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 7paz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTI HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA SAK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 2 N N 1.398 120.055 118.700 -0.071 0.000 2.370 2 N HA 0.604 5.344 4.740 -0.001 0.000 0.303 2 N C -1.605 173.846 175.510 -0.097 0.000 1.103 2 N CA -0.391 52.607 53.050 -0.087 0.000 0.848 2 N CB 1.344 39.787 38.487 -0.073 0.000 1.235 2 N HN 0.443 nan 8.380 nan 0.000 0.496 3 I N 0.935 121.426 120.570 -0.132 0.000 2.447 3 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 3 I C -0.156 175.856 176.117 -0.175 0.000 1.023 3 I CA -0.612 60.601 61.300 -0.145 0.000 1.083 3 I CB 1.919 39.820 38.000 -0.165 0.000 1.245 3 I HN 0.480 nan 8.210 nan 0.000 0.434 4 E N 5.798 125.922 120.200 -0.126 0.000 2.227 4 E HA 0.598 4.947 4.350 -0.001 0.000 0.282 4 E C -1.486 175.048 176.600 -0.109 0.000 1.015 4 E CA -0.554 55.790 56.400 -0.092 0.000 0.823 4 E CB 1.325 31.021 29.700 -0.007 0.000 1.081 4 E HN 0.413 nan 8.360 nan 0.000 0.396 5 V N 5.032 124.889 119.914 -0.095 0.000 2.487 5 V HA 0.282 4.401 4.120 -0.001 0.000 0.298 5 V C -0.579 175.674 176.094 0.266 0.000 1.028 5 V CA -0.737 61.554 62.300 -0.015 0.000 0.860 5 V CB 1.475 33.175 31.823 -0.204 0.000 0.991 5 V HN 0.737 nan 8.190 nan 0.000 0.427 6 H N 4.370 123.489 119.070 0.082 0.000 2.463 6 H HA 0.568 5.123 4.556 -0.001 0.000 0.332 6 H C -0.577 174.773 175.328 0.037 0.000 1.127 6 H CA -0.885 55.204 56.048 0.069 0.000 1.238 6 H CB 1.786 31.564 29.762 0.027 0.000 1.478 6 H HN 0.490 nan 8.280 nan 0.000 0.499 7 M N 4.281 123.925 119.600 0.074 0.000 2.129 7 M HA 0.320 4.800 4.480 -0.001 0.000 0.348 7 M C -1.191 174.949 176.300 -0.266 0.000 1.116 7 M CA -0.321 54.820 55.300 -0.265 0.000 1.022 7 M CB 0.912 33.316 32.600 -0.327 0.000 1.599 7 M HN 0.263 nan 8.290 nan 0.000 0.449 8 L N 1.963 122.975 121.223 -0.352 0.000 2.393 8 L HA 0.526 4.866 4.340 -0.001 0.000 0.260 8 L C 0.682 177.455 176.870 -0.162 0.000 1.002 8 L CA -0.877 53.869 54.840 -0.156 0.000 0.818 8 L CB 1.618 43.649 42.059 -0.047 0.000 1.369 8 L HN 0.512 nan 8.230 nan 0.000 0.412 9 N N 0.071 118.789 118.700 0.030 0.000 2.244 9 N HA -0.030 4.709 4.740 -0.001 0.000 0.183 9 N C 0.095 175.582 175.510 -0.039 0.000 1.016 9 N CA 1.111 54.171 53.050 0.016 0.000 0.866 9 N CB 0.078 38.586 38.487 0.035 0.000 0.980 9 N HN 0.311 nan 8.380 nan 0.000 0.430 10 K N 0.087 120.471 120.400 -0.026 0.000 2.535 10 K HA 0.603 4.923 4.320 -0.001 0.000 0.250 10 K C -0.562 176.031 176.600 -0.013 0.000 0.948 10 K CA -0.436 55.839 56.287 -0.020 0.000 0.796 10 K CB 1.808 34.303 32.500 -0.008 0.000 1.216 10 K HN 0.154 nan 8.250 nan 0.000 0.432 11 G N 0.511 109.304 108.800 -0.012 0.000 2.788 11 G HA2 0.546 4.505 3.960 -0.001 0.000 0.293 11 G HA3 0.546 4.505 3.960 -0.001 0.000 0.293 11 G C 0.280 175.183 174.900 0.005 0.000 1.392 11 G CA -0.056 45.044 45.100 -0.001 0.000 0.810 11 G HN 0.419 nan 8.290 nan 0.000 0.508 12 A N -0.662 122.163 122.820 0.010 0.000 1.986 12 A HA -0.016 4.304 4.320 -0.001 0.000 0.220 12 A C 1.690 179.281 177.584 0.013 0.000 1.171 12 A CA 2.044 54.088 52.037 0.011 0.000 0.640 12 A CB -0.240 18.768 19.000 0.013 0.000 0.811 12 A HN 0.452 nan 8.150 nan 0.000 0.451 13 E N -1.001 119.209 120.200 0.017 0.000 2.465 13 E HA 0.343 4.693 4.350 -0.001 0.000 0.191 13 E C 1.006 177.614 176.600 0.013 0.000 1.053 13 E CA 0.704 57.116 56.400 0.020 0.000 0.869 13 E CB 0.117 29.837 29.700 0.034 0.000 0.977 13 E HN 0.691 nan 8.360 nan 0.000 0.483 14 G N 0.900 109.703 108.800 0.005 0.000 2.250 14 G HA2 0.050 4.009 3.960 -0.001 0.000 0.196 14 G HA3 0.050 4.009 3.960 -0.001 0.000 0.196 14 G