175.328 -0.092 0.000 0.979 73 H CA -0.594 55.405 56.048 -0.082 0.000 1.277 73 H CB 1.592 31.303 29.762 -0.084 0.000 1.484 73 H HN 0.123 8.333 8.280 -0.116 0.000 0.512 74 V N 4.986 124.886 119.914 -0.024 0.000 2.732 74 V HA 0.046 nan 4.120 nan 0.000 0.297 74 V C -1.103 174.891 176.094 -0.167 0.000 1.060 74 V CA -0.483 61.755 62.300 -0.102 0.000 1.038 74 V CB 0.643 32.315 31.823 -0.252 0.000 1.003 74 V HN 0.446 8.608 8.190 -0.045 0.000 0.481 75 L N 2.017 123.154 121.223 -0.143 0.000 2.381 75 L HA 0.531 nan 4.340 nan 0.000 0.274 75 L C -1.013 175.741 176.870 -0.193 0.000 0.988 75 L CA -1.206 53.541 54.840 -0.156 0.000 0.824 75 L CB 2.620 44.628 42.059 -0.084 0.000 1.263 75 L HN -0.070 8.104 8.230 -0.094 0.000 0.410 76 L N 3.752 124.812 121.223 -0.271 0.000 2.282 76 L HA 0.498 nan 4.340 nan 0.000 0.288 76 L C -1.049 175.742 176.870 -0.131 0.000 1.033 76 L CA -1.925 52.683 54.840 -0.386 0.000 0.807 76 L CB 0.223 41.835 42.059 -0.745 0.000 1.209 76 L HN 0.995 8.964 8.230 -0.255 0.108 0.423 77 T N 1.235 115.781 114.554 -0.013 0.000 2.908 77 T HA 0.698 nan 4.350 nan 0.000 0.290 77 T C -1.804 173.054 174.700 0.263 0.000 1.034 77 T CA -2.279 59.884 62.100 0.106 0.000 1.010 77 T CB 2.696 71.600 68.868 0.060 0.000 1.068 77 T HN 0.733 9.283 8.240 -0.029 -0.328 0.481 78 H N 2.015 121.146 119.070 0.102 0.000 3.026 78 H HA 0.502 nan 4.556 nan 0.000 0.352 78 H C -2.945 172.388 175.328 0.007 0.000 1.090 78 H CA -0.991 55.105 56.048 0.079 0.000 1.268 78 H CB 3.271 33.094 29.762 0.102 0.000 1.816 78 H HN 0.099 8.499 8.280 0.200 0.000 0.518 79 T N 6.128 120.594 114.554 -0.147 0.000 3.295 79 T HA 0.403 nan 4.350 nan 0.000 0.331 79 T C -2.079 172.446 174.700 -0.292 0.000 1.142 79 T CA -0.258 61.700 62.100 -0.238 0.000 1.078 79 T CB 2.271 71.084 68.868 -0.093 0.000 1.150 79 T HN 0.775 9.036 8.240 0.036 0.000 0.465 80 I N 8.721 129.074 120.570 -0.362 0.000 2.312 80 I HA 0.409 nan 4.170 nan 0.000 0.291 80 I C -1.138 174.829 176.117 -0.251 0.000 1.031 80 I CA -0.464 60.624 61.300 -0.354 0.000 1.293 80 I CB 0.440 38.220 38.000 -0.366 0.000 1.403 80 I HN -0.087 7.906 8.210 -0.360 0.000 0.484 81 S N 7.972 123.558 115.700 -0.191 0.000 2.718 81 S HA 0.742 nan 4.470 nan 0.000 0.300 81 S C -1.936 172.576 174.600 -0.148 0.000 1.117 81 S CA -1.195 56.917 58.200 -0.147 0.000 1.002 81 S CB 1.987 65.132 63.200 -0.092 0.000 1.092 81 S HN 0.682 8.776 8.310 -0.178 0.109 0.542 82 R N 1.813 122.234 120.500 -0.131 0.000 2.534 82 R HA 0.785 nan 4.340 nan 0.000 0.301 82 R C -2.116 174.142 176.300 -0.070 0.000 0.961 82 R CA -0.980 55.051 56.100 -0.116 0.000 0.871 82 R CB 3.314 33.533 30.300 -0.135 0.000 1.170 82 R HN 0.569 8.770 8.270 -0.116 0.000 0.446 83 I N 5.668 126.204 120.570 -0.057 0.000 2.466 83 I HA 0.483 nan 4.170 nan 0.000 0.279 83 I C -2.562 173.535 176.117 -0.034 0.000 1.033 83 I CA -2.045 59.232 61.300 -0.037 0.000 1.123 83 I CB 2.820 40.802 38.000 -0.029 0.000 1.237 83 