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 1q0e_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGCTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLACGVIGIA DATA SEQUENCE K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 T N -1.647 112.929 114.554 0.037 0.000 3.010 2 T HA 0.396 4.745 4.350 -0.001 0.000 0.257 2 T C 0.373 175.114 174.700 0.068 0.000 1.020 2 T CA 0.463 62.592 62.100 0.048 0.000 0.938 2 T CB -0.201 68.691 68.868 0.040 0.000 1.049 2 T HN 0.601 nan 8.240 nan 0.000 0.522 3 K N 0.667 121.111 120.400 0.073 0.000 2.464 3 K HA 0.810 5.130 4.320 -0.001 0.000 0.253 3 K C -1.325 175.346 176.600 0.117 0.000 0.933 3 K CA -0.874 55.478 56.287 0.109 0.000 0.801 3 K CB 2.611 35.167 32.500 0.094 0.000 1.271 3 K HN 0.223 nan 8.250 nan 0.000 0.430 4 A N 1.324 124.259 122.820 0.192 0.000 2.569 4 A HA 0.861 5.180 4.320 -0.001 0.000 0.290 4 A C -1.655 176.128 177.584 0.331 0.000 1.136 4 A CA -0.751 51.394 52.037 0.181 0.000 0.710 4 A CB 2.070 21.087 19.000 0.029 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.413 5 V N -0.910 119.152 119.914 0.247 0.000 3.087 5 V HA 0.699 4.818 4.120 -0.001 0.000 0.306 5 V C -1.501 174.690 176.094 0.161 0.000 1.187 5 V CA -0.277 62.137 62.300 0.191 0.000 0.999 5 V CB 1.845 33.723 31.823 0.092 0.000 1.049 5 V HN 1.697 nan 8.190 nan 0.000 0.431 6 C N 4.807 124.178 119.300 0.119 0.000 2.701 6 C HA 0.773 5.233 4.460 -0.001 0.000 0.336 6 C C -0.992 174.007 174.990 0.015 0.000 1.123 6 C CA -0.317 58.757 59.018 0.094 0.000 1.326 6 C CB 1.029 28.895 27.740 0.210 0.000 1.833 6 C HN 0.817 nan 8.230 nan 0.000 0.473 7 V N 7.237 127.153 119.914 0.005 0.000 2.347 7 V HA 0.396 4.516 4.120 -0.001 0.000 0.280 7 V C -0.006 176.088 176.094 0.000 0.000 1.021 7 V CA -0.260 62.034 62.300 -0.010 0.000 0.847 7 V CB 1.310 33.126 31.823 -0.011 0.000 0.990 7 V HN 0.729 nan 8.190 nan 0.000 0.444 8 L N 6.173 127.396 121.223 0.001 0.000 2.276 8 L HA 0.568 4.908 4.340 -0.001 0.000 0.286 8 L C 0.128 176.991 176.870 -0.012 0.000 1.061 8 L CA -0.167 54.674 54.840 0.002 0.000 0.807 8 L CB 0.698 42.766 42.059 0.016 0.000 1.177 8 L HN 0.569 nan 8.230 nan 0.000 0.429 9 K N 1.917 122.307 120.400 -0.016 0.000 2.477 9 K HA 0.836 5.156 4.320 -0.001 0.000 0.255 9 K C -0.325 176.260 176.600 -0.025 0.000 0.952 9 K CA -0.776 55.499 56.287 -0.019 0.000 0.826 9 K CB 2.750 35.241 32.500 -0.015 0.000 1.331 9 K HN 0.713 nan 8.250 nan 0.000 0.437 10 G N -0.020 108.766 108.800 -0.024 0.000 2.731 10 G HA2 0.155 4.115 3.960 -0.001 0.000 0.309 10 G HA3 0.155 4.115 3.960 -0.001 0.000 0.309 10 G C -0.819 174.070 174.900 -0.017 0.000 1.273 10 G CA -0.403 44.683 45.100 -0.024 0.000 0.798 10 G HN 0.480 nan 8.290 nan 0.000 0.509 11 D N -0.358 120.033 120.400 -0.014 0.000 2.350 11 D HA 0.223 4.863 4.640 -0.001 0.000 0.213 11 D C 1.337 177.632 176.300 -0.008 0.000 1.031 11 D CA 0.878 54.872 54.000 -0.009 0.000 0.861 11 D CB 0.812 41.608 40.800 -0.006 0.000 0.926 11 D HN 0.463 nan 8.370 nan 0.000 0.520 12 G N 0.770 109.564 108.800 -0.010 0.000 2.990 12 G HA2 0.343 4.302 3.960 -0.001 0.000 0.208 12 G HA3 0.343 4.302 3.960 -0.001 0.000 0.208 12 G C -1.705 173.186 174.900 -0.014 0.000 1.334 12 G CA -0.580 44.514 45.100 -0.009 0.000 1.024 12 G HN -0.120 nan 8.290 nan 0.000 0.574 13 P HA 0.149 nan 4.420 nan 0.000 0.249 13 P C 0.081 177.362 177.300 -0.031 0.000 1.229 13 P CA 0.036 63.124 63.100 -0.020 0.000 0.788 13 P CB 0.306 31.995 31.700 -0.017 0.000 1.072 14 V N 1.616 121.507 119.914 -0.038 0.000 2.530 14 V HA 0.145 4.264 4.120 -0.001 0.000 0.282 14 V C 0.310 176.378 176.094 -0.044 0.000 1.048 14 V CA 0.189 62.456 62.300 -0.055 0.000 0.997 14 V CB 0.648 32.427 31.823 -0.074 0.000 0.987 14 V HN 0.183 nan 8.190 nan 0.000 0.477 15 Q N 2.846 122.618 119.800 -0.046 0.000 2.418 15 Q HA 0.838 5.177 4.340 -0.001 0.000 0.282 15 Q C -0.282 175.695 176.000 -0.040 0.000 1.044 15 Q CA -0.813 54.969 55.803 -0.035 0.000 0.813 15 Q CB 2.831 31.552 28.738 -0.027 0.000 1.428 15 Q HN 0.910 nan 8.270 nan 0.000 0.402 16 G N 0.073 108.854 108.800 -0.031 0.000 2.451 16 G HA2 0.574 4.534 3.960 -0.001 0.000 0.292 16 G HA3 0.574 4.534 3.960 -0.001 0.000 0.292 16 G C -1.555 173.322 174.900 -0.039 0.000 1.427 16 G CA -0.501 44.577 45.100 -0.037 0.000 0.792 16 G HN 0.344 nan 8.290 nan 0.000 0.498 17 T N 1.141 115.658 114.554 -0.061 0.000 2.879 17 T HA 0.570 4.919 4.350 -0.001 0.000 0.290 17 T C -0.561 174.019 174.700 -0.200 0.000 0.993 17 T CA -0.390 61.634 62.100 -0.126 0.000 0.975 17 T CB 1.146 69.941 68.868 -0.121 0.000 0.981 17 T HN 0.432 nan 8.240 nan 0.000 0.439 18 I N 3.721 124.147 120.570 -0.239 0.000 2.404 18 I HA 0.400 4.570 4.170 -0.001 0.000 0.293 18 I C 0.084 175.916 176.117 -0.474 0.000 0.992 18 I CA -0.809 60.324 61.300 -0.278 0.000 1.149 18 I CB 1.424 39.358 38.000 -0.110 0.000 1.315 18 I HN 0.622 nan 8.210 nan 0.000 0.446 19 H N 5.745 124.649 119.070 -0.277 0.000 2.492 19 H HA 0.563 5.119 4.556 -0.001 0.000 0.345 19 H C -1.223 173.857 175.328 -0.413 0.000 1.136 19 H CA -0.343 55.595 56.048 -0.183 0.000 1.202 19 H CB 2.088 31.806 29.762 -0.072 0.000 1.524 19 H HN 0.283 nan 8.280 nan 0.000 0.506 20 F N 0.572 120.613 119.950 0.152 0.000 2.540 20 F HA 0.329 4.856 4.527 -0.001 0.000 0.317 20 F C 0.285 176.135 175.800 0.083 0.000 1.104 