C -1.020 173.872 174.900 -0.013 0.000 1.308 14 G CA -0.426 44.673 45.100 -0.001 0.000 1.207 14 G HN 0.316 nan 8.290 nan 0.000 0.505 15 A N -0.650 122.158 122.820 -0.020 0.000 2.303 15 A HA 0.770 5.089 4.320 -0.001 0.000 0.317 15 A C 0.751 178.294 177.584 -0.067 0.000 1.149 15 A CA 0.493 52.506 52.037 -0.041 0.000 0.822 15 A CB 0.362 19.341 19.000 -0.035 0.000 1.131 15 A HN 2.010 nan 8.150 nan 0.000 0.493 16 M N 0.150 119.674 119.600 -0.125 0.000 3.822 16 M HA -0.139 4.341 4.480 -0.001 0.000 0.160 16 M C -0.271 175.925 176.300 -0.172 0.000 1.492 16 M CA 0.698 55.874 55.300 -0.207 0.000 1.027 16 M CB -3.021 29.457 32.600 -0.204 0.000 1.327 16 M HN 1.436 nan 8.290 nan 0.000 0.389 17 V N -0.553 119.220 119.914 -0.236 0.000 3.078 17 V HA 0.882 5.001 4.120 -0.001 0.000 0.311 17 V C -0.496 175.439 176.094 -0.265 0.000 1.138 17 V CA -1.176 61.040 62.300 -0.141 0.000 1.007 17 V CB 2.840 34.644 31.823 -0.032 0.000 1.045 17 V HN 0.335 nan 8.190 nan 0.000 0.432 18 F N 0.725 120.690 119.950 0.025 0.000 2.415 18 F HA 0.650 5.176 4.527 -0.002 0.000 0.348 18 F C 0.592 176.424 175.800 0.053 0.000 1.119 18 F CA -0.096 57.946 58.000 0.070 0.000 1.069 18 F CB 1.542 40.622 39.000 0.134 0.000 1.124 18 F HN 0.594 nan 8.300 nan 0.000 0.472 19 E N 5.442 125.758 120.200 0.193 0.000 2.216 19 E HA 0.287 4.637 4.350 -0.001 0.000 0.260 19 E C -2.496 174.122 176.600 0.029 0.000 0.880 19 E CA -2.112 54.341 56.400 0.087 0.000 0.765 19 E CB 2.082 31.796 29.700 0.023 0.000 1.174 19 E HN 0.232 nan 8.360 nan 0.000 0.417 20 P HA 0.145 nan 4.420 nan 0.000 0.276 20 P C -0.406 176.966 177.300 0.119 0.000 1.252 20 P CA -0.229 62.905 63.100 0.056 0.000 0.802 20 P CB 1.449 33.163 31.700 0.024 0.000 1.035 21 A N 0.695 123.606 122.820 0.151 0.000 2.390 21 A HA 0.141 4.460 4.320 -0.001 0.000 0.232 21 A C -0.046 177.645 177.584 0.179 0.000 1.233 21 A CA 0.201 52.348 52.037 0.182 0.000 0.907 21 A CB -0.478 18.644 19.000 0.203 0.000 0.967 21 A HN 0.552 nan 8.150 nan 0.000 0.512 22 Y N 0.016 120.340 120.300 0.041 0.000 2.326 22 Y HA 0.653 5.203 4.550 -0.001 0.000 0.331 22 Y C -1.174 174.730 175.900 0.007 0.000 0.962 22 Y CA -1.585 56.530 58.100 0.026 0.000 1.167 22 Y CB 0.893 39.367 38.460 0.024 0.000 1.148 22 Y HN 0.073 nan 8.280 nan 0.000 0.463 23 I N 6.937 127.126 120.570 -0.636 0.000 2.418 23 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 23 I C -0.766 174.981 176.117 -0.617 0.000 1.008 23 I CA -0.790 60.229 61.300 -0.470 0.000 1.104 23 I CB 1.625 39.461 38.000 -0.273 0.000 1.264 23 I HN 0.459 nan 8.210 nan 0.000 0.438 24 K N 6.464 126.604 120.400 -0.433 0.000 2.240 24 K HA 0.867 5.186 4.320 -0.001 0.000 0.271 24 K C -1.181 175.327 176.600 -0.153 0.000 1.018 24 K CA -0.208 55.923 56.287 -0.260 0.000 0.874 24 K CB 1.459 33.913 32.500 -0.078 0.000 1.098 24 K HN 0.775 nan 8.250 nan 0.000 0.458 25 A N 3.997 126.743 122.820 -0.123 0.000 2.564 25 A HA 0.527 4.846 4.320 -0.001 0.000 0.288 25 A C -1.445 176.102 177.584 -0.062 0.000 1.164 25 A CA -1.024 50.952 52.037 -0.102 0.000 0.712 25 A CB 1.382 20.298 19.000 -0.140 0.000 1.303 25 A HN 0.868 nan 8.150 nan 0.000 0.418 26 N N -0.096 118.570 118.700 -0.056 0.000 2.362 26 N HA 0.621 5.360 4.740 -0.001 0.000 0.299 26 N C -3.001 172.486 175.510 -0.037 0.000 1.170 26 N CA -1.663 51.368 53.050 -0.033 0.000 0.825 26 N CB 1.893 40.365 38.487 -0.025 0.000 1.299 26 N HN 0.330 nan 8.380 nan 0.000 0.502 27 P HA 0.044 nan 4.420 nan 0.000 0.264 27 P C 0.671 177.954 177.300 -0.028 0.000 1.183 27 P CA 0.949 64.040 63.100 -0.015 0.000 0.763 27 P CB 0.471 32.174 31.700 0.005 0.000 0.807 28 G N 2.053 110.829 108.800 -0.038 0.000 2.268 28 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.240 