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 1d7a_1_A DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.891 174.900 -0.014 0.000 0.946 7 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 8 A N 2.275 125.100 122.820 0.008 0.000 2.491 8 A HA 0.525 4.845 4.320 -0.000 0.000 0.261 8 A C 1.224 178.889 177.584 0.136 0.000 1.101 8 A CA 0.009 52.091 52.037 0.074 0.000 0.772 8 A CB 0.206 19.304 19.000 0.163 0.000 1.043 8 A HN 0.734 nan 8.150 nan 0.000 0.501 9 R N 1.684 122.239 120.500 0.092 0.000 2.312 9 R HA 0.202 4.541 4.340 -0.000 0.000 0.205 9 R C -0.073 176.327 176.300 0.166 0.000 0.904 9 R CA 0.281 56.454 56.100 0.121 0.000 1.052 9 R CB 0.597 30.919 30.300 0.037 0.000 1.014 9 R HN 0.490 nan 8.270 nan 0.000 0.503 10 V N 0.435 120.399 119.914 0.083 0.000 2.638 10 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 10 V C -1.494 174.540 176.094 -0.100 0.000 1.052 10 V CA -0.796 61.487 62.300 -0.028 0.000 0.885 10 V CB 1.742 33.471 31.823 -0.156 0.000 0.999 10 V HN 0.110 nan 8.190 nan 0.000 0.424 11 A N 7.287 129.952 122.820 -0.258 0.000 2.318 11 A HA 0.858 5.178 4.320 -0.000 0.000 0.324 11 A C -0.724 176.850 177.584 -0.017 0.000 1.170 11 A CA -0.612 51.265 52.037 -0.267 0.000 0.810 11 A CB 0.890 19.515 19.000 -0.625 0.000 1.198 11 A HN 0.834 nan 8.150 nan 0.000 0.484 12 I N 4.005 124.598 120.570 0.038 0.000 2.359 12 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 12 I C 0.046 176.148 176.117 -0.025 0.000 1.018 12 I CA -0.643 60.697 61.300 0.066 0.000 1.173 12 I CB 1.317 39.415 38.000 0.163 0.000 1.326 12 I HN 0.567 nan 8.210 nan 0.000 0.462 16 S N -0.188 115.509 115.700 -0.005 0.000 2.588 16 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 16 S C 0.648 175.265 174.600 0.029 0.000 1.130 16 S CA -0.355 57.848 58.200 0.006 0.000 0.855 16 S CB 2.068 65.277 63.200 0.015 0.000 1.116 16 S HN 0.459 nan 8.310 nan 0.000 0.472 17 K N 0.163 120.574 120.400 0.019 0.000 2.362 17 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 17 K C 1.517 178.180 176.600 0.105 0.000 1.046 17 K CA 1.568 57.876 56.287 0.036 0.000 0.952 17 K CB -0.332 32.162 32.500 -0.011 0.000 0.753 17 K HN 0.497 nan 8.250 nan 0.000 0.466 18 S N 0.663 116.409 115.700 0.077 0.000 2.522 18 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 18 S C 1.035 175.691 174.600 0.094 0.000 0.986 18 S CA 0.567 58.816 58.200 0.082 0.000 0.929 18 S CB 0.037 63.265 63.200 0.047 0.000 0.769 18 S HN 0.195 nan 8.310 nan 0.000 0.529 19 D N 0.508 120.971 120.400 0.105 0.000 2.347 19 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 19 D C 1.197 177.582 176.300 0.141 0.000 0.985 19 D CA 0.124 54.180 54.000 0.093 0.000 0.879 19 D CB -0.358 40.486 40.800 0.072 0.000 0.919 19 D HN 0.580 nan 8.370 nan 0.000 0.526 20 W N 1.870 123.163 121.300 -0.013 0.000 2.350 20 W HA -0.223 4.437 4.660 -0.000 0.000 0.289 20 W C 1.776 178.291 176.519 -0.007 0.000 1.215 20 W CA 1.372 58.706 57.345 -0.020 0.000 1.236 20 W CB 0.149 29.589 29.460 -0.033 0.000 1.130 20 W HN -0.024 nan 8.180 nan 0.000 0.541 21 A N 0.512 123.300 122.820 -0.053 0.000 2.024 21 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 21 A C 1.227 178.778 177.584 -0.055 0.000 1.164 21 A CA 1.794 53.768 52.037 -0.105 0.000 0.643 21 A CB -0.852 18.157 19.000 0.014 0.000 0.806 21 A HN 0.198 nan 8.150 nan 0.000 0.451 25 F N 2.021 121.719 119.950 -0.421 0.000 2.558 25 F HA 0.286 4.813 4.527 -0.000 0.000 0.298 25 F C 2.395 178.015 175.800 -0.299 0.000 1.119 25 F CA 1.171 58.999 58.000 -0.286 0.000 1.451 25 F CB 0.207 39.074 39.000 -0.221 0.000 1.091 25 F HN 0.383 nan 8.300 nan 0.000 0.563 26 A N 0.017 122.723 122.820 -0.189 0.000 1.898 26 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 26 A C 2.387 179.697 177.584 -0.457 0.000 1.183 26 A CA 1.289 53.137 52.037 -0.314 0.000 0.622 26 A CB -1.097 17.778 19.000 -0.208 0.000 0.824 26 A HN 0.249 nan 8.150 nan 0.000 0.444 27 A N -0.161 122.491 122.820 -0.280 0.000 1.930 27 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 27 A C 1.998 179.482 177.584 -0.168 0.000 1.175 27 A CA 1.724 53.640 52.037 -0.203 0.000 0.627 27 A CB -0.535 18.524 19.000 0.099 0.000 0.815 27 A HN 0.666 nan 8.150 nan 0.000 0.443 28 E N -0.218 119.865 120.200 -0.195 0.000 2.118 28 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 28 E C 1.697 178.216 176.600 -0.135 0.000 0.992 28 E CA 1.240 57.560 56.400 -0.132 0.000 0.804 28 E CB -0.123 29.481 29.700 -0.160 0.000 0.741 28 E HN 0.501 nan 8.360 nan 0.000 0.458 29 I N 0.400 120.805 120.570 -0.276 0.000 2.315 29 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 29 I C 2.076 178.024 176.117 -0.281 0.000 1.117 29 I CA 1.264 62.334 61.300 -0.383 0.000 1.404 29 I CB -1.098 36.548 38.000 -0.590 0.000 1.071 29 I HN 0.213 nan 8.210 nan 0.000 0.419 30 F N 1.281 121.114 119.950 -0.196 0.000 2.234 30 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 30 F C 2.505 178.302 175.800 -0.004 0.000 1.087 30 F CA 0.549 58.469 58.000 -0.133 0.000 1.340 30 F CB -0.146 38.682 39.000 -0.287 0.000 1.031 30 F HN 0.131 nan 8.300 nan 0.000 0.500 31 E N 0.820 121.135 120.200 0.191 0.000 2.051 31 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 31 E C 2.160 178.823 176.600 0.106 0.000 0.991 31 