20 F CA -0.720 57.339 58.000 0.099 0.000 0.913 20 F CB 2.342 41.382 39.000 0.066 0.000 1.170 20 F HN 0.453 nan 8.300 nan 0.000 0.450 21 E N 1.440 121.772 120.200 0.220 0.000 2.290 21 E HA 0.700 5.049 4.350 -0.001 0.000 0.274 21 E C -1.520 175.148 176.600 0.114 0.000 0.889 21 E CA -0.953 55.530 56.400 0.139 0.000 0.760 21 E CB 1.848 31.599 29.700 0.086 0.000 1.206 21 E HN 0.779 nan 8.360 nan 0.000 0.419 22 A N 4.874 127.750 122.820 0.093 0.000 2.396 22 A HA 0.345 4.665 4.320 -0.001 0.000 0.279 22 A C -0.511 177.104 177.584 0.052 0.000 1.165 22 A CA 0.004 52.083 52.037 0.070 0.000 0.824 22 A CB 0.173 19.208 19.000 0.059 0.000 1.100 22 A HN 0.481 nan 8.150 nan 0.000 0.516 23 K N 2.466 122.893 120.400 0.045 0.000 2.471 23 K HA 0.549 4.869 4.320 -0.001 0.000 0.252 23 K C 0.888 177.504 176.600 0.027 0.000 0.938 23 K CA -0.007 56.300 56.287 0.033 0.000 0.796 23 K CB 1.995 34.514 32.500 0.030 0.000 1.161 23 K HN 1.182 nan 8.250 nan 0.000 0.425 24 G N 3.155 111.967 108.800 0.021 0.000 2.685 24 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.329 24 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.329 24 G C 0.160 175.071 174.900 0.019 0.000 1.271 24 G CA 0.702 45.813 45.100 0.017 0.000 1.003 24 G HN 0.726 nan 8.290 nan 0.000 0.549 25 D N 0.852 121.261 120.400 0.016 0.000 2.368 25 D HA 0.348 4.988 4.640 -0.001 0.000 0.218 25 D C 0.958 177.267 176.300 0.015 0.000 1.112 25 D CA 1.088 55.096 54.000 0.014 0.000 0.834 25 D CB 0.715 41.519 40.800 0.007 0.000 0.953 25 D HN 0.390 nan 8.370 nan 0.000 0.505 26 T N -0.747 113.821 114.554 0.023 0.000 2.773 26 T HA 0.538 4.888 4.350 -0.001 0.000 0.278 26 T C -1.162 173.567 174.700 0.050 0.000 1.011 26 T CA -0.561 61.556 62.100 0.028 0.000 1.014 26 T CB 1.788 70.669 68.868 0.023 0.000 1.293 26 T HN -0.321 nan 8.240 nan 0.000 0.554 27 V N 2.014 121.968 119.914 0.067 0.000 2.487 27 V HA 0.592 4.712 4.120 -0.001 0.000 0.298 27 V C -0.511 175.645 176.094 0.105 0.000 1.028 27 V CA -0.713 61.650 62.300 0.105 0.000 0.860 27 V CB 1.675 33.583 31.823 0.142 0.000 0.991 27 V HN 0.687 nan 8.190 nan 0.000 0.427 28 V N 5.470 125.444 119.914 0.100 0.000 2.435 28 V HA 0.508 4.628 4.120 -0.001 0.000 0.290 28 V C -0.265 175.865 176.094 0.060 0.000 1.030 28 V CA -0.501 61.841 62.300 0.070 0.000 0.881 28 V CB 1.997 33.847 31.823 0.045 0.000 0.983 28 V HN 0.630 nan 8.190 nan 0.000 0.445 29 V N 4.738 124.663 119.914 0.019 0.000 2.409 29 V HA 0.707 4.826 4.120 -0.001 0.000 0.291 29 V C 0.243 176.288 176.094 -0.081 0.000 1.020 29 V CA -0.282 61.958 62.300 -0.102 0.000 0.848 29 V CB 1.608 33.406 31.823 -0.042 0.000 0.990 29 V HN 1.051 nan 8.190 nan 0.000 0.430 30 T N 1.036 115.525 114.554 -0.109 0.000 2.831 30 T HA 1.006 5.356 4.350 -0.001 0.000 0.287 30 T C 0.094 174.781 174.700 -0.020 0.000 1.070 30 T CA -0.143 61.932 62.100 -0.042 0.000 1.010 30 T CB 2.111 70.973 68.868 -0.009 0.000 1.264 30 T HN 1.802 nan 8.240 nan 0.000 0.532 31 G N 0.266 109.078 108.800 0.020 0.000 2.306 31 G HA2 0.428 4.387 3.960 -0.001 0.000 0.262 31 G HA3 0.428 4.387 3.960 -0.001 0.000 0.262 31 G C -0.577 174.302 174.900 -0.035 0.000 1.263 31 G CA 0.073 45.198 45.100 0.042 0.000 1.088 31 G HN 2.205 nan 8.290 nan 0.000 0.489 32 S N -1.361 114.308 115.700 -0.051 0.000 2.550 32 S HA 0.805 5.275 4.470 -0.001 0.000 0.270 32 S C -1.039 173.510 174.600 -0.085 0.000 1.145 32 S CA -0.659 57.498 58.200 -0.072 0.000 0.852 32 S CB 2.004 65.177 63.200 -0.045 0.000 1.119 32 S HN 1.305 nan 8.310 nan 0.000 0.465 33 I N 1.981 122.487 120.570 -0.106 0.000 2.533 33 I HA 0.583 4.753 4.170 -0.001 0.000 0.290 33 I C -0.087 175.974 176.117 -0.095 0.000 1.056 33 I CA -0.591 60.645 61.300 -0.107 0.000 1.057 33 I CB 2.594 40.504 38.000 -0.150 0.000 1.240 33 I HN 0.965 nan 8.210 nan 0.000 0.423 34 T N 0.253 114.761 114.554 -0.077 0.000 2.926 34 T HA 0.700 5.049 4.350 -0.001 0.000 0.289 34 T C 0.735 175.393 174.700 -0.071 0.000 1.054 34 T CA -0.098 61.963 62.100 -0.065 0.000 1.015 34 T CB 1.814 70.656 68.868 -0.044 0.000 1.167 34 T HN 1.127 nan 8.240 nan 0.000 0.526 35 G N 0.232 108.998 108.800 -0.058 0.000 2.143 35 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.249 35 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.249 35 G C -0.105 174.753 174.900 -0.070 0.000 0.981 35 G CA 0.218 45.286 45.100 -0.053 0.000 0.665 35 G HN 0.866 nan 8.290 nan 0.000 0.528 36 L N 1.465 122.625 121.223 -0.105 0.000 2.399 36 L HA 0.559 4.899 4.340 -0.001 0.000 0.266 36 L C 1.563 178.419 176.870 -0.023 0.000 1.114 36 L CA -0.294 54.448 54.840 -0.163 0.000 0.804 36 L CB 1.049 42.903 42.059 -0.342 0.000 1.146 36 L HN 0.347 nan 8.230 nan 0.000 0.451 37 T N -1.533 113.070 114.554 0.082 0.000 2.926 37 T HA 0.071 4.421 4.350 -0.001 0.000 0.307 37 T C 0.057 174.889 174.700 0.219 0.000 1.059 37 T CA -0.734 61.458 62.100 0.153 0.000 1.122 37 T CB 0.820 69.789 68.868 0.167 0.000 0.972 37 T HN 0.632 nan 8.240 nan 0.000 0.545 38 E N 0.934 121.203 120.200 0.113 0.000 2.452 38 E HA 0.396 4.746 4.350 -0.001 0.000 0.261 38 E C 0.784 177.427 176.600 0.072 0.000 0.987 38 E CA 0.808 57.258 56.400 0.083 0.000 0.926 38 E CB -0.470 29.255 29.700 0.040 0.000 0.934 38 E HN 1.138 nan 8.360 nan 0.000 0.452 39 G N 3.737 112.570 108.800 0.057 0.000 2.362 39 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.517 