I HN 0.525 8.696 8.210 -0.064 0.000 0.460 84 A N 7.738 130.544 122.820 -0.025 0.000 2.398 84 A HA 0.320 nan 4.320 nan 0.000 0.264 84 A C 0.273 177.850 177.584 -0.011 0.000 1.564 84 A CA -0.508 51.520 52.037 -0.016 0.000 0.828 84 A CB 0.266 19.263 19.000 -0.005 0.000 1.444 84 A HN -0.014 8.123 8.150 -0.022 0.000 0.565 85 V N -2.198 117.714 119.914 -0.004 0.000 0.690 85 V HA -0.441 nan 4.120 nan 0.000 0.092 85 V C -0.027 176.064 176.094 -0.004 0.000 0.792 85 V CA 1.995 64.295 62.300 -0.000 0.000 3.101 85 V CB -0.941 30.883 31.823 0.002 0.000 0.197 85 V HN 0.100 8.387 8.190 -0.000 -0.096 0.104 86 S N 2.721 118.419 115.700 -0.003 0.000 2.158 86 S HA 0.288 nan 4.470 nan 0.000 0.160 86 S C -1.471 173.126 174.600 -0.005 0.000 1.693 86 S CA -0.224 57.974 58.200 -0.004 0.000 1.251 86 S CB 0.152 63.351 63.200 -0.002 0.000 1.153 86 S HN 0.048 8.356 8.310 -0.002 0.000 0.439 87 Y N -0.505 119.791 120.300 -0.007 0.000 2.709 87 Y HA -0.491 nan 4.550 nan 0.000 0.055 87 Y C -2.115 173.782 175.900 -0.006 0.000 1.885 87 Y CA 0.257 58.353 58.100 -0.007 0.000 1.256 87 Y CB -2.440 36.016 38.460 -0.006 0.000 1.910 87 Y HN 0.228 8.502 8.280 -0.010 0.000 0.286 88 Q N 3.216 123.011 119.800 -0.008 0.000 2.729 88 Q HA 0.057 nan 4.340 nan 0.000 0.228 88 Q C -1.059 174.937 176.000 -0.007 0.000 1.021 88 Q CA 0.621 56.421 55.803 -0.006 0.000 0.561 88 Q CB 1.298 30.032 28.738 -0.006 0.000 3.921 88 Q HN 0.458 8.722 8.270 -0.011 0.000 0.430 89 T N 0.133 114.682 114.554 -0.009 0.000 3.295 89 T HA 0.142 nan 4.350 nan 0.000 0.331 89 T C -1.212 173.479 174.700 -0.016 0.000 1.142 89 T CA -0.299 61.795 62.100 -0.010 0.000 1.078 89 T CB 0.527 69.391 68.868 -0.007 0.000 1.150 89 T HN -0.061 8.173 8.240 -0.010 0.000 0.465 90 K N 5.453 125.842 120.400 -0.019 0.000 2.524 90 K HA 0.016 nan 4.320 nan 0.000 0.279 90 K C -1.407 175.176 176.600 -0.028 0.000 0.993 90 K CA 0.857 57.127 56.287 -0.028 0.000 1.030 90 K CB 0.523 33.007 32.500 -0.026 0.000 0.891 90 K HN 0.090 8.331 8.250 -0.015 0.000 0.488 91 V N 4.521 124.411 119.914 -0.040 0.000 2.760 91 V HA 0.224 nan 4.120 nan 0.000 0.309 91 V C -2.030 174.030 176.094 -0.058 0.000 1.077 91 V CA -2.083 60.196 62.300 -0.035 0.000 0.910 91 V CB 3.995 35.803 31.823 -0.024 0.000 1.008 91 V HN 0.143 8.302 8.190 -0.052 0.000 0.424 92 N N 7.546 126.218 118.700 -0.046 0.000 2.468 92 N HA 0.270 nan 4.740 nan 0.000 0.265 92 N C -0.765 174.701 175.510 -0.074 0.000 1.199 92 N CA 1.174 54.186 53.050 -0.063 0.000 0.928 92 N CB 0.076 38.542 38.487 -0.035 0.000 1.059 92 N HN 0.291 8.654 8.380 -0.029 0.000 0.467 93 L N 4.791 125.920 121.223 -0.156 0.000 2.349 93 L HA 0.179 nan 4.340 nan 0.000 0.200 93 L C -0.163 176.673 176.870 -0.058 0.000 1.064 93 L CA 1.705 56.405 54.840 -0.234 0.000 0.821 93 L CB 1.134 42.754 42.059 -0.732 0.000 1.027 93 L HN 0.543 8.661 8.230 -0.187 0.000 0.476 94 L N -4.132 117.027 121.223 -0.107 0.000 2.409 94 L HA 0.393 nan 4.340 