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 2r73_1_D DATA FIRST_RESID 21 DATA SEQUENCE WEQLSRHWHT VVLASSDRSL IEEEGPFRNF IQNITVESGN LNGFFLTRKN DATA SEQUENCE GQcIPLYLTA FKTEEARQFK LNYYGTNDVY YESSKPNEYA KFIFYNYHDG DATA SEQUENCE KVNVVANLFG RTPNLSNEIK KRFEEDFMNR GFRRENILDI SEVDHc 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 21 W HA 0.000 nan 4.660 nan 0.000 0.303 21 W C 0.000 176.537 176.519 0.030 0.000 1.175 21 W CA 0.000 57.357 57.345 0.021 0.000 1.226 21 W CB 0.000 29.472 29.460 0.019 0.000 1.126 22 E N 0.391 120.696 120.200 0.174 0.000 2.396 22 E HA -0.203 4.147 4.350 -0.001 0.000 0.200 22 E C 1.830 178.504 176.600 0.122 0.000 1.023 22 E CA 1.102 57.578 56.400 0.127 0.000 0.857 22 E CB 0.121 29.866 29.700 0.074 0.000 0.775 22 E HN 0.368 nan 8.360 nan 0.000 0.525 23 Q N -0.061 119.819 119.800 0.134 0.000 2.435 23 Q HA 0.073 4.412 4.340 -0.001 0.000 0.207 23 Q C 1.665 177.832 176.000 0.278 0.000 0.956 23 Q CA 0.502 56.392 55.803 0.146 0.000 0.917 23 Q CB 0.126 28.932 28.738 0.113 0.000 0.997 23 Q HN 0.287 nan 8.270 nan 0.000 0.497 24 L N -1.048 120.373 121.223 0.329 0.000 2.590 24 L HA 0.254 4.594 4.340 -0.001 0.000 0.227 24 L C 0.738 177.880 176.870 0.455 0.000 1.099 24 L CA -0.066 55.070 54.840 0.492 0.000 0.872 24 L CB 0.301 42.546 42.059 0.309 0.000 1.088 24 L HN -0.069 nan 8.230 nan 0.000 0.479 25 S N 1.229 117.081 115.700 0.253 0.000 3.517 25 S HA 0.546 5.016 4.470 -0.001 0.000 0.284 25 S C 0.199 174.850 174.600 0.085 0.000 1.260 25 S CA 0.163 58.459 58.200 0.161 0.000 0.975 25 S CB -0.589 62.677 63.200 0.110 0.000 1.540 25 S HN 0.429 nan 8.310 nan 0.000 0.506 26 R N 2.139 122.683 120.500 0.074 0.000 3.123 26 R HA 0.456 4.795 4.340 -0.001 0.000 0.268 26 R C -0.907 175.293 176.300 -0.165 0.000 0.962 26 R CA -0.247 55.778 56.100 -0.126 0.000 0.826 26 R CB -0.280 29.797 30.300 -0.373 0.000 1.532 26 R HN 0.897 nan 8.270 nan 0.000 0.445 27 H N -1.936 117.002 119.070 -0.220 0.000 2.551 27 H HA 0.779 5.334 4.556 -0.001 0.000 0.358 27 H C -0.640 174.431 175.328 -0.429 0.000 1.151 27 H CA -0.579 55.337 56.048 -0.220 0.000 1.374 27 H CB 0.746 30.398 29.762 -0.184 0.000 1.473 27 H HN 0.728 nan 8.280 nan 0.000 0.574 28 W N -0.254 120.950 121.300 -0.160 0.000 3.018 28 W HA 0.449 5.109 4.660 -0.001 0.000 0.352 28 W C -0.834 175.412 176.519 -0.455 0.000 1.230 28 W CA -0.692 56.532 57.345 -0.201 0.000 1.162 28 W CB 1.659 30.953 29.460 -0.277 0.000 1.483 28 W HN 0.590 nan 8.180 nan 0.000 0.584 29 H N 0.239 119.389 119.070 0.134 0.000 2.771 29 H HA 0.317 4.872 4.556 -0.001 0.000 0.361 29 H C -0.992 174.352 175.328 0.027 0.000 1.108 29 H CA -0.688 55.379 56.048 0.031 0.000 1.201 29 H CB 2.244 32.064 29.762 0.096 0.000 1.681 29 H HN 0.091 nan 8.280 nan 0.000 0.534 30 T N 2.985 117.618 114.554 0.132 0.000 2.737 30 T HA 0.128 4.477 4.350 -0.001 0.000 0.296 30 T C 1.506 176.363 174.700 0.263 0.000 0.922 30 T CA -0.249 61.985 62.100 0.223 0.000 1.079 30 T CB 0.649 69.681 68.868 0.275 0.000 0.892 30 T HN 0.310 nan 8.240 nan 0.000 0.514 31 V N 3.762 123.789 119.914 0.188 0.000 2.672 31 V HA 0.153 4.272 4.120 -0.001 0.000 0.242 31 V C 0.603 176.698 176.094 0.003 0.000 1.059 31 V CA 0.447 62.799 62.300 0.086 0.000 1.081 31 V CB 0.245 32.094 31.823 0.043 0.000 0.752 31 V HN 0.623 nan 8.190 nan 0.000 0.472 32 V N 0.914 120.777 119.914 -0.085 0.000 2.841 32 V HA 0.529 4.649 4.120 -0.001 0.000 0.310 32 V C -0.945 175.066 176.094 -0.139 0.000 1.090 32 V CA -0.497 61.717 62.300 -0.143 0.000 0.930 32 V CB 2.525 34.177 31.823 -0.284 0.000 1.014 32 V HN 0.133 nan 8.190 nan 0.000 0.425 33 L N 3.014 124.202 121.223 -0.058 0.000 2.381 33 L HA 0.968 5.307 4.340 -0.001 0.000 0.268 33 L C -0.200 176.585 176.870 -0.141 0.000 0.997 33 L CA -0.607 54.181 54.840 -0.086 0.000 0.818 33 L CB 2.156 44.168 42.059 -0.078 0.000 1.310 33 L HN 0.844 nan 8.230 nan 0.000 0.416 34 A N 1.945 124.578 122.820 -0.311 0.000 2.486 34 A HA 0.822 5.142 4.320 -0.001 0.000 0.300 34 A C -1.076 176.029 177.584 -0.797 0.000 1.048 34 A CA -0.440 51.155 52.037 -0.737 0.000 0.696 34 A CB 2.194 20.366 19.000 -1.381 0.000 1.278 34 A HN 0.507 nan 8.150 nan 0.000 0.405 35 S N -0.305 115.030 115.700 -0.608 0.000 2.556 35 S HA 0.538 5.008 4.470 -0.001 0.000 0.271 35 S C 0.923 175.456 174.600 -0.111 0.000 1.135 35 S CA 0.261 58.276 58.200 -0.309 0.000 0.858 35 S CB 1.555 64.626 63.200 -0.216 0.000 1.114 35 S HN 1.660 nan 8.310 nan 0.000 0.468 36 S N 1.291 116.895 115.700 -0.159 0.000 2.522 36 S HA 0.121 4.590 4.470 -0.001 0.000 0.227 36 S C 0.184 174.797 174.600 0.021 0.000 0.986 36 S CA 0.355 58.447 58.200 -0.180 0.000 0.929 36 S CB -0.125 63.046 63.200 -0.048 0.000 0.769 36 S HN 0.656 nan 8.310 nan 0.000 0.529 37 D N 0.698 121.091 120.400 -0.011 0.000 2.440 37 D HA 0.351 4.990 4.640 -0.001 0.000 0.252 37 D C 0.722 177.029 176.300 0.011 0.000 1.180 37 D CA -0.489 53.525 54.000 0.023 0.000 0.894 37 D CB 1.098 41.915 40.800 0.028 0.000 1.111 37 D HN 0.016 nan 8.370 nan 0.000 0.544 38 R N 0.902 121.419 120.500 0.029 0.000 2.103 38 R HA -0.169 4.171 4.340 -0.001 0.000 0.242 38 R C 2.112 178.421 176.300 0.016 0.000 1.142 38 R CA 1.915 58.027 