E CA 1.369 57.871 56.400 0.169 0.000 0.799 31 E CB -0.167 29.610 29.700 0.129 0.000 0.748 31 E HN 0.439 nan 8.360 nan 0.000 0.449 32 I N 0.756 121.360 120.570 0.056 0.000 2.252 32 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 32 I C 2.004 178.148 176.117 0.045 0.000 1.102 32 I CA 0.991 62.322 61.300 0.052 0.000 1.385 32 I CB -0.083 37.939 38.000 0.036 0.000 1.064 32 I HN 0.102 nan 8.210 nan 0.000 0.414 33 L N 0.446 121.675 121.223 0.009 0.000 2.591 33 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 33 L C 0.472 177.390 176.870 0.081 0.000 1.133 33 L CA 0.008 54.863 54.840 0.025 0.000 0.880 33 L CB -0.551 41.499 42.059 -0.015 0.000 1.033 33 L HN 0.401 nan 8.230 nan 0.000 0.450 34 N N 0.786 119.548 118.700 0.104 0.000 2.708 34 N HA -0.179 4.560 4.740 -0.000 0.000 0.255 34 N C -1.161 174.407 175.510 0.096 0.000 1.046 34 N CA 0.265 53.377 53.050 0.102 0.000 0.715 34 N CB -1.190 37.342 38.487 0.075 0.000 0.895 34 N HN 0.021 nan 8.380 nan 0.000 0.545 35 V N 1.900 121.893 119.914 0.131 0.000 2.384 35 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 35 V C -1.882 174.231 176.094 0.032 0.000 1.020 35 V CA -1.466 60.855 62.300 0.035 0.000 0.850 35 V CB 1.832 33.629 31.823 -0.045 0.000 0.987 35 V HN 0.208 nan 8.190 nan 0.000 0.436 36 P HA 0.232 nan 4.420 nan 0.000 0.267 36 P C -0.817 176.449 177.300 -0.056 0.000 1.205 36 P CA 0.336 63.414 63.100 -0.038 0.000 0.765 36 P CB 0.226 31.907 31.700 -0.031 0.000 0.828 37 H N 0.552 119.574 119.070 -0.080 0.000 3.016 37 H HA 0.473 5.029 4.556 -0.000 0.000 0.362 37 H C -1.516 173.873 175.328 0.102 0.000 1.233 37 H CA -0.867 55.139 56.048 -0.070 0.000 1.124 37 H CB 1.257 30.901 29.762 -0.197 0.000 1.850 37 H HN 0.433 nan 8.280 nan 0.000 0.549 38 H N 1.067 120.194 119.070 0.095 0.000 2.457 38 H HA 0.572 5.127 4.556 -0.000 0.000 0.335 38 H C -1.383 174.012 175.328 0.111 0.000 1.115 38 H CA -0.513 55.584 56.048 0.081 0.000 1.219 38 H CB 1.358 31.223 29.762 0.171 0.000 1.471 38 H HN 0.447 nan 8.280 nan 0.000 0.491 39 V N 5.149 124.841 119.914 -0.369 0.000 2.540 39 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 39 V C -0.325 175.445 176.094 -0.540 0.000 1.035 39 V CA -0.689 61.437 62.300 -0.289 0.000 0.873 39 V CB 1.421 33.184 31.823 -0.101 0.000 0.992 39 V HN 0.916 nan 8.190 nan 0.000 0.428 40 E N 2.803 122.762 120.200 -0.402 0.000 2.392 40 E HA 0.605 4.955 4.350 -0.000 0.000 0.279 40 E C -2.021 174.437 176.600 -0.237 0.000 0.964 40 E CA -0.614 55.581 56.400 -0.341 0.000 0.777 40 E CB 2.623 32.119 29.700 -0.340 0.000 1.249 40 E HN 0.385 nan 8.360 nan 0.000 0.449 41 V N 3.185 122.988 119.914 -0.185 0.000 2.364 41 V HA 0.384 4.503 4.120 -0.000 0.000 0.272 41 V C -0.599 175.411 176.094 -0.140 0.000 1.036 41 V CA -0.506 61.712 62.300 -0.137 0.000 0.880 41 V CB 1.157 32.918 31.823 -0.102 0.000 0.991 41 V HN 0.438 nan 8.190 nan 0.000 0.460 42 V N 4.289 124.108 119.914 -0.158 0.000 2.443 42 V HA 0.408 4.528 4.120 -0.000 0.000 0.293 42 V C 0.068 176.101 176.094 -0.101 0.000 1.021 42 V CA -0.311 61.900 62.300 -0.148 0.000 0.848 42 V CB 2.006 33.668 31.823 -0.268 0.000 0.998 42 V HN 0.824 nan 8.190 nan 0.000 0.424 43 S N 3.734 119.393 115.700 -0.070 0.000 2.457 43 S HA 0.607 5.077 4.470 -0.000 0.000 0.289 43 S C 1.177 175.726 174.600 -0.084 0.000 1.163 43 S CA 0.155 58.309 58.200 -0.075 0.000 1.078 43 S CB 1.669 64.842 63.200 -0.045 0.000 0.987 43 S HN 0.963 nan 8.310 nan 0.000 0.482 44 A N 3.997 126.710 122.820 -0.179 0.000 1.968 44 A HA 0.030 4.349 4.320 -0.000 0.000 0.217 44 A C 1.475 178.976 177.584 -0.138 0.000 1.169 44 A CA 1.360 53.282 52.037 -0.191 0.000 0.638 44 A CB -0.722 18.095 19.000 -0.306 0.000 0.812 44 A HN 1.017 nan 8.150 nan 0.000 0.446 45 H N -1.992 117.081 119.070 0.005 0.000 2.516 45 H HA 0.195 4.750 4.556 -0.000 0.000 0.284 45 H C 2.233 177.553 175.328 -0.013 0.000 0.999 45 H CA 0.435 56.478 56.048 -0.007 0.000 1.303 45 H CB 0.274 30.017 29.762 -0.032 0.000 1.452 45 H HN 0.318 nan 8.280 nan 0.000 0.530 46 R N 0.540 121.087 120.500 0.079 0.000 2.140 46 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 46 R C 0.423 176.733 176.300 0.016 0.000 1.059 46 R CA 1.440 57.564 56.100 0.039 0.000 1.000 46 R CB 0.532 30.845 30.300 0.023 0.000 0.910 46 R HN 0.197 nan 8.270 nan 0.000 0.455 47 T N -1.830 112.727 114.554 0.006 0.000 3.585 47 T HA 0.250 4.600 4.350 -0.000 0.000 0.252 47 T C -2.127 172.574 174.700 0.001 0.000 1.382 47 T CA -1.556 60.545 62.100 0.002 0.000 1.584 47 T CB 1.321 70.190 68.868 0.002 0.000 0.892 47 T HN -0.118 nan 8.240 nan 0.000 0.671 48 P HA -0.064 nan 4.420 nan 0.000 0.218 48 P C 0.724 177.959 177.300 -0.108 0.000 1.149 48 P CA 0.978 64.041 63.100 -0.060 0.000 0.817 48 P CB 0.351 31.994 31.700 -0.095 0.000 0.785 49 D N 0.345 120.701 120.400 -0.073 0.000 2.123 49 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 49 D C 2.027 178.380 176.300 0.089 0.000 0.976 49 D CA 1.075 55.055 54.000 -0.034 0.000 0.831 49 D CB -0.324 40.466 40.800 -0.017 0.000 0.974 49 D HN 0.265 nan 8.370 nan 0.000 0.469 50 K N 0.841 121.292 120.400 0.086 0.000 2.148 50 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 50 K C 2.281 179.007 176.600 0.209 0.000 1.050 50 K CA 0.370 56.736 56.287 0.131 0.000 