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 3ogk_1_C DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAASXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.609 176.600 0.015 0.000 0.988 5 K CA 0.000 56.293 56.287 0.011 0.000 0.838 5 K CB 0.000 32.506 32.500 0.010 0.000 1.064 6 I N 2.141 122.725 120.570 0.022 0.000 2.603 6 I HA 0.457 4.530 4.170 -0.160 0.000 0.300 6 I C -0.198 175.947 176.117 0.047 0.000 1.017 6 I CA -1.535 59.782 61.300 0.027 0.000 1.098 6 I CB 2.171 40.182 38.000 0.019 0.000 1.279 6 I HN 0.165 nan 8.210 nan 0.000 0.437 7 V N 6.244 126.187 119.914 0.049 0.000 2.394 7 V HA 0.397 4.421 4.120 -0.160 0.000 0.282 7 V C -0.076 176.067 176.094 0.082 0.000 1.031 7 V CA -0.500 61.843 62.300 0.072 0.000 0.881 7 V CB 1.335 33.193 31.823 0.058 0.000 0.982 7 V HN 0.417 nan 8.190 nan 0.000 0.451 8 L N 5.383 126.683 121.223 0.128 0.000 2.305 8 L HA 0.561 4.805 4.340 -0.160 0.000 0.284 8 L C 0.026 177.000 176.870 0.174 0.000 1.013 8 L CA -0.590 54.316 54.840 0.111 0.000 0.819 8 L CB 1.361 43.457 42.059 0.061 0.000 1.227 8 L HN 0.511 nan 8.230 nan 0.000 0.417 9 K N 2.566 123.042 120.400 0.127 0.000 2.268 9 K HA 0.274 4.497 4.320 -0.160 0.000 0.276 9 K C 0.175 176.858 176.600 0.138 0.000 1.080 9 K CA -0.234 56.140 56.287 0.145 0.000 0.910 9 K CB 1.662 34.221 32.500 0.099 0.000 1.163 9 K HN 0.650 nan 8.250 nan 0.000 0.465 10 S N 1.518 117.331 115.700 0.188 0.000 2.598 10 S HA -0.040 4.333 4.470 -0.160 0.000 0.256 10 S C 1.042 175.712 174.600 0.117 0.000 1.350 10 S CA -0.191 58.095 58.200 0.142 0.000 0.984 10 S CB 0.565 63.888 63.200 0.206 0.000 0.930 10 S HN 0.617 nan 8.310 nan 0.000 0.577 11 S N 0.191 115.947 115.700 0.094 0.000 2.859 11 S HA 0.215 4.589 4.470 -0.160 0.000 0.245 11 S C -0.505 174.132 174.600 0.061 0.000 1.008 11 S CA 0.151 58.392 58.200 0.068 0.000 1.089 11 S CB -0.949 62.277 63.200 0.044 0.000 0.798 11 S HN 0.775 nan 8.310 nan 0.000 0.477 12 D N -1.693 118.753 120.400 0.076 0.000 3.285 12 D HA 0.231 4.775 4.640 -0.160 0.000 0.314 12 D C 0.478 176.819 176.300 0.068 0.000 1.601 12 D CA -0.247 53.791 54.000 0.064 0.000 0.772 12 D CB -0.742 40.096 40.800 0.062 0.000 1.312 12 D HN 0.384 nan 8.370 nan 0.000 0.550 13 G N 0.672 109.515 108.800 0.072 0.000 2.342 13 G HA2 -0.159 3.705 3.960 -0.160 0.000 0.267 13 G HA3 -0.159 3.705 3.960 -0.160 0.000 0.267 13 G C -0.486 174.458 174.900 0.074 0.000 0.922 13 G CA 0.015 45.155 45.100 0.067 0.000 1.342 13 G HN 0.322 nan 8.290 nan 0.000 0.430 14 E N 0.793 121.063 120.200 0.116 0.000 2.528 14 E HA 0.254 4.507 4.350 -0.160 0.000 0.277 14 E C -0.104 176.587 176.600 0.152 0.000 0.980 14 E CA -0.454 56.011 56.400 0.108 0.000 0.796 14 E CB 1.201 31.023 29.700 0.204 0.000 1.427 14 E HN 0.349 nan 8.360 nan 0.000 0.394 15 S N 1.900 117.620 115.700 0.033 0.000 2.562 15 S HA 0.336 4.710 4.470 -0.160 0.000 0.281 15 S C -0.270 174.299 174.600 -0.052 0.000 1.333 15 S CA 0.164 58.399 58.200 0.059 0.000 1.052 15 S CB 0.227 63.435 63.200 0.014 0.000 0.884 15 S HN 0.248 nan 8.310 nan 0.000 0.506 16 F N 1.379 121.345 119.950 0.026 0.000 2.499 16 F HA 0.298 4.729 4.527 -0.160 0.000 0.333 16 F C 0.146 175.958 175.800 0.020 0.000 1.138 16 F CA -0.839 57.177 58.000 0.027 0.000 0.945 16 F CB 1.503 40.524 39.000 0.034 0.000 1.181 16 F HN 0.448 nan 8.300 nan 0.000 0.435 17 E N 3.800 124.070 120.200 0.117 0.000 2.129 17 E HA 0.493 4.747 4.350 -0.160 0.000 0.283 17 E C -1.178 175.486 176.600 0.108 0.000 1.080 17 E CA -0.262 56.187 56.400 0.082 0.000 0.867 17 E CB 0.660 30.377 29.700 0.029 0.000 1.056 17 E HN 0.418 nan 8.360 nan 0.000 0.404 18 V N 1.151 121.120 119.914 0.092 0.000 2.925 18 V HA 0.596 4.620 4.120 -0.160 0.000 0.311 18 V C -0.367 175.750 176.094 0.039 0.000 1.104 18 V CA -1.157 61.188 62.300 0.074 0.000 0.954 18 V CB 1.882 33.755 31.823 0.083 0.000 1.022 18 V HN 0.564 nan 8.190 nan 0.000 0.427 19 E N 1.245 121.459 120.200 0.024 0.000 2.409 19 E HA 0.228 4.481 4.350 -0.160 0.000 0.257 19 E C 0.883 177.485 176.600 0.003 0.000 1.150 19 E CA 0.314 56.719 56.400 0.008 0.000 0.942 19 E CB 0.847 30.544 29.700 -0.004 0.000 0.979 19 E HN 0.947 nan 8.360 nan 0.000 0.447 20 E N 1.513 121.711 120.200 -0.003 0.000 2.007 20 E HA -0.267 3.987 4.350 -0.160 0.000 0.203 20 E C 1.655 178.248 176.600 -0.013 0.000 1.020 20 E CA 2.109 58.505 56.400 -0.008 0.000 0.845 20 E CB -0.418 29.275 29.700 -0.011 0.000 0.779 20 E HN 0.547 nan 8.360 nan 0.000 0.466 21 A N -0.095 122.715 122.820 -0.017 0.000 2.172 21 A HA -0.035 4.189 4.320 -0.160 0.000 0.216 21 A C 2.372 179.945 177.584 -0.020 0.000 1.154 21 A CA 1.195 53.219 52.037 -0.021 0.000 0.701 21 A CB -0.357 18.628 19.000 -0.025 0.000 0.789 21 A HN 0.228 nan 8.150 nan 0.000 0.465 22 V N -0.485 119.420 119.914 -0.015 0.000 2.302 22 V HA -0.161 3.863 4.120 -0.160 0.000 0.243 22 V C 2.969 179.061 176.094 -0.003 0.000 1.036 22 V CA 1.798 64.092 62.300 -0.011 0.000 1.020 22 V CB -0.856 30.963 31.823 -0.006 0.000 0.657 22 V HN 0.565 nan 