56.100 0.020 0.000 0.960 38 R CB -0.113 30.209 30.300 0.036 0.000 0.858 38 R HN 0.473 nan 8.270 nan 0.000 0.439 39 S N 0.756 116.472 115.700 0.026 0.000 2.440 39 S HA -0.114 4.356 4.470 -0.001 0.000 0.238 39 S C 1.947 176.559 174.600 0.021 0.000 1.010 39 S CA 0.946 59.160 58.200 0.023 0.000 0.972 39 S CB -0.352 62.866 63.200 0.030 0.000 0.774 39 S HN 0.272 nan 8.310 nan 0.000 0.501 40 L N 0.793 122.036 121.223 0.034 0.000 2.156 40 L HA 0.145 4.484 4.340 -0.001 0.000 0.208 40 L C 2.238 179.149 176.870 0.069 0.000 1.095 40 L CA 1.387 56.276 54.840 0.082 0.000 0.770 40 L CB -0.421 41.704 42.059 0.109 0.000 0.914 40 L HN 0.540 nan 8.230 nan 0.000 0.439 41 I N -4.641 115.937 120.570 0.013 0.000 4.025 41 I HA 0.253 4.422 4.170 -0.001 0.000 0.336 41 I C 0.531 176.636 176.117 -0.020 0.000 1.390 41 I CA -0.324 60.966 61.300 -0.016 0.000 1.099 41 I CB 0.131 38.098 38.000 -0.054 0.000 1.049 41 I HN 0.039 nan 8.210 nan 0.000 0.394 42 E N 1.900 122.097 120.200 -0.004 0.000 2.359 42 E HA 0.241 4.591 4.350 -0.001 0.000 0.255 42 E C -0.200 176.405 176.600 0.009 0.000 1.191 42 E CA -0.841 55.565 56.400 0.009 0.000 0.952 42 E CB 0.692 30.401 29.700 0.015 0.000 1.152 42 E HN 0.152 nan 8.360 nan 0.000 0.496 43 E N 1.768 121.985 120.200 0.027 0.000 2.529 43 E HA -0.146 4.203 4.350 -0.001 0.000 0.259 43 E C 0.031 176.640 176.600 0.015 0.000 0.966 43 E CA 0.678 57.099 56.400 0.034 0.000 0.937 43 E CB 0.307 30.034 29.700 0.044 0.000 0.923 43 E HN 0.493 nan 8.360 nan 0.000 0.468 44 E N -0.535 119.670 120.200 0.008 0.000 4.086 44 E HA -0.171 4.178 4.350 -0.001 0.000 0.363 44 E C 0.627 177.198 176.600 -0.047 0.000 0.616 44 E CA 1.308 57.703 56.400 -0.008 0.000 1.293 44 E CB -1.722 27.981 29.700 0.005 0.000 1.747 44 E HN 0.675 nan 8.360 nan 0.000 0.405 45 G N 2.408 111.177 108.800 -0.052 0.000 2.432 45 G HA2 0.240 4.199 3.960 -0.001 0.000 0.239 45 G HA3 0.240 4.199 3.960 -0.001 0.000 0.239 45 G C -0.785 174.006 174.900 -0.181 0.000 1.291 45 G CA -0.139 44.911 45.100 -0.084 0.000 0.863 45 G HN -0.044 nan 8.290 nan 0.000 0.560 46 P HA -0.104 nan 4.420 nan 0.000 0.221 46 P C 0.662 177.587 177.300 -0.624 0.000 1.145 46 P CA 1.148 63.809 63.100 -0.732 0.000 0.795 46 P CB 0.113 30.863 31.700 -1.584 0.000 0.775 47 F N -0.960 118.882 119.950 -0.180 0.000 2.639 47 F HA 0.287 4.814 4.527 -0.001 0.000 0.302 47 F C 1.622 177.303 175.800 -0.199 0.000 1.097 47 F CA -0.502 57.424 58.000 -0.124 0.000 1.294 47 F CB 0.128 39.077 39.000 -0.084 0.000 1.027 47 F HN -0.303 nan 8.300 nan 0.000 0.550 48 R N 2.125 122.552 120.500 -0.122 0.000 4.138 48 R HA 0.141 4.481 4.340 -0.001 0.000 0.206 48 R C -0.784 175.201 176.300 -0.524 0.000 1.667 48 R CA -0.024 55.916 56.100 -0.266 0.000 1.481 48 R CB -0.689 29.501 30.300 -0.183 0.000 1.388 48 R HN 0.108 nan 8.270 nan 0.000 0.776 49 N N 2.085 120.498 118.700 -0.479 0.000 2.361 49 N HA 0.232 4.971 4.740 -0.001 0.000 0.302 49 N C -1.193 174.056 175.510 -0.435 0.000 1.074 49 N CA -0.360 52.412 53.050 -0.462 0.000 0.850 49 N CB 1.309 39.583 38.487 -0.354 0.000 1.228 49 N HN 0.098 nan 8.380 nan 0.000 0.491 50 F N 1.153 121.170 119.950 0.111 0.000 2.332 50 F HA 0.356 4.883 4.527 -0.001 0.000 0.368 50 F C 0.764 176.469 175.800 -0.159 0.000 1.110 50 F CA -1.039 56.967 58.000 0.010 0.000 1.087 50 F CB 0.583 39.545 39.000 -0.062 0.000 1.235 50 F HN 0.294 nan 8.300 nan 0.000 0.470 51 I N 3.703 124.132 120.570 -0.235 0.000 2.775 51 I HA -0.039 4.130 4.170 -0.001 0.000 0.290 51 I C 0.918 176.655 176.117 -0.634 0.000 1.203 51 I CA 0.744 61.530 61.300 -0.857 0.000 1.433 51 I CB 0.624 37.744 38.000 -1.466 0.000 1.354 51 I HN 0.619 nan 8.210 nan 0.000 0.579 52 Q N 4.645 124.048 119.800 -0.660 0.000 2.548 52 Q HA 0.235 4.574 4.340 -0.001 0.000 0.230 52 Q C -0.337 175.516 176.000 -0.246 0.000 0.899 52 Q CA 0.558 56.083 55.803 -0.464 0.000 0.936 52 Q CB 0.077 28.473 28.738 -0.570 0.000 1.114 52 Q HN 0.900 nan 8.270 nan 0.000 0.606 53 N N -0.906 117.687 118.700 -0.179 0.000 3.043 53 N HA 0.429 5.168 4.740 -0.001 0.000 0.243 53 N C -1.454 174.062 175.510 0.011 0.000 1.347 53 N CA -0.496 52.562 53.050 0.014 0.000 0.896 53 N CB 0.885 39.427 38.487 0.090 0.000 1.501 53 N HN -0.085 nan 8.380 nan 0.000 0.504 54 I N 0.175 120.820 120.570 0.125 0.000 2.569 54 I HA 0.542 4.711 4.170 -0.001 0.000 0.296 54 I C -0.634 175.534 176.117 0.086 0.000 1.028 54 I CA -0.678 60.665 61.300 0.072 0.000 1.082 54 I CB 2.344 40.402 38.000 0.097 0.000 1.264 54 I HN 0.547 nan 8.210 nan 0.000 0.429 55 T N 4.855 119.434 114.554 0.041 0.000 2.879 55 T HA 0.322 4.672 4.350 -0.001 0.000 0.290 55 T C -0.796 173.907 174.700 0.005 0.000 0.993 55 T CA -0.411 61.712 62.100 0.038 0.000 0.975 55 T CB 2.076 70.966 68.868 0.036 0.000 0.981 55 T HN 0.331 nan 8.240 nan 0.000 0.439 56 V N 3.126 123.052 119.914 0.020 0.000 2.439 56 V HA 0.692 4.811 4.120 -0.001 0.000 0.282 56 V C -0.612 175.482 176.094 0.001 0.000 1.039 56 V CA -0.262 62.035 62.300 -0.005 0.000 0.913 56 V CB 1.350 33.207 31.823 0.058 0.000 0.983 56 V HN 0.880 nan 8.190 nan 0.000 0.460 57 E N 3.937 124.114 120.200 -0.038 0.000 2.287 57 E HA 0.334 4.684 4.350 -0.001 0.000 0.274 57 E C -0.155 176.424 176.600 -0.035 0.000 0.896 57 E CA -0.102 56.288 56.400 -0.016 0.000 0.788 57 E CB 1.995 31.690 29.700 -0.009 0.000 1.244 57 E HN 0.954 nan 8.360 nan 0.000 0.408 58 S N 2.461 118.168 115.700 0.011 0.000 3.587 58 S HA -0.256 4.213 4.470 -0.001 0.000 0.337 58 S C 0.959 175.558 174.600 -0.003 0.000 1.119 58 S CA 1.422 59.637 58.200 0.025 0.000 0.976 58 S CB -1.523 61.704 63.200 0.045 0.000 0.922 58 S HN 1.098 nan 8.310 nan 0.000 0.503 59 G N 0.054 108.858 108.800 0.006 0.000 2.225 59 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 59 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 59 G C -0.178 174.610 174.900 -0.187 0.000 0.988 59 G CA 0.181 45.274 45.100 -0.013 0.000 0.625 59 G HN 0.641 nan 8.290 nan 0.000 0.527 60 N N 0.403 118.919 118.700 -0.306 0.000 2.524 60 N HA 0.524 5.263 4.740 -0.001 0.000 0.283 60 N C 0.185 175.468 175.510 -0.379 0.000 1.142 60 N CA -0.164 52.563 53.050 -0.538 0.000 0.984 60 N CB 1.103 38.924 38.487 -1.110 0.000 1.155 60 N HN 0.259 nan 8.380 nan 0.000 0.467 61 L N 2.146 123.113 121.223 -0.426 0.000 2.264 61 L HA 0.298 4.638 4.340 -0.001 0.000 0.287 61 L C -0.061 176.676 176.870 -0.222 0.000 1.039 61 L CA -0.601 54.024 54.840 -0.358 0.000 0.829 61 L CB 0.281 41.992 42.059 -0.580 0.000 1.211 61 L HN 0.206 nan 8.230 nan 0.000 0.427 62 N N 3.382 122.013 118.700 -0.115 0.000 2.469 62 N HA 0.269 5.008 4.740 -0.001 0.000 0.239 62 N C 0.125 175.651 175.510 0.027 0.000 1.053 62 N CA -0.052 52.993 53.050 -0.007 0.000 0.937 62 N CB 2.074 40.576 38.487 0.026 0.000 1.163 62 N HN 0.695 nan 8.380 nan 0.000 0.509 63 G N 1.077 109.919 108.800 0.070 0.000 2.356 63 G HA2 0.440 4.399 3.960 -0.001 0.000 0.322 63 G HA3 0.440 4.399 3.960 -0.001 0.000 0.322 63 G C -1.099 173.891 174.900 0.149 0.000 1.125 63 G CA -0.350 44.759 45.100 0.015 0.000 0.885 63 G HN 0.363 nan 8.290 nan 0.000 0.467 64 F N 3.334 123.139 119.950 -0.241 0.000 2.388 64 F HA 0.776 5.303 4.527 -0.001 0.000 0.358 64 F C -1.442 174.136 175.800 -0.370 0.000 1.122 64 F CA -2.473 55.385 58.000 -0.237 0.000 1.056 64 F CB 0.683 39.574 39.000 -0.183 0.000 1.155 64 F HN 0.268 nan 8.300 nan 0.000 0.461 65 F N 4.992 124.595 119.950 -0.578 0.000 2.613 65 F HA 0.722 5.248 4.527 -0.001 0.000 0.342 65 F C -0.809 174.569 175.800 -0.704 0.000 1.066 65 F CA -1.174 56.470 58.000 -0.593 0.000 1.002 65 F CB 1.493 40.294 39.000 -0.333 0.000 1.319 65 F HN 0.214 nan 8.300 nan 0.000 0.495 66 L N 0.597 121.701 121.223 -0.199 0.000 2.401 66 L HA 0.656 4.996 4.340 -0.001 0.000 0.266 66 L C -0.608 176.318 176.870 0.093 0.000 0.991 66 L CA -0.496 54.272 54.840 -0.119 0.000 0.818 66 L CB 2.477 44.446 42.059 -0.149 0.000 1.321 66 L HN 0.633 nan 8.230 nan 0.000 0.413 67 T N 1.831 116.429 114.554 0.073 0.000 2.909 67 T HA 0.424 4.773 4.350 -0.001 0.000 0.299 67 T C -0.963 173.816 174.700 0.133 0.000 1.073 67 T CA -0.613 61.538 62.100 0.085 0.000 0.999 67 T CB 1.804 70.650 68.868 -0.036 0.000 1.098 67 T HN 0.603 nan 8.240 nan 0.000 0.477 68 R N 3.206 123.819 120.500 0.188 0.000 2.207 68 R HA 0.461 4.801 4.340 -0.001 0.000 0.334 68 R C -0.782 175.569 176.300 0.084 0.000 1.013 68 R CA -0.618 55.567 56.100 0.141 0.000 0.858 68 R CB 0.238 30.647 30.300 0.182 0.000 1.094 68 R HN 0.335 nan 8.270 nan 0.000 0.457 69 K N 3.951 124.388 120.400 0.062 0.000 2.502 69 K HA 0.203 4.523 4.320 -0.001 0.000 0.254 69 K C -0.699 175.926 176.600 0.042 0.000 0.947 69 K CA -0.749 55.566 56.287 0.047 0.000 0.834 69 K CB 1.613 34.139 32.500 0.044 0.000 1.112 69 K HN 0.725 nan 8.250 nan 0.000 0.427 70 N N 1.690 120.413 118.700 0.038 0.000 2.758 70 N HA -0.196 4.544 4.740 -0.001 0.000 0.248 70 N C 0.658 176.187 175.510 0.032 0.000 1.076 70 N CA 1.228 54.297 53.050 0.032 0.000 0.696 70 N CB -1.124 37.381 38.487 0.030 0.000 0.979 70 N HN 1.087 nan 8.380 nan 0.000 0.550 71 G N -0.755 108.067 108.800 0.036 0.000 2.196 71 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.268 71 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.268 71 G C -0.081 174.838 174.900 0.031 0.000 0.975 71 G CA 0.898 46.018 45.100 0.033 0.000 0.648 71 G HN 0.567 nan 8.290 nan 0.000 0.538 72 Q N -0.655 119.166 119.800 0.036 0.000 2.316 72 Q HA 0.500 4.839 4.340 -0.001 0.000 0.264 72 Q C -0.229 175.797 176.000 0.044 0.000 0.987 72 Q CA -0.699 55.125 55.803 0.035 0.000 0.852 72 Q CB 1.709 30.468 28.738 0.035 0.000 1.287 72 Q HN 0.285 nan 8.270 nan 0.000 0.448 73 c N 5.057 123.677 118.600 0.034 0.000 2.442 73 c HA 0.392 4.961 4.570 -0.001 0.000 0.362 73 c C 0.482 174.598 174.090 0.043 0.000 1.242 73 c CA -0.556 55.795 56.329 0.037 0.000 1.741 73 c CB -1.752 40.758 42.510 0.001 0.000 2.378 73 c HN 0.616 nan 8.230 nan 0.000 0.549 74 I N 2.271 122.872 120.570 0.053 0.000 2.693 74 I HA 0.620 4.790 4.170 -0.001 0.000 0.303 74 I C -2.834 173.318 176.117 0.058 0.000 1.025 74 I CA -2.810 58.530 61.300 0.066 0.000 1.086 74 I CB 1.541 39.584 38.000 0.071 0.000 1.268 74 I HN 0.235 nan 8.210 nan 0.000 0.440 75 P HA 0.241 nan 4.420 nan 0.000 0.268 75 P C -1.096 176.229 177.300 0.041 0.000 1.204 75 P CA -0.070 63.116 63.100 0.144 0.000 0.768 75 P CB 0.673 32.565 31.700 0.321 0.000 0.842 