0.942 50 K CB -0.122 32.427 32.500 0.082 0.000 0.724 50 K HN 0.075 nan 8.250 nan 0.000 0.446 51 L N 0.308 121.649 121.223 0.197 0.000 2.042 51 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 51 L C 1.963 179.099 176.870 0.443 0.000 1.076 51 L CA 1.280 56.289 54.840 0.282 0.000 0.749 51 L CB -0.228 41.974 42.059 0.239 0.000 0.893 51 L HN 0.138 nan 8.230 nan 0.000 0.432 52 F N 0.229 120.249 119.950 0.117 0.000 2.113 52 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 52 F C 3.032 178.890 175.800 0.096 0.000 1.103 52 F CA 1.250 59.307 58.000 0.096 0.000 1.248 52 F CB -1.146 37.893 39.000 0.066 0.000 0.999 52 F HN 0.284 nan 8.300 nan 0.000 0.475 53 S N -0.058 115.819 115.700 0.295 0.000 2.368 53 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 53 S C 2.071 176.769 174.600 0.164 0.000 1.030 53 S CA 1.073 59.383 58.200 0.183 0.000 0.999 53 S CB -1.617 61.679 63.200 0.160 0.000 0.844 53 S HN 0.324 nan 8.310 nan 0.000 0.459 54 F N 3.258 123.275 119.950 0.110 0.000 2.095 54 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 54 F C 2.544 178.403 175.800 0.098 0.000 1.104 54 F CA 1.153 59.220 58.000 0.111 0.000 1.232 54 F CB -0.989 38.082 39.000 0.119 0.000 0.987 54 F HN 0.287 nan 8.300 nan 0.000 0.475 55 A N 0.162 123.011 122.820 0.048 0.000 1.877 55 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 55 A C 2.099 179.596 177.584 -0.147 0.000 1.186 55 A CA 1.841 53.830 52.037 -0.081 0.000 0.620 55 A CB -1.001 18.014 19.000 0.024 0.000 0.822 55 A HN 0.575 nan 8.150 nan 0.000 0.443 56 E N 0.222 120.362 120.200 -0.099 0.000 2.118 56 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 56 E C 1.915 178.452 176.600 -0.105 0.000 0.992 56 E CA 1.494 57.836 56.400 -0.097 0.000 0.804 56 E CB -0.163 29.504 29.700 -0.056 0.000 0.741 56 E HN 0.757 nan 8.360 nan 0.000 0.458 57 S N -0.448 115.176 115.700 -0.126 0.000 2.577 57 S HA 0.352 4.822 4.470 -0.000 0.000 0.219 57 S C 1.729 176.205 174.600 -0.208 0.000 0.962 57 S CA 0.143 58.259 58.200 -0.140 0.000 0.921 57 S CB 0.759 63.899 63.200 -0.100 0.000 0.789 57 S HN 0.241 nan 8.310 nan 0.000 0.497 58 A N 2.411 125.078 122.820 -0.254 0.000 1.902 58 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 58 A C 2.175 179.676 177.584 -0.138 0.000 1.181 58 A CA 1.550 53.468 52.037 -0.197 0.000 0.623 58 A CB -0.572 18.301 19.000 -0.212 0.000 0.818 58 A HN 0.631 nan 8.150 nan 0.000 0.443 59 E N -0.472 119.655 120.200 -0.122 0.000 2.047 59 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 59 E C 2.024 178.535 176.600 -0.148 0.000 0.987 59 E CA 1.412 57.748 56.400 -0.108 0.000 0.799 59 E CB -0.175 29.477 29.700 -0.080 0.000 0.752 59 E HN 0.719 nan 8.360 nan 0.000 0.449 60 E N 0.906 121.015 120.200 -0.152 0.000 2.110 60 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 60 E C 1.331 177.801 176.600 -0.217 0.000 0.988 60 E CA 0.946 57.255 56.400 -0.152 0.000 0.804 60 E CB -0.186 29.440 29.700 -0.123 0.000 0.745 60 E HN 0.255 nan 8.360 nan 0.000 0.458 61 N N -0.429 118.082 118.700 -0.316 0.000 2.571 61 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 61 N C 0.633 175.771 175.510 -0.620 0.000 1.154 61 N CA 0.281 53.038 53.050 -0.489 0.000 0.907 61 N CB 0.298 38.390 38.487 -0.659 0.000 0.977 61 N HN 0.287 nan 8.380 nan 0.000 0.449 62 G N 0.206 108.754 108.800 -0.419 0.000 2.143 62 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.249 62 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.249 62 G C -0.250 174.524 174.900 -0.210 0.000 0.981 62 G CA -0.314 44.610 45.100 -0.294 0.000 0.665 62 G HN 0.415 nan 8.290 nan 0.000 0.528 63 Y N 0.199 120.456 120.300 -0.073 0.000 2.346 63 Y HA 0.408 4.958 4.550 -0.000 0.000 0.330 63 Y C 1.744 177.620 175.900 -0.039 0.000 1.178 63 Y CA 0.034 58.107 58.100 -0.046 0.000 1.331 63 Y CB 0.750 39.186 38.460 -0.039 0.000 1.253 63 Y HN 0.190 nan 8.280 nan 0.000 0.529 64 Q N 1.401 121.295 119.800 0.157 0.000 2.214 64 Q HA 0.278 4.618 4.340 -0.000 0.000 0.229 64 Q C -1.014 175.032 176.000 0.077 0.000 0.835 64 Q CA 0.091 55.941 55.803 0.077 0.000 0.953 64 Q CB 1.385 30.149 28.738 0.043 0.000 1.131 64 Q HN 0.428 nan 8.270 nan 0.000 0.501 65 V N 1.098 121.067 119.914 0.093 0.000 2.924 65 V HA 0.415 4.534 4.120 -0.000 0.000 0.300 65 V C -1.230 174.903 176.094 0.064 0.000 1.227 65 V CA -0.670 61.677 62.300 0.077 0.000 0.954 65 V CB 2.491 34.364 31.823 0.084 0.000 1.055 65 V HN 0.077 nan 8.190 nan 0.000 0.429 66 I N 4.551 125.163 120.570 0.070 0.000 2.436 66 I HA 0.547 4.716 4.170 -0.000 0.000 0.289 66 I C -0.868 175.298 176.117 0.083 0.000 1.010 66 I CA -0.481 60.864 61.300 0.075 0.000 1.098 66 I CB 2.094 40.169 38.000 0.124 0.000 1.266 66 I HN 0.433 nan 8.210 nan 0.000 0.434 67 I N 5.824 126.443 120.570 0.082 0.000 2.354 67 I HA 0.512 4.682 4.170 -0.000 0.000 0.286 67 I C 0.065 176.213 176.117 0.052 0.000 1.007 67 I CA -0.334 61.010 61.300 0.072 0.000 1.167 67 I CB 1.479 39.532 38.000 0.089 0.000 1.320 67 I HN 0.593 nan 8.210 nan 0.000 0.458 68 A N 5.093 127.939 122.820 0.044 0.000 2.287 68 A HA 0.826 5.145 4.320 -0.000 0.000 0.317 68 A C 0.041 177.639 177.584 0.022 0.000 1.220 68 A CA -0.473 51.580 52.037 0.027 0.000 0.835 68 A CB 1.068 20.090 19.000 0.037 0.000 1.180 68 A HN 0.762 nan 