nan 0.000 0.262 94 L C -1.948 174.872 176.870 -0.083 0.000 0.992 94 L CA -0.910 53.911 54.840 -0.031 0.000 0.817 94 L CB 4.006 46.045 42.059 -0.033 0.000 1.350 94 L HN -0.522 7.596 8.230 -0.186 0.000 0.411 95 S N 0.853 116.530 115.700 -0.038 0.000 2.535 95 S HA 0.597 nan 4.470 nan 0.000 0.272 95 S C -2.160 172.442 174.600 0.005 0.000 1.149 95 S CA -0.222 57.954 58.200 -0.040 0.000 0.888 95 S CB 1.779 64.963 63.200 -0.026 0.000 1.110 95 S HN -0.163 8.149 8.310 0.003 0.000 0.463 96 A N 5.162 127.998 122.820 0.025 0.000 2.556 96 A HA 0.554 nan 4.320 nan 0.000 0.294 96 A C -2.712 174.915 177.584 0.071 0.000 1.091 96 A CA -0.542 51.532 52.037 0.061 0.000 0.704 96 A CB 3.107 22.166 19.000 0.098 0.000 1.300 96 A HN 0.598 8.761 8.150 0.021 0.000 0.406 97 I N -1.531 119.070 120.570 0.052 0.000 2.686 97 I HA 0.537 nan 4.170 nan 0.000 0.295 97 I C -1.363 174.758 176.117 0.007 0.000 1.114 97 I CA -0.698 60.616 61.300 0.023 0.000 1.038 97 I CB 3.086 41.086 38.000 0.001 0.000 1.238 97 I HN 0.083 8.323 8.210 0.049 0.000 0.420 98 K N 4.333 124.712 120.400 -0.034 0.000 2.477 98 K HA 0.360 nan 4.320 nan 0.000 0.255 98 K C -2.031 174.477 176.600 -0.154 0.000 0.952 98 K CA -1.263 54.985 56.287 -0.065 0.000 0.826 98 K CB 4.302 36.788 32.500 -0.023 0.000 1.331 98 K HN 0.819 8.933 8.250 -0.058 0.100 0.437 99 S N 4.714 120.309 115.700 -0.175 0.000 2.622 99 S HA 0.421 nan 4.470 nan 0.000 0.283 99 S C -1.574 172.824 174.600 -0.338 0.000 1.197 99 S CA -2.356 55.699 58.200 -0.242 0.000 1.146 99 S CB 0.124 63.212 63.200 -0.188 0.000 1.007 99 S HN 0.131 8.359 8.310 -0.137 0.000 0.478 100 P HA -0.035 nan 4.420 nan 0.000 0.216 100 P C -0.919 175.985 177.300 -0.660 0.000 1.153 100 P CA 0.981 63.581 63.100 -0.834 0.000 0.844 100 P CB 0.498 31.151 31.700 -1.745 0.000 0.787 101 c N 0.020 118.320 118.600 -0.500 0.000 2.225 101 c HA 0.271 nan 4.570 nan 0.000 0.323 101 c C 0.234 174.199 174.090 -0.209 0.000 1.164 101 c CA -0.300 55.863 56.329 -0.276 0.000 1.565 101 c CB -1.184 41.244 42.510 -0.136 0.000 2.124 101 c HN 0.118 8.064 8.230 -0.473 0.000 0.461 102 Q N 4.262 123.940 119.800 -0.204 0.000 2.302 102 Q HA -0.163 nan 4.340 nan 0.000 0.202 102 Q C -1.126 174.770 176.000 -0.173 0.000 0.936 102 Q CA 0.704 56.366 55.803 -0.235 0.000 0.886 102 Q CB 0.608 29.249 28.738 -0.163 0.000 0.986 102 Q HN 0.669 8.830 8.270 -0.181 0.000 0.487 103 R N -2.197 118.281 120.500 -0.035 0.000 2.692 103 R HA 0.149 nan 4.340 nan 0.000 0.269 103 R C -2.542 173.806 176.300 0.079 0.000 1.030 103 R CA -0.278 55.858 56.100 0.061 0.000 0.882 103 R CB 2.199 32.507 30.300 0.013 0.000 1.250 103 R HN -0.509 7.735 8.270 -0.043 0.000 0.465 104 E N -0.604 119.647 120.200 0.085 0.000 4.339 104 E HA -0.091 nan 4.350 nan 0.000 0.385 104 E C -2.124 174.489 176.600 0.021 0.000 1.084 104 E CA 0.830 57.256 56.400 0.044 0.000 0.734 104 E CB 0.707 30.430 29.700 0.038 0.000 1.209 104 E HN -0.130 8.291 8.360 0.102 0.000 