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 1ijx_1_D DATA FIRST_RESID 2 DATA SEQUENCE AcEPVRIPLc KSLPWEMTKM PNHLHHSTQA NAILAMEQFE GLLGTHcSPD DATA SEQUENCE LLFFLcAMYA PIcTIDFQHE PIKPcKSVcE RARQGcEPIL IKYRHSWPES DATA SEQUENCE LAcDELPVYD RGVcISPEAI VT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 c N 2.023 120.632 118.600 0.015 0.000 2.580 3 c HA 0.620 5.191 4.570 0.002 0.000 0.371 3 c C 0.119 174.222 174.090 0.022 0.000 1.308 3 c CA 0.327 56.669 56.329 0.021 0.000 2.428 3 c CB 0.155 42.681 42.510 0.027 0.000 2.529 3 c HN 0.704 nan 8.230 nan 0.000 0.657 4 E N 1.229 121.445 120.200 0.028 0.000 2.308 4 E HA 0.456 4.807 4.350 0.002 0.000 0.275 4 E C -3.057 173.562 176.600 0.033 0.000 0.890 4 E CA -1.700 54.714 56.400 0.024 0.000 0.754 4 E CB 1.620 31.331 29.700 0.018 0.000 1.207 4 E HN 0.355 nan 8.360 nan 0.000 0.426 5 P HA -0.063 nan 4.420 nan 0.000 0.268 5 P C 0.157 177.468 177.300 0.018 0.000 1.208 5 P CA -0.315 62.799 63.100 0.024 0.000 0.777 5 P CB 0.657 32.363 31.700 0.010 0.000 0.875 6 V N 4.242 124.162 119.914 0.011 0.000 2.637 6 V HA 0.048 4.169 4.120 0.002 0.000 0.296 6 V C 1.917 177.994 176.094 -0.029 0.000 1.046 6 V CA 0.583 62.877 62.300 -0.010 0.000 1.066 6 V CB 0.154 31.938 31.823 -0.065 0.000 0.968 6 V HN 0.596 nan 8.190 nan 0.000 0.483 7 R N 2.629 123.114 120.500 -0.025 0.000 2.342 7 R HA 0.351 4.693 4.340 0.002 0.000 0.204 7 R C 0.325 176.599 176.300 -0.042 0.000 0.882 7 R CA -0.171 55.911 56.100 -0.031 0.000 1.041 7 R CB 0.386 30.674 30.300 -0.020 0.000 1.188 7 R HN 0.562 nan 8.270 nan 0.000 0.598 8 I N 4.092 124.636 120.570 -0.044 0.000 2.769 8 I HA -0.058 4.113 4.170 0.002 0.000 0.285 8 I C -1.584 174.489 176.117 -0.073 0.000 1.173 8 I CA -1.017 60.250 61.300 -0.056 0.000 1.389 8 I CB 0.360 38.328 38.000 -0.054 0.000 1.404 8 I HN -0.157 nan 8.210 nan 0.000 0.544 9 P HA -0.235 nan 4.420 nan 0.000 0.217 9 P C 1.689 178.945 177.300 -0.073 0.000 1.162 9 P CA 1.551 64.613 63.100 -0.063 0.000 0.901 9 P CB 0.146 31.815 31.700 -0.053 0.000 0.793 10 L N -1.919 119.259 121.223 -0.076 0.000 2.353 10 L HA -0.153 4.188 4.340 0.002 0.000 0.220 10 L C 1.844 178.652 176.870 -0.104 0.000 1.133 10 L CA 0.973 55.768 54.840 -0.076 0.000 0.798 10 L CB -0.614 41.403 42.059 -0.071 0.000 0.922 10 L HN 0.116 nan 8.230 nan 0.000 0.445 11 c N -1.072 117.448 118.600 -0.133 0.000 2.780 11 c HA 0.021 4.592 4.570 0.002 0.000 0.267 11 c C 2.382 176.318 174.090 -0.258 0.000 1.266 11 c CA -0.419 55.785 56.329 -0.209 0.000 1.709 11 c CB -0.403 41.980 42.510 -0.211 0.000 1.975 11 c HN 0.411 nan 8.230 nan 0.000 0.582 12 K N 2.126 122.419 120.400 -0.178 0.000 2.281 12 K HA -0.132 4.189 4.320 0.002 0.000 0.203 12 K C 1.979 178.481 176.600 -0.164 0.000 1.046 12 K CA 1.739 57.926 56.287 -0.166 0.000 0.938 12 K CB -0.243 32.194 32.500 -0.105 0.000 0.737 12 K HN 0.646 nan 8.250 nan 0.000 0.458 13 S N 0.463 116.074 115.700 -0.148 0.000 2.561 13 S HA 0.030 4.501 4.470 0.002 0.000 0.225 13 S C 0.890 175.405 174.600 -0.141 0.000 0.977 13 S CA -0.092 58.041 58.200 -0.112 0.000 0.926 13 S CB -0.229 62.930 63.200 -0.069 0.000 0.769 13 S HN 0.092 nan 8.310 nan 0.000 0.533 14 L N 1.364 122.426 121.223 -0.269 0.000 2.439 14 L HA 0.301 4.643 4.340 0.002 0.000 0.261 14 L C -1.118 175.567 176.870 -0.308 0.000 1.153 14 L CA -2.082 52.542 54.840 -0.359 0.000 0.808 14 L CB 0.370 41.947 42.059 -0.804 0.000 1.126 14 L HN 0.005 nan 8.230 nan 0.000 0.460 15 P HA -0.174 nan 4.420 nan 0.000 0.216 15 P C -0.654 176.731 177.300 0.142 0.000 1.157 15 P CA 1.132 64.291 63.100 0.099 0.000 0.880 15 P CB -0.048 31.837 31.700 0.309 0.000 0.791 16 W N -0.279 121.030 121.300 0.016 0.000 2.313 16 W HA 0.422 5.083 4.660 0.002 0.000 0.328 16 W C 0.700 177.216 176.519 -0.006 0.000 1.197 16 W CA -0.667 56.681 57.345 0.004 0.000 1.235 16 W CB 0.585 30.043 29.460 -0.004 0.000 1.158 16 W HN -0.125 nan 8.180 nan 0.000 0.578 17 E N 1.926 122.213 120.200 0.146 0.000 2.413 17 E HA 0.074 4.425 4.350 0.002 0.000 0.203 17 E C 0.314 176.973 176.600 0.098 0.000 0.957 17 E CA 0.042 56.466 56.400 0.040 0.000 0.950 17 E CB 0.263 29.981 29.700 0.030 0.000 