8.150 nan 0.000 0.500 69 G N 0.402 109.211 108.800 0.015 0.000 2.420 69 G HA2 0.836 4.796 3.960 -0.000 0.000 0.331 69 G HA3 0.836 4.796 3.960 -0.000 0.000 0.331 69 G C -0.456 174.450 174.900 0.010 0.000 1.168 69 G CA -0.017 45.093 45.100 0.015 0.000 0.936 69 G HN 1.880 nan 8.290 nan 0.000 0.479 70 A N -0.030 122.797 122.820 0.011 0.000 2.583 70 A HA 0.899 5.219 4.320 -0.000 0.000 0.292 70 A C -0.248 177.342 177.584 0.009 0.000 1.045 70 A CA -0.005 52.034 52.037 0.005 0.000 0.672 70 A CB 1.173 20.172 19.000 -0.003 0.000 1.283 70 A HN 1.890 nan 8.150 nan 0.000 0.419 71 G N -0.997 107.806 108.800 0.006 0.000 2.714 71 G HA2 0.856 4.816 3.960 -0.000 0.000 0.292 71 G HA3 0.856 4.816 3.960 -0.000 0.000 0.292 71 G C 0.667 175.572 174.900 0.008 0.000 1.308 71 G CA 0.346 45.449 45.100 0.005 0.000 0.964 71 G HN 2.515 nan 8.290 nan 0.000 0.484 72 G N -0.173 108.630 108.800 0.004 0.000 2.550 72 G HA2 0.231 4.191 3.960 -0.000 0.000 0.277 72 G HA3 0.231 4.191 3.960 -0.000 0.000 0.277 72 G C 0.841 175.756 174.900 0.026 0.000 1.190 72 G CA 0.575 45.679 45.100 0.006 0.000 0.971 72 G HN 2.139 nan 8.290 nan 0.000 0.559 73 A N 0.609 123.436 122.820 0.012 0.000 2.906 73 A HA 0.693 5.013 4.320 -0.000 0.000 0.289 73 A C 0.932 178.505 177.584 -0.018 0.000 1.675 73 A CA 1.375 53.427 52.037 0.026 0.000 1.372 73 A CB -0.739 18.218 19.000 -0.072 0.000 1.091 73 A HN 2.352 nan 8.150 nan 0.000 0.579 74 A N 2.498 125.386 122.820 0.113 0.000 2.797 74 A HA 0.400 4.719 4.320 -0.000 0.000 0.296 74 A C 0.614 178.359 177.584 0.267 0.000 1.580 74 A CA -0.316 51.789 52.037 0.113 0.000 1.277 74 A CB -0.513 18.537 19.000 0.083 0.000 1.101 74 A HN 0.786 nan 8.150 nan 0.000 0.562 75 H N 1.771 120.869 119.070 0.046 0.000 2.544 75 H HA -0.013 4.543 4.556 -0.000 0.000 0.269 75 H C 1.733 177.060 175.328 -0.003 0.000 0.970 75 H CA 0.801 56.876 56.048 0.046 0.000 1.219 75 H CB -0.155 29.679 29.762 0.121 0.000 1.421 75 H HN 0.616 nan 8.280 nan 0.000 0.555 76 L N 1.818 123.075 121.223 0.058 0.000 1.978 76 L HA -0.120 4.220 4.340 -0.000 0.000 0.218 76 L C -0.724 176.184 176.870 0.064 0.000 1.075 76 L CA 2.035 56.890 54.840 0.026 0.000 0.767 76 L CB -1.268 40.775 42.059 -0.027 0.000 0.890 76 L HN 0.136 nan 8.230 nan 0.000 0.434 77 P HA -0.077 nan 4.420 nan 0.000 0.215 77 P C 0.755 178.098 177.300 0.072 0.000 1.157 77 P CA 1.548 64.689 63.100 0.067 0.000 0.874 77 P CB -0.432 31.304 31.700 0.060 0.000 0.790 81 A N 1.158 124.008 122.820 0.049 0.000 2.019 81 A HA 0.029 4.348 4.320 -0.000 0.000 0.219 81 A C 2.193 179.777 177.584 -0.000 0.000 1.164 81 A CA 2.138 54.191 52.037 0.026 0.000 0.644 81 A CB -0.485 18.534 19.000 0.032 0.000 0.805 81 A HN 0.487 nan 8.150 nan 0.000 0.449 82 A N -1.184 121.632 122.820 -0.007 0.000 2.067 82 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 82 A C 1.803 179.334 177.584 -0.089 0.000 1.156 82 A CA 1.147 53.165 52.037 -0.031 0.000 0.683 82 A CB -0.043 18.952 19.000 -0.009 0.000 0.808 82 A HN 0.256 nan 8.150 nan 0.000 0.455 83 K N -0.577 119.747 120.400 -0.127 0.000 2.373 83 K HA 0.154 4.474 4.320 -0.000 0.000 0.202 83 K C -0.081 176.439 176.600 -0.134 0.000 1.025 83 K CA 0.371 56.534 56.287 -0.208 0.000 1.115 83 K CB 0.469 32.741 32.500 -0.379 0.000 0.858 83 K HN 0.367 nan 8.250 nan 0.000 0.525 84 T N -0.696 113.811 114.554 -0.078 0.000 2.821 84 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 84 T C -0.234 174.446 174.700 -0.033 0.000 1.313 84 T CA -0.582 61.483 62.100 -0.058 0.000 1.012 84 T CB 1.126 69.963 68.868 -0.053 0.000 1.298 84 T HN -0.038 nan 8.240 nan 0.000 0.502 85 L N 2.283 123.488 121.223 -0.029 0.000 2.640 85 L HA 0.375 4.715 4.340 -0.000 0.000 0.230 85 L C 0.278 177.146 176.870 -0.004 0.000 1.123 85 L CA -0.084 54.746 54.840 -0.016 0.000 0.900 85 L CB 0.763 42.810 42.059 -0.019 0.000 1.146 85 L HN 0.387 nan 8.230 nan 0.000 0.484 86 V N 1.753 121.667 119.914 -0.001 0.000 2.521 86 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 86 V C -1.903 174.209 176.094 0.030 0.000 1.034 86 V CA -1.274 61.036 62.300 0.018 0.000 1.045 86 V CB 0.380 32.220 31.823 0.029 0.000 0.974 86 V HN 0.059 nan 8.190 nan 0.000 0.480 87 P HA 0.049 nan 4.420 nan 0.000 0.260 87 P C -0.648 176.682 177.300 0.051 0.000 1.185 87 P CA 0.338 63.462 63.100 0.040 0.000 0.763 87 P CB 0.310 32.036 31.700 0.043 0.000 0.776 88 V N 5.798 125.742 119.914 0.049 0.000 2.435 88 V HA 0.355 4.474 4.120 -0.000 0.000 0.290 88 V C 0.218 176.343 176.094 0.051 0.000 1.030 88 V CA -0.501 61.834 62.300 0.058 0.000 0.881 88 V CB 1.369 33.230 31.823 0.062 0.000 0.983 88 V HN 0.327 nan 8.190 nan 0.000 0.445 89 L N 4.348 125.603 121.223 0.053 0.000 2.333 89 L HA 0.754 5.094 4.340 -0.000 0.000 0.280 89 L C 0.605 177.499 176.870 0.040 0.000 1.004 89 L CA -0.390 54.476 54.840 0.043 0.000 0.820 89 L CB 1.781 43.865 42.059 0.042 0.000 1.247 89 L HN 0.753 nan 8.230 nan 0.000 0.416 90 G N 2.300 111.121 108.800 0.035 0.000 2.371 90 G HA2 0.590 4.550 3.960 -0.000 0.000 0.326 90 G HA3 0.590 4.550 3.960 -0.000 0.000 0.326 90 G C -0.910 174.003 174.900 0.021 0.000 1.127 90 G CA -0.362 44.758 45.100 0.033 0.000 0.885 90 G HN 0.289 nan 8.290 nan 0.000 0.477 91 V N 3.627 123.551 119.914 0.016 0.000 2.376 91 