28 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.240 28 G C 0.181 175.044 174.900 -0.063 0.000 1.010 28 G CA -0.183 44.890 45.100 -0.045 0.000 0.618 28 G HN 0.497 nan 8.290 nan 0.000 0.516 29 D N 1.589 121.945 120.400 -0.073 0.000 2.362 29 D HA 0.498 5.138 4.640 -0.001 0.000 0.238 29 D C 1.061 177.294 176.300 -0.112 0.000 1.212 29 D CA 1.336 55.283 54.000 -0.089 0.000 0.902 29 D CB 0.865 41.607 40.800 -0.096 0.000 1.180 29 D HN 0.591 nan 8.370 nan 0.000 0.445 30 T N -2.751 111.732 114.554 -0.119 0.000 2.887 30 T HA 0.633 4.982 4.350 -0.001 0.000 0.288 30 T C -0.401 174.200 174.700 -0.165 0.000 1.021 30 T CA -0.923 61.093 62.100 -0.141 0.000 1.000 30 T CB 1.309 70.099 68.868 -0.129 0.000 1.034 30 T HN 0.034 nan 8.240 nan 0.000 0.467 31 V N 2.238 122.039 119.914 -0.189 0.000 2.448 31 V HA 0.557 4.677 4.120 -0.001 0.000 0.295 31 V C -0.001 175.918 176.094 -0.291 0.000 1.025 31 V CA -0.742 61.386 62.300 -0.286 0.000 0.859 31 V CB 1.646 33.252 31.823 -0.362 0.000 0.988 31 V HN 1.133 nan 8.190 nan 0.000 0.431 32 T N 5.316 119.689 114.554 -0.302 0.000 2.770 32 T HA 0.612 4.961 4.350 -0.001 0.000 0.283 32 T C -0.612 173.981 174.700 -0.177 0.000 0.988 32 T CA -0.086 61.929 62.100 -0.142 0.000 0.957 32 T CB 0.488 69.318 68.868 -0.064 0.000 0.930 32 T HN 0.305 nan 8.240 nan 0.000 0.443 33 F N 3.160 123.188 119.950 0.131 0.000 2.391 33 F HA 0.512 5.039 4.527 0.001 0.000 0.359 33 F C 0.449 176.349 175.800 0.167 0.000 1.122 33 F CA -0.975 57.147 58.000 0.202 0.000 1.120 33 F CB 0.618 39.788 39.000 0.284 0.000 1.142 33 F HN 0.340 nan 8.300 nan 0.000 0.483 34 I N 6.169 126.902 120.570 0.271 0.000 2.382 34 I HA 0.272 4.441 4.170 -0.001 0.000 0.285 34 I C -2.331 173.838 176.117 0.086 0.000 1.007 34 I CA -2.221 59.156 61.300 0.128 0.000 1.142 34 I CB 1.938 39.931 38.000 -0.010 0.000 1.289 34 I HN 0.276 nan 8.210 nan 0.000 0.453 35 P HA 0.017 nan 4.420 nan 0.000 0.266 35 P C 0.971 178.293 177.300 0.036 0.000 1.586 35 P CA -0.061 63.096 63.100 0.096 0.000 1.088 35 P CB 0.839 32.624 31.700 0.142 0.000 1.584 36 V N 1.247 121.145 119.914 -0.028 0.000 2.490 36 V HA -0.081 4.038 4.120 -0.001 0.000 0.250 36 V C 0.358 176.459 176.094 0.012 0.000 1.061 36 V CA 1.693 63.956 62.300 -0.062 0.000 1.064 36 V CB -0.605 31.148 31.823 -0.117 0.000 0.670 36 V HN 0.188 nan 8.190 nan 0.000 0.461 37 D N 0.295 120.739 120.400 0.074 0.000 2.185 37 D HA 0.474 5.113 4.640 -0.001 0.000 0.247 37 D C -0.375 175.999 176.300 0.123 0.000 1.027 37 D CA -0.417 53.644 54.000 0.100 0.000 0.861 37 D CB 1.844 42.727 40.800 0.138 0.000 1.202 37 D HN 0.418 nan 8.370 nan 0.000 0.453 38 K N -0.476 119.939 120.400 0.024 0.000 2.107 38 K HA 0.566 4.885 4.320 -0.001 0.000 0.251 38 K C 0.929 177.422 176.600 -0.179 0.000 1.012 38 K CA -0.555 55.717 56.287 -0.026 0.000 0.920 38 K CB 0.620 33.106 32.500 -0.023 0.000 1.033 38 K HN 0.561 nan 8.250 nan 0.000 0.478 39 G N 1.220 109.919 108.800 -0.169 0.000 2.207 39 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 39 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 39 G C -0.771 173.932 174.900 -0.328 0.000 1.053 39 G CA -0.489 44.471 45.100 -0.233 0.000 0.764 39 G HN 0.545 nan 8.290 nan 0.000 0.495 40 H N -0.315 118.798 119.070 0.071 0.000 2.980 40 H HA 0.690 5.245 4.556 -0.002 0.000 0.367 40 H C 0.179 175.531 175.328 0.040 0.000 1.206 40 H CA -0.078 56.011 56.048 0.069 0.000 1.126 40 H CB 2.260 32.038 29.762 0.026 0.000 1.838 40 H HN 0.520 nan 8.280 nan 0.000 0.552 41 N N -0.195 118.614 118.700 0.182 0.000 3.344 41 N HA 0.408 5.148 4.740 -0.001 0.000 0.296 41 N C -1.707 173.866 175.510 0.106 0.000 1.571 41 N CA -0.599 52.507 53.050 0.093 0.000 0.844 41 N CB 2.095 