0.957 17 E HN 0.334 nan 8.360 nan 0.000 0.497 18 M N 0.940 120.654 119.600 0.190 0.000 2.336 18 M HA 0.344 4.825 4.480 0.002 0.000 0.342 18 M C 0.082 176.508 176.300 0.210 0.000 1.128 18 M CA -0.073 55.319 55.300 0.153 0.000 1.016 18 M CB 1.469 34.130 32.600 0.102 0.000 1.665 18 M HN -0.155 nan 8.290 nan 0.000 0.445 19 T N 1.543 116.180 114.554 0.140 0.000 2.773 19 T HA 0.755 5.106 4.350 0.002 0.000 0.278 19 T C -1.522 173.205 174.700 0.046 0.000 1.011 19 T CA -0.555 61.615 62.100 0.117 0.000 1.014 19 T CB 2.024 70.975 68.868 0.139 0.000 1.293 19 T HN 0.671 nan 8.240 nan 0.000 0.554 20 K N 1.503 121.909 120.400 0.010 0.000 2.535 20 K HA 0.576 4.897 4.320 0.002 0.000 0.251 20 K C -1.318 175.259 176.600 -0.039 0.000 0.942 20 K CA -0.626 55.654 56.287 -0.012 0.000 0.798 20 K CB 1.311 33.799 32.500 -0.020 0.000 1.267 20 K HN 0.422 nan 8.250 nan 0.000 0.434 21 M N 4.641 124.228 119.600 -0.022 0.000 2.423 21 M HA 0.459 4.941 4.480 0.002 0.000 0.335 21 M C -2.198 174.089 176.300 -0.022 0.000 1.177 21 M CA -2.496 52.788 55.300 -0.026 0.000 1.038 21 M CB 0.971 33.573 32.600 0.003 0.000 1.641 21 M HN 0.587 nan 8.290 nan 0.000 0.455 22 P HA 0.149 nan 4.420 nan 0.000 0.275 22 P C -0.917 176.295 177.300 -0.147 0.000 1.228 22 P CA -0.329 62.746 63.100 -0.040 0.000 0.786 22 P CB 0.396 32.100 31.700 0.007 0.000 0.927 23 N N 1.126 119.714 118.700 -0.187 0.000 2.431 23 N HA 0.013 4.754 4.740 0.002 0.000 0.289 23 N C 0.958 176.151 175.510 -0.529 0.000 1.277 23 N CA -0.142 52.685 53.050 -0.371 0.000 0.972 23 N CB -0.665 37.678 38.487 -0.241 0.000 1.143 23 N HN 0.347 nan 8.380 nan 0.000 0.578 24 H N -0.940 117.908 119.070 -0.370 0.000 2.556 24 H HA 0.177 4.734 4.556 0.002 0.000 0.268 24 H C 0.347 175.226 175.328 -0.748 0.000 0.996 24 H CA 0.246 56.000 56.048 -0.490 0.000 1.157 24 H CB 0.147 29.691 29.762 -0.363 0.000 1.355 24 H HN 0.261 nan 8.280 nan 0.000 0.597 25 L N -0.040 120.742 121.223 -0.735 0.000 2.693 25 L HA 0.075 4.417 4.340 0.002 0.000 0.235 25 L C 0.297 176.691 176.870 -0.794 0.000 1.127 25 L CA 0.309 54.641 54.840 -0.847 0.000 0.914 25 L CB -0.377 41.039 42.059 -1.071 0.000 1.193 25 L HN 0.343 nan 8.230 nan 0.000 0.502 26 H N -1.009 117.838 119.070 -0.371 0.000 2.899 26 H HA -0.163 4.394 4.556 0.001 0.000 0.282 26 H C 0.328 175.557 175.328 -0.164 0.000 1.198 26 H CA 0.373 56.287 56.048 -0.222 0.000 1.140 26 H CB -1.895 27.777 29.762 -0.150 0.000 1.317 26 H HN 0.367 nan 8.280 nan 0.000 0.375 27 H N 0.252 119.304 119.070 -0.030 0.000 2.803 27 H HA 0.175 4.732 4.556 0.002 0.000 0.330 27 H C 1.249 176.573 175.328 -0.006 0.000 1.057 27 H CA 0.552 56.592 56.048 -0.013 0.000 1.458 27 H CB 1.101 30.847 29.762 -0.027 0.000 1.470 27 H HN 0.170 nan 8.280 nan 0.000 0.560 28 S N 1.891 117.672 115.700 0.135 0.000 2.406 28 S HA -0.041 4.430 4.470 0.002 0.000 0.228 28 S C 1.002 175.633 174.600 0.051 0.000 1.020 28 S CA 1.164 59.406 58.200 0.070 0.000 0.965 28 S CB 0.161 63.393 63.200 0.053 0.000 0.798 28 S HN 0.833 nan 8.310 nan 0.000 0.488 29 T N -1.614 112.971 114.554 0.050 0.000 2.906 29 T HA 0.449 4.800 4.350 0.002 0.000 0.295 29 T C 0.218 174.927 174.700 0.016 0.000 1.061 29 T CA -0.834 61.280 62.100 0.023 0.000 1.000 29 T CB 2.051 70.922 68.868 0.006 0.000 1.103 29 T HN 0.003 nan 8.240 nan 0.000 0.486 30 Q N 0.939 120.746 119.800 0.012 0.000 2.291 30 Q HA 0.019 4.360 4.340 0.002 0.000 0.205 30 Q C 2.214 178.203 176.000 -0.019 0.000 0.970 30 Q CA 1.441 57.250 55.803 0.010 0.000 0.876 30 Q CB -0.574 28.172 28.738 0.013 0.000 0.935 30 Q HN 0.902 nan 8.270 nan 0.000 0.455 31 A N 1.123 123.927 122.820 -0.026 0.000 1.883 31 A HA -0.251 4.070 4.320 0.002 0.000 0.217 31 A C 1.979 179.518 177.584 -0.074 0.000 1.186 31 A CA 1.739 53.751 52.037 -0.040 0.000 0.624 31 A CB -0.828 18.153 19.000 -0.031 0.000 0.822 31 A HN 0.450 nan 8.150 nan 0.000 0.444 32 N N 0.246 118.887 118.700 -0.099 0.000 2.084 32 N HA -0.097 4.644 4.740 0.002 0.000 0.190 32 N C 1.890 177.193 175.510 -0.344 0.000 1.030 32 N CA 1.660 54.590 53.050 -0.200 0.000 0.849 32 N CB -0.487 37.884 38.487 -0.194 0.000 1.012 32 N HN 0.381 nan 8.380 nan 0.000 