39 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.517 39 G C -1.303 173.578 174.900 -0.032 0.000 1.256 39 G CA -0.489 44.604 45.100 -0.011 0.000 1.027 39 G HN 0.602 nan 8.290 nan 0.000 0.491 40 D N 0.942 121.271 120.400 -0.118 0.000 2.302 40 D HA 0.620 5.260 4.640 -0.001 0.000 0.248 40 D C 0.086 176.203 176.300 -0.306 0.000 1.094 40 D CA 0.364 54.306 54.000 -0.097 0.000 0.897 40 D CB 0.498 41.269 40.800 -0.047 0.000 1.200 40 D HN 0.431 nan 8.370 nan 0.000 0.429 41 H N 0.132 119.220 119.070 0.029 0.000 2.782 41 H HA 0.388 4.944 4.556 -0.000 0.000 0.347 41 H C 0.404 175.787 175.328 0.091 0.000 1.038 41 H CA -0.842 55.244 56.048 0.065 0.000 1.255 41 H CB 1.734 31.524 29.762 0.046 0.000 1.623 41 H HN 0.432 nan 8.280 nan 0.000 0.525 42 G N 1.601 110.533 108.800 0.220 0.000 2.491 42 G HA2 0.201 4.160 3.960 -0.001 0.000 0.238 42 G HA3 0.201 4.160 3.960 -0.001 0.000 0.238 42 G C -0.997 173.964 174.900 0.101 0.000 1.277 42 G CA 0.161 45.338 45.100 0.127 0.000 0.851 42 G HN 0.389 nan 8.290 nan 0.000 0.573 43 F N 2.267 121.931 119.950 -0.476 0.000 2.730 43 F HA 0.498 5.024 4.527 -0.001 0.000 0.335 43 F C -0.662 174.871 175.800 -0.445 0.000 1.212 43 F CA -0.956 56.856 58.000 -0.314 0.000 1.016 43 F CB 1.163 40.108 39.000 -0.091 0.000 1.290 43 F HN 0.654 nan 8.300 nan 0.000 0.495 44 H N 2.726 121.747 119.070 -0.081 0.000 2.980 44 H HA 0.648 5.204 4.556 -0.001 0.000 0.367 44 H C -1.262 174.009 175.328 -0.096 0.000 1.206 44 H CA -1.389 54.571 56.048 -0.147 0.000 1.126 44 H CB 1.879 31.427 29.762 -0.355 0.000 1.838 44 H HN 0.234 nan 8.280 nan 0.000 0.552 45 V N 2.740 122.689 119.914 0.058 0.000 2.432 45 V HA 0.097 4.216 4.120 -0.001 0.000 0.271 45 V C 0.268 176.443 176.094 0.135 0.000 1.046 45 V CA -0.250 62.101 62.300 0.084 0.000 0.945 45 V CB -0.176 31.686 31.823 0.066 0.000 0.992 45 V HN 0.705 nan 8.190 nan 0.000 0.471 46 H N 3.031 122.114 119.070 0.021 0.000 2.496 46 H HA 0.208 4.763 4.556 -0.001 0.000 0.342 46 H C 0.700 175.971 175.328 -0.095 0.000 1.170 46 H CA -0.486 55.584 56.048 0.036 0.000 1.274 46 H CB 2.152 31.961 29.762 0.078 0.000 1.538 46 H HN 0.649 nan 8.280 nan 0.000 0.542 47 Q N 1.917 121.653 119.800 -0.108 0.000 2.050 47 Q HA -0.063 4.277 4.340 -0.001 0.000 0.202 47 Q C -0.428 175.231 176.000 -0.569 0.000 0.980 47 Q CA 1.388 56.919 55.803 -0.453 0.000 0.840 47 Q CB 0.262 28.526 28.738 -0.790 0.000 0.898 47 Q HN 0.409 nan 8.270 nan 0.000 0.424 48 F N -1.088 118.875 119.950 0.022 0.000 2.450 48 F HA 0.431 4.958 4.527 -0.000 0.000 0.332 48 F C 0.857 176.641 175.800 -0.027 0.000 1.093 48 F CA -0.877 57.114 58.000 -0.014 0.000 1.003 48 F CB 1.550 40.553 39.000 0.005 0.000 1.151 48 F HN -0.052 nan 8.300 nan 0.000 0.474 49 G N 1.262 110.144 108.800 0.136 0.000 3.581 49 G HA2 0.068 4.028 3.960 -0.001 0.000 0.255 49 G HA3 0.068 4.028 3.960 -0.001 0.000 0.255 49 G C -0.889 174.045 174.900 0.056 0.000 1.121 49 G CA -0.088 45.044 45.100 0.053 0.000 1.739 49 G HN 0.516 nan 8.290 nan 0.000 0.646 50 D N 0.232 120.682 120.400 0.083 0.000 2.453 50 D HA 0.103 4.742 4.640 -0.001 0.000 0.238 50 D C 0.107 176.425 176.300 0.030 0.000 1.088 50 D CA -0.560 53.467 54.000 0.045 0.000 0.854 50 D CB 0.560 41.379 40.800 0.032 0.000 1.076 50 D HN 0.229 nan 8.370 nan 0.000 0.533 51 N N 2.496 121.201 118.700 0.009 0.000 2.273 51 N HA -0.054 4.686 4.740 -0.001 0.000 0.231 51 N C 1.068 176.575 175.510 -0.004 0.000 1.134 51 N CA 0.081 53.132 53.050 0.001 0.000 0.856 51 N CB 0.523 39.007 38.487 -0.004 0.000 1.068 51 N HN 0.395 nan 8.380 nan 0.000 0.510 52 T N -2.124 112.426 114.554 -0.006 0.000 2.915 52 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 52 T C 1.003 175.699 174.700 -0.008 0.000 1.071 52 T CA 0.987 63.081 62.100 -0.010 0.000 1.132 52 T CB 0.021 68.878 68.868 -0.018 0.000 0.878 52 T HN 0.212 nan 8.240 nan 0.000 0.479 53 Q N 1.270 121.068 119.800 -0.004 0.000 2.324 53 Q HA 0.485 4.824 4.340 -0.001 0.000 0.373 53 Q C 1.021 177.021 176.000 -0.000 0.000 0.909 53 Q CA -0.293 55.509 55.803 -0.001 0.000 1.135 53 Q CB 0.804 29.544 28.738 0.002 0.000 1.313 53 Q HN 0.624 nan 8.270 nan 0.000 0.417 54 G N 0.513 109.310 108.800 -0.005 0.000 2.582 54 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.288 54 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.288 54 G C 0.821 175.712 174.900 -0.014 0.000 1.247 54 G CA 0.109 45.203 45.100 -0.010 0.000 0.972 54 G HN 0.509 nan 8.290 nan 0.000 0.557 55 C N 0.245 119.528 119.300 -0.028 0.000 2.456 55 C HA 0.163 4.622 4.460 -0.001 0.000 0.279 55 C C 3.118 178.091 174.990 -0.029 0.000 1.427 55 C CA 1.658 60.644 59.018 -0.054 0.000 1.778 55 C CB -1.522 26.161 27.740 -0.095 0.000 1.842 55 C HN 0.821 nan 8.230 nan 0.000 0.531 56 T N 1.762 116.318 114.554 0.003 0.000 2.746 56 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 56 T C 1.898 176.635 174.700 0.062 0.000 1.039 56 T CA 2.060 64.181 62.100 0.035 0.000 1.142 56 T CB -0.328 68.559 68.868 0.031 0.000 0.866 56 T HN 0.764 nan 8.240 nan 0.000 0.444 57 S N 1.350 117.080 115.700 0.049 0.000 2.607 57 S HA 0.274 4.744 4.470 -0.001 0.000 0.224 57 S C 2.111 176.796 174.600 0.141 0.000 0.969 57 S CA 0.426 58.666 58.200 0.068 0.000 0.927 57 S CB -0.319 62.896 63.200 0.025 0.000 0.772 57 S HN 0.482 nan 8.310 nan 