8.190 nan 0.000 0.453 23 A N -0.773 122.046 122.820 -0.003 0.000 2.125 23 A HA -0.070 4.154 4.320 -0.160 0.000 0.219 23 A C 2.047 179.621 177.584 -0.017 0.000 1.156 23 A CA 1.240 53.273 52.037 -0.007 0.000 0.671 23 A CB -0.458 18.541 19.000 -0.002 0.000 0.794 23 A HN 0.535 nan 8.150 nan 0.000 0.459 24 L N -0.733 120.478 121.223 -0.020 0.000 2.558 24 L HA -0.002 4.242 4.340 -0.160 0.000 0.225 24 L C 1.923 178.778 176.870 -0.025 0.000 1.128 24 L CA 0.131 54.952 54.840 -0.031 0.000 0.868 24 L CB -0.249 41.789 42.059 -0.036 0.000 1.006 24 L HN 0.297 nan 8.230 nan 0.000 0.454 25 E N 0.050 120.244 120.200 -0.010 0.000 2.160 25 E HA -0.141 4.113 4.350 -0.160 0.000 0.195 25 E C 1.172 177.775 176.600 0.006 0.000 0.991 25 E CA 0.550 56.952 56.400 0.004 0.000 0.810 25 E CB -0.024 29.690 29.700 0.024 0.000 0.742 25 E HN 0.176 nan 8.360 nan 0.000 0.466 26 S N 1.018 116.714 115.700 -0.006 0.000 2.422 26 S HA 0.057 4.431 4.470 -0.160 0.000 0.283 26 S C 0.911 175.499 174.600 -0.021 0.000 1.163 26 S CA -0.319 57.870 58.200 -0.017 0.000 1.054 26 S CB 0.600 63.774 63.200 -0.042 0.000 0.967 26 S HN 0.056 nan 8.310 nan 0.000 0.499 27 Q N 2.935 122.738 119.800 0.004 0.000 2.437 27 Q HA -0.073 4.170 4.340 -0.160 0.000 0.210 27 Q C 1.453 177.517 176.000 0.107 0.000 0.972 27 Q CA 1.365 57.190 55.803 0.037 0.000 0.903 27 Q CB -0.102 28.702 28.738 0.109 0.000 0.967 27 Q HN 0.739 nan 8.270 nan 0.000 0.486 28 T N 0.707 115.279 114.554 0.030 0.000 2.896 28 T HA 0.019 4.272 4.350 -0.160 0.000 0.263 28 T C 1.759 176.445 174.700 -0.024 0.000 1.050 28 T CA 0.621 62.719 62.100 -0.003 0.000 1.140 28 T CB 0.077 68.872 68.868 -0.121 0.000 0.877 28 T HN 0.250 nan 8.240 nan 0.000 0.457 29 I N 1.083 121.624 120.570 -0.050 0.000 2.876 29 I HA 0.056 4.130 4.170 -0.160 0.000 0.264 29 I C 2.783 178.879 176.117 -0.035 0.000 1.204 29 I CA 0.440 61.713 61.300 -0.045 0.000 1.485 29 I CB -0.427 37.541 38.000 -0.052 0.000 1.103 29 I HN 0.164 nan 8.210 nan 0.000 0.446 30 A N 0.544 123.332 122.820 -0.054 0.000 1.872 30 A HA -0.155 4.069 4.320 -0.160 0.000 0.214 30 A C 2.006 179.513 177.584 -0.127 0.000 1.187 30 A CA 1.090 53.061 52.037 -0.110 0.000 0.614 30 A CB -0.803 18.092 19.000 -0.175 0.000 0.826 30 A HN 0.377 nan 8.150 nan 0.000 0.442 31 H N -1.654 117.402 119.070 -0.022 0.000 2.568 31 H HA 0.095 4.555 4.556 -0.160 0.000 0.275 31 H C 1.023 176.342 175.328 -0.016 0.000 1.028 31 H CA 1.083 57.121 56.048 -0.017 0.000 1.173 31 H CB -0.021 29.731 29.762 -0.017 0.000 1.335 31 H HN 0.494 nan 8.280 nan 0.000 0.614 32 M N 0.450 120.084 119.600 0.056 0.000 2.496 32 M HA 0.038 4.422 4.480 -0.160 0.000 0.330 32 M C 0.784 177.091 176.300 0.012 0.000 1.133 32 M CA 0.006 55.325 55.300 0.032 0.000 0.964 32 M CB 0.568 33.177 32.600 0.016 0.000 1.401 32 M HN 0.043 nan 8.290 nan 0.000 0.520 33 V N -3.552 116.362 119.914 0.001 0.000 3.528 33 V HA 0.298 4.321 4.120 -0.160 0.000 0.294 33 V C 1.342 177.436 176.094 -0.000 0.000 1.404 33 V CA -0.108 62.189 62.300 -0.004 0.000 1.065 33 V CB -0.337 31.475 31.823 -0.018 0.000 0.904 33 V HN 0.161 nan 8.190 nan 0.000 0.435 34 E N 3.187 123.394 120.200 0.011 0.000 2.011 34 E HA -0.104 4.150 4.350 -0.160 0.000 0.191 34 E C 1.305 177.916 176.600 0.019 0.000 0.979 34 E CA 1.898 58.309 56.400 0.019 0.000 0.822 34 E CB -0.674 29.051 29.700 0.041 0.000 0.782 34 E HN 0.923 nan 8.360 nan 0.000 0.459 35 D N 2.588 123.003 120.400 0.025 0.000 2.395 35 D HA -0.049 4.495 4.640 -0.160 0.000 0.250 35 D C -0.550 175.760 176.300 0.017 0.000 1.203 35 D CA 0.126 54.138 54.000 0.020 0.000 0.872 35 D CB -0.830 39.984 40.800 0.022 0.000 0.941 35 D HN 0.014 nan 8.370 nan 0.000 0.504 36 D N -0.232 120.176 120.400 0.014 0.000 8.089 36 D HA -0.255 4.289 4.640 -0.160 0.000 0.148 36 D C 0.346 176.654 176.300 0.013 0.000 1.326 36 D CA -0.003 54.004 54.000 0.011 0.000 0.871 36 D CB -0.663 40.141 40.800 0.007 0.000 1.699 36 D HN 0.307 nan 8.370 nan 0.000 0.977 37 C N 2.216 121.525 119.300 0.015 0.000 2.576 37 C HA -0.024 4.340 4.460 -0.160 0.000 0.267 37 C C 2.553 177.553 174.990 0.017 0.000 1.364 37 C CA -0.116 58.912 59.018 0.017 0.000 1.723 37 C CB -0.992 26.759 27.740 0.020 0.000 1.778 37 C HN 0.702 nan 8.230 nan 0.000 0.572 38 V N 1.564 121.486 119.914 0.014 0.000 2.794 38 V HA -0.235 3.789 4.120 -0.160 0.000 0.260 38 V C 1.805 177.908 176.094 0.016 0.000 1.103 38 V CA 2.037 64.346 62.300 0.015 0.000 1.125 38 V CB -0.809 31.020 31.823 0.010 0.000 0.702 38 V HN 0.498 nan 8.190 nan 0.000 0.494 39 D N 1.077 121.486 120.400 0.014 0.000 2.172 39 D HA -0.147 4.397 4.640 -0.160 0.000 0.196 39 D C 1.494 177.804 176.300 0.016 0.000 0.999 39 D CA 1.516 55.524 54.000 0.014 0.000 0.856 39 D CB -0.269 40.538 40.800 0.013 0.000 0.934 39 D HN 0.482 nan 8.370 nan 0.000 0.453 40 N N -0.475 118.237 118.700 0.019 0.000 2.235 40 N HA 0.331 4.975 4.740 -0.160 0.000 0.231 40 N C 0.180 175.707 175.510 0.029 0.000 1.177 40 N CA 0.544 53.608 53.050 0.023 0.000 0.874 40 N CB 1.114 39.614 