0.423 33 A N 1.162 123.820 122.820 -0.270 0.000 1.917 33 A HA -0.132 4.190 4.320 0.002 0.000 0.219 33 A C 2.421 180.000 177.584 -0.008 0.000 1.182 33 A CA 1.163 53.149 52.037 -0.083 0.000 0.633 33 A CB -0.764 18.326 19.000 0.150 0.000 0.819 33 A HN 0.360 nan 8.150 nan 0.000 0.448 34 I N -1.198 119.343 120.570 -0.048 0.000 2.127 34 I HA -0.266 3.905 4.170 0.002 0.000 0.241 34 I C 2.454 178.521 176.117 -0.084 0.000 1.075 34 I CA 1.389 62.653 61.300 -0.060 0.000 1.334 34 I CB -0.371 37.596 38.000 -0.054 0.000 1.040 34 I HN 0.349 nan 8.210 nan 0.000 0.405 35 L N 1.040 122.208 121.223 -0.093 0.000 1.989 35 L HA -0.209 4.132 4.340 0.002 0.000 0.211 35 L C 2.621 179.433 176.870 -0.095 0.000 1.071 35 L CA 2.272 57.056 54.840 -0.092 0.000 0.749 35 L CB -0.821 41.182 42.059 -0.092 0.000 0.890 35 L HN 0.227 nan 8.230 nan 0.000 0.431 36 A N -1.210 121.557 122.820 -0.088 0.000 1.908 36 A HA -0.252 4.069 4.320 0.002 0.000 0.218 36 A C 2.295 179.858 177.584 -0.035 0.000 1.181 36 A CA 2.110 54.157 52.037 0.017 0.000 0.627 36 A CB -0.564 18.553 19.000 0.194 0.000 0.818 36 A HN 0.478 nan 8.150 nan 0.000 0.445 37 M N -1.209 118.290 119.600 -0.169 0.000 2.159 37 M HA -0.165 4.316 4.480 0.002 0.000 0.263 37 M C 2.040 178.238 176.300 -0.169 0.000 1.063 37 M CA 1.859 56.938 55.300 -0.369 0.000 1.110 37 M CB -0.721 31.634 32.600 -0.409 0.000 1.374 37 M HN 0.592 nan 8.290 nan 0.000 0.411 38 E N 0.740 120.849 120.200 -0.152 0.000 2.233 38 E HA -0.281 4.071 4.350 0.002 0.000 0.199 38 E C 1.829 178.322 176.600 -0.179 0.000 1.004 38 E CA 1.639 57.959 56.400 -0.133 0.000 0.819 38 E CB -0.278 29.354 29.700 -0.113 0.000 0.738 38 E HN 0.521 nan 8.360 nan 0.000 0.478 39 Q N -1.186 118.445 119.800 -0.283 0.000 2.234 39 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 39 Q C 1.052 176.728 176.000 -0.540 0.000 0.980 39 Q CA 1.402 56.935 55.803 -0.451 0.000 0.869 39 Q CB -0.123 28.238 28.738 -0.629 0.000 0.912 39 Q HN 0.442 nan 8.270 nan 0.000 0.436 40 F N 0.112 119.951 119.950 -0.184 0.000 2.765 40 F HA 0.136 4.664 4.527 0.001 0.000 0.302 40 F C 1.780 177.492 175.800 -0.146 0.000 1.111 40 F CA -0.028 57.870 58.000 -0.169 0.000 1.359 40 F CB 0.298 39.186 39.000 -0.187 0.000 1.097 40 F HN 0.066 nan 8.300 nan 0.000 0.577 41 E N 0.606 120.797 120.200 -0.015 0.000 2.171 41 E HA -0.188 4.164 4.350 0.002 0.000 0.197 41 E C 2.507 179.069 176.600 -0.064 0.000 0.997 41 E CA 1.121 57.496 56.400 -0.041 0.000 0.810 41 E CB -0.368 29.294 29.700 -0.063 0.000 0.738 41 E HN 0.539 nan 8.360 nan 0.000 0.467 42 G N 1.324 110.071 108.800 -0.089 0.000 2.404 42 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 42 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 42 G C 1.543 176.371 174.900 -0.120 0.000 1.174 42 G CA 0.309 45.335 45.100 -0.123 0.000 0.780 42 G HN 0.130 nan 8.290 nan 0.000 0.537 43 L N 0.476 121.665 121.223 -0.057 0.000 2.046 43 L HA 0.129 4.470 4.340 0.002 0.000 0.208 43 L C 2.780 179.632 176.870 -0.029 0.000 1.077 43 L CA 1.248 56.083 54.840 -0.008 0.000 0.747 43 L CB -0.508 41.634 42.059 0.138 0.000 0.896 43 L HN 0.193 nan 8.230 nan 0.000 0.432 44 L N -0.853 120.359 121.223 -0.019 0.000 2.042 44 L HA -0.175 4.166 4.340 0.002 0.000 0.210 44 L C 2.369 179.096 176.870 -0.238 0.000 1.076 44 L CA 1.362 56.167 54.840 -0.058 0.000 0.749 44 L CB -1.210 40.835 42.059 -0.023 0.000 0.893 44 L HN 0.462 nan 8.230 nan 0.000 0.432 45 G N -1.208 107.447 108.800 -0.242 0.000 2.535 45 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 45 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 45 G C 1.565 176.157 174.900 -0.513 0.000 1.122 45 G CA 1.141 46.018 45.100 -0.372 0.000 0.769 45 G HN 0.482 nan 8.290 nan 0.000 0.549 46 T N -3.287 111.059 114.554 -0.346 0.000 3.065 46 T HA 0.047 4.398 4.350 0.002 0.000 0.252 46 T C 1.103 175.743 174.700 -0.100 0.000 1.099 46 T CA 0.494 62.488 62.100 -0.175 0.000 1.063 46 T CB -0.287 68.552 68.868 -0.049 0.000 0.948 46 T HN 0.481 nan 8.240 nan 0.000 0.506 47 H N -0.104 118.991 119.070 0.041 0.000 2.770 47 H HA -0.156 4.401 4.556 0.002 0.000 0.309 47 H C 1.696 177.053 175.328 0.048 0.000 1.206 