0.566 105 T N -0.210 114.353 114.554 0.015 0.000 3.680 105 T HA 0.313 nan 4.350 nan 0.000 0.299 105 T C -1.602 173.100 174.700 0.005 0.000 0.922 105 T CA 0.042 62.144 62.100 0.003 0.000 1.100 105 T CB -0.484 68.387 68.868 0.004 0.000 1.149 105 T HN -0.251 8.001 8.240 0.020 0.000 0.507 106 P HA 0.366 nan 4.420 nan 0.000 0.276 106 P C -1.597 175.708 177.300 0.009 0.000 1.252 106 P CA -0.423 62.682 63.100 0.008 0.000 0.802 106 P CB 0.865 32.570 31.700 0.009 0.000 1.035 107 E N -1.201 119.004 120.200 0.008 0.000 2.183 107 E HA 0.168 nan 4.350 nan 0.000 0.271 107 E C -1.034 175.572 176.600 0.010 0.000 0.919 107 E CA -0.280 56.126 56.400 0.010 0.000 0.781 107 E CB 1.237 30.941 29.700 0.008 0.000 1.140 107 E HN 0.183 8.547 8.360 0.007 0.000 0.402 108 G N -1.176 107.631 108.800 0.012 0.000 4.260 108 G HA2 -0.079 nan 3.960 nan 0.000 0.204 108 G HA3 -0.079 nan 3.960 nan 0.000 0.204 108 G C -1.536 173.372 174.900 0.014 0.000 0.952 108 G CA 1.048 46.155 45.100 0.012 0.000 0.815 108 G HN 0.587 8.885 8.290 0.014 0.000 0.465 109 A N -1.243 121.587 122.820 0.015 0.000 2.317 109 A HA 0.134 nan 4.320 nan 0.000 0.291 109 A C -2.459 175.138 177.584 0.021 0.000 1.003 109 A CA -0.096 51.952 52.037 0.018 0.000 0.557 109 A CB 0.659 19.671 19.000 0.020 0.000 1.504 109 A HN -0.245 7.914 8.150 0.015 0.000 0.616 110 E N -1.779 118.436 120.200 0.024 0.000 2.439 110 E HA 0.263 nan 4.350 nan 0.000 0.279 110 E C -2.151 174.468 176.600 0.033 0.000 1.077 110 E CA -0.170 56.248 56.400 0.029 0.000 0.849 110 E CB 0.686 30.400 29.700 0.024 0.000 1.408 110 E HN 0.281 8.655 8.360 0.023 0.000 0.457 111 A N 0.199 123.042 122.820 0.039 0.000 2.435 111 A HA -0.227 nan 4.320 nan 0.000 0.686 111 A C -1.196 176.419 177.584 0.050 0.000 0.138 111 A CA 0.493 52.553 52.037 0.038 0.000 0.024 111 A CB -0.187 18.828 19.000 0.025 0.000 3.974 111 A HN 0.407 8.582 8.150 0.041 0.000 0.548 112 K N -0.644 119.792 120.400 0.060 0.000 2.173 112 K HA 0.067 nan 4.320 nan 0.000 0.323 112 K C -2.957 173.700 176.600 0.095 0.000 1.727 112 K CA -1.476 54.859 56.287 0.081 0.000 0.943 112 K CB -0.045 32.512 32.500 0.095 0.000 1.403 112 K HN 0.386 8.665 8.250 0.050 0.000 0.432 113 P HA 0.132 nan 4.420 nan 0.000 0.266 113 P C -1.124 176.150 177.300 -0.042 0.000 1.215 113 P CA 0.147 63.185 63.100 -0.103 0.000 0.763 113 P CB -0.029 31.596 31.700 -0.125 0.000 0.806 114 W N 3.327 124.535 121.300 -0.154 0.000 2.578 114 W HA 0.198 nan 4.660 nan 0.000 0.346 114 W C -2.911 173.462 176.519 -0.243 0.000 1.075 114 W CA -2.198 55.092 57.345 -0.092 0.000 1.233 114 W CB 1.638 31.064 29.460 -0.057 0.000 1.358 114 W HN 0.705 8.476 8.180 -0.511 0.102 0.574 115 Y N -0.358 120.192 120.300 0.416 0.000 2.406 115 Y HA 0.050 nan 4.550 nan 0.000 0.340 115 Y C -1.463 174.694 175.900 0.429 0.000 0.975 115 Y CA -0.778 57.509 58.100 0.312 0.000 1.056 115 Y CB 2.956 41.506 38.460 0.149 0.000 1.210 115 Y HN -0.153 8.476 8.280 0.582 0.000 