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 91 V C -2.274 173.822 176.094 0.004 0.000 1.015 91 V CA -1.561 60.741 62.300 0.003 0.000 0.834 91 V CB 2.187 34.005 31.823 -0.007 0.000 1.001 91 V HN 0.578 nan 8.190 nan 0.000 0.428 92 P HA 0.219 nan 4.420 nan 0.000 0.281 92 P C -0.389 176.903 177.300 -0.015 0.000 1.286 92 P CA -0.023 63.076 63.100 -0.002 0.000 0.772 92 P CB 0.847 32.544 31.700 -0.006 0.000 0.862 93 V N 4.614 124.523 119.914 -0.009 0.000 2.583 93 V HA 0.104 4.224 4.120 -0.000 0.000 0.287 93 V C 0.857 176.939 176.094 -0.021 0.000 1.051 93 V CA -0.329 61.963 62.300 -0.014 0.000 1.010 93 V CB 0.900 32.722 31.823 -0.001 0.000 0.988 93 V HN 0.518 nan 8.190 nan 0.000 0.478 94 Q N 3.368 123.151 119.800 -0.029 0.000 2.244 94 Q HA 0.130 4.470 4.340 -0.000 0.000 0.276 94 Q C 0.403 176.388 176.000 -0.026 0.000 1.122 94 Q CA -0.223 55.559 55.803 -0.034 0.000 0.920 94 Q CB 0.475 29.189 28.738 -0.041 0.000 1.186 94 Q HN 0.969 nan 8.270 nan 0.000 0.393 95 S N 2.778 118.460 115.700 -0.029 0.000 2.601 95 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 95 S C 0.935 175.521 174.600 -0.024 0.000 1.305 95 S CA -0.346 57.840 58.200 -0.022 0.000 1.022 95 S CB 1.653 64.839 63.200 -0.024 0.000 0.940 95 S HN 0.721 nan 8.310 nan 0.000 0.525 96 A N 2.817 125.627 122.820 -0.017 0.000 1.829 96 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 96 A C 2.419 179.991 177.584 -0.019 0.000 1.207 96 A CA 1.944 53.971 52.037 -0.016 0.000 0.622 96 A CB -1.768 17.226 19.000 -0.011 0.000 0.846 96 A HN 1.408 nan 8.150 nan 0.000 0.447 97 A N -0.748 122.061 122.820 -0.018 0.000 1.858 97 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 97 A C 2.005 179.574 177.584 -0.026 0.000 1.190 97 A CA 1.647 53.673 52.037 -0.018 0.000 0.617 97 A CB -0.633 18.359 19.000 -0.014 0.000 0.827 97 A HN 0.487 nan 8.150 nan 0.000 0.443 98 L N -0.513 120.690 121.223 -0.033 0.000 2.592 98 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 98 L C 0.579 177.410 176.870 -0.064 0.000 1.127 98 L CA 0.329 55.140 54.840 -0.049 0.000 0.884 98 L CB -0.030 41.994 42.059 -0.057 0.000 1.065 98 L HN 0.330 nan 8.230 nan 0.000 0.457 99 S N 0.571 116.240 115.700 -0.052 0.000 3.587 99 S HA -0.223 4.247 4.470 -0.000 0.000 0.337 99 S C 1.321 175.880 174.600 -0.069 0.000 1.119 99 S CA 0.723 58.890 58.200 -0.055 0.000 0.976 99 S CB -1.468 61.701 63.200 -0.052 0.000 0.922 99 S HN 0.887 nan 8.310 nan 0.000 0.503 100 G N -1.904 106.854 108.800 -0.072 0.000 2.176 100 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.253 100 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.253 100 G C 0.722 175.544 174.900 -0.131 0.000 0.979 100 G CA 0.368 45.420 45.100 -0.079 0.000 0.641 100 G HN 0.975 nan 8.290 nan 0.000 0.530 101 V N 2.128 121.930 119.914 -0.187 0.000 2.427 101 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 101 V C 2.777 178.600 176.094 -0.452 0.000 1.051 101 V CA 2.771 64.850 62.300 -0.369 0.000 1.048 101 V CB -0.362 31.234 31.823 -0.378 0.000 0.666 101 V HN 0.722 nan 8.190 nan 0.000 0.456 102 D N -0.262 120.004 120.400 -0.224 0.000 2.183 102 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 102 D C 2.070 178.356 176.300 -0.023 0.000 0.969 102 D CA 1.520 55.461 54.000 -0.098 0.000 0.842 102 D CB -0.536 40.247 40.800 -0.029 0.000 0.957 102 D HN 0.413 nan 8.370 nan 0.000 0.484 103 S N 0.371 116.048 115.700 -0.038 0.000 2.368 103 S HA -0.079 4.390 4.470 -0.000 0.000 0.224 103 S C 1.812 176.428 174.600 0.026 0.000 1.029 103 S CA 0.658 58.862 58.200 0.006 0.000 0.988 103 S CB -0.429 62.765 63.200 -0.011 0.000 0.838 103 S HN 0.220 nan 8.310 nan 0.000 0.462 104 L N 1.069 122.280 121.223 -0.020 0.000 1.989 104 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 104 L C 2.040 179.018 176.870 0.179 0.000 1.071 104 L CA 1.902 56.761 54.840 0.032 0.000 0.749 104 L CB -1.021 41.013 42.059 -0.041 0.000 0.890 104 L HN 0.228 nan 8.230 nan 0.000 0.431 105 Y N -0.295 120.022 120.300 0.028 0.000 2.274 105 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 105 Y C 2.859 178.784 175.900 0.042 0.000 1.145 105 Y CA 0.993 59.111 58.100 0.031 0.000 1.203 105 Y CB -1.329 37.148 38.460 0.029 0.000 0.984 105 Y HN 0.265 nan 8.280 nan 0.000 0.533 106 S N -0.177 115.655 115.700 0.221 0.000 2.406 106 S HA -0.065 4.404 4.470 -0.000 0.000 0.228 106 S C 2.045 176.728 174.600 0.138 0.000 1.020 106 S CA 1.077 59.384 58.200 0.179 0.000 0.965 106 S CB -0.181 63.141 63.200 0.203 0.000 0.798 106 S HN 0.362 nan 8.310 nan 0.000 0.488 107 I N -0.227 120.416 120.570 0.121 0.000 2.556 107 I HA 0.030 4.200 4.170 -0.000 0.000 0.251 107 I C 2.233 178.396 176.117 0.077 0.000 1.105 107 I CA 0.472 61.826 61.300 0.091 0.000 1.436 107 I CB -0.292 37.753 38.000 0.074 0.000 1.139 107 I HN 0.126 nan 8.210 nan 0.000 0.438 108 V N 0.739 120.707 119.914 0.090 0.000 2.453 108 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 108 V C 1.467 177.590 176.094 0.048 0.000 1.048 108 V CA 1.300 63.644 62.300 0.072 0.000 1.049 108 V CB -0.211 31.666 31.823 0.089 0.000 0.672 108 V HN 0.322 nan 8.190 nan 0.000 0.457 112 R N 0.123 120.622 120.500 -0.001 0.000 2.484 112 R HA 0.391 4.731 4.340 -0.000 0.000 0.293 112 R C 0.971 177.272 176.300 0.001 0.000 1.023 112 R CA 1.939 58.039 