47 H CA 0.682 56.755 56.048 0.042 0.000 1.147 47 H CB -2.513 27.269 29.762 0.033 0.000 1.422 47 H HN 0.782 nan 8.280 nan 0.000 0.420 48 c N -2.175 116.490 118.600 0.108 0.000 2.468 48 c HA 0.362 4.933 4.570 0.002 0.000 0.277 48 c C 1.455 175.597 174.090 0.087 0.000 1.400 48 c CA 0.379 56.767 56.329 0.097 0.000 1.770 48 c CB 0.088 42.654 42.510 0.094 0.000 1.905 48 c HN 0.659 nan 8.230 nan 0.000 0.519 49 S N 0.811 116.571 115.700 0.100 0.000 2.603 49 S HA 0.497 4.968 4.470 0.002 0.000 0.274 49 S C -2.159 172.501 174.600 0.100 0.000 1.168 49 S CA -0.580 57.669 58.200 0.081 0.000 0.963 49 S CB 1.717 64.958 63.200 0.069 0.000 1.078 49 S HN 0.143 nan 8.310 nan 0.000 0.477 50 P HA 0.061 nan 4.420 nan 0.000 0.226 50 P C 0.230 177.588 177.300 0.097 0.000 1.153 50 P CA 0.784 63.932 63.100 0.081 0.000 0.777 50 P CB 0.149 31.877 31.700 0.046 0.000 0.794 51 D N -0.753 119.704 120.400 0.094 0.000 2.350 51 D HA 0.009 4.651 4.640 0.002 0.000 0.213 51 D C 1.849 178.295 176.300 0.243 0.000 1.031 51 D CA -0.013 54.068 54.000 0.136 0.000 0.861 51 D CB -0.073 40.765 40.800 0.064 0.000 0.926 51 D HN 0.071 nan 8.370 nan 0.000 0.520 52 L N 0.976 122.323 121.223 0.206 0.000 2.012 52 L HA -0.167 4.174 4.340 0.002 0.000 0.210 52 L C 2.098 179.113 176.870 0.241 0.000 1.073 52 L CA 1.407 56.397 54.840 0.250 0.000 0.748 52 L CB -0.653 41.516 42.059 0.183 0.000 0.891 52 L HN -0.011 nan 8.230 nan 0.000 0.431 53 L N -1.164 120.166 121.223 0.178 0.000 2.012 53 L HA -0.241 4.101 4.340 0.002 0.000 0.210 53 L C 2.350 179.318 176.870 0.164 0.000 1.073 53 L CA 2.037 56.947 54.840 0.118 0.000 0.748 53 L CB -0.910 41.200 42.059 0.086 0.000 0.891 53 L HN 0.401 nan 8.230 nan 0.000 0.431 54 F N -1.062 118.966 119.950 0.130 0.000 2.126 54 F HA -0.302 4.226 4.527 0.001 0.000 0.299 54 F C 2.223 178.181 175.800 0.265 0.000 1.096 54 F CA 1.820 59.941 58.000 0.202 0.000 1.255 54 F CB -0.418 38.709 39.000 0.212 0.000 0.997 54 F HN 0.226 nan 8.300 nan 0.000 0.479 55 F N 0.928 121.112 119.950 0.390 0.000 2.102 55 F HA -0.180 4.349 4.527 0.002 0.000 0.298 55 F C 1.878 177.755 175.800 0.128 0.000 1.105 55 F CA 1.793 59.956 58.000 0.273 0.000 1.239 55 F CB -0.823 38.329 39.000 0.253 0.000 0.991 55 F HN -0.045 nan 8.300 nan 0.000 0.474 56 L N -0.678 120.468 121.223 -0.128 0.000 2.017 56 L HA -0.300 4.041 4.340 0.002 0.000 0.208 56 L C 2.645 179.467 176.870 -0.080 0.000 1.073 56 L CA 1.559 56.247 54.840 -0.253 0.000 0.745 56 L CB -1.170 40.719 42.059 -0.283 0.000 0.894 56 L HN 0.252 nan 8.230 nan 0.000 0.432 57 c N -0.226 118.340 118.600 -0.056 0.000 2.435 57 c HA -0.070 4.501 4.570 0.002 0.000 0.279 57 c C 3.082 177.249 174.090 0.128 0.000 1.321 57 c CA 0.489 56.825 56.329 0.012 0.000 1.752 57 c CB -1.130 41.316 42.510 -0.107 0.000 1.959 57 c HN 0.598 nan 8.230 nan 0.000 0.500 58 A N -0.184 122.647 122.820 0.019 0.000 2.067 58 A HA -0.097 4.224 4.320 0.002 0.000 0.219 58 A C 2.153 179.716 177.584 -0.036 0.000 1.158 58 A CA 1.494 53.504 52.037 -0.045 0.000 0.661 58 A CB -0.288 18.577 19.000 -0.225 0.000 0.801 58 A HN 0.508 nan 8.150 nan 0.000 0.452 59 M N -2.481 117.044 119.600 -0.126 0.000 2.398 59 M HA 0.112 4.593 4.480 0.002 0.000 0.261 59 M C 1.929 178.145 176.300 -0.139 0.000 1.125 59 M CA 1.134 56.350 55.300 -0.141 0.000 1.183 59 M CB -1.303 31.038 32.600 -0.431 0.000 1.322 59 M HN 0.481 nan 8.290 nan 0.000 0.467 60 Y N 0.683 120.919 120.300 -0.107 0.000 2.314 60 Y HA 0.111 4.662 4.550 0.002 0.000 0.293 60 Y C 1.338 177.232 175.900 -0.010 0.000 1.129 60 Y CA 0.991 59.073 58.100 -0.030 0.000 1.201 60 Y CB -0.104 38.350 38.460 -0.009 0.000 0.999 60 Y HN 0.249 nan 8.280 nan 0.000 0.541 61 A N 0.661 123.572 122.820 0.152 0.000 3.317 61 A HA 0.347 4.668 4.320 0.002 0.000 0.307 61 A C -2.728 174.992 177.584 0.227 0.000 1.003 61 A CA -1.382 50.742 52.037 0.144 0.000 0.882 61 A CB -0.344 18.738 19.000 0.136 0.000 1.136 61 A HN -0.115 nan 8.150 nan 0.000 0.488 62 P HA -0.005 nan 4.420 nan 0.000 0.265 62 P C 0.300 177.534 177.300 -0.109 0.000 1.187 62 P CA 0.410 63.477 63.100 -0.054 0.000 0.766 62 P CB 0.818 32.408 31.700 -0.184 0.000 0.820 63 I N 