40.593 38.487 0.017 0.000 1.718 41 N HN 0.343 nan 8.380 nan 0.000 0.589 42 V N -0.811 119.086 119.914 -0.029 0.000 2.760 42 V HA 0.639 4.758 4.120 -0.001 0.000 0.309 42 V C -1.374 174.592 176.094 -0.213 0.000 1.077 42 V CA -0.379 61.853 62.300 -0.114 0.000 0.910 42 V CB 1.572 33.148 31.823 -0.412 0.000 1.008 42 V HN 0.893 nan 8.190 nan 0.000 0.424 43 E N 3.249 123.299 120.200 -0.250 0.000 2.352 43 E HA 0.522 4.872 4.350 -0.001 0.000 0.280 43 E C -0.958 175.310 176.600 -0.553 0.000 0.930 43 E CA -0.516 55.651 56.400 -0.388 0.000 0.765 43 E CB 2.291 31.825 29.700 -0.277 0.000 1.219 43 E HN 0.831 nan 8.360 nan 0.000 0.434 44 S N 3.688 118.846 115.700 -0.904 0.000 2.565 44 S HA 0.410 4.880 4.470 -0.001 0.000 0.276 44 S C 0.409 174.753 174.600 -0.427 0.000 1.326 44 S CA -0.634 57.117 58.200 -0.748 0.000 1.045 44 S CB 0.441 63.032 63.200 -1.015 0.000 0.918 44 S HN 0.430 nan 8.310 nan 0.000 0.505 45 I N 1.829 122.214 120.570 -0.307 0.000 2.428 45 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 45 I C 1.050 177.060 176.117 -0.180 0.000 1.019 45 I CA -0.692 60.455 61.300 -0.255 0.000 1.351 45 I CB 0.738 38.594 38.000 -0.240 0.000 1.412 45 I HN 0.872 nan 8.210 nan 0.000 0.513 46 K N 3.200 123.512 120.400 -0.148 0.000 2.448 46 K HA 0.020 4.339 4.320 -0.001 0.000 0.278 46 K C 0.574 177.126 176.600 -0.079 0.000 1.009 46 K CA 0.435 56.659 56.287 -0.105 0.000 0.995 46 K CB -0.110 32.342 32.500 -0.080 0.000 0.917 46 K HN 0.892 nan 8.250 nan 0.000 0.481 47 D N -0.027 120.329 120.400 -0.074 0.000 3.079 47 D HA -0.169 4.470 4.640 -0.001 0.000 0.214 47 D C 0.227 176.488 176.300 -0.066 0.000 1.145 47 D CA 1.968 55.932 54.000 -0.060 0.000 0.958 47 D CB -1.243 39.533 40.800 -0.040 0.000 1.117 47 D HN 0.672 nan 8.370 nan 0.000 0.416 48 M N 0.461 120.011 119.600 -0.084 0.000 2.809 48 M HA 0.300 4.779 4.480 -0.001 0.000 0.388 48 M C 0.045 176.274 176.300 -0.118 0.000 1.248 48 M CA -0.333 54.921 55.300 -0.077 0.000 0.885 48 M CB 0.492 33.065 32.600 -0.045 0.000 1.386 48 M HN 0.199 nan 8.290 nan 0.000 0.509 49 I N -2.989 117.473 120.570 -0.180 0.000 2.892 49 I HA 0.788 4.957 4.170 -0.001 0.000 0.306 49 I C -2.658 173.246 176.117 -0.354 0.000 1.078 49 I CA -2.313 58.771 61.300 -0.360 0.000 1.032 49 I CB 1.854 39.688 38.000 -0.276 0.000 1.229 49 I HN -0.143 nan 8.210 nan 0.000 0.435 50 P HA 0.072 nan 4.420 nan 0.000 0.277 50 P C 0.619 177.827 177.300 -0.152 0.000 1.276 50 P CA -0.049 62.881 63.100 -0.283 0.000 0.788 50 P CB 0.355 31.885 31.700 -0.282 0.000 1.114 51 E N 0.347 120.495 120.200 -0.087 0.000 2.517 51 E HA -0.288 4.062 4.350 -0.001 0.000 0.251 51 E C 1.208 177.791 176.600 -0.028 0.000 0.990 51 E CA 2.591 58.965 56.400 -0.043 0.000 1.133 51 E CB -1.729 27.958 29.700 -0.022 0.000 1.088 51 E HN 0.620 nan 8.360 nan 0.000 0.516 52 G N 0.583 109.378 108.800 -0.009 0.000 3.774 52 G HA2 0.537 4.496 3.960 -0.001 0.000 0.287 52 G HA3 0.537 4.496 3.960 -0.001 0.000 0.287 52 G C 0.166 175.087 174.900 0.036 0.000 1.030 52 G CA 0.144 45.250 45.100 0.011 0.000 0.824 52 G HN 0.619 nan 8.290 nan 0.000 0.518 53 A N 0.156 122.997 122.820 0.036 0.000 2.386 53 A HA 0.614 4.934 4.320 -0.001 0.000 0.248 53 A C 0.061 177.716 177.584 0.119 0.000 1.082 53 A CA -0.137 51.972 52.037 0.120 0.000 0.789 53 A CB 0.689 19.804 19.000 0.191 0.000 1.025 53 A HN 0.302 nan 8.150 nan 0.000 0.490 54 E N 0.108 120.409 120.200 0.170 0.000 2.283 54 E HA 0.397 4.746 4.350 -0.001 0.000 0.271 54 E C 0.196 176.934 176.600 0.231 0.000 1.031 54 E CA -0.402 56.091 56.400 0.155 0.000 0.868 54 E CB 0.844 30.627 29.700 0.138 0.000 1.094 54 E HN 0.616 nan 8.360 nan 0.000 0.401 55 K N 2.081 122.557 120.400 0.127 0.000 2.168 55 K HA 0.373 