0.448 116 E N 3.502 124.093 120.200 0.651 0.000 2.255 116 E HA 0.481 nan 4.350 nan 0.000 0.256 116 E C -2.591 174.297 176.600 0.481 0.000 0.887 116 E CA -3.070 53.635 56.400 0.508 0.000 0.782 116 E CB 2.833 32.798 29.700 0.442 0.000 1.214 116 E HN 0.610 9.253 8.360 0.665 0.116 0.417 117 P HA 0.812 nan 4.420 nan 0.000 0.289 117 P C -2.029 175.431 177.300 0.266 0.000 1.293 117 P CA -1.316 61.937 63.100 0.255 0.000 0.897 117 P CB 2.406 34.227 31.700 0.203 0.000 1.166 118 I N -1.566 119.150 120.570 0.243 0.000 2.571 118 I HA 0.235 nan 4.170 nan 0.000 0.289 118 I C -2.079 174.213 176.117 0.291 0.000 1.115 118 I CA -0.245 61.222 61.300 0.278 0.000 1.045 118 I CB 4.239 42.438 38.000 0.331 0.000 1.238 118 I HN 0.075 8.386 8.210 0.168 0.000 0.424 119 Y N 7.375 127.780 120.300 0.174 0.000 2.376 119 Y HA 0.561 nan 4.550 nan 0.000 0.340 119 Y C -1.908 174.081 175.900 0.148 0.000 0.965 119 Y CA -1.243 56.958 58.100 0.169 0.000 1.078 119 Y CB 1.969 40.530 38.460 0.168 0.000 1.193 119 Y HN 0.039 8.528 8.280 0.348 0.000 0.452 120 L N 7.260 128.274 121.223 -0.348 0.000 2.362 120 L HA 0.437 nan 4.340 nan 0.000 0.271 120 L C -1.666 175.115 176.870 -0.148 0.000 1.002 120 L CA -1.989 52.757 54.840 -0.157 0.000 0.818 120 L CB 3.516 45.423 42.059 -0.253 0.000 1.298 120 L HN 0.965 8.772 8.230 -0.706 0.000 0.420 121 G N -0.498 108.384 108.800 0.136 0.000 2.716 121 G HA2 0.365 nan 3.960 nan 0.000 0.299 121 G HA3 0.365 nan 3.960 nan 0.000 0.299 121 G C -2.030 173.043 174.900 0.288 0.000 1.450 121 G CA 0.560 45.822 45.100 0.270 0.000 0.968 121 G HN -0.257 8.132 8.290 0.164 0.000 0.566 122 G N -1.445 107.557 108.800 0.337 0.000 2.506 122 G HA2 0.023 nan 3.960 nan 0.000 0.292 122 G HA3 0.023 nan 3.960 nan 0.000 0.292 122 G C -3.133 171.827 174.900 0.101 0.000 1.425 122 G CA 0.558 45.770 45.100 0.187 0.000 0.788 122 G HN -0.088 8.438 8.290 0.394 0.000 0.490 123 V N 0.667 120.440 119.914 -0.235 0.000 2.383 123 V HA 0.595 nan 4.120 nan 0.000 0.275 123 V C -0.916 174.848 176.094 -0.550 0.000 1.036 123 V CA -0.274 61.913 62.300 -0.187 0.000 0.889 123 V CB 0.337 32.095 31.823 -0.109 0.000 0.985 123 V HN 0.156 8.153 8.190 -0.322 0.000 0.459 124 F N 7.001 127.026 119.950 0.125 0.000 2.565 124 F HA 0.317 nan 4.527 nan 0.000 0.313 124 F C -1.581 174.313 175.800 0.157 0.000 1.091 124 F CA -1.409 56.662 58.000 0.118 0.000 0.915 124 F CB 4.577 43.641 39.000 0.106 0.000 1.208 124 F HN 0.967 9.344 8.300 0.310 0.109 0.453 125 Q N 3.080 123.040 119.800 0.266 0.000 2.314 125 Q HA 0.348 nan 4.340 nan 0.000 0.257 125 Q C -1.323 174.823 176.000 0.244 0.000 0.975 125 Q CA -0.432 55.499 55.803 0.212 0.000 0.933 125 Q CB -0.032 28.778 28.738 0.119 0.000 1.195 125 Q HN 0.112 8.521 8.270 0.231 0.000 0.426 126 L N 7.298 128.703 121.223 0.302 0.000 2.283 126 L HA 0.492 nan 4.340 nan 0.000 0.259 126 L C -1.304 175.676 176.870 0.183 0.000 1.027 126 L CA -1.564 53.398 54.840 0.203 0.000 0.828 