0.000 0.533 58 A N 1.506 124.407 122.820 0.136 0.000 2.119 58 A HA 0.482 4.802 4.320 -0.001 0.000 0.217 58 A C 1.608 179.383 177.584 0.318 0.000 1.153 58 A CA 0.707 52.859 52.037 0.192 0.000 0.692 58 A CB -1.265 17.767 19.000 0.054 0.000 0.799 58 A HN 1.387 nan 8.150 nan 0.000 0.458 59 G N -0.899 108.096 108.800 0.325 0.000 2.642 59 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.231 59 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.231 59 G C -2.529 172.549 174.900 0.297 0.000 1.338 59 G CA -0.193 45.110 45.100 0.339 0.000 0.883 59 G HN 0.510 nan 8.290 nan 0.000 0.570 60 P HA 0.311 nan 4.420 nan 0.000 0.293 60 P C -0.113 177.103 177.300 -0.140 0.000 1.304 60 P CA -0.513 62.578 63.100 -0.015 0.000 0.767 60 P CB 0.312 31.944 31.700 -0.114 0.000 1.247 61 H N -1.118 117.661 119.070 -0.486 0.000 2.897 61 H HA 0.021 4.577 4.556 -0.001 0.000 0.347 61 H C 0.070 175.211 175.328 -0.312 0.000 1.068 61 H CA -0.617 55.118 56.048 -0.521 0.000 1.426 61 H CB -0.049 29.449 29.762 -0.440 0.000 1.410 61 H HN 0.281 nan 8.280 nan 0.000 0.597 62 F N 3.303 123.144 119.950 -0.182 0.000 2.571 62 F HA -0.025 4.501 4.527 -0.001 0.000 0.384 62 F C 0.244 175.972 175.800 -0.121 0.000 1.058 62 F CA -0.363 57.539 58.000 -0.163 0.000 1.200 62 F CB -0.012 38.923 39.000 -0.108 0.000 1.077 62 F HN 0.500 nan 8.300 nan 0.000 0.558 63 N N 7.637 126.071 118.700 -0.444 0.000 2.673 63 N HA 0.292 5.032 4.740 -0.001 0.000 0.265 63 N C -2.159 173.145 175.510 -0.344 0.000 1.709 63 N CA -1.245 51.582 53.050 -0.372 0.000 0.792 63 N CB 0.484 38.780 38.487 -0.318 0.000 1.286 63 N HN 0.276 nan 8.380 nan 0.000 0.506 64 P HA -0.020 nan 4.420 nan 0.000 0.226 64 P C 0.829 178.028 177.300 -0.168 0.000 1.153 64 P CA 0.650 63.560 63.100 -0.318 0.000 0.777 64 P CB 0.626 32.064 31.700 -0.436 0.000 0.794 65 L N -0.875 120.278 121.223 -0.116 0.000 2.607 65 L HA 0.155 4.494 4.340 -0.001 0.000 0.228 65 L C 0.412 177.268 176.870 -0.023 0.000 1.123 65 L CA -0.008 54.811 54.840 -0.035 0.000 0.890 65 L CB -0.503 41.565 42.059 0.015 0.000 1.103 65 L HN -0.171 nan 8.230 nan 0.000 0.468 66 S N 0.391 116.071 115.700 -0.032 0.000 3.706 66 S HA -0.166 4.303 4.470 -0.001 0.000 0.363 66 S C 0.187 174.801 174.600 0.025 0.000 0.999 66 S CA 0.857 59.052 58.200 -0.008 0.000 1.143 66 S CB -1.294 61.898 63.200 -0.013 0.000 0.902 66 S HN 0.451 nan 8.310 nan 0.000 0.476 67 K N 0.460 120.900 120.400 0.066 0.000 2.211 67 K HA 0.487 4.806 4.320 -0.001 0.000 0.237 67 K C 0.343 176.998 176.600 0.092 0.000 1.002 67 K CA -0.988 55.331 56.287 0.053 0.000 0.885 67 K CB 1.081 33.588 32.500 0.013 0.000 1.136 67 K HN 0.097 nan 8.250 nan 0.000 0.448 68 K N 0.780 121.168 120.400 -0.021 0.000 2.107 68 K HA 0.080 4.400 4.320 -0.001 0.000 0.251 68 K C -0.151 176.191 176.600 -0.430 0.000 1.012 68 K CA -0.415 55.822 56.287 -0.084 0.000 0.920 68 K CB 0.369 32.838 32.500 -0.051 0.000 1.033 68 K HN 0.466 nan 8.250 nan 0.000 0.478 69 H N -0.655 118.055 119.070 -0.600 0.000 2.815 69 H HA 0.271 4.827 4.556 -0.001 0.000 0.350 69 H C 0.008 175.144 175.328 -0.321 0.000 1.080 69 H CA 1.020 56.642 56.048 -0.709 0.000 1.433 69 H CB 0.611 30.191 29.762 -0.303 0.000 1.432 69 H HN 0.657 nan 8.280 nan 0.000 0.592 70 G N 1.745 110.032 108.800 -0.854 0.000 2.749 70 G HA2 0.497 4.456 3.960 -0.001 0.000 0.300 70 G HA3 0.497 4.456 3.960 -0.001 0.000 0.300 70 G C -0.432 174.181 174.900 -0.478 0.000 1.352 70 G CA -0.522 44.280 45.100 -0.497 0.000 0.789 70 G HN 0.888 nan 8.290 nan 0.000 0.509 71 G N -0.869 107.808 108.800 -0.206 0.000 2.528 71 G HA2 0.557 4.517 3.960 -0.001 0.000 0.289 71 G HA3 0.557 4.517 3.960 -0.001 0.000 0.289 71 G C -1.036 173.819 174.900 -0.076 0.000 1.192 71 G CA -0.946 44.093 45.100 -0.101 0.000 0.921 71 G HN 0.342 nan 8.290 nan 0.000 0.512 72 P HA -0.040 nan 4.420 nan 0.000 0.222 72 P C 1.056 178.346 177.300 -0.016 0.000 1.147 72 P CA 1.081 64.177 63.100 -0.005 0.000 0.790 72 P CB 0.324 32.044 31.700 0.034 0.000 0.780 73 K N -0.714 119.675 120.400 -0.018 0.000 2.459 73 K HA 0.054 4.373 4.320 -0.001 0.000 0.193 73 K C 0.293 176.874 176.600 -0.032 0.000 1.030 73 K CA 0.145 56.420 56.287 -0.020 0.000 1.026 73 K CB -0.035 32.458 32.500 -0.013 0.000 0.809 73 K HN 0.215 nan 8.250 nan 0.000 0.504 74 D N 1.040 121.411 120.400 -0.048 0.000 2.264 74 D HA -0.023 4.617 4.640 -0.001 0.000 0.249 74 D C 0.960 177.225 176.300 -0.059 0.000 1.070 74 D CA 0.045 54.011 54.000 -0.057 0.000 0.912 74 D CB 1.714 42.466 40.800 -0.079 0.000 1.193 74 D HN -0.059 nan 8.370 nan 0.000 0.427 75 E N 1.053 121.223 120.200 -0.051 0.000 2.047 75 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 75 E C 0.178 176.743 176.600 -0.058 0.000 0.987 75 E CA 1.119 57.490 56.400 -0.048 0.000 0.799 75 E CB 0.098 29.776 29.700 -0.037 0.000 0.752 75 E HN 0.358 nan 8.360 nan 0.000 0.449 76 E N 0.764 120.923 120.200 -0.068 0.000 1.941 76 E HA 0.160 4.510 4.350 -0.001 0.000 0.275 76 E C -0.797 175.719 176.600 -0.139 0.000 1.113 76 E CA -0.246 56.104 56.400 -0.085 0.000 0.878 76 E CB -0.051 29.605 29.700 -0.073 0.000 1.070 76 E HN 0.239 nan 8.360 nan 0.000 0.399 77 R N 1.907 122.317 120.500 -0.150 0.000 2.734 77 R HA 0.440 4.779 4.340 -0.001 0.000 0.271 77 R C -0.873 175.342 176.300 -0.142 0.000 1.021 77 R CA -0.962 55.001 56.100 -0.229 0.000 