4.692 4.320 -0.001 0.000 0.258 55 K C -0.938 175.755 176.600 0.155 0.000 1.010 55 K CA -0.312 56.001 56.287 0.043 0.000 0.929 55 K CB 0.467 32.928 32.500 -0.064 0.000 0.998 55 K HN 0.400 nan 8.250 nan 0.000 0.479 56 F N -1.440 118.505 119.950 -0.009 0.000 2.645 56 F HA 0.596 5.122 4.527 -0.002 0.000 0.310 56 F C -1.448 174.265 175.800 -0.144 0.000 1.102 56 F CA -1.196 56.783 58.000 -0.034 0.000 0.952 56 F CB 1.622 40.650 39.000 0.047 0.000 1.326 56 F HN 0.604 nan 8.300 nan 0.000 0.456 57 K N 1.468 121.857 120.400 -0.017 0.000 2.588 57 K HA 0.557 4.877 4.320 -0.001 0.000 0.250 57 K C -1.222 175.221 176.600 -0.261 0.000 0.972 57 K CA -0.388 55.795 56.287 -0.173 0.000 0.821 57 K CB 2.013 34.434 32.500 -0.132 0.000 1.249 57 K HN 1.078 nan 8.250 nan 0.000 0.442 58 S N 2.898 118.361 115.700 -0.395 0.000 2.707 58 S HA 0.484 4.953 4.470 -0.001 0.000 0.276 58 S C -0.359 174.163 174.600 -0.129 0.000 1.179 58 S CA -0.715 57.254 58.200 -0.386 0.000 0.992 58 S CB 0.838 63.743 63.200 -0.491 0.000 1.030 58 S HN 0.594 nan 8.310 nan 0.000 0.554 59 K N 0.679 121.058 120.400 -0.035 0.000 2.118 59 K HA 0.388 4.708 4.320 -0.001 0.000 0.264 59 K C -0.218 176.390 176.600 0.013 0.000 1.000 59 K CA -0.447 55.840 56.287 -0.000 0.000 0.929 59 K CB 0.638 33.156 32.500 0.029 0.000 1.021 59 K HN 0.580 nan 8.250 nan 0.000 0.463 60 I N 3.074 123.648 120.570 0.007 0.000 2.710 60 I HA -0.187 3.982 4.170 -0.001 0.000 0.286 60 I C 0.579 176.716 176.117 0.033 0.000 1.181 60 I CA 0.430 61.740 61.300 0.016 0.000 1.430 60 I CB 0.014 38.011 38.000 -0.006 0.000 1.367 60 I HN 0.743 nan 8.210 nan 0.000 0.577 61 N N 2.182 120.915 118.700 0.054 0.000 2.900 61 N HA -0.215 4.525 4.740 -0.001 0.000 0.240 61 N C -0.017 175.536 175.510 0.072 0.000 0.953 61 N CA 1.461 54.546 53.050 0.059 0.000 0.950 61 N CB -1.197 37.308 38.487 0.031 0.000 1.102 61 N HN 0.869 nan 8.380 nan 0.000 0.593 62 E N 0.220 120.472 120.200 0.086 0.000 2.277 62 E HA 0.503 4.853 4.350 -0.001 0.000 0.274 62 E C -0.381 176.312 176.600 0.155 0.000 1.022 62 E CA -0.814 55.649 56.400 0.106 0.000 0.853 62 E CB 0.657 30.421 29.700 0.107 0.000 1.086 62 E HN 0.010 nan 8.360 nan 0.000 0.397 63 N N 1.467 120.253 118.700 0.144 0.000 2.492 63 N HA 0.115 4.855 4.740 -0.001 0.000 0.262 63 N C -1.739 173.923 175.510 0.254 0.000 1.202 63 N CA 0.041 53.195 53.050 0.173 0.000 0.926 63 N CB 0.271 38.820 38.487 0.104 0.000 1.078 63 N HN 0.491 nan 8.380 nan 0.000 0.454 64 Y N 1.771 122.169 120.300 0.164 0.000 2.406 64 Y HA 0.494 5.043 4.550 -0.001 0.000 0.340 64 Y C -1.186 174.820 175.900 0.177 0.000 0.975 64 Y CA -0.901 57.287 58.100 0.146 0.000 1.056 64 Y CB 1.145 39.685 38.460 0.132 0.000 1.210 64 Y HN 0.216 nan 8.280 nan 0.000 0.448 65 V N 8.011 127.640 119.914 -0.476 0.000 2.328 65 V HA 0.317 4.436 4.120 -0.001 0.000 0.278 65 V C -0.626 175.095 176.094 -0.622 0.000 1.021 65 V CA -0.699 61.384 62.300 -0.362 0.000 0.838 65 V CB 1.014 32.697 31.823 -0.234 0.000 0.999 65 V HN 0.667 nan 8.190 nan 0.000 0.447 66 L N 5.283 126.295 121.223 -0.351 0.000 2.289 66 L HA 0.639 4.978 4.340 -0.001 0.000 0.285 66 L C 0.336 177.052 176.870 -0.256 0.000 1.049 66 L CA 0.695 55.330 54.840 -0.341 0.000 0.804 66 L CB 1.755 43.716 42.059 -0.163 0.000 1.195 66 L HN 0.634 nan 8.230 nan 0.000 0.428 67 T N 4.642 119.046 114.554 -0.250 0.000 2.749 67 T HA 0.399 4.749 4.350 -0.001 0.000 0.287 67 T C -0.411 174.186 174.700 -0.173 0.000 0.970 67 T CA -0.285 61.708 62.100 -0.178 0.000 0.980 67 T CB 1.198 69.988 68.868 -0.131 0.000 0.924 67 T HN 0.397 nan 8.240 nan 0.000 0.456 68 V N 4.364 124.176 119.914 -0.171 0.000 2.407 68 V HA 0.321 4.440 4.120 -0.001 0.000 0.278 68 V C 0.692 176.741 176.094 -0.074 0.000 1.037 68 V CA 0.207 62.399 62.300 -0.180 0.000 0.900 68 V CB 1.492 33.152 31.823 -0.272 0.000 0.983 68 V HN 1.068 nan 8.190 nan 0.000 0.459 69 T N 3.373 117.929 114.554 0.003 0.000 3.499 69 T HA 0.135 4.484 4.350 -0.001 0.000 0.227 69 T C 0.266 175.019 174.700 0.089 0.000 0.946 69 T CA -0.300 61.823 62.100 0.039 0.000 1.368 69 T CB 0.032 68.927 68.868 0.045 0.000 1.227 69 T HN 0.570 nan 8.240 nan 0.000 0.398 70 Q N 2.877 122.766 119.800 0.148 0.000 2.286 70 Q HA 0.179 4.519 4.340 -0.001 0.000 0.290 70 Q C -2.462 173.654 176.000 0.194 0.000 1.049 70 Q CA -1.017 54.874 55.803 0.147 0.000 0.923 70 Q CB -0.341 28.474 28.738 0.127 0.000 1.183 70 Q HN 0.284 nan 8.270 nan 0.000 0.383 71 P HA 0.369 nan 4.420 nan 0.000 0.272 71 P C 0.056 177.425 177.300 0.115 0.000 1.230 71 P CA 0.203 63.373 63.100 0.118 0.000 0.788 71 P CB 0.794 32.534 31.700 0.066 0.000 0.949 72 G N -0.523 108.353 108.800 0.128 0.000 2.331 72 G HA2 0.393 4.352 3.960 -0.001 0.000 0.402 72 G HA3 0.393 4.352 3.960 -0.001 0.000 0.402 72 G C -1.644 173.341 174.900 0.141 0.000 1.275 72 G CA -0.251 44.892 45.100 0.072 0.000 1.003 72 G HN 0.552 nan 8.290 nan 0.000 0.500 73 A N -0.825 122.031 122.820 0.061 0.000 2.325 73 A HA 0.883 5.203 4.320 -0.001 0.000 0.333 73 A C -1.341 176.284 177.584 0.068 0.000 1.155 73 A CA -0.476 51.647 52.037 0.143 0.000 0.814 73 A CB 1.042 20.101 19.000 0.099 0.000 1.206 73 A HN 1.295 nan 8.150 nan 0.000 0.482 74 Y N 0.513 120.834 120.300 0.036 0.000 2.361 74 Y HA 0.540 5.089 4.550 -0.002 0.000 0.337 74 Y C -0.450 175.460 175.900 0.016 0.000 0.965 74 Y CA -0.904 57.219 58.100 0.039 0.000 1.091 74 Y CB 1.945 40.458 38.460 0.090 0.000 1.182 74 Y HN 0.571 nan 8.280 nan 0.000 0.450 75 L N 5.580 126.862 121.223 0.098 0.000 2.296 75 L HA 0.817 5.156 4.340 -0.001 0.000 0.286 75 L C -0.585 176.272 176.870 -0.021 0.000 1.023 75 L CA -0.701 54.169 54.840 0.049 0.000 0.812 75 L CB 0.973 43.053 42.059 0.036 0.000 1.223 75 L HN 0.479 nan 8.230 nan 0.000 0.421 76 V N 2.467 122.343 119.914 -0.063 0.000 3.046 76 V HA 0.850 4.969 4.120 -0.001 0.000 0.316 76 V C -0.813 175.170 176.094 -0.186 0.000 1.104 76 V CA -0.750 61.445 62.300 -0.175 0.000 1.006 76 V CB 1.875 33.582 31.823 -0.192 0.000 1.058 76 V HN 0.908 nan 8.190 nan 0.000 0.440 77 K N 0.916 121.210 120.400 -0.177 0.000 2.469 77 K HA 0.689 5.009 4.320 -0.001 0.000 0.268 77 K C -1.362 175.352 176.600 0.190 0.000 1.027 77 K CA -0.607 55.707 56.287 0.045 0.000 0.893 77 K CB 1.780 34.161 32.500 -0.197 0.000 1.460 77 K HN 0.872 nan 8.250 nan 0.000 0.449 78 C N 2.238 121.770 119.300 0.385 0.000 2.303 78 C HA 0.288 4.747 4.460 -0.001 0.000 0.341 78 C C 1.404 176.489 174.990 0.159 0.000 1.244 78 C CA -0.090 59.095 59.018 0.278 0.000 1.765 78 C CB -0.482 27.422 27.740 0.274 0.000 2.379 78 C HN 0.874 nan 8.230 nan 0.000 0.530 79 T N 5.357 119.941 114.554 0.049 0.000 2.759 79 T HA -0.152 4.198 4.350 -0.001 0.000 0.269 79 T C 1.558 176.263 174.700 0.008 0.000 1.042 79 T CA 1.871 63.969 62.100 -0.003 0.000 1.140 79 T CB -0.121 68.718 68.868 -0.048 0.000 0.864 79 T HN 0.769 nan 8.240 nan 0.000 0.455 80 I N 0.195 120.741 120.570 -0.040 0.000 2.286 80 I HA -0.065 4.104 4.170 -0.001 0.000 0.245 80 I C 1.453 177.393 176.117 -0.295 0.000 1.104 80 I CA 1.344 62.508 61.300 -0.227 0.000 1.397 80 I CB -0.232 37.546 38.000 -0.370 0.000 1.072 80 I HN 0.293 nan 8.210 nan 0.000 0.417 81 H N -2.144 117.011 119.070 0.141 0.000 2.512 81 H HA 0.119 4.675 4.556 0.000 0.000 0.276 81 H C 0.986 176.420 175.328 0.176 0.000 1.126 81 H CA -0.241 55.887 56.048 0.135 0.000 1.060 81 H CB 0.099 29.942 29.762 0.136 0.000 1.646 81 H HN 0.110 nan 8.280 nan 0.000 0.571 82 Y N 2.098 