38.487 0.023 0.000 1.097 40 N HN 0.148 nan 8.380 nan 0.000 0.518 41 G N 0.569 109.386 108.800 0.029 0.000 2.728 41 G HA2 -0.203 3.661 3.960 -0.160 0.000 0.686 41 G HA3 -0.203 3.661 3.960 -0.160 0.000 0.686 41 G C -0.238 174.683 174.900 0.036 0.000 1.337 41 G CA -0.341 44.781 45.100 0.036 0.000 0.861 41 G HN 0.474 nan 8.290 nan 0.000 0.597 42 V N 1.434 121.368 119.914 0.033 0.000 2.446 42 V HA 0.578 4.601 4.120 -0.160 0.000 0.276 42 V C -1.480 174.637 176.094 0.038 0.000 1.030 42 V CA -0.798 61.517 62.300 0.026 0.000 1.033 42 V CB 1.085 32.912 31.823 0.007 0.000 0.993 42 V HN 0.813 nan 8.190 nan 0.000 0.477 43 P HA 0.337 nan 4.420 nan 0.000 0.280 43 P C -0.934 176.416 177.300 0.082 0.000 1.386 43 P CA -0.335 62.802 63.100 0.062 0.000 0.899 43 P CB 0.710 32.443 31.700 0.056 0.000 1.098 44 L N 3.710 124.993 121.223 0.100 0.000 2.387 44 L HA 0.538 4.782 4.340 -0.160 0.000 0.259 44 L C -2.440 174.564 176.870 0.223 0.000 1.050 44 L CA -2.081 52.871 54.840 0.186 0.000 0.922 44 L CB 1.100 43.215 42.059 0.094 0.000 1.280 44 L HN 0.003 nan 8.230 nan 0.000 0.449 45 P HA 0.214 nan 4.420 nan 0.000 0.249 45 P C 0.008 177.318 177.300 0.016 0.000 1.544 45 P CA 0.238 63.391 63.100 0.089 0.000 0.932 45 P CB 0.302 32.038 31.700 0.060 0.000 1.524 46 N N -0.625 118.065 118.700 -0.018 0.000 2.171 46 N HA 0.103 4.747 4.740 -0.160 0.000 0.212 46 N C -0.473 174.960 175.510 -0.129 0.000 1.184 46 N CA 0.183 53.067 53.050 -0.276 0.000 0.888 46 N CB 1.419 39.331 38.487 -0.958 0.000 1.038 46 N HN -0.026 nan 8.380 nan 0.000 0.517 47 V N 1.317 121.280 119.914 0.082 0.000 2.370 47 V HA 0.235 4.259 4.120 -0.160 0.000 0.283 47 V C 0.865 176.989 176.094 0.050 0.000 1.023 47 V CA -0.686 61.668 62.300 0.090 0.000 0.857 47 V CB 1.316 33.223 31.823 0.140 0.000 0.985 47 V HN -0.066 nan 8.190 nan 0.000 0.443 48 T N 2.894 117.468 114.554 0.033 0.000 2.908 48 T HA -0.022 4.232 4.350 -0.160 0.000 0.325 48 T C 1.459 176.188 174.700 0.047 0.000 1.092 48 T CA 1.023 63.147 62.100 0.040 0.000 1.125 48 T CB 0.961 69.848 68.868 0.032 0.000 1.016 48 T HN 0.956 nan 8.240 nan 0.000 0.550 49 S N 1.909 117.662 115.700 0.088 0.000 2.383 49 S HA -0.069 4.305 4.470 -0.160 0.000 0.227 49 S C 2.008 176.694 174.600 0.143 0.000 1.026 49 S CA 1.386 59.678 58.200 0.153 0.000 0.981 49 S CB -0.239 63.117 63.200 0.260 0.000 0.818 49 S HN 0.718 nan 8.310 nan 0.000 0.472 50 K N 0.383 120.850 120.400 0.111 0.000 2.063 50 K HA -0.084 4.140 4.320 -0.160 0.000 0.208 50 K C 1.845 178.487 176.600 0.069 0.000 1.048 50 K CA 1.402 57.748 56.287 0.098 0.000 0.928 50 K CB -0.170 32.370 32.500 0.066 0.000 0.713 50 K HN 0.327 nan 8.250 nan 0.000 0.442 51 I N 1.378 121.972 120.570 0.040 0.000 2.235 51 I HA -0.212 3.862 4.170 -0.160 0.000 0.241 51 I C 2.410 178.532 176.117 0.007 0.000 1.085 51 I CA 0.624 61.942 61.300 0.029 0.000 1.378 51 I CB -1.119 36.896 38.000 0.025 0.000 1.076 51 I HN 0.247 nan 8.210 nan 0.000 0.415 52 L N 1.780 122.965 121.223 -0.062 0.000 2.051 52 L HA -0.213 4.030 4.340 -0.160 0.000 0.214 52 L C 2.592 179.313 176.870 -0.247 0.000 1.076 52 L CA 2.329 57.052 54.840 -0.196 0.000 0.758 52 L CB -1.012 40.827 42.059 -0.367 0.000 0.890 52 L HN 0.225 nan 8.230 nan 0.000 0.433 53 A N -0.615 122.088 122.820 -0.195 0.000 1.873 53 A HA -0.306 3.918 4.320 -0.160 0.000 0.218 53 A C 2.402 180.058 177.584 0.120 0.000 1.193 53 A CA 2.356 54.408 52.037 0.025 0.000 0.629 53 A CB -0.689 18.442 19.000 0.218 0.000 0.826 53 A HN 0.537 nan 8.150 nan 0.000 0.447 54 K N -0.649 119.844 120.400 0.156 0.000 2.103 54 K HA -0.085 4.138 4.320 -0.160 0.000 0.207 54 K C 1.918 178.724 176.600 0.343 0.000 1.048 54 K CA 1.398 57.861 56.287 0.294 0.000 0.930 54 K CB -0.359 32.293 32.500 0.253 0.000 0.716 54 K HN 0.353 nan 8.250 nan 0.000 0.444 55 V N 1.780 121.812 119.914 0.196 0.000 2.295 55 V HA -0.252 3.772 4.120 -0.160 0.000 0.246 55 V C 2.158 178.351 176.094 0.166 0.000 1.049 55 V CA 1.649 64.057 62.300 0.179 0.000 1.024 55 V CB -0.385 31.482 31.823 0.074 0.000 0.648 55 V HN 0.274 nan 8.190 nan 0.000 0.447 56 I N 0.053 120.673 120.570 0.083 0.000 2.226 56 I HA -0.270 3.804 4.170 -0.160 0.000 0.245 56 I C 2.590 178.766 176.117 0.097 0.000 1.100 56 I CA 1.990 63.331 61.300 0.069 0.000 1.374 56 I CB -0.503 37.520 38.000 0.037 0.000 1.057 56 I HN 0.429 nan 8.210 nan 0.000 0.413 57 E N 0.881 121.165 120.200 0.140 0.000 2.070 57 E HA -0.316 3.938 4.350 -0.160 0.000 0.197 57 E C 2.300 178.951 176.600 0.085 0.000 1.004 57 E CA 1.756 58.241 56.400 0.141 0.000 0.805 57 E CB -0.270 29.578 29.700 0.246 0.000 0.744 57 E HN 0.535 nan 8.360 nan 0.000 0.451 58 Y N 0.658 120.913 120.300 -0.075 0.000 2.145 58 Y HA -0.265 4.189 4.550 -0.160 0.000 0.286 58 Y C 2.372 178.296 175.900 0.040 0.000 1.145 58 Y CA 1.887 59.920 58.100 -0.112 0.000 1.148 58 Y CB -0.576 37.805 38.460 -0.133 0.000 0.981 58 Y HN 0.190 nan 8.280 nan 0.000 0.507 59 C N 0.428 119.766 119.300 0.063 0.000 2.429 59 C HA -0.132 4.232 4.460 -0.160 0.000 0.277 