0.893 77 R CB 0.690 30.886 30.300 -0.173 0.000 1.244 77 R HN 0.351 nan 8.270 nan 0.000 0.464 78 H N -0.175 118.851 119.070 -0.073 0.000 2.615 78 H HA 0.101 4.657 4.556 -0.000 0.000 0.363 78 H C 1.099 176.388 175.328 -0.065 0.000 1.148 78 H CA -0.661 55.354 56.048 -0.055 0.000 1.401 78 H CB 1.636 31.413 29.762 0.025 0.000 1.461 78 H HN 0.275 nan 8.280 nan 0.000 0.588 79 V N 2.447 122.366 119.914 0.009 0.000 2.392 79 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 79 V C 2.284 178.434 176.094 0.094 0.000 1.059 79 V CA 2.349 64.644 62.300 -0.008 0.000 1.051 79 V CB -0.716 31.017 31.823 -0.150 0.000 0.658 79 V HN 1.079 nan 8.190 nan 0.000 0.455 80 G N -0.773 108.106 108.800 0.131 0.000 2.848 80 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.208 80 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.208 80 G C 0.217 175.188 174.900 0.119 0.000 1.152 80 G CA -0.051 45.142 45.100 0.155 0.000 0.789 80 G HN 0.458 nan 8.290 nan 0.000 0.531 81 D N 0.908 121.382 120.400 0.123 0.000 2.416 81 D HA 0.181 4.821 4.640 -0.001 0.000 0.240 81 D C 1.097 177.478 176.300 0.134 0.000 1.250 81 D CA 0.033 54.116 54.000 0.139 0.000 0.967 81 D CB 0.974 41.763 40.800 -0.018 0.000 1.059 81 D HN 0.142 nan 8.370 nan 0.000 0.512 82 L N 1.204 122.536 121.223 0.182 0.000 2.741 82 L HA 0.237 4.577 4.340 -0.001 0.000 0.237 82 L C 1.551 178.542 176.870 0.201 0.000 1.178 82 L CA -0.294 54.648 54.840 0.170 0.000 0.973 82 L CB -0.362 41.800 42.059 0.172 0.000 1.255 82 L HN 0.503 nan 8.230 nan 0.000 0.498 83 G N 1.090 110.008 108.800 0.198 0.000 2.509 83 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.259 83 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.259 83 G C -0.165 174.835 174.900 0.167 0.000 1.169 83 G CA -0.409 44.791 45.100 0.167 0.000 0.953 83 G HN 0.320 nan 8.290 nan 0.000 0.563 84 N N 0.430 119.203 118.700 0.122 0.000 2.314 84 N HA 0.568 5.307 4.740 -0.001 0.000 0.304 84 N C 0.213 175.747 175.510 0.039 0.000 1.073 84 N CA 0.261 53.367 53.050 0.092 0.000 0.822 84 N CB 2.181 40.706 38.487 0.063 0.000 1.280 84 N HN 1.183 nan 8.380 nan 0.000 0.489 85 V N -0.705 119.197 119.914 -0.019 0.000 2.716 85 V HA 0.681 4.801 4.120 -0.001 0.000 0.304 85 V C 0.120 176.208 176.094 -0.010 0.000 1.053 85 V CA -0.298 61.933 62.300 -0.116 0.000 0.984 85 V CB 1.495 33.104 31.823 -0.357 0.000 1.021 85 V HN 0.546 nan 8.190 nan 0.000 0.467 86 T N 3.533 118.074 114.554 -0.022 0.000 2.815 86 T HA 0.745 5.095 4.350 -0.001 0.000 0.289 86 T C 0.027 174.738 174.700 0.019 0.000 1.000 86 T CA 0.112 62.224 62.100 0.020 0.000 0.958 86 T CB 1.152 70.021 68.868 0.001 0.000 0.944 86 T HN 1.318 nan 8.240 nan 0.000 0.442 87 A N 3.503 126.367 122.820 0.074 0.000 2.331 87 A HA 0.609 4.928 4.320 -0.001 0.000 0.283 87 A C 0.431 178.034 177.584 0.031 0.000 1.142 87 A CA -0.818 51.245 52.037 0.043 0.000 0.812 87 A CB 0.216 19.259 19.000 0.072 0.000 1.074 87 A HN 0.864 nan 8.150 nan 0.000 0.497 88 D N 1.156 121.561 120.400 0.008 0.000 2.447 88 D HA 0.063 4.702 4.640 -0.001 0.000 0.265 88 D C 0.824 177.130 176.300 0.010 0.000 1.250 88 D CA -0.351 53.652 54.000 0.005 0.000 1.046 88 D CB 0.468 41.266 40.800 -0.004 0.000 1.095 88 D HN 0.456 nan 8.370 nan 0.000 0.555 89 K N -1.120 119.284 120.400 0.007 0.000 2.283 89 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 89 K C 0.716 177.319 176.600 0.006 0.000 1.048 89 K CA 0.594 56.886 56.287 0.008 0.000 0.948 89 K CB -0.014 32.489 32.500 0.005 0.000 0.742 89 K HN 0.273 nan 8.250 nan 0.000 0.458 90 N N -0.195 118.506 118.700 0.000 0.000 2.398 90 N HA 0.027 4.766 4.740 -0.001 0.000 0.188 90 N C 0.643 176.148 175.510 -0.008 0.000 1.122 90 N CA 0.970 54.018 53.050 -0.004 0.000 0.866 90 N CB 1.072 39.555 38.487 -0.007 0.000 0.970 90 N HN 0.394 nan 8.380 nan 0.000 0.462 91 G N -0.240 108.557 108.800 -0.005 0.000 2.157 91 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.248 91 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.248 91 G C -0.202 174.676 174.900 -0.036 0.000 0.979 91 G CA 0.090 45.181 45.100 -0.015 0.000 0.650 91 G HN 0.180 nan 8.290 nan 0.000 0.529 92 V N 0.822 120.718 119.914 -0.031 0.000 2.394 92 V HA 0.790 4.909 4.120 -0.001 0.000 0.282 92 V C 0.563 176.628 176.094 -0.049 0.000 1.031 92 V CA -0.183 62.091 62.300 -0.044 0.000 0.881 92 V CB 1.523 33.325 31.823 -0.034 0.000 0.982 92 V HN 1.155 nan 8.190 nan 0.000 0.451 93 A N 6.448 129.222 122.820 -0.076 0.000 2.303 93 A HA 0.794 5.114 4.320 -0.001 0.000 0.320 93 A C -0.610 176.912 177.584 -0.103 0.000 1.192 93 A CA -0.540 51.443 52.037 -0.091 0.000 0.821 93 A CB 0.529 19.453 19.000 -0.126 0.000 1.188 93 A HN 0.614 nan 8.150 nan 0.000 0.492 94 I N 3.662 124.181 120.570 -0.086 0.000 2.325 94 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 94 I C 0.041 176.094 176.117 -0.106 0.000 1.019 94 I CA -0.386 60.866 61.300 -0.080 0.000 1.302 94 I CB 0.955 38.924 38.000 -0.052 0.000 1.401 94 I HN 0.289 nan 8.210 nan 0.000 0.485 95 V N 6.261 126.098 119.914 -0.128 0.000 2.461 95 V HA 0.315 4.434 4.120 -0.001 0.000 0.275 95 V C -0.035 176.010 176.094 -0.081 0.000 1.047 95 V CA -0.169 62.037 62.300 -0.156 0.000 0.955 95 V CB 1.442 33.133 31.823 -0.220 0.000 0.988 95 V HN 0.702 nan 8.190 nan 0.000 0.471 96 D N 4.820 125.186 120.400 -0.056 0.000 2.351 