56.100 0.000 0.000 1.037 112 R CB -0.525 29.775 30.300 -0.001 0.000 0.951 112 R HN 0.849 nan 8.270 nan 0.000 0.418 113 G N 3.904 112.706 108.800 0.002 0.000 2.796 113 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.198 113 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.198 113 G C -0.341 174.560 174.900 0.002 0.000 1.062 113 G CA -0.158 44.943 45.100 0.002 0.000 0.752 113 G HN 0.506 nan 8.290 nan 0.000 0.487 114 I N 4.418 124.990 120.570 0.004 0.000 2.502 114 I HA 0.428 4.597 4.170 -0.000 0.000 0.276 114 I C -1.843 174.281 176.117 0.012 0.000 1.057 114 I CA -2.154 59.150 61.300 0.006 0.000 1.163 114 I CB 1.636 39.639 38.000 0.005 0.000 1.288 114 I HN 0.081 nan 8.210 nan 0.000 0.479 115 P HA 0.423 nan 4.420 nan 0.000 0.277 115 P C -0.922 176.393 177.300 0.025 0.000 1.240 115 P CA -0.345 62.766 63.100 0.018 0.000 0.798 115 P CB 2.075 33.785 31.700 0.017 0.000 0.979 116 V N 1.314 121.245 119.914 0.028 0.000 2.577 116 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 116 V C 0.552 176.666 176.094 0.033 0.000 1.052 116 V CA -0.715 61.606 62.300 0.035 0.000 0.891 116 V CB 1.731 33.578 31.823 0.040 0.000 1.017 116 V HN 0.845 nan 8.190 nan 0.000 0.436 117 G N 2.804 111.624 108.800 0.033 0.000 2.367 117 G HA2 0.443 4.403 3.960 -0.000 0.000 0.280 117 G HA3 0.443 4.403 3.960 -0.000 0.000 0.280 117 G C 0.103 175.020 174.900 0.029 0.000 1.175 117 G CA 0.086 45.204 45.100 0.030 0.000 1.001 117 G HN 0.578 nan 8.290 nan 0.000 0.437 118 T N 3.943 118.515 114.554 0.029 0.000 2.837 118 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 118 T C 0.288 174.999 174.700 0.018 0.000 0.984 118 T CA -0.555 61.562 62.100 0.028 0.000 1.049 118 T CB 1.528 70.419 68.868 0.038 0.000 0.947 118 T HN 0.103 nan 8.240 nan 0.000 0.472 119 L N 1.483 122.712 121.223 0.010 0.000 2.347 119 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 119 L C 1.058 177.923 176.870 -0.008 0.000 1.019 119 L CA -1.071 53.767 54.840 -0.003 0.000 0.806 119 L CB 0.498 42.548 42.059 -0.015 0.000 1.339 119 L HN 0.773 nan 8.230 nan 0.000 0.463 120 A N 0.413 123.222 122.820 -0.020 0.000 2.521 120 A HA 0.214 4.534 4.320 -0.000 0.000 0.237 120 A C 0.194 177.757 177.584 -0.036 0.000 1.087 120 A CA -0.008 52.013 52.037 -0.027 0.000 0.777 120 A CB -0.287 18.691 19.000 -0.038 0.000 1.035 120 A HN 0.526 nan 8.150 nan 0.000 0.510 121 I N 1.270 121.815 120.570 -0.041 0.000 2.441 121 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 121 I C 1.155 177.233 176.117 -0.065 0.000 1.049 121 I CA 1.256 62.528 61.300 -0.048 0.000 1.381 121 I CB 0.139 38.108 38.000 -0.051 0.000 1.409 121 I HN 1.167 nan 8.210 nan 0.000 0.523 122 G N 5.741 114.502 108.800 -0.066 0.000 2.615 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 122 G C 0.560 175.386 174.900 -0.123 0.000 1.339 122 G CA 0.096 45.142 45.100 -0.090 0.000 0.884 122 G HN 0.826 nan 8.290 nan 0.000 0.559 123 K N -0.332 119.944 120.400 -0.206 0.000 2.152 123 K HA 0.134 4.454 4.320 -0.000 0.000 0.206 123 K C 2.553 178.963 176.600 -0.316 0.000 1.048 123 K CA 2.424 58.493 56.287 -0.363 0.000 0.933 123 K CB -0.329 31.675 32.500 -0.827 0.000 0.721 123 K HN 1.310 nan 8.250 nan 0.000 0.447 124 A N 1.689 124.367 122.820 -0.236 0.000 1.930 124 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 124 A C 2.493 180.012 177.584 -0.108 0.000 1.175 124 A CA 1.493 53.434 52.037 -0.161 0.000 0.627 124 A CB -1.032 17.895 19.000 -0.123 0.000 0.815 124 A HN 0.548 nan 8.150 nan 0.000 0.443 125 G N -0.823 107.920 108.800 -0.095 0.000 2.464 125 G HA2 0.139 4.099 3.960 -0.000 0.000 0.217 125 G HA3 0.139 4.099 3.960 -0.000 0.000 0.217 125 G C 1.639 176.498 174.900 -0.069 0.000 1.138 125 G CA 1.134 46.194 45.100 -0.066 0.000 0.793 125 G HN 0.703 nan 8.290 nan 0.000 0.539 126 A N 1.338 124.112 122.820 -0.076 0.000 1.873 126 A HA 0.303 4.623 4.320 -0.000 0.000 0.215 126 A C 2.805 180.325 177.584 -0.106 0.000 1.186 126 A CA 2.130 54.127 52.037 -0.068 0.000 0.616 126 A CB -0.797 18.187 19.000 -0.027 0.000 0.823 126 A HN 0.677 nan 8.150 nan 0.000 0.442 127 A N 0.237 122.999 122.820 -0.097 0.000 1.902 127 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 127 A C 1.904 179.384 177.584 -0.173 0.000 1.181 127 A CA 1.712 53.669 52.037 -0.132 0.000 0.623 127 A CB -0.877 18.080 19.000 -0.072 0.000 0.818 127 A HN 0.719 nan 8.150 nan 0.000 0.443 128 N N -0.161 118.470 118.700 -0.114 0.000 2.309 128 N HA -0.027 4.713 4.740 -0.000 0.000 0.182 128 N C 1.883 177.334 175.510 -0.098 0.000 1.018 128 N CA 0.711 53.705 53.050 -0.094 0.000 0.876 128 N CB -0.175 38.281 38.487 -0.051 0.000 0.972 128 N HN 0.521 nan 8.380 nan 0.000 0.434 129 A N 1.306 124.066 122.820 -0.100 0.000 1.898 129 A HA 0.013 4.332 4.320 -0.000 0.000 0.216 129 A C 2.339 179.860 177.584 -0.106 0.000 1.181 129 A CA 1.532 53.527 52.037 -0.070 0.000 0.620 129 A CB -0.640 18.331 19.000 -0.049 0.000 0.819 129 A HN 0.324 nan 8.150 nan 0.000 0.442 130 A N -0.278 122.381 122.820 -0.268 0.000 1.898 130 A HA -0.011 4.308 4.320 -0.000 0.000 0.216 130 A C 2.155 179.528 177.584 -0.353 0.000 1.181 130 A CA 1.455 53.150 52.037 -0.570 0.000 0.620 130 A CB -0.572 17.791 19.000 -1.061 0.000 0.819 130 A HN 0.458 nan 8.150 nan 0.000 0.442 131 L N -1.173 