3.204 123.468 120.570 -0.510 0.000 2.683 63 I HA -0.036 4.135 4.170 0.002 0.000 0.286 63 I C 0.336 176.330 176.117 -0.204 0.000 1.175 63 I CA -0.136 60.800 61.300 -0.606 0.000 1.429 63 I CB 0.282 37.688 38.000 -0.992 0.000 1.371 63 I HN 0.367 nan 8.210 nan 0.000 0.569 64 c N 7.478 126.040 118.600 -0.064 0.000 2.585 64 c HA 0.574 5.145 4.570 0.002 0.000 0.406 64 c C 0.568 174.650 174.090 -0.013 0.000 1.312 64 c CA 0.234 56.554 56.329 -0.015 0.000 1.924 64 c CB -0.695 41.829 42.510 0.023 0.000 2.578 64 c HN 0.897 nan 8.230 nan 0.000 0.580 65 T N 4.388 118.945 114.554 0.004 0.000 2.883 65 T HA 0.462 4.813 4.350 0.002 0.000 0.296 65 T C 0.772 175.453 174.700 -0.031 0.000 1.117 65 T CA -0.816 61.282 62.100 -0.004 0.000 1.006 65 T CB 0.966 69.856 68.868 0.037 0.000 1.191 65 T HN 0.382 nan 8.240 nan 0.000 0.508 66 I N 0.603 121.130 120.570 -0.071 0.000 2.500 66 I HA -0.028 4.143 4.170 0.002 0.000 0.252 66 I C 1.963 177.984 176.117 -0.159 0.000 1.142 66 I CA 1.001 62.251 61.300 -0.085 0.000 1.451 66 I CB -0.919 37.034 38.000 -0.078 0.000 1.093 66 I HN 0.767 nan 8.210 nan 0.000 0.430 67 D N 0.628 120.832 120.400 -0.327 0.000 2.178 67 D HA -0.106 4.535 4.640 0.002 0.000 0.202 67 D C 0.337 176.201 176.300 -0.727 0.000 0.974 67 D CA 1.213 54.810 54.000 -0.671 0.000 0.841 67 D CB 0.121 40.219 40.800 -1.169 0.000 0.953 67 D HN 0.297 nan 8.370 nan 0.000 0.478 68 F N 0.963 120.942 119.950 0.048 0.000 2.523 68 F HA 0.254 4.783 4.527 0.003 0.000 0.322 68 F C 1.457 177.252 175.800 -0.008 0.000 1.361 68 F CA -0.658 57.368 58.000 0.043 0.000 1.151 68 F CB 0.908 39.881 39.000 -0.044 0.000 1.391 68 F HN -0.370 nan 8.300 nan 0.000 0.566 69 Q N 0.540 120.453 119.800 0.189 0.000 2.123 69 Q HA -0.138 4.203 4.340 0.002 0.000 0.199 69 Q C 2.342 178.414 176.000 0.120 0.000 0.966 69 Q CA 1.441 57.315 55.803 0.117 0.000 0.845 69 Q CB -0.249 28.544 28.738 0.093 0.000 0.907 69 Q HN 0.719 nan 8.270 nan 0.000 0.439 70 H N 0.214 119.326 119.070 0.069 0.000 2.299 70 H HA 0.062 4.619 4.556 0.002 0.000 0.302 70 H C 0.256 175.624 175.328 0.066 0.000 1.078 70 H CA 1.054 57.138 56.048 0.060 0.000 1.323 70 H CB -0.071 29.729 29.762 0.064 0.000 1.381 70 H HN 0.161 nan 8.280 nan 0.000 0.498 71 E N 1.969 121.739 120.200 -0.717 0.000 2.325 71 E HA 0.355 4.706 4.350 0.002 0.000 0.248 71 E C -2.831 173.619 176.600 -0.250 0.000 0.912 71 E CA -2.489 53.682 56.400 -0.383 0.000 0.782 71 E CB 1.991 31.496 29.700 -0.326 0.000 1.264 71 E HN 0.108 nan 8.360 nan 0.000 0.417 72 P HA -0.044 nan 4.420 nan 0.000 0.270 72 P C 0.004 177.332 177.300 0.047 0.000 1.221 72 P CA -0.009 63.088 63.100 -0.004 0.000 0.788 72 P CB 0.543 32.161 31.700 -0.136 0.000 0.904 73 I N 0.782 121.341 120.570 -0.019 0.000 2.754 73 I HA 0.008 4.179 4.170 0.002 0.000 0.285 73 I C 0.387 176.442 176.117 -0.103 0.000 1.166 73 I CA 0.351 61.530 61.300 -0.201 0.000 1.417 73 I CB 0.292 38.214 38.000 -0.129 0.000 1.382 73 I HN 0.231 nan 8.210 nan 0.000 0.588 74 K N 7.304 127.547 120.400 -0.262 0.000 2.258 74 K HA 0.551 4.872 4.320 0.002 0.000 0.236 74 K C -2.486 174.026 176.600 -0.147 0.000 1.008 74 K CA -1.683 54.404 56.287 -0.332 0.000 0.869 74 K CB 1.111 33.299 32.500 -0.521 0.000 1.171 74 K HN 0.406 nan 8.250 nan 0.000 0.447 75 P HA 0.104 nan 4.420 nan 0.000 0.274 75 P C -0.350 177.018 177.300 0.114 0.000 1.231 75 P CA -0.417 62.782 63.100 0.164 0.000 0.790 75 P CB 0.489 32.418 31.700 0.382 0.000 0.951 76 c N 2.688 121.355 118.600 0.111 0.000 2.676 76 c HA 0.063 4.634 4.570 0.002 0.000 0.416 76 c C 2.521 176.625 174.090 0.023 0.000 1.299 76 c CA -0.058 56.288 56.329 0.028 0.000 2.048 76 c CB -0.864 41.650 42.510 0.007 0.000 2.713 76 c HN 0.739 nan 8.230 nan 0.000 0.624 77 K N 1.607 121.993 120.400 -0.023 0.000 2.113 77 K HA -0.178 4.143 4.320 0.002 0.000 0.208 77 K C 2.143 178.698 176.600 -0.075 0.000 1.047 77 K CA 2.195 58.455 56.287 -0.045 0.000 0.928 77 K CB -0.169 32.301 32.500 -0.050 0.000 0.716 77 K HN 0.884 nan 8.250 nan 0.000 0.446 78 S N -0.063 115.599 115.700 -0.062 0.000 2.370 78 S HA -0.137 4.335 4.470 0.002 0.000 0.226 78 S C 1.997 176.538 174.600 -0.099 0.000 1.033 