96 D HA 0.427 5.067 4.640 -0.001 0.000 0.235 96 D C -1.079 175.221 176.300 -0.001 0.000 1.331 96 D CA -0.143 53.842 54.000 -0.025 0.000 0.959 96 D CB 0.653 41.439 40.800 -0.024 0.000 1.432 96 D HN 0.413 nan 8.370 nan 0.000 0.544 97 I N 1.959 122.542 120.570 0.021 0.000 2.647 97 I HA 0.499 4.669 4.170 -0.001 0.000 0.295 97 I C -0.537 175.612 176.117 0.052 0.000 1.078 97 I CA -1.148 60.183 61.300 0.051 0.000 1.048 97 I CB 2.562 40.625 38.000 0.105 0.000 1.239 97 I HN -0.007 nan 8.210 nan 0.000 0.421 98 V N 3.595 123.539 119.914 0.050 0.000 2.540 98 V HA 0.447 4.567 4.120 -0.001 0.000 0.302 98 V C -1.108 175.018 176.094 0.053 0.000 1.035 98 V CA -0.458 61.871 62.300 0.049 0.000 0.873 98 V CB 1.975 33.817 31.823 0.032 0.000 0.992 98 V HN 0.716 nan 8.190 nan 0.000 0.428 99 D N 4.748 125.185 120.400 0.062 0.000 2.787 99 D HA 0.578 5.218 4.640 -0.001 0.000 0.246 99 D C -1.906 174.412 176.300 0.029 0.000 1.150 99 D CA -1.440 52.593 54.000 0.054 0.000 0.864 99 D CB 3.285 44.135 40.800 0.083 0.000 1.481 99 D HN 0.298 nan 8.370 nan 0.000 0.509 100 P HA 0.094 nan 4.420 nan 0.000 0.245 100 P C 0.889 178.140 177.300 -0.082 0.000 1.203 100 P CA 0.261 63.340 63.100 -0.033 0.000 0.792 100 P CB 0.753 32.428 31.700 -0.040 0.000 0.997 101 L N -0.334 120.847 121.223 -0.071 0.000 2.388 101 L HA 0.213 4.553 4.340 -0.001 0.000 0.209 101 L C 1.691 178.517 176.870 -0.073 0.000 1.061 101 L CA -0.040 54.711 54.840 -0.147 0.000 0.834 101 L CB -0.297 41.702 42.059 -0.100 0.000 1.029 101 L HN -0.119 nan 8.230 nan 0.000 0.473 102 I N -1.228 119.373 120.570 0.052 0.000 3.004 102 I HA 0.326 4.495 4.170 -0.001 0.000 0.287 102 I C 0.381 176.567 176.117 0.114 0.000 1.144 102 I CA -0.152 61.233 61.300 0.142 0.000 1.353 102 I CB 1.036 39.123 38.000 0.145 0.000 1.417 102 I HN 0.079 nan 8.210 nan 0.000 0.602 103 S N 3.793 119.581 115.700 0.146 0.000 2.705 103 S HA 0.553 5.023 4.470 -0.001 0.000 0.280 103 S C -0.232 174.400 174.600 0.053 0.000 1.174 103 S CA -0.966 57.298 58.200 0.107 0.000 0.823 103 S CB 1.570 64.854 63.200 0.139 0.000 1.162 103 S HN 0.723 nan 8.310 nan 0.000 0.487 104 L N 0.825 122.070 121.223 0.037 0.000 2.808 104 L HA 0.501 4.840 4.340 -0.001 0.000 0.246 104 L C 0.513 177.386 176.870 0.005 0.000 1.153 104 L CA -0.010 54.828 54.840 -0.004 0.000 0.956 104 L CB 0.754 42.816 42.059 0.004 0.000 1.270 104 L HN 0.728 nan 8.230 nan 0.000 0.528 105 S N -0.340 115.380 115.700 0.032 0.000 2.548 105 S HA 0.675 5.145 4.470 -0.001 0.000 0.278 105 S C -0.245 174.386 174.600 0.052 0.000 1.150 105 S CA 0.233 58.450 58.200 0.029 0.000 0.907 105 S CB 1.475 64.692 63.200 0.028 0.000 1.108 105 S HN 0.500 nan 8.310 nan 0.000 0.459 106 G N 4.247 113.067 108.800 0.034 0.000 2.587 106 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.212 106 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.212 106 G C 0.549 175.464 174.900 0.024 0.000 1.327 106 G CA 0.523 45.645 45.100 0.037 0.000 0.898 106 G HN 1.122 nan 8.290 nan 0.000 0.551 107 E N -0.667 119.521 120.200 -0.019 0.000 2.160 107 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 107 E C 1.719 178.207 176.600 -0.186 0.000 0.991 107 E CA 1.973 58.276 56.400 -0.162 0.000 0.810 107 E CB -0.176 29.336 29.700 -0.313 0.000 0.742 107 E HN 0.669 nan 8.360 nan 0.000 0.466 108 Y N 1.537 121.916 120.300 0.131 0.000 2.470 108 Y HA 0.208 4.758 4.550 -0.000 0.000 0.284 108 Y C 1.045 177.075 175.900 0.217 0.000 1.188 108 Y CA -0.135 58.091 58.100 0.210 0.000 1.269 108 Y CB 0.473 38.999 38.460 0.110 0.000 1.094 108 Y HN -0.083 nan 8.280 nan 0.000 0.518 109 S N 1.448 117.247 115.700 0.165 0.000 2.549 109 S HA 0.090 4.560 4.470 -0.001 0.000 0.283 109 S C 1.196 175.720 174.600 -0.128 0.000 1.320 109 S CA -0.402 57.814 58.200 0.027 0.000 1.058 109 S CB 0.170 63.355 63.200 -0.025 0.000 0.882 109 S HN 0.510 nan 8.310 nan 0.000 0.498 110 I N 3.087 123.552 120.570 -0.175 0.000 3.956 110 I HA 0.366 4.535 4.170 -0.001 0.000 0.333 110 I C -0.196 175.730 176.117 -0.318 0.000 1.302 110 I CA -0.524 60.581 61.300 -0.326 0.000 1.122 110 I CB 0.040 37.872 38.000 -0.279 0.000 1.013 110 I HN 0.366 nan 8.210 nan 0.000 0.405 111 I N 3.774 124.201 120.570 -0.239 0.000 2.752 111 I HA 0.080 4.250 4.170 -0.001 0.000 0.289 111 I C 1.590 177.605 176.117 -0.170 0.000 1.197 111 I CA 1.390 62.576 61.300 -0.190 0.000 1.432 111 I CB -0.447 37.480 38.000 -0.122 0.000 1.359 111 I HN 0.616 nan 8.210 nan 0.000 0.571 112 G N 6.068 114.783 108.800 -0.141 0.000 2.179 112 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.260 112 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.260 112 G C 0.640 175.468 174.900 -0.119 0.000 0.977 112 G CA -0.022 45.015 45.100 -0.106 0.000 0.641 112 G HN 0.604 nan 8.290 nan 0.000 0.533 113 R N -0.611 119.779 120.500 -0.183 0.000 2.730 113 R HA 0.724 5.064 4.340 -0.001 0.000 0.228 113 R C -0.461 175.770 176.300 -0.115 0.000 1.312 113 R CA -0.237 55.751 56.100 -0.187 0.000 1.093 113 R CB 0.566 30.653 30.300 -0.355 0.000 1.583 113 R HN 0.124 nan 8.270 nan 0.000 0.535 114 T N 1.178 115.691 114.554 -0.068 0.000 2.824 114 T HA 0.335 4.685 4.350 -0.001 0.000 0.282 114 T C -0.759 173.933 174.700 -0.014 0.000 0.993 114 T CA -0.607 61.476 62.100 -0.029 0.000 0.967 114 T CB 1.496 70.360 68.868 -0.006 0.000 0.960 114 T