126 L CB 3.839 45.968 42.059 0.116 0.000 1.380 126 L HN 0.636 9.113 8.230 0.412 0.000 0.425 127 E N -0.608 119.651 120.200 0.099 0.000 2.222 127 E HA 0.215 nan 4.350 nan 0.000 0.267 127 E C -1.525 175.110 176.600 0.058 0.000 0.963 127 E CA -2.060 54.388 56.400 0.080 0.000 0.837 127 E CB 2.241 31.971 29.700 0.048 0.000 1.183 127 E HN -0.157 8.529 8.360 0.061 -0.289 0.403 128 K N 1.122 121.557 120.400 0.059 0.000 2.447 128 K HA -0.426 nan 4.320 nan 0.000 0.281 128 K C 0.432 177.038 176.600 0.010 0.000 1.031 128 K CA 1.505 57.816 56.287 0.040 0.000 1.019 128 K CB -0.283 32.242 32.500 0.041 0.000 0.918 128 K HN 0.100 8.387 8.250 0.062 0.000 0.476 129 G N 6.978 115.770 108.800 -0.013 0.000 2.213 129 G HA2 -0.392 nan 3.960 nan 0.000 0.226 129 G HA3 -0.392 nan 3.960 nan 0.000 0.226 129 G C -0.783 174.095 174.900 -0.038 0.000 0.992 129 G CA -0.380 44.706 45.100 -0.022 0.000 0.632 129 G HN 0.846 9.121 8.290 -0.024 0.000 0.511 130 D N 2.873 123.243 120.400 -0.050 0.000 2.382 130 D HA 0.242 nan 4.640 nan 0.000 0.245 130 D C -1.004 175.241 176.300 -0.093 0.000 1.120 130 D CA 0.870 54.833 54.000 -0.063 0.000 0.890 130 D CB 0.466 41.224 40.800 -0.070 0.000 1.201 130 D HN -0.623 7.658 8.370 -0.044 0.062 0.433 131 R N -0.797 119.658 120.500 -0.075 0.000 2.637 131 R HA 0.908 nan 4.340 nan 0.000 0.291 131 R C -1.276 174.984 176.300 -0.067 0.000 0.963 131 R CA -1.829 54.225 56.100 -0.075 0.000 0.901 131 R CB 2.985 33.258 30.300 -0.044 0.000 1.160 131 R HN 0.718 8.953 8.270 -0.058 0.000 0.457 132 L N 1.847 123.039 121.223 -0.052 0.000 2.313 132 L HA 0.546 nan 4.340 nan 0.000 0.283 132 L C -1.173 175.766 176.870 0.115 0.000 1.013 132 L CA -1.049 53.799 54.840 0.013 0.000 0.816 132 L CB 1.796 43.886 42.059 0.051 0.000 1.236 132 L HN 0.841 8.917 8.230 -0.069 0.113 0.419 133 S N 3.330 119.037 115.700 0.011 0.000 2.501 133 S HA 0.363 nan 4.470 nan 0.000 0.301 133 S C -2.155 172.315 174.600 -0.217 0.000 1.096 133 S CA -1.567 56.623 58.200 -0.018 0.000 1.063 133 S CB 2.473 65.668 63.200 -0.009 0.000 1.042 133 S HN 0.183 8.466 8.310 -0.045 0.000 0.494 134 A N 4.993 127.643 122.820 -0.284 0.000 2.409 134 A HA 0.514 nan 4.320 nan 0.000 0.300 134 A C -1.916 175.716 177.584 0.080 0.000 1.273 134 A CA -1.097 50.725 52.037 -0.359 0.000 0.774 134 A CB 1.314 19.713 19.000 -1.001 0.000 1.144 134 A HN 0.470 8.575 8.150 -0.076 0.000 0.472 135 E N 3.848 124.096 120.200 0.079 0.000 2.227 135 E HA 0.565 nan 4.350 nan 0.000 0.268 135 E C -1.483 175.235 176.600 0.197 0.000 0.907 135 E CA -1.956 54.513 56.400 0.115 0.000 0.786 135 E CB 3.500 33.229 29.700 0.049 0.000 1.191 135 E HN 0.087 8.443 8.360 -0.007 0.000 0.411 136 I N -3.577 117.080 120.570 0.145 0.000 3.023 136 I HA 0.550 nan 4.170 nan 0.000 0.312 136 I C -0.603 175.598 176.117 0.140 0.000 1.056 136 I CA -2.214 59.205 61.300 0.199 0.000 1.033 136 I CB 2.825 40.968 38.000 0.237 0.000 1.233 136 I HN 0.059 8.316 8.210 0.079 