119.874 121.223 -0.293 0.000 2.093 131 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 131 L C 2.494 179.313 176.870 -0.084 0.000 1.085 131 L CA 0.838 55.548 54.840 -0.217 0.000 0.755 131 L CB -0.381 41.544 42.059 -0.223 0.000 0.904 131 L HN 0.432 nan 8.230 nan 0.000 0.435 132 L N -0.080 121.113 121.223 -0.050 0.000 2.109 132 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 132 L C 2.580 179.474 176.870 0.040 0.000 1.086 132 L CA 1.844 56.684 54.840 -0.001 0.000 0.760 132 L CB -0.658 41.403 42.059 0.003 0.000 0.910 132 L HN 0.124 nan 8.230 nan 0.000 0.437 133 A N -0.535 122.327 122.820 0.071 0.000 1.898 133 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 133 A C 2.424 180.101 177.584 0.155 0.000 1.181 133 A CA 1.587 53.709 52.037 0.142 0.000 0.620 133 A CB -1.055 18.100 19.000 0.259 0.000 0.819 133 A HN 0.516 nan 8.150 nan 0.000 0.442 134 A N -0.785 122.138 122.820 0.171 0.000 1.969 134 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 134 A C 2.084 179.712 177.584 0.073 0.000 1.169 134 A CA 1.538 53.661 52.037 0.143 0.000 0.635 134 A CB -0.460 18.607 19.000 0.111 0.000 0.810 134 A HN 0.660 nan 8.150 nan 0.000 0.445 135 Q N -0.672 119.155 119.800 0.045 0.000 2.172 135 Q HA 0.011 4.350 4.340 -0.000 0.000 0.200 135 Q C 1.910 177.952 176.000 0.071 0.000 0.964 135 Q CA 1.091 56.916 55.803 0.035 0.000 0.855 135 Q CB -0.200 28.548 28.738 0.017 0.000 0.918 135 Q HN 0.737 nan 8.270 nan 0.000 0.444 136 I N 0.486 121.104 120.570 0.079 0.000 2.252 136 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 136 I C 2.037 178.227 176.117 0.122 0.000 1.102 136 I CA 1.058 62.415 61.300 0.095 0.000 1.385 136 I CB -0.145 37.906 38.000 0.085 0.000 1.064 136 I HN 0.203 nan 8.210 nan 0.000 0.414 137 L N 0.533 121.822 121.223 0.111 0.000 2.093 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 137 L C 2.731 179.684 176.870 0.139 0.000 1.085 137 L CA 1.048 55.958 54.840 0.116 0.000 0.755 137 L CB -0.719 41.391 42.059 0.083 0.000 0.904 137 L HN 0.200 nan 8.230 nan 0.000 0.435 138 A N -0.462 122.434 122.820 0.128 0.000 2.178 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 138 A C 2.238 179.936 177.584 0.190 0.000 1.157 138 A CA 1.832 53.965 52.037 0.161 0.000 0.689 138 A CB -0.766 18.308 19.000 0.123 0.000 0.787 138 A HN 0.397 nan 8.150 nan 0.000 0.465 139 T N -0.913 113.726 114.554 0.142 0.000 2.915 139 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 139 T C 0.762 175.338 174.700 -0.205 0.000 1.071 139 T CA 1.729 63.837 62.100 0.013 0.000 1.132 139 T CB -0.268 68.622 68.868 0.036 0.000 0.878 139 T HN 0.764 nan 8.240 nan 0.000 0.479 140 H N 0.060 119.160 119.070 0.050 0.000 2.549 140 H HA 0.380 4.936 4.556 -0.000 0.000 0.253 140 H C -0.762 174.585 175.328 0.032 0.000 1.170 140 H CA -0.545 55.521 56.048 0.029 0.000 0.943 140 H CB 0.577 30.352 29.762 0.022 0.000 1.849 140 H HN 0.031 nan 8.280 nan 0.000 0.603 141 D N 0.659 121.130 120.400 0.118 0.000 2.337 141 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 141 D C 0.574 176.933 176.300 0.099 0.000 1.331 141 D CA -0.317 53.743 54.000 0.100 0.000 0.967 141 D CB 0.683 41.546 40.800 0.104 0.000 1.382 141 D HN -0.099 nan 8.370 nan 0.000 0.549 142 K N 1.335 121.769 120.400 0.058 0.000 2.152 142 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 142 K C 1.395 178.051 176.600 0.094 0.000 1.048 142 K CA 1.030 57.344 56.287 0.046 0.000 0.933 142 K CB 0.295 32.795 32.500 0.001 0.000 0.721 142 K HN 0.582 nan 8.250 nan 0.000 0.447 143 E N 0.442 120.691 120.200 0.081 0.000 2.046 143 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 143 E C 1.963 178.622 176.600 0.099 0.000 0.982 143 E CA 0.575 57.023 56.400 0.081 0.000 0.800 143 E CB -0.165 29.571 29.700 0.061 0.000 0.756 143 E HN 0.027 nan 8.360 nan 0.000 0.449 144 L N 1.372 122.655 121.223 0.100 0.000 2.042 144 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 144 L C 2.327 179.260 176.870 0.105 0.000 1.076 144 L CA 1.894 56.790 54.840 0.093 0.000 0.749 144 L CB -0.734 41.377 42.059 0.087 0.000 0.893 144 L HN 0.245 nan 8.230 nan 0.000 0.432 145 H N -0.898 118.199 119.070 0.045 0.000 2.352 145 H HA -0.207 4.349 4.556 -0.000 0.000 0.299 145 H C 2.103 177.461 175.328 0.050 0.000 1.097 145 H CA 2.105 58.179 56.048 0.043 0.000 1.311 145 H CB 0.251 30.030 29.762 0.028 0.000 1.377 145 H HN 0.445 nan 8.280 nan 0.000 0.504 146 Q N 1.017 120.946 119.800 0.214 0.000 2.123 146 Q HA -0.045 4.294 4.340 -0.000 0.000 0.199 146 Q C 2.504 178.564 176.000 0.099 0.000 0.966 146 Q CA 1.198 57.094 55.803 0.156 0.000 0.845 146 Q CB -0.137 28.676 28.738 0.126 0.000 0.907 146 Q HN 0.383 nan 8.270 nan 0.000 0.439 147 R N -0.467 120.088 120.500 0.091 0.000 2.120 147 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 147 R C 2.297 178.663 176.300 0.109 0.000 1.123 147 R CA 1.149 57.306 56.100 0.095 0.000 0.975 147 R CB -0.333 30.016 30.300 0.083 0.000 0.866 147 R HN 0.305 nan 8.270 nan 0.000 0.446 148 L N 0.460 121.716 121.223 0.056 0.000 2.056 148 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 148 L C 1.945 178.873 176.870 0.095 0.000 1.078 148 L CA 1.254 56.123 54.840 0.048 0.000 0.749 148 L CB -0.294 41.722 42.059 -0.072 0.000 0.901 148 L HN 0.179 nan 8.230 nan 