76 L N 4.887 126.039 121.223 -0.119 0.000 2.476 76 L HA 0.448 4.788 4.340 -0.001 0.000 0.269 76 L C -1.853 174.933 176.870 -0.139 0.000 0.965 76 L CA -0.679 54.113 54.840 -0.080 0.000 0.845 76 L CB 0.955 42.938 42.059 -0.126 0.000 1.259 76 L HN 0.224 nan 8.230 nan 0.000 0.403 77 Y N 5.947 126.338 120.300 0.152 0.000 2.417 77 Y HA 0.646 5.196 4.550 -0.001 0.000 0.336 77 Y C -0.442 175.490 175.900 0.054 0.000 0.961 77 Y CA -0.569 57.633 58.100 0.169 0.000 1.215 77 Y CB 1.120 39.653 38.460 0.122 0.000 1.120 77 Y HN 0.397 nan 8.280 nan 0.000 0.499 78 L N 3.145 124.469 121.223 0.168 0.000 2.346 78 L HA 0.698 5.037 4.340 -0.001 0.000 0.274 78 L C -0.286 176.644 176.870 0.100 0.000 1.007 78 L CA -0.714 54.139 54.840 0.021 0.000 0.818 78 L CB 2.216 44.139 42.059 -0.227 0.000 1.284 78 L HN 0.449 nan 8.230 nan 0.000 0.424 79 T N 1.838 116.436 114.554 0.072 0.000 2.815 79 T HA 0.549 4.899 4.350 -0.001 0.000 0.289 79 T C -0.195 174.543 174.700 0.064 0.000 1.000 79 T CA -0.459 61.690 62.100 0.081 0.000 0.958 79 T CB 1.586 70.578 68.868 0.206 0.000 0.944 79 T HN 0.636 nan 8.240 nan 0.000 0.442 80 A N 3.767 126.528 122.820 -0.099 0.000 2.269 80 A HA 0.693 5.013 4.320 -0.001 0.000 0.302 80 A C -0.553 176.993 177.584 -0.063 0.000 1.266 80 A CA -0.401 51.565 52.037 -0.117 0.000 0.894 80 A CB -0.219 18.543 19.000 -0.397 0.000 1.147 80 A HN 0.729 nan 8.150 nan 0.000 0.537 81 F N 2.304 122.302 119.950 0.079 0.000 2.394 81 F HA 0.326 4.853 4.527 -0.001 0.000 0.340 81 F C 1.222 177.120 175.800 0.163 0.000 1.105 81 F CA -0.160 57.906 58.000 0.111 0.000 1.124 81 F CB 1.477 40.499 39.000 0.037 0.000 1.145 81 F HN 0.644 nan 8.300 nan 0.000 0.505 82 K N 1.521 121.949 120.400 0.047 0.000 2.382 82 K HA 0.367 4.687 4.320 -0.001 0.000 0.275 82 K C -0.112 176.450 176.600 -0.063 0.000 1.009 82 K CA -0.362 55.830 56.287 -0.160 0.000 0.970 82 K CB 0.572 32.978 32.500 -0.156 0.000 0.934 82 K HN 0.697 nan 8.250 nan 0.000 0.479 83 T N -0.864 113.580 114.554 -0.182 0.000 2.841 83 T HA 0.237 4.587 4.350 -0.001 0.000 0.276 83 T C 0.633 175.299 174.700 -0.058 0.000 1.003 83 T CA -0.878 61.178 62.100 -0.073 0.000 0.995 83 T CB 1.265 70.087 68.868 -0.078 0.000 1.260 83 T HN 0.569 nan 8.240 nan 0.000 0.581 84 E N 0.310 120.500 120.200 -0.017 0.000 2.358 84 E HA 0.093 4.442 4.350 -0.001 0.000 0.195 84 E C 0.530 177.136 176.600 0.010 0.000 1.010 84 E CA 0.546 56.949 56.400 0.004 0.000 0.856 84 E CB 0.002 29.711 29.700 0.015 0.000 0.795 84 E HN 0.551 nan 8.360 nan 0.000 0.504 85 E N 0.468 120.669 120.200 0.001 0.000 2.342 85 E HA 0.365 4.715 4.350 -0.001 0.000 0.257 85 E C -0.223 176.402 176.600 0.042 0.000 1.150 85 E CA -0.369 56.053 56.400 0.036 0.000 0.926 85 E CB 0.784 30.525 29.700 0.069 0.000 1.074 85 E HN -0.018 nan 8.360 nan 0.000 0.449 86 A N 1.529 124.409 122.820 0.099 0.000 2.362 86 A HA 0.225 4.544 4.320 -0.001 0.000 0.276 86 A C 0.362 178.082 177.584 0.226 0.000 1.153 86 A CA -0.071 52.054 52.037 0.148 0.000 0.813 86 A CB -0.105 18.974 19.000 0.132 0.000 1.081 86 A HN 0.724 nan 8.150 nan 0.000 0.507 87 R N -0.355 120.340 120.500 0.325 0.000 3.875 87 R HA -0.193 4.147 4.340 -0.001 0.000 0.321 87 R C 0.157 176.604 176.300 0.246 0.000 1.196 87 R CA 1.538 57.946 56.100 0.513 0.000 0.868 87 R CB -1.769 28.892 30.300 0.601 0.000 1.333 87 R HN 0.906 nan 8.270 nan 0.000 0.522 88 Q N 0.377 120.081 119.800 -0.159 0.000 2.312 88 Q HA 0.647 4.986 4.340 -0.001 0.000 0.263 88 Q C -1.113 174.520 176.000 -0.612 0.000 0.995 88 Q CA -0.615 55.038 55.803 -0.250 0.000 0.853 88 Q CB 1.037 29.683 28.738 -0.153 0.000 1.300 88 Q HN 0.061 nan 8.270 nan 0.000 0.448 89 F N 1.066 120.935 119.950 -0.135 0.000 2.640 89 F HA 0.540 5.067 4.527 -0.001 0.000 0.324 89 F C -0.609 175.136 175.800 -0.093 0.000 1.077 89 F CA -1.022 56.914 58.000 -0.106 0.000 0.965 89 F CB 1.701 40.624 39.000 -0.129 0.000 1.351 89 F HN 0.403 nan 8.300 nan 0.000 0.487 90 K N 1.522 122.024 120.400 0.170 0.000 2.345 90 K HA 0.772 5.091 4.320 -0.001 0.000 0.255 90 K C -2.176 174.480 176.600 0.094 0.000 0.934 90 K CA -0.593 55.751 56.287 0.096 0.000 0.801 90 K CB 1.807 34.357 32.500 0.083 0.000 1.137 90 K HN 0.607 nan 8.250 nan 0.000 0.424 91 L N 3.639 124.871 121.223 0.015 0.000 2.438 91 L HA 0.555 4.895 4.340 -0.001 0.000 0.270 91 L C -1.745 175.147 176.870 0.037 0.000 0.972 91 L CA -0.331 54.503 54.840 -0.010 0.000 0.831 91 L CB 1.989 43.937 42.059 -0.186 0.000 1.273 91 L HN 0.691 nan 8.230 nan 0.000 0.405 92 N N 4.965 123.703 118.700 0.063 0.000 2.462 92 N HA 0.328 5.067 4.740 -0.001 0.000 0.242 92 N C -1.875 173.725 175.510 0.151 0.000 1.010 92 N CA -0.030 53.067 53.050 0.079 0.000 0.939 92 N CB 1.018 39.527 38.487 0.036 0.000 1.127 92 N HN 0.647 nan 8.380 nan 0.000 0.509 93 Y N 2.244 122.538 120.300 -0.010 0.000 2.299 93 Y HA 0.139 4.688 4.550 -0.001 0.000 0.318 93 Y C -1.007 174.919 175.900 0.043 0.000 1.205 93 Y CA -0.746 57.345 58.100 -0.015 0.000 1.106 93 Y CB 0.105 38.547 38.460 -0.030 0.000 1.246 93 Y HN 0.477 nan 8.280 nan 0.000 0.415 94 Y N 3.546 123.465 120.300 -0.635 0.000 3.037 94 Y HA -0.009 4.541 4.550 -0.001 0.000 0.204 94 Y C 1.013 176.541 175.900 -0.620 