59 C C 2.624 177.561 174.990 -0.090 0.000 1.262 59 C CA 1.355 60.359 59.018 -0.022 0.000 1.733 59 C CB -1.082 26.695 27.740 0.061 0.000 2.010 59 C HN 0.556 nan 8.230 nan 0.000 0.483 60 K N 1.359 121.714 120.400 -0.076 0.000 2.015 60 K HA -0.243 3.980 4.320 -0.160 0.000 0.216 60 K C 2.223 178.696 176.600 -0.212 0.000 1.052 60 K CA 2.013 58.232 56.287 -0.113 0.000 0.937 60 K CB -0.303 32.142 32.500 -0.091 0.000 0.719 60 K HN 0.340 nan 8.250 nan 0.000 0.446 61 R N -0.710 119.588 120.500 -0.337 0.000 2.096 61 R HA -0.106 4.137 4.340 -0.160 0.000 0.235 61 R C 1.969 177.991 176.300 -0.465 0.000 1.127 61 R CA 1.995 57.768 56.100 -0.546 0.000 0.968 61 R CB -0.553 29.129 30.300 -1.031 0.000 0.861 61 R HN 0.455 nan 8.270 nan 0.000 0.440 62 H N -1.181 117.627 119.070 -0.438 0.000 2.428 62 H HA 0.045 4.505 4.556 -0.160 0.000 0.296 62 H C 1.752 176.950 175.328 -0.218 0.000 1.062 62 H CA 1.534 57.374 56.048 -0.347 0.000 1.350 62 H CB 0.225 29.723 29.762 -0.440 0.000 1.403 62 H HN -0.023 nan 8.280 nan 0.000 0.533 63 V N 0.756 120.617 119.914 -0.088 0.000 2.490 63 V HA -0.199 3.825 4.120 -0.160 0.000 0.250 63 V C 1.073 177.106 176.094 -0.102 0.000 1.061 63 V CA 1.644 63.899 62.300 -0.076 0.000 1.064 63 V CB -0.300 31.483 31.823 -0.067 0.000 0.670 63 V HN 0.505 nan 8.190 nan 0.000 0.461 64 E N 0.337 120.445 120.200 -0.153 0.000 2.322 64 E HA 0.180 4.434 4.350 -0.160 0.000 0.195 64 E C 1.229 177.732 176.600 -0.161 0.000 1.198 64 E CA 0.357 56.662 56.400 -0.158 0.000 1.132 64 E CB -0.083 29.498 29.700 -0.197 0.000 1.213 64 E HN 0.554 nan 8.360 nan 0.000 0.450 65 A N 0.512 123.252 122.820 -0.134 0.000 2.462 65 A HA 0.420 4.644 4.320 -0.160 0.000 0.261 65 A C 1.777 179.320 177.584 -0.070 0.000 1.323 65 A CA 0.359 52.332 52.037 -0.106 0.000 0.913 65 A CB 0.023 18.970 19.000 -0.089 0.000 1.028 65 A HN 0.352 nan 8.150 nan 0.000 0.511 66 A N 0.809 123.587 122.820 -0.070 0.000 1.825 66 A HA 0.367 4.590 4.320 -0.160 0.000 0.214 66 A C 1.679 179.233 177.584 -0.050 0.000 1.206 66 A CA 1.011 53.016 52.037 -0.053 0.000 0.609 66 A CB -1.096 17.872 19.000 -0.053 0.000 0.851 66 A HN 1.302 nan 8.150 nan 0.000 0.445 67 A N 1.033 123.818 122.820 -0.059 0.000 2.526 67 A HA 0.456 4.680 4.320 -0.160 0.000 0.267 67 A C 0.721 178.270 177.584 -0.059 0.000 1.095 67 A CA 0.250 52.254 52.037 -0.055 0.000 0.775 67 A CB -0.483 18.480 19.000 -0.061 0.000 1.036 67 A HN 0.462 nan 8.150 nan 0.000 0.510 81 D N 1.233 121.637 120.400 0.007 0.000 2.117 81 D HA -0.115 4.429 4.640 -0.160 0.000 0.197 81 D C 1.192 177.509 176.300 0.027 0.000 0.987 81 D CA 1.201 55.213 54.000 0.019 0.000 0.829 81 D CB 0.106 40.914 40.800 0.014 0.000 0.961 81 D HN 0.138 nan 8.370 nan 0.000 0.460 82 D N -0.470 119.939 120.400 0.014 0.000 2.347 82 D HA -0.026 4.518 4.640 -0.160 0.000 0.215 82 D C 2.098 178.427 176.300 0.049 0.000 0.976 82 D CA -0.004 54.012 54.000 0.027 0.000 0.884 82 D CB 0.312 41.112 40.800 0.000 0.000 0.915 82 D HN 0.315 nan 8.370 nan 0.000 0.526 83 L N 0.586 121.822 121.223 0.022 0.000 2.049 83 L HA -0.096 4.148 4.340 -0.160 0.000 0.203 83 L C 2.248 179.205 176.870 0.145 0.000 1.074 83 L CA 0.984 55.843 54.840 0.031 0.000 0.749 83 L CB -0.048 41.971 42.059 -0.067 0.000 0.907 83 L HN -0.124 nan 8.230 nan 0.000 0.439 84 K N -0.189 120.283 120.400 0.120 0.000 2.281 84 K HA -0.167 4.056 4.320 -0.160 0.000 0.203 84 K C 1.957 178.634 176.600 0.129 0.000 1.046 84 K CA 1.095 57.462 56.287 0.133 0.000 0.938 84 K CB -0.119 32.439 32.500 0.097 0.000 0.737 84 K HN 0.327 nan 8.250 nan 0.000 0.458 85 A N 1.659 124.556 122.820 0.128 0.000 1.843 85 A HA -0.157 4.066 4.320 -0.160 0.000 0.213 85 A C 1.900 179.587 177.584 0.171 0.000 1.202 85 A CA 0.893 53.005 52.037 0.125 0.000 0.607 85 A CB -0.979 18.087 19.000 0.110 0.000 0.847 85 A HN 0.623 nan 8.150 nan 0.000 0.445 86 W N 1.377 122.700 121.300 0.039 0.000 2.338 86 W HA -0.203 4.361 4.660 -0.160 0.000 0.304 86 W C 1.084 177.696 176.519 0.154 0.000 1.212 86 W CA 2.222 59.602 57.345 0.058 0.000 1.264 86 W CB -0.539 28.910 29.460 -0.019 0.000 1.142 86 W HN 0.383 nan 8.180 nan 0.000 0.512 87 D N 0.815 121.354 120.400 0.231 0.000 2.087 87 D HA -0.180 4.364 4.640 -0.160 0.000 0.192 87 D C 2.484 178.853 176.300 0.115 0.000 0.993 87 D CA 2.645 56.793 54.000 0.247 0.000 0.828 87 D CB -0.958 40.067 40.800 0.375 0.000 0.968 87 D HN 0.171 nan 8.370 nan 0.000 0.448 88 A N 0.661 123.534 122.820 0.089 0.000 1.948 88 A HA -0.230 3.994 4.320 -0.160 0.000 0.220 88 A C 1.959 179.529 177.584 -0.022 0.000 1.177 88 A CA 2.096 54.155 52.037 0.036 0.000 0.636 88 A CB -0.532 18.493 19.000 0.042 0.000 0.815 88 A HN 0.109 nan 8.150 nan 0.000 0.449 89 D N -1.899 118.472 120.400 -0.050 0.000 2.234 89 D HA -0.053 4.491 4.640 -0.160 0.000 0.205 89 D C 1.461 177.660 176.300 -0.168 0.000 0.962 89 D CA 0.586 54.528 54.000 -0.098 0.000 0.855 89 D CB -0.228 40.525 40.800 -0.078 0.000 0.951 89 D HN 0.367 nan 8.370 nan 0.000 0.500 90 F N 0.461 120.142 119.950 -0.448 0.000 