78 S CA 1.572 59.725 58.200 -0.078 0.000 1.011 78 S CB -0.674 62.489 63.200 -0.061 0.000 0.852 78 S HN 0.138 nan 8.310 nan 0.000 0.457 79 V N 1.112 120.986 119.914 -0.067 0.000 2.379 79 V HA -0.140 3.981 4.120 0.002 0.000 0.245 79 V C 2.912 178.900 176.094 -0.176 0.000 1.044 79 V CA 1.347 63.611 62.300 -0.061 0.000 1.036 79 V CB -1.285 30.574 31.823 0.059 0.000 0.664 79 V HN 0.829 nan 8.190 nan 0.000 0.453 80 c N 0.671 119.098 118.600 -0.288 0.000 2.413 80 c HA -0.190 4.381 4.570 0.002 0.000 0.276 80 c C 2.716 176.472 174.090 -0.557 0.000 1.236 80 c CA 1.687 57.567 56.329 -0.748 0.000 1.735 80 c CB -0.952 41.221 42.510 -0.560 0.000 2.031 80 c HN 0.658 nan 8.230 nan 0.000 0.474 81 E N -0.303 119.686 120.200 -0.352 0.000 2.153 81 E HA -0.186 4.166 4.350 0.002 0.000 0.194 81 E C 2.487 178.905 176.600 -0.303 0.000 0.988 81 E CA 1.093 57.299 56.400 -0.323 0.000 0.811 81 E CB -0.149 29.428 29.700 -0.204 0.000 0.746 81 E HN 0.639 nan 8.360 nan 0.000 0.466 82 R N 0.220 120.580 120.500 -0.234 0.000 2.073 82 R HA -0.034 4.307 4.340 0.002 0.000 0.229 82 R C 2.379 178.565 176.300 -0.190 0.000 1.120 82 R CA 0.972 56.968 56.100 -0.174 0.000 0.967 82 R CB -0.225 30.007 30.300 -0.114 0.000 0.862 82 R HN 0.091 nan 8.270 nan 0.000 0.436 83 A N 1.376 124.060 122.820 -0.227 0.000 1.877 83 A HA -0.198 4.123 4.320 0.002 0.000 0.216 83 A C 2.165 179.542 177.584 -0.344 0.000 1.186 83 A CA 1.370 53.309 52.037 -0.164 0.000 0.620 83 A CB -0.486 18.469 19.000 -0.074 0.000 0.822 83 A HN 0.222 nan 8.150 nan 0.000 0.443 84 R N -0.481 119.545 120.500 -0.791 0.000 2.073 84 R HA -0.217 4.124 4.340 0.002 0.000 0.234 84 R C 2.484 178.474 176.300 -0.516 0.000 1.134 84 R CA 1.910 57.297 56.100 -1.190 0.000 0.952 84 R CB -0.412 28.998 30.300 -1.484 0.000 0.850 84 R HN 0.728 nan 8.270 nan 0.000 0.433 85 Q N -0.632 118.949 119.800 -0.364 0.000 2.077 85 Q HA -0.158 4.183 4.340 0.002 0.000 0.206 85 Q C 1.770 177.699 176.000 -0.119 0.000 0.989 85 Q CA 2.134 57.815 55.803 -0.203 0.000 0.853 85 Q CB -0.348 28.293 28.738 -0.161 0.000 0.907 85 Q HN 0.535 nan 8.270 nan 0.000 0.418 86 G N -1.155 107.586 108.800 -0.098 0.000 2.551 86 G HA2 -0.131 3.831 3.960 0.002 0.000 0.216 86 G HA3 -0.131 3.831 3.960 0.002 0.000 0.216 86 G C 1.146 176.058 174.900 0.020 0.000 1.137 86 G CA 0.687 45.772 45.100 -0.026 0.000 0.798 86 G HN 0.458 nan 8.290 nan 0.000 0.536 87 c N -0.601 118.014 118.600 0.026 0.000 2.700 87 c HA 0.262 4.833 4.570 0.002 0.000 0.297 87 c C 2.355 176.555 174.090 0.182 0.000 1.293 87 c CA 0.083 56.492 56.329 0.134 0.000 1.756 87 c CB 0.257 42.915 42.510 0.247 0.000 2.210 87 c HN 0.626 nan 8.230 nan 0.000 0.553 88 E N 1.888 122.158 120.200 0.117 0.000 2.085 88 E HA -0.200 4.151 4.350 0.002 0.000 0.194 88 E C -0.877 175.811 176.600 0.146 0.000 0.994 88 E CA 1.608 58.110 56.400 0.170 0.000 0.801 88 E CB -0.474 29.248 29.700 0.037 0.000 0.743 88 E HN 0.413 nan 8.360 nan 0.000 0.453 89 P HA -0.166 nan 4.420 nan 0.000 0.216 89 P C 1.098 178.481 177.300 0.137 0.000 1.150 89 P CA 1.287 64.442 63.100 0.091 0.000 0.843 89 P CB 0.008 31.744 31.700 0.060 0.000 0.787 90 I N -1.742 118.928 120.570 0.167 0.000 2.286 90 I HA -0.175 3.997 4.170 0.002 0.000 0.245 90 I C 2.262 178.568 176.117 0.314 0.000 1.104 90 I CA 1.062 62.503 61.300 0.235 0.000 1.397 90 I CB -0.587 37.525 38.000 0.187 0.000 1.072 90 I HN -0.098 nan 8.210 nan 0.000 0.417 91 L N 0.647 122.028 121.223 0.262 0.000 2.013 91 L HA -0.262 4.079 4.340 0.002 0.000 0.212 91 L C 2.556 179.616 176.870 0.316 0.000 1.073 91 L CA 1.667 56.683 54.840 0.293 0.000 0.753 91 L CB -0.486 41.750 42.059 0.296 0.000 0.890 91 L HN 0.227 nan 8.230 nan 0.000 0.432 92 I N -0.189 120.521 120.570 0.234 0.000 2.226 92 I HA -0.337 3.834 4.170 0.002 0.000 0.245 92 I C 2.703 178.901 176.117 0.134 0.000 1.100 92 I CA 1.359 62.757 61.300 0.164 0.000 1.374 92 I CB -0.385 37.685 38.000 0.117 0.000 1.057 92 I HN 0.284 nan 8.210 nan 0.000 0.413 93 K N 0.919 121.405 120.400 0.144 0.000 2.113 93 K HA -0.218 4.104 4.320 0.002 0.000 0.208 93 K C 1.053 177.616 176.600 -0.062 0.000 1.047 93 K CA 1.747 58.049 56.287 0.025 0.000 