0.000 1.275 94 Y CA 1.917 59.533 58.100 -0.807 0.000 1.066 94 Y CB -1.085 36.805 38.460 -0.950 0.000 1.305 94 Y HN 1.344 nan 8.280 nan 0.000 0.499 95 G N -1.173 107.520 108.800 -0.178 0.000 2.483 95 G HA2 0.038 3.998 3.960 -0.001 0.000 0.521 95 G HA3 0.038 3.998 3.960 -0.001 0.000 0.521 95 G C -0.523 174.459 174.900 0.137 0.000 1.278 95 G CA -0.676 44.483 45.100 0.098 0.000 0.965 95 G HN 0.403 nan 8.290 nan 0.000 0.504 96 T N 2.050 116.725 114.554 0.202 0.000 2.845 96 T HA 0.593 4.942 4.350 -0.001 0.000 0.288 96 T C 0.042 174.918 174.700 0.293 0.000 0.980 96 T CA -0.509 61.699 62.100 0.179 0.000 1.071 96 T CB 0.795 69.718 68.868 0.092 0.000 0.941 96 T HN 0.565 nan 8.240 nan 0.000 0.487 97 N N 3.012 121.825 118.700 0.188 0.000 2.442 97 N HA 0.209 4.948 4.740 -0.001 0.000 0.274 97 N C -1.465 174.119 175.510 0.124 0.000 1.002 97 N CA -0.612 52.534 53.050 0.161 0.000 0.910 97 N CB 1.808 40.273 38.487 -0.036 0.000 1.244 97 N HN 0.540 nan 8.380 nan 0.000 0.492 98 D N 1.731 122.291 120.400 0.266 0.000 2.316 98 D HA 0.172 4.811 4.640 -0.001 0.000 0.245 98 D C -0.074 176.291 176.300 0.108 0.000 1.171 98 D CA -0.005 54.094 54.000 0.165 0.000 0.856 98 D CB 1.898 42.875 40.800 0.294 0.000 1.090 98 D HN 0.086 nan 8.370 nan 0.000 0.476 99 V N 4.019 123.915 119.914 -0.030 0.000 2.370 99 V HA 0.251 4.371 4.120 -0.001 0.000 0.283 99 V C -0.625 175.534 176.094 0.107 0.000 1.023 99 V CA -0.672 61.710 62.300 0.136 0.000 0.857 99 V CB 0.439 32.342 31.823 0.133 0.000 0.985 99 V HN 0.339 nan 8.190 nan 0.000 0.443 100 Y N 4.020 124.626 120.300 0.509 0.000 2.393 100 Y HA 0.562 5.112 4.550 -0.001 0.000 0.341 100 Y C -0.429 175.700 175.900 0.383 0.000 0.988 100 Y CA -0.848 57.514 58.100 0.437 0.000 1.078 100 Y CB 1.720 40.389 38.460 0.349 0.000 1.203 100 Y HN 0.666 nan 8.280 nan 0.000 0.453 101 Y N 3.572 124.095 120.300 0.371 0.000 2.377 101 Y HA 0.620 5.169 4.550 -0.001 0.000 0.339 101 Y C -0.833 175.103 175.900 0.059 0.000 1.011 101 Y CA -0.827 57.273 58.100 -0.001 0.000 1.093 101 Y CB 1.167 39.649 38.460 0.037 0.000 1.201 101 Y HN 0.733 nan 8.280 nan 0.000 0.455 102 E N 3.168 122.856 120.200 -0.852 0.000 2.413 102 E HA 0.661 5.010 4.350 -0.001 0.000 0.277 102 E C -1.599 174.535 176.600 -0.775 0.000 0.958 102 E CA -1.332 54.684 56.400 -0.639 0.000 0.779 102 E CB 2.188 31.773 29.700 -0.193 0.000 1.278 102 E HN 0.494 nan 8.360 nan 0.000 0.456 103 S N 0.313 115.715 115.700 -0.496 0.000 2.596 103 S HA 0.140 4.610 4.470 -0.001 0.000 0.305 103 S C -0.606 173.832 174.600 -0.270 0.000 1.086 103 S CA -0.058 57.858 58.200 -0.472 0.000 0.909 103 S CB 0.978 63.756 63.200 -0.703 0.000 1.106 103 S HN 0.764 nan 8.310 nan 0.000 0.450 104 S N 2.342 117.968 115.700 -0.123 0.000 2.634 104 S HA 0.499 4.968 4.470 -0.001 0.000 0.221 104 S C 0.474 175.045 174.600 -0.048 0.000 0.952 104 S CA 0.360 58.554 58.200 -0.009 0.000 0.930 104 S CB -0.117 63.154 63.200 0.120 0.000 0.780 104 S HN 1.414 nan 8.310 nan 0.000 0.498 105 K N 1.039 121.282 120.400 -0.262 0.000 3.072 105 K HA 0.538 4.858 4.320 -0.001 0.000 0.216 105 K C -2.767 173.691 176.600 -0.237 0.000 1.253 105 K CA -0.980 55.198 56.287 -0.182 0.000 0.891 105 K CB -0.421 32.074 32.500 -0.008 0.000 1.224 105 K HN 0.136 nan 8.250 nan 0.000 0.570 106 P HA -0.239 nan 4.420 nan 0.000 0.217 106 P C 0.821 178.205 177.300 0.140 0.000 1.148 106 P CA 1.450 64.583 63.100 0.055 0.000 0.834 106 P CB 0.282 32.031 31.700 0.081 0.000 0.783 107 N N -1.183 117.559 118.700 0.071 0.000 2.415 107 N HA -0.029 4.710 4.740 -0.001 0.000 0.176 107 N C 1.400 176.949 175.510 0.066 0.000 1.042 107 N CA 0.793 53.879 53.050 0.060 0.000 0.902 107 N CB -0.021 38.480 38.487 0.023 0.000 0.986 107 N HN 0.382 nan 8.380 nan 0.000 0.447 108 E N -0.479 119.789 120.200 0.113 0.000 2.132 108 E HA 0.031 4.381 4.350 -0.001 0.000 0.193 108 E C 0.007 176.841 176.600 0.391 0.000 0.951 108 E CA 0.456 56.972 56.400 0.193 0.000 0.843 108 E CB 0.283 30.118 29.700 0.224 0.000 0.807 108 E HN 0.382 nan 8.360 nan 0.000 0.467 109 Y N -0.843 119.656 120.300 0.331 0.000 2.677 109 Y HA 0.780 5.329 4.550 -0.001 0.000 0.334 109 Y C -1.451 174.622 175.900 0.288 0.000 1.154 109 Y CA -1.668 56.671 58.100 0.397 0.000 1.070 109 Y CB 1.243 39.810 38.460 0.179 0.000 1.294 109 Y HN -0.139 nan 8.280 nan 0.000 0.475 110 A N 1.624 124.587 122.820 0.239 0.000 2.459 110 A HA 0.694 5.013 4.320 -0.001 0.000 0.296 110 A C -1.749 175.717 177.584 -0.197 0.000 1.039 110 A CA -1.128 50.819 52.037 -0.151 0.000 0.698 110 A CB 1.506 20.248 19.000 -0.430 0.000 1.261 110 A HN 0.680 nan 8.150 nan 0.000 0.405 111 K N 1.270 121.435 120.400 -0.392 0.000 2.274 111 K HA 0.631 4.950 4.320 -0.001 0.000 0.262 111 K C -1.811 174.458 176.600 -0.552 0.000 0.961 111 K CA -0.070 56.028 56.287 -0.314 0.000 0.833 111 K CB 1.640 34.112 32.500 -0.047 0.000 1.102 111 K HN 0.539 nan 8.250 nan 0.000 0.436 112 F N 3.428 123.206 119.950 -0.287 0.000 2.460 112 F HA 0.434 4.961 4.527 -0.001 0.000 0.341 112 F C 0.032 175.706 175.800 -0.209 0.000 1.130 112 F CA -0.785 57.115 58.000 -0.166 0.000 0.962 112 F CB 1.119 39.958 39.000 -0.269 0.000 1.171 112 F HN 0.210 nan 8.300 nan 0.000 