0.000 0.433 149 N N -0.204 118.511 118.700 0.025 0.000 2.084 149 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 149 N C 1.437 176.994 175.510 0.080 0.000 1.030 149 N CA 1.496 54.569 53.050 0.039 0.000 0.849 149 N CB 0.025 38.539 38.487 0.046 0.000 1.012 149 N HN 0.216 nan 8.380 nan 0.000 0.423 150 D N -0.982 119.477 120.400 0.099 0.000 2.117 150 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 150 D C 1.526 177.892 176.300 0.110 0.000 0.987 150 D CA 0.614 54.668 54.000 0.091 0.000 0.829 150 D CB -0.417 40.440 40.800 0.095 0.000 0.961 150 D HN 0.425 nan 8.370 nan 0.000 0.460 151 W N 1.977 123.274 121.300 -0.004 0.000 2.381 151 W HA -0.087 4.573 4.660 -0.000 0.000 0.301 151 W C 2.515 179.027 176.519 -0.013 0.000 1.205 151 W CA 1.270 58.611 57.345 -0.006 0.000 1.285 151 W CB -0.051 29.405 29.460 -0.007 0.000 1.133 151 W HN -0.171 nan 8.180 nan 0.000 0.521 152 R N 0.601 121.202 120.500 0.168 0.000 2.092 152 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 152 R C 2.165 178.400 176.300 -0.107 0.000 1.119 152 R CA 1.469 57.579 56.100 0.017 0.000 0.970 152 R CB -0.237 30.139 30.300 0.127 0.000 0.864 152 R HN 0.104 nan 8.270 nan 0.000 0.440 153 K N -0.223 120.140 120.400 -0.061 0.000 2.148 153 K HA -0.046 4.273 4.320 -0.000 0.000 0.204 153 K C 2.018 178.545 176.600 -0.122 0.000 1.050 153 K CA 1.104 57.350 56.287 -0.068 0.000 0.942 153 K CB -0.021 32.462 32.500 -0.027 0.000 0.724 153 K HN 0.179 nan 8.250 nan 0.000 0.446 154 A N 1.615 124.328 122.820 -0.178 0.000 1.902 154 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 154 A C 2.097 179.510 177.584 -0.286 0.000 1.181 154 A CA 1.228 53.134 52.037 -0.218 0.000 0.623 154 A CB -0.244 18.602 19.000 -0.257 0.000 0.818 154 A HN 0.181 nan 8.150 nan 0.000 0.443 155 Q N -0.312 119.229 119.800 -0.431 0.000 2.079 155 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 155 Q C 2.156 178.019 176.000 -0.228 0.000 0.974 155 Q CA 1.990 57.548 55.803 -0.409 0.000 0.840 155 Q CB -1.309 27.077 28.738 -0.586 0.000 0.898 155 Q HN 0.650 nan 8.270 nan 0.000 0.430 156 T N 2.037 116.484 114.554 -0.179 0.000 2.701 156 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 156 T C 1.304 175.949 174.700 -0.092 0.000 1.040 156 T CA 1.426 63.460 62.100 -0.109 0.000 1.147 156 T CB -0.303 68.518 68.868 -0.078 0.000 0.865 156 T HN 0.197 nan 8.240 nan 0.000 0.426 157 D N 0.871 121.216 120.400 -0.092 0.000 2.133 157 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 157 D C 2.108 178.364 176.300 -0.073 0.000 0.997 157 D CA 0.988 54.945 54.000 -0.071 0.000 0.840 157 D CB -0.355 40.405 40.800 -0.066 0.000 0.947 157 D HN 0.517 nan 8.370 nan 0.000 0.452 158 E N 0.341 120.484 120.200 -0.096 0.000 2.085 158 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 158 E C 2.023 178.582 176.600 -0.070 0.000 0.994 158 E CA 0.887 57.236 56.400 -0.086 0.000 0.801 158 E CB 0.196 29.830 29.700 -0.111 0.000 0.743 158 E HN 0.068 nan 8.360 nan 0.000 0.453 159 V N 1.090 120.960 119.914 -0.074 0.000 2.453 159 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 159 V C 2.376 178.443 176.094 -0.045 0.000 1.048 159 V CA 1.087 63.353 62.300 -0.057 0.000 1.049 159 V CB -0.309 31.478 31.823 -0.059 0.000 0.672 159 V HN 0.310 nan 8.190 nan 0.000 0.457 160 L N 0.725 121.921 121.223 -0.045 0.000 2.201 160 L HA -0.106 4.233 4.340 -0.000 0.000 0.212 160 L C 2.150 179.002 176.870 -0.031 0.000 1.105 160 L CA 1.401 56.220 54.840 -0.035 0.000 0.775 160 L CB -0.381 41.658 42.059 -0.034 0.000 0.913 160 L HN 0.559 nan 8.230 nan 0.000 0.440 161 E N -1.018 119.161 120.200 -0.034 0.000 2.423 161 E HA 0.065 4.415 4.350 -0.000 0.000 0.198 161 E C -0.357 176.227 176.600 -0.027 0.000 1.038 161 E CA -0.091 56.292 56.400 -0.029 0.000 1.011 161 E CB 0.110 29.792 29.700 -0.029 0.000 1.118 161 E HN 0.375 nan 8.360 nan 0.000 0.451 162 N N 1.777 120.460 118.700 -0.028 0.000 2.620 162 N HA 0.073 4.813 4.740 -0.000 0.000 0.277 162 N C -2.005 173.491 175.510 -0.024 0.000 1.726 162 N CA -0.499 52.536 53.050 -0.026 0.000 0.840 162 N CB 1.272 39.742 38.487 -0.029 0.000 1.379 162 N HN 0.193 nan 8.380 nan 0.000 0.506 163 P HA -0.056 nan 4.420 nan 0.000 0.219 163 P C -0.025 177.265 177.300 -0.017 0.000 1.150 163 P CA 1.078 64.167 63.100 -0.019 0.000 0.814 163 P CB 0.662 32.352 31.700 -0.017 0.000 0.787 164 D N 0.788 121.178 120.400 -0.016 0.000 2.329 164 D HA 0.132 4.771 4.640 -0.000 0.000 0.232 164 D C -1.166 175.126 176.300 -0.015 0.000 1.088 164 D CA -1.758 52.234 54.000 -0.014 0.000 0.835 164 D CB 1.836 42.629 40.800 -0.012 0.000 1.078 164 D HN 0.081 nan 8.370 nan 0.000 0.495 165 P HA 0.044 nan 4.420 nan 0.000 0.227 165 P C 0.494 177.786 177.300 -0.013 0.000 1.161 165 P CA -0.004 63.087 63.100 -0.015 0.000 0.788 165 P CB 0.919 32.610 31.700 -0.015 0.000 0.822 166 R N 0.261 120.754 120.500 -0.012 0.000 2.905 166 R HA 0.316 4.656 4.340 -0.000 0.000 0.273 166 R C 1.250 177.544 176.300 -0.010 0.000 1.033 166 R CA 0.255 56.349 56.100 -0.010 0.000 1.182 166 R CB -0.238 30.056 30.300 -0.009 0.000 1.097 166 R HN 0.082 nan 8.270 nan 0.000 0.504 167 G N 0.000 108.795 108.800 -0.009 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 167 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925