0.928 93 K CB -0.130 32.382 32.500 0.019 0.000 0.716 93 K HN 0.286 nan 8.250 nan 0.000 0.446 94 Y N 1.018 121.369 120.300 0.084 0.000 2.718 94 Y HA 0.266 4.817 4.550 0.001 0.000 0.322 94 Y C -0.207 175.722 175.900 0.048 0.000 1.122 94 Y CA -0.195 57.962 58.100 0.096 0.000 1.348 94 Y CB 0.069 38.624 38.460 0.159 0.000 1.174 94 Y HN 0.030 nan 8.280 nan 0.000 0.523 95 R N 0.115 120.662 120.500 0.078 0.000 3.525 95 R HA -0.208 4.133 4.340 0.002 0.000 0.276 95 R C -0.704 175.473 176.300 -0.206 0.000 1.116 95 R CA 0.646 56.710 56.100 -0.060 0.000 0.745 95 R CB -2.268 27.961 30.300 -0.119 0.000 1.185 95 R HN 0.445 nan 8.270 nan 0.000 0.454 96 H N -1.023 118.121 119.070 0.122 0.000 2.869 96 H HA 0.642 5.199 4.556 0.002 0.000 0.342 96 H C 0.228 175.635 175.328 0.131 0.000 1.250 96 H CA -0.190 55.924 56.048 0.110 0.000 1.217 96 H CB 2.248 32.072 29.762 0.104 0.000 1.917 96 H HN 0.229 nan 8.280 nan 0.000 0.586 97 S N -0.469 115.409 115.700 0.296 0.000 2.607 97 S HA 0.190 4.661 4.470 0.002 0.000 0.273 97 S C -0.950 173.834 174.600 0.307 0.000 1.148 97 S CA -1.058 57.301 58.200 0.265 0.000 0.833 97 S CB 1.912 65.234 63.200 0.203 0.000 1.130 97 S HN 0.664 nan 8.310 nan 0.000 0.470 98 W N 3.815 125.189 121.300 0.124 0.000 2.347 98 W HA 0.210 4.870 4.660 0.001 0.000 0.333 98 W C -2.217 174.386 176.519 0.138 0.000 1.383 98 W CA -0.815 56.607 57.345 0.129 0.000 1.283 98 W CB 0.409 29.921 29.460 0.086 0.000 1.253 98 W HN 0.559 nan 8.180 nan 0.000 0.563 99 P HA -0.067 nan 4.420 nan 0.000 0.271 99 P C 0.441 177.728 177.300 -0.021 0.000 1.216 99 P CA 0.354 63.407 63.100 -0.079 0.000 0.776 99 P CB 0.988 32.635 31.700 -0.088 0.000 0.881 100 E N 2.301 122.534 120.200 0.055 0.000 2.118 100 E HA -0.201 4.150 4.350 0.002 0.000 0.195 100 E C 1.444 178.082 176.600 0.064 0.000 0.992 100 E CA 1.787 58.237 56.400 0.084 0.000 0.804 100 E CB -0.172 29.572 29.700 0.073 0.000 0.741 100 E HN 0.505 nan 8.360 nan 0.000 0.458 101 S N 0.011 115.724 115.700 0.022 0.000 2.507 101 S HA -0.043 4.429 4.470 0.002 0.000 0.235 101 S C 1.601 176.200 174.600 -0.003 0.000 0.988 101 S CA 0.550 58.744 58.200 -0.010 0.000 0.944 101 S CB -0.090 63.081 63.200 -0.048 0.000 0.762 101 S HN 0.353 nan 8.310 nan 0.000 0.526 102 L N 1.054 122.291 121.223 0.023 0.000 2.910 102 L HA 0.457 4.798 4.340 0.002 0.000 0.252 102 L C 0.857 178.006 176.870 0.464 0.000 1.195 102 L CA -0.394 54.558 54.840 0.187 0.000 1.003 102 L CB -0.244 41.746 42.059 -0.115 0.000 1.328 102 L HN 0.261 nan 8.230 nan 0.000 0.540 103 A N -0.451 122.556 122.820 0.312 0.000 2.561 103 A HA -0.025 4.296 4.320 0.002 0.000 0.251 103 A C 1.332 179.069 177.584 0.254 0.000 1.062 103 A CA -0.059 52.170 52.037 0.319 0.000 0.761 103 A CB -0.005 19.109 19.000 0.190 0.000 0.986 103 A HN 0.497 nan 8.150 nan 0.000 0.510 104 c N 1.540 120.256 118.600 0.193 0.000 2.432 104 c HA -0.054 4.517 4.570 0.002 0.000 0.280 104 c C 1.873 175.990 174.090 0.044 0.000 1.353 104 c CA 0.944 57.315 56.329 0.070 0.000 1.766 104 c CB -1.073 41.394 42.510 -0.072 0.000 1.924 104 c HN 0.869 nan 8.230 nan 0.000 0.509 105 D N 0.601 121.036 120.400 0.058 0.000 2.348 105 D HA -0.047 4.594 4.640 0.002 0.000 0.216 105 D C 1.938 178.281 176.300 0.072 0.000 0.970 105 D CA 0.812 54.849 54.000 0.062 0.000 0.889 105 D CB -0.305 40.537 40.800 0.070 0.000 0.912 105 D HN 0.487 nan 8.370 nan 0.000 0.524 106 E N -0.249 119.992 120.200 0.067 0.000 2.474 106 E HA 0.108 4.459 4.350 0.002 0.000 0.195 106 E C 2.047 178.637 176.600 -0.016 0.000 1.039 106 E CA -0.110 56.320 56.400 0.050 0.000 0.881 106 E CB 0.418 30.157 29.700 0.066 0.000 0.970 106 E HN 0.361 nan 8.360 nan 0.000 0.486 107 L N 1.506 122.710 121.223 -0.032 0.000 2.044 107 L HA -0.002 4.339 4.340 0.002 0.000 0.205 107 L C -1.179 175.570 176.870 -0.201 0.000 1.075 107 L CA 0.624 55.405 54.840 -0.097 0.000 0.747 107 L CB -1.473 40.566 42.059 -0.033 0.000 0.903 107 L HN 0.007 nan 8.230 nan 0.000 0.435 108 P HA 0.018 nan 4.420 nan 0.000 0.268 108 P C -0.698 176.266 177.300 -0.560 0.000 1.204 108 P CA 0.422 63.251 63.100 -0.451 0.000 0.768 108 P CB 1.202 32.545 31.700 -0.594 0.000 0.842 