HN 0.253 nan 8.240 nan 0.000 0.441 115 M N 4.084 123.670 119.600 -0.022 0.000 2.233 115 M HA 0.574 5.054 4.480 -0.001 0.000 0.355 115 M C -1.291 174.970 176.300 -0.064 0.000 1.191 115 M CA -0.234 55.037 55.300 -0.047 0.000 1.101 115 M CB 0.592 33.198 32.600 0.010 0.000 1.592 115 M HN 0.369 nan 8.290 nan 0.000 0.461 116 V N 5.172 125.033 119.914 -0.088 0.000 2.656 116 V HA 0.654 4.774 4.120 -0.001 0.000 0.307 116 V C -1.154 174.928 176.094 -0.019 0.000 1.051 116 V CA -0.948 61.269 62.300 -0.139 0.000 0.893 116 V CB 1.903 33.498 31.823 -0.380 0.000 0.999 116 V HN 0.655 nan 8.190 nan 0.000 0.426 117 V N 4.390 124.300 119.914 -0.007 0.000 2.513 117 V HA 0.602 4.722 4.120 -0.001 0.000 0.299 117 V C -0.520 175.541 176.094 -0.056 0.000 1.035 117 V CA -0.216 62.147 62.300 0.106 0.000 0.889 117 V CB 1.515 33.419 31.823 0.134 0.000 0.988 117 V HN 0.923 nan 8.190 nan 0.000 0.440 118 H N 3.409 122.575 119.070 0.160 0.000 2.615 118 H HA 0.334 4.890 4.556 -0.001 0.000 0.346 118 H C 0.484 175.965 175.328 0.256 0.000 1.200 118 H CA -0.206 55.953 56.048 0.184 0.000 1.264 118 H CB 2.127 32.018 29.762 0.215 0.000 1.699 118 H HN 0.809 nan 8.280 nan 0.000 0.567 119 E N 0.796 121.198 120.200 0.337 0.000 2.152 119 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 119 E C -0.303 176.440 176.600 0.239 0.000 0.983 119 E CA 1.020 57.593 56.400 0.288 0.000 0.818 119 E CB 0.439 30.245 29.700 0.177 0.000 0.758 119 E HN 0.374 nan 8.360 nan 0.000 0.467 120 K N 0.207 120.704 120.400 0.163 0.000 2.395 120 K HA 0.395 4.714 4.320 -0.001 0.000 0.245 120 K C -2.720 173.877 176.600 -0.006 0.000 1.017 120 K CA -2.429 53.867 56.287 0.016 0.000 0.852 120 K CB 1.817 34.339 32.500 0.038 0.000 1.311 120 K HN -0.178 nan 8.250 nan 0.000 0.452 121 P HA -0.060 nan 4.420 nan 0.000 0.269 121 P C -1.035 176.293 177.300 0.047 0.000 1.209 121 P CA -0.003 63.086 63.100 -0.017 0.000 0.776 121 P CB 0.406 32.086 31.700 -0.033 0.000 0.876 122 D N 1.699 122.157 120.400 0.098 0.000 2.312 122 D HA 0.006 4.646 4.640 -0.001 0.000 0.252 122 D C 0.419 176.797 176.300 0.131 0.000 1.150 122 D CA -0.191 53.906 54.000 0.162 0.000 0.870 122 D CB 0.503 41.484 40.800 0.301 0.000 1.153 122 D HN 0.310 nan 8.370 nan 0.000 0.457 123 D N 3.821 124.289 120.400 0.113 0.000 2.336 123 D HA -0.059 4.581 4.640 -0.001 0.000 0.229 123 D C 1.147 177.509 176.300 0.103 0.000 1.061 123 D CA -0.075 53.975 54.000 0.084 0.000 0.875 123 D CB -0.534 40.298 40.800 0.053 0.000 0.904 123 D HN 0.559 nan 8.370 nan 0.000 0.525 124 L N -1.469 119.853 121.223 0.165 0.000 4.089 124 L HA -0.218 4.121 4.340 -0.001 0.000 0.408 124 L C 1.303 178.204 176.870 0.052 0.000 1.184 124 L CA 0.151 55.042 54.840 0.086 0.000 0.947 124 L CB -2.224 39.854 42.059 0.033 0.000 2.066 124 L HN 0.412 nan 8.230 nan 0.000 0.851 125 G N -0.191 108.718 108.800 0.181 0.000 2.148 125 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.254 125 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.254 125 G C 0.657 175.586 174.900 0.048 0.000 0.981 125 G CA 0.594 45.771 45.100 0.129 0.000 0.670 125 G HN 0.550 nan 8.290 nan 0.000 0.528 126 R N -0.106 120.418 120.500 0.041 0.000 2.509 126 R HA 0.322 4.661 4.340 -0.001 0.000 0.300 126 R C 2.327 178.638 176.300 0.018 0.000 0.985 126 R CA 0.443 56.554 56.100 0.019 0.000 1.092 126 R CB 0.364 30.672 30.300 0.013 0.000 1.237 126 R HN 0.271 nan 8.270 nan 0.000 0.546 127 G N 0.020 108.833 108.800 0.022 0.000 2.572 127 G HA2 0.033 3.993 3.960 -0.001 0.000 0.216 127 G HA3 0.033 3.993 3.960 -0.001 0.000 0.216 127 G C 1.057 175.961 174.900 0.008 0.000 1.133 127 G CA 0.643 45.751 45.100 0.014 0.000 0.791 127 G HN 0.424 nan 8.290 nan 0.000 0.538 128 G N -0.128 108.675 108.800 0.006 0.000 2.157 128 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.248 128 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.248 128 G C 0.190 175.091 174.900 0.000 0.000 0.979 128 G CA 0.440 45.542 45.100 0.003 0.000 0.650 128 G HN 1.004 nan 8.290 nan 0.000 0.529 129 N N -0.465 118.234 118.700 -0.001 0.000 2.525 129 N HA 0.489 5.229 4.740 -0.001 0.000 0.288 129 N C 0.796 176.302 175.510 -0.007 0.000 1.242 129 N CA -0.436 52.611 53.050 -0.004 0.000 0.905 129 N CB 0.882 39.366 38.487 -0.004 0.000 1.258 129 N HN 0.119 nan 8.380 nan 0.000 0.551 130 E N -0.443 119.752 120.200 -0.009 0.000 2.110 130 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 130 E C 0.841 177.427 176.600 -0.022 0.000 0.988 130 E CA 1.177 57.570 56.400 -0.012 0.000 0.804 130 E CB 0.093 29.786 29.700 -0.011 0.000 0.745 130 E HN 0.677 nan 8.360 nan 0.000 0.458 131 E N 0.363 120.547 120.200 -0.027 0.000 2.118 131 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 131 E C 1.936 178.495 176.600 -0.069 0.000 0.992 131 E CA 1.365 57.737 56.400 -0.048 0.000 0.804 131 E CB -0.424 29.253 29.700 -0.037 0.000 0.741 131 E HN 0.122 nan 8.360 nan 0.000 0.458 132 S N -0.987 114.690 115.700 -0.040 0.000 2.383 132 S HA -0.187 4.283 4.470 -0.001 0.000 0.229 132 S C 1.979 176.575 174.600 -0.006 0.000 1.030 132 S CA 2.081 60.266 58.200 -0.025 0.000 1.002 132 S CB -0.760 62.446 63.200 0.010 0.000 0.829 132 S HN 0.620 nan 8.310 nan 0.000 0.467 133 T N -1.694 112.858 114.554 -0.005 0.000 3.118 133 T HA 0.164 4.514 4.350 -0.001 0.000 0.260 133 T C 1.387 176.100 174.700 