122.474 120.300 0.127 0.000 2.102 82 Y HA -0.334 4.217 4.550 0.000 0.000 0.280 82 Y C 2.355 178.307 175.900 0.086 0.000 1.178 82 Y CA 1.763 59.925 58.100 0.104 0.000 1.146 82 Y CB -0.616 37.879 38.460 0.058 0.000 0.968 82 Y HN 0.315 nan 8.280 nan 0.000 0.504 83 A N 0.100 122.909 122.820 -0.018 0.000 2.024 83 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 83 A C 2.011 179.555 177.584 -0.067 0.000 1.164 83 A CA 1.914 53.876 52.037 -0.127 0.000 0.643 83 A CB -0.876 18.103 19.000 -0.036 0.000 0.806 83 A HN 0.577 nan 8.150 nan 0.000 0.451 84 M N -1.104 118.516 119.600 0.034 0.000 2.530 84 M HA 0.302 4.782 4.480 -0.001 0.000 0.231 84 M C 1.096 177.417 176.300 0.035 0.000 1.180 84 M CA 0.626 55.951 55.300 0.041 0.000 0.985 84 M CB 0.191 32.846 32.600 0.091 0.000 1.623 84 M HN 0.524 nan 8.290 nan 0.000 0.475 85 G N 1.272 110.082 108.800 0.016 0.000 2.144 85 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 85 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 85 G C 0.053 175.037 174.900 0.140 0.000 0.988 85 G CA -0.410 44.718 45.100 0.047 0.000 0.659 85 G HN 0.495 nan 8.290 nan 0.000 0.522 86 M N 1.489 121.215 119.600 0.210 0.000 2.383 86 M HA 0.584 5.064 4.480 -0.001 0.000 0.337 86 M C 0.470 177.072 176.300 0.504 0.000 1.422 86 M CA -0.119 55.346 55.300 0.275 0.000 1.333 86 M CB -0.303 32.411 32.600 0.190 0.000 1.488 86 M HN 0.418 nan 8.290 nan 0.000 0.454 87 I N 0.682 121.552 120.570 0.500 0.000 3.074 87 I HA 1.032 5.201 4.170 -0.001 0.000 0.310 87 I C -1.400 174.873 176.117 0.261 0.000 1.153 87 I CA -0.969 60.560 61.300 0.383 0.000 0.993 87 I CB 2.341 40.505 38.000 0.274 0.000 1.237 87 I HN 0.463 nan 8.210 nan 0.000 0.443 88 A N 3.083 125.852 122.820 -0.086 0.000 2.515 88 A HA 0.809 5.129 4.320 -0.001 0.000 0.298 88 A C -1.813 175.754 177.584 -0.028 0.000 1.059 88 A CA -0.546 51.430 52.037 -0.101 0.000 0.698 88 A CB 1.849 20.610 19.000 -0.398 0.000 1.289 88 A HN 0.854 nan 8.150 nan 0.000 0.404 89 L N 2.330 123.584 121.223 0.051 0.000 2.313 89 L HA 0.781 5.120 4.340 -0.001 0.000 0.283 89 L C -1.217 175.651 176.870 -0.003 0.000 1.013 89 L CA -0.250 54.639 54.840 0.081 0.000 0.816 89 L CB 0.948 43.115 42.059 0.181 0.000 1.236 89 L HN 0.560 nan 8.230 nan 0.000 0.419 90 I N 5.206 125.787 120.570 0.018 0.000 2.354 90 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 90 I C -0.066 176.054 176.117 0.005 0.000 0.989 90 I CA -0.538 60.717 61.300 -0.074 0.000 1.188 90 I CB 1.813 39.757 38.000 -0.093 0.000 1.342 90 I HN 0.773 nan 8.210 nan 0.000 0.457 91 A N 6.765 129.518 122.820 -0.111 0.000 2.267 91 A HA 0.675 4.995 4.320 -0.001 0.000 0.315 91 A C -0.585 177.009 177.584 0.017 0.000 1.297 91 A CA -0.483 51.568 52.037 0.024 0.000 0.865 91 A CB 0.683 19.716 19.000 0.056 0.000 1.165 91 A HN 0.464 nan 8.150 nan 0.000 0.513 92 V N 3.104 123.074 119.914 0.094 0.000 2.318 92 V HA 0.702 4.821 4.120 -0.001 0.000 0.271 92 V C 0.902 177.040 176.094 0.073 0.000 1.030 92 V CA 0.809 63.147 62.300 0.063 0.000 0.844 92 V CB -0.183 31.698 31.823 0.096 0.000 1.015 92 V HN 1.898 nan 8.190 nan 0.000 0.460 93 G N 4.954 113.779 108.800 0.042 0.000 2.610 93 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.304 93 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.304 93 G C -0.960 173.968 174.900 0.047 0.000 1.309 93 G CA -0.524 44.600 45.100 0.040 0.000 0.906 93 G HN 0.673 nan 8.290 nan 0.000 0.521 94 D N 0.035 120.460 120.400 0.041 0.000 2.229 94 D HA 0.607 5.246 4.640 -0.001 0.000 0.249 94 D C 0.708 177.035 176.300 0.045 0.000 1.027 94 D CA 0.852 54.879 54.000 0.045 0.000 0.923 94 D CB 1.053 41.874 40.800 0.034 0.000 1.174 94 D HN 1.048 nan 8.370 nan 0.000 0.443 95 S N 1.149 116.877 