0.436 113 I N 4.457 125.146 120.570 0.199 0.000 2.336 113 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 113 I C -1.006 175.297 176.117 0.310 0.000 0.991 113 I CA -0.597 60.747 61.300 0.073 0.000 1.227 113 I CB 0.950 39.012 38.000 0.103 0.000 1.366 113 I HN 0.310 nan 8.210 nan 0.000 0.466 114 F N 5.929 125.759 119.950 -0.200 0.000 2.402 114 F HA 0.360 4.887 4.527 -0.001 0.000 0.355 114 F C -0.325 175.267 175.800 -0.346 0.000 1.123 114 F CA -1.386 56.510 58.000 -0.174 0.000 1.021 114 F CB 0.569 39.447 39.000 -0.203 0.000 1.160 114 F HN 0.269 nan 8.300 nan 0.000 0.451 115 Y N 2.697 123.120 120.300 0.205 0.000 2.518 115 Y HA 0.175 4.725 4.550 -0.001 0.000 0.344 115 Y C 0.812 176.650 175.900 -0.104 0.000 0.982 115 Y CA -0.270 57.841 58.100 0.018 0.000 1.234 115 Y CB 0.564 39.081 38.460 0.096 0.000 1.114 115 Y HN 0.480 nan 8.280 nan 0.000 0.515 116 N N 3.654 122.292 118.700 -0.103 0.000 2.426 116 N HA 0.158 4.898 4.740 -0.001 0.000 0.275 116 N C -1.803 173.645 175.510 -0.103 0.000 1.019 116 N CA -0.362 52.675 53.050 -0.022 0.000 0.941 116 N CB 0.655 39.129 38.487 -0.021 0.000 1.123 116 N HN 0.455 nan 8.380 nan 0.000 0.486 117 Y N 2.276 122.684 120.300 0.181 0.000 2.356 117 Y HA 0.301 4.850 4.550 -0.001 0.000 0.334 117 Y C -0.280 175.766 175.900 0.243 0.000 0.958 117 Y CA -0.826 57.382 58.100 0.180 0.000 1.196 117 Y CB 0.786 39.331 38.460 0.141 0.000 1.137 117 Y HN 0.550 nan 8.280 nan 0.000 0.485 118 H N 3.237 122.436 119.070 0.215 0.000 3.096 118 H HA 0.296 4.851 4.556 -0.001 0.000 0.335 118 H C -0.907 174.494 175.328 0.122 0.000 0.990 118 H CA -1.443 54.702 56.048 0.162 0.000 1.393 118 H CB 0.807 30.673 29.762 0.173 0.000 1.742 118 H HN 0.695 nan 8.280 nan 0.000 0.501 119 D N 4.211 124.554 120.400 -0.095 0.000 2.739 119 D HA -0.151 4.489 4.640 -0.001 0.000 0.240 119 D C 1.080 177.385 176.300 0.008 0.000 1.114 119 D CA 1.401 55.332 54.000 -0.115 0.000 0.695 119 D CB -1.327 39.353 40.800 -0.200 0.000 1.078 119 D HN 1.144 nan 8.370 nan 0.000 0.434 120 G N 0.257 109.097 108.800 0.067 0.000 2.186 120 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.266 120 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.266 120 G C 0.339 175.304 174.900 0.109 0.000 0.982 120 G CA 1.281 46.435 45.100 0.089 0.000 0.670 120 G HN 0.637 nan 8.290 nan 0.000 0.533 121 K N -0.037 120.433 120.400 0.117 0.000 2.164 121 K HA 0.651 4.970 4.320 -0.001 0.000 0.258 121 K C -0.323 176.342 176.600 0.109 0.000 0.951 121 K CA -0.787 55.563 56.287 0.104 0.000 0.844 121 K CB 1.791 34.343 32.500 0.085 0.000 1.099 121 K HN 0.014 nan 8.250 nan 0.000 0.435 122 V N 3.270 123.218 119.914 0.056 0.000 2.513 122 V HA 0.400 4.519 4.120 -0.001 0.000 0.299 122 V C -0.663 175.417 176.094 -0.023 0.000 1.035 122 V CA -0.809 61.460 62.300 -0.052 0.000 0.889 122 V CB 1.468 33.246 31.823 -0.076 0.000 0.988 122 V HN 0.908 nan 8.190 nan 0.000 0.440 123 N N 1.302 119.960 118.700 -0.069 0.000 2.525 123 N HA 0.721 5.460 4.740 -0.001 0.000 0.270 123 N C -1.659 173.785 175.510 -0.111 0.000 1.321 123 N CA -0.519 52.500 53.050 -0.050 0.000 0.797 123 N CB 2.677 41.136 38.487 -0.047 0.000 1.529 123 N HN 0.521 nan 8.380 nan 0.000 0.491 124 V N 1.400 121.235 119.914 -0.132 0.000 2.604 124 V HA 0.728 4.848 4.120 -0.001 0.000 0.305 124 V C -1.475 174.441 176.094 -0.298 0.000 1.043 124 V CA -0.338 61.817 62.300 -0.241 0.000 0.888 124 V CB 1.478 33.206 31.823 -0.159 0.000 0.995 124 V HN 0.398 nan 8.190 nan 0.000 0.429 125 V N 6.786 126.466 119.914 -0.390 0.000 2.462 125 V HA 0.746 4.866 4.120 -0.001 0.000 0.288 125 V C 0.258 176.060 176.094 -0.485 0.000 1.020 125 V CA -0.157 61.863 62.300 -0.467 0.000 0.857 125 V CB 1.358 32.803 31.823 -0.631 0.000 1.013 125 V HN 1.148 nan 8.190 nan 0.000 0.431 126 A N 4.867 127.428 122.820 -0.432 0.000 2.301 126 A HA 0.754 5.074 4.320 -0.001 0.000 0.312 126 A C -0.122 177.351 177.584 -0.184 0.000 1.182 126 A CA -0.607 51.266 52.037 -0.274 0.000 0.826 126 A CB 0.556 19.445 19.000 -0.186 0.000 1.134 126 A HN 0.773 nan 8.150 nan 0.000 0.501 127 N N 1.384 119.932 118.700 -0.253 0.000 2.342 127 N HA 0.417 5.156 4.740 -0.001 0.000 0.293 127 N C -1.753 173.542 175.510 -0.358 0.000 1.026 127 N CA -0.520 52.348 53.050 -0.303 0.000 0.857 127 N CB 2.302 40.488 38.487 -0.502 0.000 1.256 127 N HN 0.474 nan 8.380 nan 0.000 0.484 128 L N 3.914 124.901 121.223 -0.393 0.000 2.301 128 L HA 0.511 4.850 4.340 -0.001 0.000 0.278 128 L C -1.276 175.655 176.870 0.101 0.000 1.022 128 L CA -0.400 54.178 54.840 -0.435 0.000 0.854 128 L CB -0.203 41.238 42.059 -1.030 0.000 1.226 128 L HN 0.436 nan 8.230 nan 0.000 0.429 129 F N 3.032 122.973 119.950 -0.015 0.000 2.394 129 F HA 0.673 5.199 4.527 -0.001 0.000 0.340 129 F C 1.132 177.147 175.800 0.358 0.000 1.105 129 F CA -0.716 57.360 58.000 0.125 0.000 1.124 129 F CB 1.942 40.890 39.000 -0.087 0.000 1.145 129 F HN 0.602 nan 8.300 nan 0.000 0.505 130 G N 2.123 111.327 108.800 0.673 0.000 2.533 130 G HA2 0.303 4.262 3.960 -0.001 0.000 0.304 130 G HA3 0.303 4.262 3.960 -0.001 0.000 0.304 130 G C 0.200 175.427 174.900 0.545 0.000 1.263 130 G CA -0.622 44.834 45.100 0.593 0.000 0.964 130 G