109 V N 5.309 124.969 119.914 -0.424 0.000 2.320 109 V HA 0.081 4.202 4.120 0.002 0.000 0.265 109 V C 1.114 177.048 176.094 -0.266 0.000 1.048 109 V CA -0.174 61.963 62.300 -0.272 0.000 0.865 109 V CB -0.412 31.297 31.823 -0.189 0.000 1.043 109 V HN 0.488 nan 8.190 nan 0.000 0.474 110 Y N 1.985 122.278 120.300 -0.012 0.000 2.651 110 Y HA -0.160 4.392 4.550 0.003 0.000 0.293 110 Y C 1.849 177.753 175.900 0.005 0.000 1.151 110 Y CA 1.102 59.199 58.100 -0.004 0.000 1.362 110 Y CB 0.103 38.563 38.460 0.001 0.000 0.973 110 Y HN 0.813 nan 8.280 nan 0.000 0.561 111 D N -1.569 118.896 120.400 0.109 0.000 2.479 111 D HA 0.096 4.737 4.640 0.002 0.000 0.218 111 D C 1.310 177.649 176.300 0.065 0.000 1.177 111 D CA -0.120 53.935 54.000 0.091 0.000 0.830 111 D CB -0.059 40.795 40.800 0.090 0.000 1.014 111 D HN 0.264 nan 8.370 nan 0.000 0.503 112 R N 0.243 120.753 120.500 0.017 0.000 1.792 112 R HA 0.412 4.753 4.340 0.002 0.000 0.139 112 R C 0.676 176.968 176.300 -0.013 0.000 2.091 112 R CA 0.981 57.080 56.100 -0.001 0.000 1.697 112 R CB 0.034 30.261 30.300 -0.122 0.000 1.340 112 R HN 0.074 nan 8.270 nan 0.000 0.481 113 G N 0.880 109.633 108.800 -0.079 0.000 2.151 113 G HA2 -0.106 3.855 3.960 0.002 0.000 0.156 113 G HA3 -0.106 3.855 3.960 0.002 0.000 0.156 113 G C -0.847 174.022 174.900 -0.052 0.000 1.017 113 G CA -0.006 45.062 45.100 -0.053 0.000 0.686 113 G HN 0.461 nan 8.290 nan 0.000 0.503 114 V N 0.124 119.977 119.914 -0.103 0.000 2.932 114 V HA 0.809 4.930 4.120 0.002 0.000 0.307 114 V C -0.087 175.923 176.094 -0.139 0.000 1.147 114 V CA 0.107 62.361 62.300 -0.077 0.000 0.951 114 V CB 2.065 33.888 31.823 -0.001 0.000 1.031 114 V HN 1.476 nan 8.190 nan 0.000 0.426 115 c N 5.107 123.654 118.600 -0.088 0.000 3.323 115 c HA 0.835 5.406 4.570 0.002 0.000 0.324 115 c C -0.490 173.585 174.090 -0.026 0.000 1.428 115 c CA -1.017 55.259 56.329 -0.089 0.000 1.368 115 c CB 0.930 43.393 42.510 -0.078 0.000 1.731 115 c HN 1.188 nan 8.230 nan 0.000 0.455 116 I N -0.030 120.547 120.570 0.011 0.000 2.562 116 I HA 0.826 4.997 4.170 0.002 0.000 0.301 116 I C -0.236 176.011 176.117 0.217 0.000 1.003 116 I CA -0.118 61.238 61.300 0.093 0.000 1.127 116 I CB 1.862 39.892 38.000 0.050 0.000 1.304 116 I HN 0.699 nan 8.210 nan 0.000 0.446 117 S N 4.140 119.919 115.700 0.131 0.000 2.632 117 S HA 0.664 5.135 4.470 0.002 0.000 0.289 117 S C -2.615 171.731 174.600 -0.423 0.000 1.115 117 S CA -0.989 57.133 58.200 -0.130 0.000 0.889 117 S CB 2.128 65.260 63.200 -0.113 0.000 1.116 117 S HN 0.657 nan 8.310 nan 0.000 0.486 118 P HA 0.534 nan 4.420 nan 0.000 0.276 118 P C -1.090 176.056 177.300 -0.258 0.000 1.252 118 P CA -0.300 62.356 63.100 -0.741 0.000 0.802 118 P CB 0.747 31.914 31.700 -0.888 0.000 1.035 119 E N -0.035 120.103 120.200 -0.103 0.000 2.340 119 E HA 0.570 4.921 4.350 0.002 0.000 0.273 119 E C -1.049 175.539 176.600 -0.020 0.000 0.891 119 E CA -0.993 55.380 56.400 -0.045 0.000 0.757 119 E CB 1.695 31.394 29.700 -0.002 0.000 1.231 119 E HN 0.517 nan 8.360 nan 0.000 0.439 120 A N 3.752 126.561 122.820 -0.018 0.000 2.531 120 A HA 0.434 4.755 4.320 0.002 0.000 0.236 120 A C 0.200 177.790 177.584 0.010 0.000 1.062 120 A CA 0.367 52.400 52.037 -0.006 0.000 0.760 120 A CB -0.531 18.464 19.000 -0.009 0.000 0.995 120 A HN 0.595 nan 8.150 nan 0.000 0.501 121 I N -0.952 119.627 120.570 0.014 0.000 3.002 121 I HA 0.700 4.871 4.170 0.002 0.000 0.310 121 I C -0.799 175.326 176.117 0.014 0.000 1.087 121 I CA -1.233 60.079 61.300 0.021 0.000 1.017 121 I CB 2.175 40.194 38.000 0.032 0.000 1.226 121 I HN 0.216 nan 8.210 nan 0.000 0.443 122 V N 3.022 122.944 119.914 0.014 0.000 2.334 122 V HA 0.452 4.573 4.120 0.002 0.000 0.267 122 V C 0.110 176.210 176.094 0.009 0.000 1.040 122 V CA 0.310 62.615 62.300 0.009 0.000 0.866 122 V CB 0.646 32.474 31.823 0.008 0.000 1.019 122 V HN 0.958 nan 8.190 nan 0.000 0.468 123 T N 0.000 114.558 114.554 0.006 0.000 3.816 123 T HA 0.000 4.351 4.350 0.002 0.000 0.228 123 T CA 0.000 62.102 62.100 0.004 0.000 1.349 123 T CB 0.000 68.871 68.868 0.005 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658