0.022 0.000 1.139 133 T CA 0.605 62.715 62.100 0.017 0.000 1.085 133 T CB -0.107 68.763 68.868 0.004 0.000 0.934 133 T HN 0.463 nan 8.240 nan 0.000 0.518 134 K N 0.657 121.024 120.400 -0.055 0.000 2.286 134 K HA 0.136 4.456 4.320 -0.001 0.000 0.203 134 K C 2.132 178.510 176.600 -0.370 0.000 1.078 134 K CA 1.105 57.330 56.287 -0.103 0.000 0.957 134 K CB 0.446 32.874 32.500 -0.120 0.000 1.018 134 K HN 0.458 nan 8.250 nan 0.000 0.484 135 T N -3.539 110.715 114.554 -0.501 0.000 3.058 135 T HA 0.232 4.582 4.350 -0.001 0.000 0.278 135 T C 1.216 175.487 174.700 -0.715 0.000 0.974 135 T CA 0.399 62.101 62.100 -0.663 0.000 0.893 135 T CB 1.046 69.715 68.868 -0.333 0.000 1.138 135 T HN 0.307 nan 8.240 nan 0.000 0.529 136 G N 2.727 111.147 108.800 -0.633 0.000 2.155 136 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.257 136 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.257 136 G C 0.432 175.288 174.900 -0.073 0.000 0.983 136 G CA 0.160 45.136 45.100 -0.207 0.000 0.676 136 G HN 0.670 nan 8.290 nan 0.000 0.528 137 N N -2.154 116.488 118.700 -0.096 0.000 2.725 137 N HA -0.283 4.456 4.740 -0.001 0.000 0.249 137 N C 1.477 176.977 175.510 -0.017 0.000 1.103 137 N CA 1.464 54.490 53.050 -0.040 0.000 0.707 137 N CB -1.333 37.146 38.487 -0.013 0.000 1.043 137 N HN 1.527 nan 8.380 nan 0.000 0.553 138 A N -0.035 122.756 122.820 -0.049 0.000 2.168 138 A HA 0.388 4.707 4.320 -0.001 0.000 0.215 138 A C 1.593 179.220 177.584 0.071 0.000 1.152 138 A CA 1.886 53.910 52.037 -0.022 0.000 0.716 138 A CB -0.213 18.689 19.000 -0.164 0.000 0.794 138 A HN 1.188 nan 8.150 nan 0.000 0.465 139 G N -0.534 108.315 108.800 0.081 0.000 2.553 139 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.242 139 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.242 139 G C 0.383 175.461 174.900 0.296 0.000 1.277 139 G CA 0.407 45.600 45.100 0.155 0.000 0.910 139 G HN 1.765 nan 8.290 nan 0.000 0.576 140 S N -0.214 115.618 115.700 0.220 0.000 2.589 140 S HA 0.527 4.996 4.470 -0.001 0.000 0.265 140 S C 0.471 175.178 174.600 0.177 0.000 1.342 140 S CA 0.444 58.752 58.200 0.180 0.000 1.005 140 S CB 0.884 64.147 63.200 0.104 0.000 0.909 140 S HN 0.814 nan 8.310 nan 0.000 0.555 141 R N 1.632 122.151 120.500 0.033 0.000 2.204 141 R HA 0.343 4.682 4.340 -0.001 0.000 0.341 141 R C 0.492 176.738 176.300 -0.090 0.000 1.035 141 R CA -0.312 55.693 56.100 -0.158 0.000 0.887 141 R CB 0.377 30.569 30.300 -0.180 0.000 1.114 141 R HN 0.647 nan 8.270 nan 0.000 0.473 142 L N 1.370 122.544 121.223 -0.082 0.000 2.209 142 L HA 0.190 4.529 4.340 -0.001 0.000 0.207 142 L C 0.815 177.652 176.870 -0.055 0.000 1.094 142 L CA 0.585 55.399 54.840 -0.042 0.000 0.790 142 L CB 0.061 42.104 42.059 -0.026 0.000 0.932 142 L HN 0.623 nan 8.230 nan 0.000 0.447 143 A N -1.059 121.715 122.820 -0.076 0.000 2.605 143 A HA 0.598 4.917 4.320 -0.001 0.000 0.294 143 A C -1.194 176.349 177.584 -0.069 0.000 1.062 143 A CA -0.553 51.449 52.037 -0.058 0.000 0.682 143 A CB 1.207 20.183 19.000 -0.040 0.000 1.278 143 A HN 0.223 nan 8.150 nan 0.000 0.410 144 C N -0.763 118.506 119.300 -0.053 0.000 3.321 144 C HA 1.060 5.520 4.460 -0.001 0.000 0.329 144 C C 0.067 175.041 174.990 -0.027 0.000 1.394 144 C CA 0.008 58.994 59.018 -0.054 0.000 1.291 144 C CB 1.220 28.902 27.740 -0.096 0.000 1.606 144 C HN 2.530 nan 8.230 nan 0.000 0.463 145 G N -0.002 108.788 108.800 -0.017 0.000 2.673 145 G HA2 0.618 4.577 3.960 -0.001 0.000 0.292 145 G HA3 0.618 4.577 3.960 -0.001 0.000 0.292 145 G C -1.627 173.268 174.900 -0.008 0.000 1.450 145 G CA -0.473 44.624 45.100 -0.006 0.000 0.837 145 G HN 1.317 nan 8.290 nan 0.000 0.505 146 V N 1.271 121.179 119.914 -0.010 0.000 2.583 146 V HA 0.298 4.418 4.120 -0.001 0.000 0.287 146 V C 0.548 176.625 176.094 -0.027 0.000 1.051 146 V CA -0.298 61.989 62.300 -0.023 0.000 1.010 146 V CB 1.228 33.039 31.823 -0.020 0.000 0.988 146 V HN 0.534 nan 8.190 nan 0.000 0.478 147 I N 4.316 124.845 120.570 -0.068 0.000 2.379 147 I HA 0.459 4.629 4.170 -0.001 0.000 0.290 147 I C 0.947 177.010 176.117 -0.090 0.000 1.063 147 I CA 0.528 61.766 61.300 -0.103 0.000 1.351 147 I CB 0.697 38.531 38.000 -0.277 0.000 1.410 147 I HN 0.747 nan 8.210 nan 0.000 0.505 148 G N 6.418 115.195 108.800 -0.039 0.000 2.511 148 G HA2 0.677 4.637 3.960 -0.001 0.000 0.318 148 G HA3 0.677 4.637 3.960 -0.001 0.000 0.318 148 G C -0.477 174.420 174.900 -0.006 0.000 1.210 148 G CA -0.841 44.245 45.100 -0.023 0.000 0.969 148 G HN 0.471 nan 8.290 nan 0.000 0.484 149 I N 1.207 121.774 120.570 -0.005 0.000 2.618 149 I HA 0.325 4.495 4.170 -0.001 0.000 0.284 149 I C 0.905 177.042 176.117 0.034 0.000 1.146 149 I CA 0.104 61.410 61.300 0.011 0.000 1.425 149 I CB 1.048 39.050 38.000 0.003 0.000 1.383 149 I HN 0.476 nan 8.210 nan 0.000 0.562 150 A N 7.103 129.956 122.820 0.055 0.000 2.337 150 A HA 0.499 4.819 4.320 -0.001 0.000 0.331 150 A C -0.072 177.545 177.584 0.055 0.000 1.137 150 A CA -0.770 51.308 52.037 0.069 0.000 0.807 150 A CB 1.147 20.214 19.000 0.112 0.000 1.250 150 A HN 0.747 nan 8.150 nan 0.000 0.468 151 K N 0.000 120.429 120.400 0.049 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.309 56.287 0.037 0.000 0.838 151 K CB 0.000 32.519 32.500 0.031 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543