HN 0.481 nan 8.290 nan 0.000 0.479 131 R N -0.750 119.898 120.500 0.247 0.000 2.189 131 R HA 0.015 4.354 4.340 -0.001 0.000 0.223 131 R C 1.324 177.717 176.300 0.154 0.000 1.092 131 R CA 1.295 57.365 56.100 -0.050 0.000 0.989 131 R CB -0.394 29.819 30.300 -0.145 0.000 0.876 131 R HN 0.720 nan 8.270 nan 0.000 0.457 132 T N -3.652 110.979 114.554 0.129 0.000 2.901 132 T HA 0.340 4.689 4.350 -0.001 0.000 0.293 132 T C -2.259 172.325 174.700 -0.193 0.000 1.084 132 T CA -1.859 60.203 62.100 -0.064 0.000 1.008 132 T CB 2.841 71.672 68.868 -0.062 0.000 1.170 132 T HN -0.209 nan 8.240 nan 0.000 0.509 133 P HA -0.061 nan 4.420 nan 0.000 0.223 133 P C 0.070 177.340 177.300 -0.050 0.000 1.140 133 P CA 1.021 63.949 63.100 -0.286 0.000 0.783 133 P CB 0.033 31.564 31.700 -0.282 0.000 0.759 134 N N -1.188 117.488 118.700 -0.040 0.000 2.647 134 N HA 0.491 5.230 4.740 -0.001 0.000 0.266 134 N C -1.359 174.160 175.510 0.015 0.000 1.373 134 N CA -0.646 52.400 53.050 -0.008 0.000 0.807 134 N CB 1.504 39.976 38.487 -0.026 0.000 1.513 134 N HN -0.198 nan 8.380 nan 0.000 0.505 135 L N 0.215 121.442 121.223 0.006 0.000 2.359 135 L HA 0.492 4.832 4.340 -0.001 0.000 0.256 135 L C 0.411 177.276 176.870 -0.008 0.000 1.026 135 L CA -0.944 53.902 54.840 0.009 0.000 0.828 135 L CB 1.908 43.962 42.059 -0.008 0.000 1.406 135 L HN 0.683 nan 8.230 nan 0.000 0.413 136 S N -0.654 115.044 115.700 -0.004 0.000 2.573 136 S HA 0.077 4.547 4.470 -0.001 0.000 0.277 136 S C 0.701 175.291 174.600 -0.018 0.000 1.346 136 S CA -0.485 57.712 58.200 -0.005 0.000 1.034 136 S CB 0.529 63.732 63.200 0.006 0.000 0.879 136 S HN 0.657 nan 8.310 nan 0.000 0.528 137 N N 1.872 120.567 118.700 -0.009 0.000 2.149 137 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 137 N C 1.481 176.987 175.510 -0.007 0.000 1.019 137 N CA 1.773 54.820 53.050 -0.006 0.000 0.857 137 N CB -0.444 38.044 38.487 0.000 0.000 0.997 137 N HN 0.718 nan 8.380 nan 0.000 0.426 138 E N 1.248 121.444 120.200 -0.006 0.000 2.049 138 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 138 E C 2.124 178.710 176.600 -0.024 0.000 1.007 138 E CA 0.908 57.305 56.400 -0.005 0.000 0.809 138 E CB -0.347 29.355 29.700 0.003 0.000 0.749 138 E HN 0.387 nan 8.360 nan 0.000 0.450 139 I N 0.607 121.140 120.570 -0.062 0.000 2.142 139 I HA -0.297 3.872 4.170 -0.001 0.000 0.240 139 I C 2.111 178.165 176.117 -0.105 0.000 1.078 139 I CA 1.340 62.547 61.300 -0.155 0.000 1.343 139 I CB -0.257 37.575 38.000 -0.280 0.000 1.046 139 I HN 0.033 nan 8.210 nan 0.000 0.405 140 K N 0.512 120.868 120.400 -0.073 0.000 2.147 140 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 140 K C 2.220 178.858 176.600 0.065 0.000 1.049 140 K CA 0.995 57.270 56.287 -0.020 0.000 0.936 140 K CB -0.104 32.379 32.500 -0.028 0.000 0.722 140 K HN 0.137 nan 8.250 nan 0.000 0.446 141 K N 1.258 121.681 120.400 0.037 0.000 2.103 141 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 141 K C 2.501 179.135 176.600 0.056 0.000 1.052 141 K CA 1.313 57.628 56.287 0.047 0.000 0.945 141 K CB 0.014 32.529 32.500 0.025 0.000 0.722 141 K HN 0.071 nan 8.250 nan 0.000 0.443 142 R N 0.678 121.205 120.500 0.045 0.000 2.081 142 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 142 R C 2.208 178.547 176.300 0.065 0.000 1.131 142 R CA 1.782 57.906 56.100 0.040 0.000 0.960 142 R CB -1.714 28.600 30.300 0.022 0.000 0.856 142 R HN 0.392 nan 8.270 nan 0.000 0.436 143 F N 1.472 121.386 119.950 -0.059 0.000 2.134 143 F HA -0.121 4.405 4.527 -0.001 0.000 0.299 143 F C 2.492 178.294 175.800 0.002 0.000 1.097 143 F CA 2.192 60.160 58.000 -0.053 0.000 1.264 143 F CB -0.105 38.830 39.000 -0.107 0.000 1.001 143 F HN 0.458 nan 8.300 nan 0.000 0.479 144 E N 0.085 120.369 120.200 0.139 0.000 2.072 144 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 144 E C 2.051 178.683 176.600 0.054 0.000 0.985 144 E CA 1.548 58.003 56.400 0.092 0.000 0.801 144 E CB -0.197 29.572 29.700 0.115 0.000 0.750 144 E HN 0.591 nan 8.360 nan 0.000 0.452 145 E N 0.534 120.756 120.200 0.036 0.000 2.051 145 E HA -0.198 4.152 4.350 -0.001 0.000 0.192 145 E C 1.936 178.540 176.600 0.007 0.000 0.991 145 E CA 1.214 57.628 56.400 0.023 0.000 0.799 145 E CB -0.094 29.615 29.700 0.015 0.000 0.748 145 E HN 0.315 nan 8.360 nan 0.000 0.449 146 D N 0.434 120.819 120.400 -0.025 0.000 2.133 146 D HA -0.191 4.448 4.640 -0.001 0.000 0.192 146 D C 1.726 178.030 176.300 0.007 0.000 1.001 146 D CA 1.003 54.981 54.000 -0.037 0.000 0.844 146 D CB -0.377 40.371 40.800 -0.088 0.000 0.944 146 D HN 0.066 nan 8.370 nan 0.000 0.447 147 F N 1.035 120.876 119.950 -0.181 0.000 2.102 147 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 147 F C 2.405 178.287 175.800 0.137 0.000 1.105 147 F CA 1.037 59.001 58.000 -0.060 0.000 1.239 147 F CB -0.224 38.644 39.000 -0.221 0.000 0.991 147 F HN -0.170 nan 8.300 nan 0.000 0.474 148 M N 0.234 119.913 119.600 0.132 0.000 2.082 148 M HA -0.279 4.200 4.480 -0.001 0.000 0.258 148 M C 1.793 178.049 176.300 -0.073 0.000 1.069 148 M CA 1.493 56.819 55.300 0.044 0.000 1.102 148 M CB -1.574 31.058 32.600 0.052 0.000 1.336 148 M HN 0.175 nan 8.290 nan 0.000 