2.293 90 F HA -0.018 4.413 4.527 -0.160 0.000 0.300 90 F C 1.823 177.480 175.800 -0.238 0.000 1.086 90 F CA 0.937 58.643 58.000 -0.489 0.000 1.375 90 F CB -0.079 38.553 39.000 -0.614 0.000 1.045 90 F HN -0.095 nan 8.300 nan 0.000 0.516 91 M N 0.003 119.452 119.600 -0.252 0.000 2.556 91 M HA 0.022 4.406 4.480 -0.160 0.000 0.245 91 M C 0.728 176.893 176.300 -0.225 0.000 1.128 91 M CA 0.562 55.696 55.300 -0.277 0.000 1.069 91 M CB -0.755 31.769 32.600 -0.128 0.000 1.469 91 M HN -0.051 nan 8.290 nan 0.000 0.494 92 K N 2.535 122.823 120.400 -0.186 0.000 2.972 92 K HA 0.099 4.323 4.320 -0.160 0.000 0.257 92 K C 0.189 176.685 176.600 -0.173 0.000 1.118 92 K CA 0.191 56.389 56.287 -0.149 0.000 1.142 92 K CB -0.918 31.516 32.500 -0.109 0.000 1.252 92 K HN 0.431 nan 8.250 nan 0.000 0.266 93 I N -2.999 117.446 120.570 -0.208 0.000 3.436 93 I HA 0.382 4.455 4.170 -0.160 0.000 0.300 93 I C -0.045 175.956 176.117 -0.195 0.000 1.131 93 I CA -1.370 59.806 61.300 -0.207 0.000 1.001 93 I CB 1.245 39.084 38.000 -0.269 0.000 1.305 93 I HN -0.029 nan 8.210 nan 0.000 0.494 94 D N 0.866 121.151 120.400 -0.192 0.000 2.348 94 D HA 0.141 4.685 4.640 -0.160 0.000 0.249 94 D C 0.334 176.452 176.300 -0.302 0.000 1.110 94 D CA -0.390 53.486 54.000 -0.207 0.000 0.967 94 D CB 1.628 42.330 40.800 -0.164 0.000 1.139 94 D HN 0.739 nan 8.370 nan 0.000 0.466 95 Q N 0.453 120.033 119.800 -0.367 0.000 1.985 95 Q HA -0.216 4.027 4.340 -0.160 0.000 0.207 95 Q C 2.217 177.711 176.000 -0.842 0.000 0.996 95 Q CA 2.412 57.808 55.803 -0.679 0.000 0.851 95 Q CB -0.466 27.933 28.738 -0.565 0.000 0.921 95 Q HN 0.733 nan 8.270 nan 0.000 0.418 96 A N 0.119 122.665 122.820 -0.456 0.000 2.042 96 A HA -0.236 3.988 4.320 -0.160 0.000 0.222 96 A C 2.159 179.629 177.584 -0.191 0.000 1.167 96 A CA 2.122 54.011 52.037 -0.246 0.000 0.649 96 A CB -0.752 18.190 19.000 -0.097 0.000 0.809 96 A HN 0.371 nan 8.150 nan 0.000 0.457 97 T N -0.769 113.649 114.554 -0.226 0.000 2.894 97 T HA 0.011 4.265 4.350 -0.160 0.000 0.258 97 T C 1.780 176.381 174.700 -0.165 0.000 1.043 97 T CA 0.977 62.983 62.100 -0.156 0.000 1.141 97 T CB -0.252 68.525 68.868 -0.153 0.000 0.873 97 T HN 0.302 nan 8.240 nan 0.000 0.449 98 L N 1.256 122.326 121.223 -0.255 0.000 2.013 98 L HA -0.087 4.157 4.340 -0.160 0.000 0.212 98 L C 1.842 178.735 176.870 0.038 0.000 1.073 98 L CA 1.986 56.720 54.840 -0.177 0.000 0.753 98 L CB -1.033 40.884 42.059 -0.237 0.000 0.890 98 L HN 0.185 nan 8.230 nan 0.000 0.432 99 F N 0.054 119.992 119.950 -0.019 0.000 2.171 99 F HA -0.121 4.310 4.527 -0.160 0.000 0.300 99 F C 2.588 178.374 175.800 -0.023 0.000 1.090 99 F CA 0.924 58.916 58.000 -0.013 0.000 1.293 99 F CB -1.265 37.735 39.000 0.001 0.000 1.013 99 F HN 0.188 nan 8.300 nan 0.000 0.486 100 E N 0.317 120.605 120.200 0.147 0.000 2.204 100 E HA -0.138 4.116 4.350 -0.160 0.000 0.195 100 E C 2.527 179.157 176.600 0.049 0.000 0.990 100 E CA 0.569 57.013 56.400 0.073 0.000 0.821 100 E CB -0.473 29.247 29.700 0.033 0.000 0.750 100 E HN 0.403 nan 8.360 nan 0.000 0.477 101 L N 0.394 121.633 121.223 0.028 0.000 2.027 101 L HA -0.134 4.109 4.340 -0.160 0.000 0.206 101 L C 2.504 179.388 176.870 0.024 0.000 1.074 101 L CA 0.762 55.607 54.840 0.008 0.000 0.745 101 L CB -0.331 41.697 42.059 -0.051 0.000 0.898 101 L HN 0.104 nan 8.230 nan 0.000 0.433 102 I N -0.118 120.480 120.570 0.046 0.000 2.127 102 I HA -0.366 3.708 4.170 -0.160 0.000 0.241 102 I C 2.462 178.602 176.117 0.039 0.000 1.075 102 I CA 1.568 62.892 61.300 0.040 0.000 1.334 102 I CB -0.364 37.671 38.000 0.058 0.000 1.040 102 I HN 0.231 nan 8.210 nan 0.000 0.405 103 L N 0.484 121.736 121.223 0.048 0.000 2.127 103 L HA -0.236 4.007 4.340 -0.160 0.000 0.211 103 L C 2.726 179.645 176.870 0.082 0.000 1.089 103 L CA 1.344 56.210 54.840 0.042 0.000 0.757 103 L CB -0.646 41.428 42.059 0.024 0.000 0.899 103 L HN 0.292 nan 8.230 nan 0.000 0.434 104 A N -0.435 122.437 122.820 0.086 0.000 1.898 104 A HA 0.023 4.246 4.320 -0.160 0.000 0.214 104 A C 2.520 180.169 177.584 0.107 0.000 1.183 104 A CA 1.164 53.281 52.037 0.133 0.000 0.622 104 A CB -0.537 18.520 19.000 0.095 0.000 0.824 104 A HN 0.345 nan 8.150 nan 0.000 0.444 105 A N 0.262 123.114 122.820 0.054 0.000 1.933 105 A HA -0.205 4.018 4.320 -0.160 0.000 0.218 105 A C 1.926 179.533 177.584 0.038 0.000 1.175 105 A CA 2.027 54.079 52.037 0.025 0.000 0.628 105 A CB -0.722 18.271 19.000 -0.012 0.000 0.814 105 A HN 0.604 nan 8.150 nan 0.000 0.444 106 N N -1.938 116.797 118.700 0.057 0.000 2.142 106 N HA -0.164 4.479 4.740 -0.160 0.000 0.186 106 N C 1.615 177.193 175.510 0.113 0.000 1.023 106 N CA 1.493 54.581 53.050 0.064 0.000 0.852 106 N CB -0.319 38.199 38.487 0.051 0.000 0.998 106 N HN 0.522 nan 8.380 nan 0.000 0.424 107 Y N 1.258 121.557 120.300 -0.002 0.000 2.145 107 Y HA -0.020 4.433 4.550 -0.161 0.000 0.286 107 Y C 0.905 176.810 175.900 0.007 0.000 1.145 107 Y CA 1.178 59.279 58.100 0.001 0.000 1.148 107 Y CB -0.601 37.859 