0.000 0.462 137 N N 1.574 120.360 118.700 0.143 0.000 2.325 137 N HA -0.069 nan 4.740 nan 0.000 0.182 137 N C -0.233 175.337 175.510 0.100 0.000 1.088 137 N CA 0.670 53.773 53.050 0.088 0.000 0.879 137 N CB 1.039 39.559 38.487 0.055 0.000 0.983 137 N HN 0.269 8.753 8.380 0.174 0.000 0.471 138 R N -0.827 119.773 120.500 0.167 0.000 2.639 138 R HA 0.537 nan 4.340 nan 0.000 0.273 138 R C -1.588 174.874 176.300 0.271 0.000 1.732 138 R CA -3.342 52.881 56.100 0.204 0.000 1.586 138 R CB -0.809 29.658 30.300 0.279 0.000 1.263 138 R HN -0.154 8.211 8.270 0.224 0.040 0.615 139 P HA -0.088 nan 4.420 nan 0.000 0.228 139 P C 0.036 177.403 177.300 0.111 0.000 1.151 139 P CA 1.597 64.759 63.100 0.103 0.000 0.770 139 P CB -0.087 31.614 31.700 0.002 0.000 0.786 140 D N -3.330 117.095 120.400 0.043 0.000 2.363 140 D HA -0.171 nan 4.640 nan 0.000 0.220 140 D C 0.279 176.463 176.300 -0.194 0.000 0.994 140 D CA 1.642 55.579 54.000 -0.105 0.000 0.890 140 D CB -1.138 39.529 40.800 -0.223 0.000 0.906 140 D HN 0.474 8.805 8.370 0.048 0.068 0.530 141 Y N -2.495 117.916 120.300 0.184 0.000 2.500 141 Y HA 0.105 nan 4.550 nan 0.000 0.246 141 Y C -1.358 174.727 175.900 0.308 0.000 1.146 141 Y CA -1.079 57.150 58.100 0.216 0.000 1.230 141 Y CB 1.958 40.605 38.460 0.312 0.000 1.214 141 Y HN -0.300 8.013 8.280 0.323 0.161 0.526 142 L N 0.765 122.208 121.223 0.367 0.000 2.462 142 L HA -0.143 nan 4.340 nan 0.000 0.272 142 L C -0.507 176.419 176.870 0.093 0.000 1.166 142 L CA 0.902 55.841 54.840 0.165 0.000 0.880 142 L CB 0.300 42.474 42.059 0.191 0.000 1.142 142 L HN -0.985 7.255 8.230 0.310 0.176 0.473 143 D N 7.296 127.701 120.400 0.008 0.000 2.540 143 D HA 0.149 nan 4.640 nan 0.000 0.251 143 D C -0.697 175.604 176.300 0.002 0.000 1.159 143 D CA -1.782 52.196 54.000 -0.038 0.000 0.974 143 D CB -1.073 39.748 40.800 0.035 0.000 0.996 143 D HN 0.340 8.564 8.370 -0.071 0.104 0.512 144 F N -0.860 119.052 119.950 -0.063 0.000 2.730 144 F HA 0.430 nan 4.527 nan 0.000 0.295 144 F C -0.503 175.286 175.800 -0.018 0.000 1.143 144 F CA -1.577 56.393 58.000 -0.050 0.000 1.367 144 F CB -0.800 38.141 39.000 -0.098 0.000 0.970 144 F HN -0.600 7.520 8.300 -0.300 0.000 0.514 145 A N -0.282 122.388 122.820 -0.250 0.000 2.066 145 A HA -0.143 nan 4.320 nan 0.000 0.218 145 A C -1.120 176.437 177.584 -0.045 0.000 1.157 145 A CA 1.729 53.644 52.037 -0.204 0.000 0.670 145 A CB 0.340 19.217 19.000 -0.204 0.000 0.804 145 A HN -0.198 7.890 8.150 -0.222 -0.071 0.453 146 E N -5.049 115.159 120.200 0.014 0.000 2.415 146 E HA 0.059 nan 4.350 nan 0.000 0.271 146 E C -1.482 175.166 176.600 0.079 0.000 1.094 146 E CA -1.332 55.094 56.400 0.043 0.000 0.881 146 E CB 1.155 30.867 29.700 0.021 0.000 1.581 146 E HN -0.672 7.704 8.360 0.025 0.000 0.460 147 S N -2.204 113.541 115.700 0.076 0.000 2.848 147 S HA -0.330 nan 4.470 nan 0.000 0.633 147 S C -0.290 174.397 174.600 0.144 0.000 3.136 147 S CA 0.651 58.906 