0.404 149 N N 0.459 119.123 118.700 -0.060 0.000 2.430 149 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 149 N C 1.048 176.463 175.510 -0.158 0.000 1.032 149 N CA 0.837 53.832 53.050 -0.091 0.000 0.893 149 N CB -0.321 38.132 38.487 -0.056 0.000 0.957 149 N HN 0.422 nan 8.380 nan 0.000 0.442 150 R N 0.069 120.444 120.500 -0.208 0.000 2.449 150 R HA 0.193 4.533 4.340 -0.001 0.000 0.262 150 R C 0.442 176.265 176.300 -0.796 0.000 1.006 150 R CA 0.092 56.001 56.100 -0.319 0.000 1.104 150 R CB 0.002 30.231 30.300 -0.119 0.000 1.206 150 R HN 0.062 nan 8.270 nan 0.000 0.538 151 G N 1.038 109.444 108.800 -0.657 0.000 2.326 151 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.286 151 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.286 151 G C -0.369 173.869 174.900 -1.103 0.000 1.096 151 G CA -0.300 44.343 45.100 -0.762 0.000 1.003 151 G HN 0.277 nan 8.290 nan 0.000 0.503 152 F N -1.063 118.734 119.950 -0.256 0.000 2.576 152 F HA 0.655 5.181 4.527 -0.001 0.000 0.313 152 F C 0.818 176.585 175.800 -0.054 0.000 1.078 152 F CA -1.323 56.558 58.000 -0.199 0.000 0.921 152 F CB 1.567 40.312 39.000 -0.425 0.000 1.232 152 F HN 0.049 nan 8.300 nan 0.000 0.459 153 R N 0.631 121.250 120.500 0.199 0.000 2.441 153 R HA 0.317 4.656 4.340 -0.001 0.000 0.284 153 R C 1.015 177.409 176.300 0.157 0.000 1.070 153 R CA -0.747 55.431 56.100 0.130 0.000 1.047 153 R CB 0.733 31.091 30.300 0.097 0.000 1.016 153 R HN 0.591 nan 8.270 nan 0.000 0.477 154 R N 2.042 122.609 120.500 0.110 0.000 2.226 154 R HA -0.191 4.148 4.340 -0.001 0.000 0.246 154 R C 1.320 177.676 176.300 0.093 0.000 1.161 154 R CA 1.864 58.025 56.100 0.102 0.000 0.997 154 R CB 0.046 30.386 30.300 0.067 0.000 0.870 154 R HN 0.699 nan 8.270 nan 0.000 0.465 155 E N -1.012 119.240 120.200 0.088 0.000 2.482 155 E HA -0.117 4.233 4.350 -0.001 0.000 0.196 155 E C 0.352 176.996 176.600 0.074 0.000 1.047 155 E CA 0.933 57.375 56.400 0.070 0.000 0.869 155 E CB -0.070 29.666 29.700 0.059 0.000 0.836 155 E HN 0.466 nan 8.360 nan 0.000 0.520 156 N N 0.547 119.315 118.700 0.113 0.000 2.299 156 N HA 0.195 4.935 4.740 -0.001 0.000 0.187 156 N C 0.011 175.529 175.510 0.015 0.000 1.099 156 N CA 0.158 53.267 53.050 0.097 0.000 0.867 156 N CB 0.573 39.186 38.487 0.209 0.000 0.974 156 N HN 0.140 nan 8.380 nan 0.000 0.477 157 I N 1.684 122.280 120.570 0.043 0.000 2.307 157 I HA 0.228 4.398 4.170 -0.001 0.000 0.289 157 I C -0.741 175.381 176.117 0.007 0.000 1.021 157 I CA -0.450 60.840 61.300 -0.017 0.000 1.224 157 I CB 1.071 39.108 38.000 0.061 0.000 1.376 157 I HN -0.164 nan 8.210 nan 0.000 0.470 158 L N 5.843 127.056 121.223 -0.016 0.000 2.276 158 L HA 0.355 4.695 4.340 -0.001 0.000 0.286 158 L C -0.143 176.731 176.870 0.006 0.000 1.024 158 L CA -0.519 54.322 54.840 0.002 0.000 0.826 158 L CB 1.311 43.370 42.059 0.000 0.000 1.211 158 L HN 0.536 nan 8.230 nan 0.000 0.422 159 D N 4.316 124.721 120.400 0.007 0.000 2.393 159 D HA 0.139 4.778 4.640 -0.001 0.000 0.232 159 D C 0.657 176.947 176.300 -0.017 0.000 1.192 159 D CA -0.314 53.683 54.000 -0.005 0.000 0.882 159 D CB 1.364 42.161 40.800 -0.005 0.000 1.038 159 D HN 0.529 nan 8.370 nan 0.000 0.499 160 I N 1.320 121.883 120.570 -0.011 0.000 3.883 160 I HA 0.062 4.231 4.170 -0.001 0.000 0.326 160 I C 1.697 177.701 176.117 -0.189 0.000 1.283 160 I CA 0.017 61.288 61.300 -0.049 0.000 1.161 160 I CB -0.082 37.977 38.000 0.098 0.000 1.012 160 I HN 0.181 nan 8.210 nan 0.000 0.421 161 S N 0.757 116.393 115.700 -0.107 0.000 2.474 161 S HA 0.024 4.494 4.470 -0.001 0.000 0.235 161 S C 1.588 176.107 174.600 -0.135 0.000 0.997 161 S CA 1.095 59.228 58.200 -0.112 0.000 0.949 161 S CB -0.782 62.393 63.200 -0.041 0.000 0.766 161 S HN 0.668 nan 8.310 nan 0.000 0.517 162 E N 0.356 120.483 120.200 -0.121 0.000 2.501 162 E HA 0.548 4.897 4.350 -0.001 0.000 0.201 162 E C 0.420 176.954 176.600 -0.110 0.000 1.016 162 E CA 0.275 56.619 56.400 -0.094 0.000 0.920 162 E CB 0.010 29.677 29.700 -0.055 0.000 1.023 162 E HN 0.934 nan 8.360 nan 0.000 0.474 163 V N -1.609 118.199 119.914 -0.176 0.000 3.001 163 V HA 0.595 4.714 4.120 -0.001 0.000 0.314 163 V C -0.439 175.502 176.094 -0.256 0.000 1.099 163 V CA -0.791 61.416 62.300 -0.155 0.000 0.989 163 V CB 1.902 33.666 31.823 -0.097 0.000 1.040 163 V HN 0.314 nan 8.190 nan 0.000 0.434 164 D N 1.942 122.263 120.400 -0.130 0.000 2.362 164 D HA 0.304 4.944 4.640 -0.001 0.000 0.238 164 D C -0.106 176.147 176.300 -0.077 0.000 1.212 164 D CA 0.808 54.771 54.000 -0.062 0.000 0.902 164 D CB 0.667 41.457 40.800 -0.018 0.000 1.180 164 D HN 1.141 nan 8.370 nan 0.000 0.445 165 H N -2.718 116.163 119.070 -0.316 0.000 3.012 165 H HA 0.367 4.922 4.556 -0.001 0.000 0.258 165 H C -0.937 174.014 175.328 -0.628 0.000 1.530 165 H CA -1.238 54.389 56.048 -0.702 0.000 1.187 165 H CB 0.186 29.197 29.762 -1.251 0.000 1.907 165 H HN 0.496 nan 8.280 nan 0.000 0.695 166 c N 0.000 118.005 118.600 -0.991 0.000 2.653 166 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 166 c CA 0.000 56.004 56.329 -0.543 0.000 1.963 166 c CB 0.000 42.389 42.510 -0.203 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568