38.460 -0.001 0.000 0.981 107 Y HN -0.029 nan 8.280 nan 0.000 0.507 108 L N 0.047 121.168 121.223 -0.170 0.000 2.638 108 L HA 0.027 4.270 4.340 -0.160 0.000 0.158 108 L C 0.629 177.458 176.870 -0.068 0.000 1.081 108 L CA 0.275 54.994 54.840 -0.202 0.000 1.434 108 L CB -0.356 41.628 42.059 -0.125 0.000 2.076 108 L HN 0.110 nan 8.230 nan 0.000 0.470 109 N N -0.049 118.633 118.700 -0.031 0.000 2.666 109 N HA 0.264 4.907 4.740 -0.160 0.000 0.253 109 N C -1.276 174.243 175.510 0.015 0.000 1.621 109 N CA -0.084 52.969 53.050 0.004 0.000 0.785 109 N CB 0.488 38.988 38.487 0.021 0.000 1.332 109 N HN 0.365 nan 8.380 nan 0.000 0.514 110 I N 1.569 122.149 120.570 0.016 0.000 2.276 110 I HA 0.141 4.214 4.170 -0.160 0.000 0.290 110 I C 1.666 177.798 176.117 0.025 0.000 1.109 110 I CA -0.308 61.010 61.300 0.030 0.000 1.229 110 I CB 1.160 39.188 38.000 0.047 0.000 1.452 110 I HN 0.034 nan 8.210 nan 0.000 0.497 111 K N 4.629 125.046 120.400 0.028 0.000 2.103 111 K HA -0.192 4.032 4.320 -0.160 0.000 0.207 111 K C 1.670 178.287 176.600 0.028 0.000 1.048 111 K CA 1.695 57.996 56.287 0.025 0.000 0.930 111 K CB 0.176 32.692 32.500 0.027 0.000 0.716 111 K HN 0.632 nan 8.250 nan 0.000 0.444 112 N N 1.227 119.954 118.700 0.045 0.000 2.120 112 N HA -0.212 4.432 4.740 -0.160 0.000 0.188 112 N C 1.790 177.318 175.510 0.031 0.000 1.024 112 N CA 0.969 54.056 53.050 0.061 0.000 0.852 112 N CB -0.513 38.007 38.487 0.055 0.000 1.003 112 N HN 0.164 nan 8.380 nan 0.000 0.424 113 L N 0.106 121.306 121.223 -0.038 0.000 2.465 113 L HA 0.117 4.360 4.340 -0.160 0.000 0.224 113 L C 1.863 178.671 176.870 -0.104 0.000 1.145 113 L CA 0.705 55.399 54.840 -0.242 0.000 0.834 113 L CB -0.274 41.582 42.059 -0.338 0.000 0.944 113 L HN 0.078 nan 8.230 nan 0.000 0.451 114 L N -1.484 119.720 121.223 -0.032 0.000 2.265 114 L HA 0.075 4.319 4.340 -0.160 0.000 0.195 114 L C 1.665 178.537 176.870 0.003 0.000 1.083 114 L CA 1.072 55.906 54.840 -0.009 0.000 0.798 114 L CB -0.360 41.701 42.059 0.002 0.000 0.989 114 L HN 0.071 nan 8.230 nan 0.000 0.472 115 D N -0.598 119.810 120.400 0.014 0.000 2.351 115 D HA -0.132 4.412 4.640 -0.160 0.000 0.216 115 D C 1.796 178.115 176.300 0.030 0.000 0.968 115 D CA 0.911 54.925 54.000 0.023 0.000 0.899 115 D CB 0.253 41.072 40.800 0.030 0.000 0.907 115 D HN 0.259 nan 8.370 nan 0.000 0.514 116 L N -0.551 120.686 121.223 0.024 0.000 2.445 116 L HA 0.065 4.309 4.340 -0.160 0.000 0.207 116 L C 2.123 179.003 176.870 0.018 0.000 1.053 116 L CA 1.083 55.945 54.840 0.036 0.000 0.841 116 L CB -0.616 41.477 42.059 0.056 0.000 1.074 116 L HN -0.006 nan 8.230 nan 0.000 0.479 117 T N -3.018 111.528 114.554 -0.012 0.000 2.732 117 T HA -0.181 4.073 4.350 -0.160 0.000 0.261 117 T C 1.986 176.701 174.700 0.025 0.000 1.040 117 T CA 1.361 63.457 62.100 -0.007 0.000 1.145 117 T CB -1.505 67.347 68.868 -0.026 0.000 0.866 117 T HN 0.400 nan 8.240 nan 0.000 0.427 118 C N 1.580 120.891 119.300 0.018 0.000 2.398 118 C HA -0.094 4.269 4.460 -0.160 0.000 0.276 118 C C 2.980 177.989 174.990 0.032 0.000 1.222 118 C CA 1.285 60.315 59.018 0.020 0.000 1.746 118 C CB -1.362 26.381 27.740 0.006 0.000 2.039 118 C HN 0.593 nan 8.230 nan 0.000 0.470 119 Q N 0.535 120.355 119.800 0.032 0.000 2.170 119 Q HA -0.142 4.102 4.340 -0.160 0.000 0.203 119 Q C 2.071 178.101 176.000 0.050 0.000 0.976 119 Q CA 2.211 58.038 55.803 0.040 0.000 0.858 119 Q CB -0.596 28.167 28.738 0.041 0.000 0.907 119 Q HN 0.646 nan 8.270 nan 0.000 0.433 120 T N -0.755 113.830 114.554 0.051 0.000 2.777 120 T HA -0.060 4.194 4.350 -0.160 0.000 0.266 120 T C 1.667 176.417 174.700 0.084 0.000 1.040 120 T CA 1.280 63.413 62.100 0.054 0.000 1.141 120 T CB -0.151 68.738 68.868 0.035 0.000 0.868 120 T HN 0.108 nan 8.240 nan 0.000 0.444 121 V N 1.687 121.670 119.914 0.115 0.000 2.358 121 V HA -0.087 3.936 4.120 -0.160 0.000 0.246 121 V C 2.863 179.059 176.094 0.170 0.000 1.047 121 V CA 1.524 63.943 62.300 0.199 0.000 1.035 121 V CB -1.139 30.807 31.823 0.205 0.000 0.658 121 V HN 0.490 nan 8.190 nan 0.000 0.452 122 A N -0.247 122.630 122.820 0.096 0.000 1.972 122 A HA -0.242 3.982 4.320 -0.160 0.000 0.219 122 A C 1.944 179.577 177.584 0.081 0.000 1.169 122 A CA 1.884 53.965 52.037 0.074 0.000 0.635 122 A CB -0.544 18.482 19.000 0.042 0.000 0.810 122 A HN 0.513 nan 8.150 nan 0.000 0.446 123 D N -0.676 119.770 120.400 0.076 0.000 2.310 123 D HA -0.058 4.486 4.640 -0.160 0.000 0.212 123 D C 1.830 178.170 176.300 0.067 0.000 0.965 123 D CA 0.960 54.996 54.000 0.061 0.000 0.879 123 D CB -0.189 40.640 40.800 0.048 0.000 0.921 123 D HN 0.525 nan 8.370 nan 0.000 0.510 124 M N -0.344 119.316 119.600 0.100 0.000 2.288 124 M HA -0.014 4.370 4.480 -0.160 0.000 0.266 124 M C 1.925 178.304 176.300 0.131 0.000 1.072 124 M CA 0.699 56.056 55.300 0.094 0.000 1.132 124 M CB 0.299 32.967 32.600 0.114 0.000 1.386 124 M HN -0.018 nan 8.290 nan 0.000 0.432 125 I N -0.113 120.565 120.570 0.179 0.000 2.333 125 I HA -0.105 3.969 4.170 -0.160 0.000 0.246 125 I C 0.754 176.926 176.117 0.092 0.000 1.106 125 I CA 0.721 62.118 61.300 0.162 0.000 1.411 125 I CB -0.870 37.210 38.000 0.133 0.000 1.082 125 I HN 0.187 nan 8.210 nan 0.000 0.420 126 K N 1.620 122.063 120.400 0.071 0.000 2.466 126 K HA 0.088 4.312 4.320 -0.160 0.000 0.278 126 K C 1.114 177.739 176.600 0.042 0.000 1.048 126 K CA 0.875 57.192 56.287 0.050 0.000 1.088 126 K CB 0.142 32.667 32.500 0.042 0.000 0.884 126 K HN 0.519 nan 8.250 nan 0.000 0.478 127 G N 2.839 111.661 108.800 0.037 0.000 2.268 127 G HA2 -0.285 3.578 3.960 -0.160 0.000 0.240 127 G HA3 -0.285 3.578 3.960 -0.160 0.000 0.240 127 G C -0.001 174.917 174.900 0.030 0.000 1.010 127 G CA -0.139 44.979 45.100 0.030 0.000 0.618 127 G HN 0.534 nan 8.290 nan 0.000 0.516 128 K N 1.511 121.935 120.400 0.039 0.000 2.219 128 K HA 0.482 4.706 4.320 -0.160 0.000 0.258 128 K C 1.047 177.671 176.600 0.040 0.000 1.008 128 K CA 0.439 56.750 56.287 0.039 0.000 0.928 128 K CB 0.645 33.176 32.500 0.052 0.000 0.983 128 K HN 0.443 nan 8.250 nan 0.000 0.484 129 T N -1.902 112.673 114.554 0.035 0.000 2.881 129 T HA 0.195 4.449 4.350 -0.160 0.000 0.278 129 T C -1.947 172.780 174.700 0.046 0.000 0.982 129 T CA -1.874 60.245 62.100 0.033 0.000 0.989 129 T CB 1.136 70.018 68.868 0.024 0.000 1.058 129 T HN 0.179 nan 8.240 nan 0.000 0.529 130 P HA -0.053 nan 4.420 nan 0.000 0.218 130 P C 1.389 178.730 177.300 0.068 0.000 1.148 130 P CA 0.902 64.039 63.100 0.062 0.000 0.822 130 P CB 0.121 31.856 31.700 0.058 0.000 0.784 131 E N 0.390 120.621 120.200 0.052 0.000 2.015 131 E HA -0.182 4.072 4.350 -0.160 0.000 0.191 131 E C 1.896 178.526 176.600 0.050 0.000 0.991 131 E CA 1.441 57.870 56.400 0.048 0.000 0.802 131 E CB -0.796 28.924 29.700 0.033 0.000 0.759 131 E HN 0.235 nan 8.360 nan 0.000 0.447 132 E N 0.283 120.507 120.200 0.041 0.000 2.147 132 E HA -0.226 4.027 4.350 -0.160 0.000 0.199 132 E C 2.091 178.727 176.600 0.060 0.000 1.005 132 E CA 1.295 57.716 56.400 0.036 0.000 0.810 132 E CB -0.255 29.460 29.700 0.026 0.000 0.736 132 E HN 0.328 nan 8.360 nan 0.000 0.460 133 I N 1.440 122.069 120.570 0.098 0.000 2.142 133 I HA -0.271 3.803 4.170 -0.160 0.000 0.240 133 I C 2.563 178.818 176.117 0.230 0.000 1.078 133 I CA 1.688 63.098 61.300 0.184 0.000 1.343 133 I CB -1.039 37.062 38.000 0.168 0.000 1.046 133 I HN 0.219 nan 8.210 nan 0.000 0.405 134 R N -0.057 120.534 120.500 0.151 0.000 2.236 134 R HA 0.016 4.259 4.340 -0.160 0.000 0.208 134 R C 2.038 178.407 176.300 0.115 0.000 1.036 134 R CA 0.916 57.104 56.100 0.146 0.000 1.001 134 R CB -0.924 29.429 30.300 0.089 0.000 0.896 134 R HN 0.153 nan 8.270 nan 0.000 0.464 135 T N 1.808 116.408 114.554 0.076 0.000 2.569 135 T HA -0.160 4.094 4.350 -0.160 0.000 0.263 135 T C 1.673 176.381 174.700 0.013 0.000 1.074 135 T CA 2.425 64.547 62.100 0.036 0.000 1.176 135 T CB -0.385 68.493 68.868 0.015 0.000 0.863 135 T HN 0.603 nan 8.240 nan 0.000 0.410 136 T N -1.214 113.320 114.554 -0.033 0.000 3.509 136 T HA 0.153 4.407 4.350 -0.160 0.000 0.250 136 T C 0.457 174.936 174.700 -0.369 0.000 1.076 136 T CA 0.288 62.277 62.100 -0.186 0.000 0.966 136 T CB -0.667 68.056 68.868 -0.241 0.000 1.046 136 T HN 0.274 nan 8.240 nan 0.000 0.591 137 F N -0.040 119.938 119.950 0.046 0.000 3.087 137 F HA 0.367 4.797 4.527 -0.161 0.000 0.371 137 F C 0.529 176.367 175.800 0.063 0.000 1.144 137 F CA -1.199 56.851 58.000 0.084 0.000 1.030 137 F CB -0.232 38.819 39.000 0.086 0.000 1.366 137 F HN 0.210 nan 8.300 nan 0.000 0.522 138 N N 2.212 121.017 118.700 0.176 0.000 2.641 138 N HA -0.204 4.440 4.740 -0.160 0.000 0.267 138 N C -1.180 174.391 175.510 0.102 0.000 1.087 138 N CA 0.492 53.608 53.050 0.109 0.000 0.731 138 N CB -0.913 37.623 38.487 0.082 0.000 0.886 138 N HN 0.314 nan 8.380 nan 0.000 0.547 139 I N 1.145 121.769 120.570 0.090 0.000 2.436 139 I HA 0.224 4.298 4.170 -0.160 0.000 0.289 139 I C 0.362 176.490 176.117 0.019 0.000 1.010 139 I CA -1.084 60.243 61.300 0.045 0.000 1.098 139 I CB 1.809 39.828 38.000 0.032 0.000 1.266 139 I HN 0.205 nan 8.210 nan 0.000 0.434 140 K N 3.674 124.071 120.400 -0.007 0.000 2.312 140 K HA 0.189 4.413 4.320 -0.160 0.000 0.287 140 K C 0.062 176.637 176.600 -0.042 0.000 1.062 140 K CA -0.550 55.728 56.287 -0.015 0.000 0.934 140 K CB 0.651 33.139 32.500 -0.020 0.000 1.027 140 K HN 0.423 nan 8.250 nan 0.000 0.478 141 N N 4.106 122.796 118.700 -0.017 0.000 2.399 141 N HA -0.106 4.538 4.740 -0.160 0.000 0.284 141 N C -0.438 175.041 175.510 -0.052 0.000 1.283 141 N CA -0.047 52.992 53.050 -0.019 0.000 0.972 141 N CB 0.272 38.796 38.487 0.063 0.000 1.328 141 N HN 0.738 nan 8.380 nan 0.000 0.486 142 D N 2.793 123.088 120.400 -0.175 0.000 2.395 142 D HA -0.012 4.532 4.640 -0.160 0.000 0.226 142 D C -0.134 176.079 176.300 -0.145 0.000 1.146 142 D CA -0.348 53.560 54.000 -0.153 0.000 0.830 142 D CB -0.847 39.852 40.800 -0.169 0.000 0.958 142 D HN 0.288 nan 8.370 nan 0.000 0.501 143 F N 1.992 121.935 119.950 -0.013 0.000 2.443 143 F HA 0.150 4.584 4.527 -0.155 0.000 0.353 143 F C 1.776 177.568 175.800 -0.013 0.000 1.101 143 F CA -0.720 57.271 58.000 -0.015 0.000 1.226 143 F CB 1.034 40.023 39.000 -0.018 0.000 1.140 143 F HN -0.183 nan 8.300 nan 0.000 0.557 144 T N 1.240 115.909 114.554 0.193 0.000 2.900 144 T HA 0.106 4.359 4.350 -0.160 0.000 0.307 144 T C -1.910 172.842 174.700 0.087 0.000 1.065 144 T CA -1.458 60.705 62.100 0.105 0.000 1.105 144 T CB 1.213 70.122 68.868 0.067 0.000 0.979 144 T HN 0.315 nan 8.240 nan 0.000 0.544 145 P HA -0.001 nan 4.420 nan 0.000 0.220 145 P C 1.134 178.419 177.300 -0.025 0.000 1.148 145 P CA 0.780 63.885 63.100 0.009 0.000 0.803 145 P CB 0.098 31.801 31.700 0.005 0.000 0.782 146 E N 0.005 120.198 120.200 -0.011 0.000 2.047 146 E HA -0.163 4.091 4.350 -0.160 0.000 0.191 146 E C 1.935 178.502 176.600 -0.054 0.000 0.987 146 E CA 1.154 57.537 56.400 -0.028 0.000 0.799 146 E CB -0.738 28.958 29.700 -0.007 0.000 0.752 146 E HN 0.382 nan 8.360 nan 0.000 0.449 147 E N 0.591 120.776 120.200 -0.026 0.000 2.038 147 E HA -0.266 3.987 4.350 -0.160 0.000 0.195 147 E C 2.143 178.583 176.600 -0.267 0.000 1.000 147 E CA 1.332 57.697 56.400 -0.058 0.000 0.803 147 E CB -0.121 29.648 29.700 0.115 0.000 0.750 147 E HN 0.289 nan 8.360 nan 0.000 0.448 148 E N 0.862 120.862 120.200 -0.333 0.000 2.085 148 E HA -0.271 3.983 4.350 -0.160 0.000 0.194 148 E C 2.104 178.501 176.600 -0.339 0.000 0.994 148 E CA 1.363 57.457 56.400 -0.509 0.000 0.801 148 E CB 0.061 29.593 29.700 -0.281 0.000 0.743 148 E HN 0.235 nan 8.360 nan 0.000 0.453 149 E N 0.269 120.334 120.200 -0.224 0.000 2.047 149 E HA -0.235 4.018 4.350 -0.160 0.000 0.191 149 E C 2.078 178.532 176.600 -0.243 0.000 0.987 149 E CA 0.990 57.265 56.400 -0.209 0.000 0.799 149 E CB -0.039 29.574 29.700 -0.144 0.000 0.752 149 E HN 0.281 nan 8.360 nan 0.000 0.449 150 E N -0.011 120.073 120.200 -0.194 0.000 2.058 150 E HA -0.186 4.067 4.350 -0.160 0.000 0.194 150 E C 2.168 178.651 176.600 -0.194 0.000 0.997 150 E CA 1.500 57.798 56.400 -0.169 0.000 0.801 150 E CB 0.129 29.771 29.700 -0.097 0.000 0.746 150 E HN 0.161 nan 8.360 nan 0.000 0.450 151 V N 0.915 120.697 119.914 -0.219 0.000 2.343 151 V HA -0.270 3.754 4.120 -0.160 0.000 0.247 151 V C 2.564 178.526 176.094 -0.220 0.000 1.051 151 V CA 2.174 64.352 62.300 -0.203 0.000 1.036 151 V CB -0.581 31.064 31.823 -0.296 0.000 0.654 151 V HN 0.252 nan 8.190 nan 0.000 0.451 152 R N -0.170 120.163 120.500 -0.278 0.000 2.073 152 R HA -0.168 4.076 4.340 -0.160 0.000 0.234 152 R C 2.563 178.623 176.300 -0.399 0.000 1.134 152 R CA 1.679 57.608 56.100 -0.284 0.000 0.952 152 R CB -0.194 29.944 30.300 -0.271 0.000 0.850 152 R HN 0.390 nan 8.270 nan 0.000 0.433 153 R N 0.290 120.469 120.500 -0.536 0.000 2.083 153 R HA -0.152 4.092 4.340 -0.160 0.000 0.237 153 R C 2.285 178.277 176.300 -0.513 0.000 1.137 153 R CA 2.133 57.718 56.100 -0.858 0.000 0.951 153 R CB -0.208 29.567 30.300 -0.876 0.000 0.851 153 R HN 0.382 nan 8.270 nan 0.000 0.434 154 E N 0.114 120.131 120.200 -0.305 0.000 2.049 154 E HA -0.210 4.044 4.350 -0.160 0.000 0.198 154 E C 1.764 178.247 176.600 -0.196 0.000 1.007 154 E CA 1.403 57.655 56.400 -0.247 0.000 0.809 154 E CB -0.126 29.562 29.700 -0.021 0.000 0.749 154 E HN 0.294 nan 8.360 nan 0.000 0.450 155 N N 0.400 119.034 118.700 -0.109 0.000 2.192 155 N HA -0.179 4.465 4.740 -0.160 0.000 0.188 155 N C 1.503 176.976 175.510 -0.062 0.000 1.013 155 N CA 1.245 54.268 53.050 -0.045 0.000 0.863 155 N CB -0.057 38.396 38.487 -0.057 0.000 0.990 155 N HN 0.223 nan 8.380 nan 0.000 0.430 156 Q N -2.344 117.370 119.800 -0.143 0.000 2.378 156 Q HA 0.128 4.371 4.340 -0.160 0.000 0.229 156 Q C 0.972 177.051 176.000 0.132 0.000 0.882 156 Q CA 0.041 55.811 55.803 -0.056 0.000 0.936 156 Q CB 0.384 29.047 28.738 -0.126 0.000 1.092 156 Q HN 0.342 nan 8.270 nan 0.000 0.535 157 W N -1.186 120.041 121.300 -0.122 0.000 2.808 157 W HA 0.432 5.070 4.660 -0.037 0.000 0.266 157 W C 1.508 177.914 176.519 -0.187 0.000 1.247 157 W CA 0.584 57.849 57.345 -0.134 0.000 1.440 157 W CB -0.051 29.327 29.460 -0.138 0.000 1.040 157 W HN 0.134 nan 8.180 nan 0.000 0.606 158 A N -1.136 121.625 122.820 -0.098 0.000 2.016 158 A HA 0.334 4.558 4.320 -0.160 0.000 0.202 158 A C 0.042 177.467 177.584 -0.266 0.000 1.632 158 A CA 0.227 52.034 52.037 -0.384 0.000 0.891 158 A CB -0.487 17.930 19.000 -0.972 0.000 1.103 158 A HN -0.059 nan 8.150 nan 0.000 0.547 159 F N 0.776 120.753 119.950 0.046 0.000 2.388 159 F HA 0.616 5.065 4.527 -0.129 0.000 0.358 159 F C 0.378 176.190 175.800 0.020 0.000 1.122 159 F CA -0.460 57.556 58.000 0.026 0.000 1.056 159 F CB 1.370 40.378 39.000 0.013 0.000 1.155 159 F HN 0.400 nan 8.300 nan 0.000 0.461 160 E N 0.000 120.323 120.200 0.205 0.000 2.725 160 E HA 0.000 4.254 4.350 -0.160 0.000 0.291 160 E CA 0.000 56.472 56.400 0.120 0.000 0.976 160 E CB 0.000 29.763 29.700 0.105 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440