58.200 0.092 0.000 3.383 147 S CB -0.106 63.139 63.200 0.075 0.000 0.331 147 S HN 0.203 8.548 8.310 0.059 0.000 1.769 148 G N -0.604 108.293 108.800 0.161 0.000 3.515 148 G HA2 0.143 nan 3.960 nan 0.000 0.288 148 G HA3 0.143 nan 3.960 nan 0.000 0.288 148 G C -1.538 173.575 174.900 0.356 0.000 1.012 148 G CA 0.057 45.306 45.100 0.248 0.000 1.689 148 G HN 0.293 8.659 8.290 0.126 0.000 0.572 149 Q N 1.798 121.785 119.800 0.311 0.000 2.349 149 Q HA -0.001 nan 4.340 nan 0.000 0.209 149 Q C -0.934 175.191 176.000 0.207 0.000 0.920 149 Q CA 0.890 56.844 55.803 0.251 0.000 0.901 149 Q CB 1.378 30.205 28.738 0.149 0.000 1.021 149 Q HN -0.369 8.013 8.270 0.263 0.045 0.519 150 V N -1.320 118.743 119.914 0.248 0.000 2.482 150 V HA 0.376 nan 4.120 nan 0.000 0.295 150 V C -2.040 174.270 176.094 0.359 0.000 1.026 150 V CA -1.437 60.942 62.300 0.132 0.000 0.856 150 V CB 0.968 32.829 31.823 0.063 0.000 1.001 150 V HN -0.448 7.930 8.190 0.314 0.000 0.424 151 Y N 1.279 121.773 120.300 0.323 0.000 2.581 151 Y HA 0.906 nan 4.550 nan 0.000 0.337 151 Y C -3.159 172.663 175.900 -0.131 0.000 1.108 151 Y CA -2.840 55.340 58.100 0.134 0.000 1.033 151 Y CB 2.781 41.256 38.460 0.025 0.000 1.318 151 Y HN 0.452 8.493 8.280 -0.398 0.000 0.459 152 F N 1.278 120.844 119.950 -0.640 0.000 2.557 152 F HA 0.686 nan 4.527 nan 0.000 0.316 152 F C -2.416 172.910 175.800 -0.790 0.000 1.141 152 F CA -2.182 55.272 58.000 -0.910 0.000 0.922 152 F CB 3.739 41.724 39.000 -1.693 0.000 1.194 152 F HN 0.810 8.782 8.300 -0.367 0.109 0.443 153 G N 4.650 112.907 108.800 -0.905 0.000 2.766 153 G HA2 0.892 nan 3.960 nan 0.000 0.288 153 G HA3 0.892 nan 3.960 nan 0.000 0.288 153 G C -2.915 171.436 174.900 -0.914 0.000 1.408 153 G CA -1.181 43.314 45.100 -1.009 0.000 0.852 153 G HN 0.679 8.485 8.290 -0.807 0.000 0.487 154 I N -5.733 114.619 120.570 -0.363 0.000 3.099 154 I HA 1.048 nan 4.170 nan 0.000 0.308 154 I C -2.811 173.402 176.117 0.161 0.000 1.405 154 I CA -1.242 60.023 61.300 -0.059 0.000 0.953 154 I CB 4.282 42.176 38.000 -0.177 0.000 1.324 154 I HN 0.511 8.503 8.210 -0.201 0.097 0.495 155 I N -0.466 120.278 120.570 0.289 0.000 2.752 155 I HA 0.352 nan 4.170 nan 0.000 0.290 155 I C -2.741 173.520 176.117 0.241 0.000 1.507 155 I CA -0.526 60.929 61.300 0.259 0.000 1.038 155 I CB 4.475 42.591 38.000 0.192 0.000 1.390 155 I HN 0.162 8.585 8.210 0.355 0.000 0.435 156 A N 7.299 130.174 122.820 0.093 0.000 2.454 156 A HA 0.431 nan 4.320 nan 0.000 0.260 156 A C -1.700 175.777 177.584 -0.179 0.000 1.106 156 A CA -0.159 51.701 52.037 -0.296 0.000 0.780 156 A CB 0.105 18.933 19.000 -0.287 0.000 1.044 156 A HN 0.104 8.339 8.150 0.141 0.000 0.498 157 L N 0.000 121.088 121.223 -0.224 0.000 2.949 157 L HA 0.000 nan 4.340 nan 0.000 0.249 157 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 157 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 157 L HN 0.000 8.011 8.230 -0.366 0.000 0.502