115.700 0.048 0.000 3.484 95 S HA -0.118 4.351 4.470 -0.001 0.000 0.384 95 S C -2.366 172.260 174.600 0.043 0.000 0.932 95 S CA -0.479 57.746 58.200 0.042 0.000 1.293 95 S CB -1.499 61.719 63.200 0.030 0.000 0.919 95 S HN 0.395 nan 8.310 nan 0.000 0.540 96 P HA 0.292 nan 4.420 nan 0.000 0.262 96 P C 0.919 178.240 177.300 0.035 0.000 1.199 96 P CA 0.284 63.416 63.100 0.053 0.000 0.763 96 P CB 0.615 32.360 31.700 0.075 0.000 0.790 97 A N 4.523 127.356 122.820 0.022 0.000 2.024 97 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 97 A C 1.533 179.120 177.584 0.006 0.000 1.164 97 A CA 1.641 53.686 52.037 0.012 0.000 0.643 97 A CB -0.808 18.195 19.000 0.006 0.000 0.806 97 A HN 0.675 nan 8.150 nan 0.000 0.451 98 N N -0.375 118.325 118.700 -0.000 0.000 2.235 98 N HA 0.065 4.804 4.740 -0.001 0.000 0.209 98 N C 1.002 176.515 175.510 0.006 0.000 1.122 98 N CA 0.199 53.244 53.050 -0.008 0.000 0.845 98 N CB -0.139 38.327 38.487 -0.036 0.000 1.004 98 N HN 0.282 nan 8.380 nan 0.000 0.499 99 L N 1.498 122.735 121.223 0.024 0.000 1.994 99 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 99 L C 1.343 178.231 176.870 0.030 0.000 1.071 99 L CA 1.960 56.823 54.840 0.039 0.000 0.745 99 L CB -0.738 41.353 42.059 0.054 0.000 0.892 99 L HN -0.025 nan 8.230 nan 0.000 0.431 100 D N -0.815 119.598 120.400 0.022 0.000 2.149 100 D HA -0.234 4.405 4.640 -0.001 0.000 0.198 100 D C 2.036 178.344 176.300 0.014 0.000 0.990 100 D CA 1.191 55.201 54.000 0.017 0.000 0.839 100 D CB -0.145 40.663 40.800 0.013 0.000 0.948 100 D HN 0.522 nan 8.370 nan 0.000 0.460 101 Q N 0.724 120.529 119.800 0.009 0.000 2.050 101 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 101 Q C 2.437 178.442 176.000 0.009 0.000 0.980 101 Q CA 0.877 56.683 55.803 0.005 0.000 0.840 101 Q CB -0.317 28.419 28.738 -0.003 0.000 0.898 101 Q HN 0.321 nan 8.270 nan 0.000 0.424 102 I N 0.505 121.082 120.570 0.011 0.000 2.208 102 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 102 I C 2.446 178.582 176.117 0.030 0.000 1.097 102 I CA 0.969 62.280 61.300 0.020 0.000 1.363 102 I CB -0.251 37.765 38.000 0.027 0.000 1.051 102 I HN 0.032 nan 8.210 nan 0.000 0.413 103 V N -0.207 119.726 119.914 0.031 0.000 2.594 103 V HA -0.243 3.876 4.120 -0.001 0.000 0.253 103 V C 2.315 178.424 176.094 0.025 0.000 1.069 103 V CA 1.984 64.303 62.300 0.032 0.000 1.082 103 V CB -0.324 31.516 31.823 0.028 0.000 0.680 103 V HN 0.368 nan 8.190 nan 0.000 0.469 104 S N -0.676 115.036 115.700 0.019 0.000 2.478 104 S HA 0.279 4.748 4.470 -0.001 0.000 0.222 104 S C 1.160 175.770 174.600 0.017 0.000 1.008 104 S CA 0.397 58.607 58.200 0.016 0.000 0.928 104 S CB -0.126 63.081 63.200 0.011 0.000 0.781 104 S HN 0.591 nan 8.310 nan 0.000 0.518 105 A N 2.114 124.947 122.820 0.020 0.000 2.507 105 A HA 0.192 4.511 4.320 -0.001 0.000 0.235 105 A C 0.362 177.963 177.584 0.028 0.000 1.070 105 A CA 0.086 52.136 52.037 0.022 0.000 0.768 105 A CB 0.016 19.030 19.000 0.022 0.000 1.011 105 A HN 0.382 nan 8.150 nan 0.000 0.502 106 K N 0.930 121.347 120.400 0.027 0.000 2.270 106 K HA 0.392 4.711 4.320 -0.001 0.000 0.276 106 K C -0.185 176.444 176.600 0.049 0.000 1.023 106 K CA 0.003 56.307 56.287 0.029 0.000 0.955 106 K CB 0.245 32.758 32.500 0.022 0.000 0.975 106 K HN 0.813 nan 8.250 nan 0.000 0.471 107 K N 2.417 122.841 120.400 0.040 0.000 2.642 107 K HA 0.346 4.665 4.320 -0.001 0.000 0.290 107 K C -3.002 173.585 176.600 -0.023 0.000 1.006 107 K CA -1.721 54.596 56.287 0.051 0.000 0.869 107 K CB 0.336 32.901 32.500 0.108 0.000 1.499 107 K HN 0.263 nan 8.250 nan 0.000 0.403 108 P HA -0.015 nan 4.420 nan 0.000 0.264 108 P C 0.065 177.309 177.300 -0.092 0.000 1.183 108 P CA -0.172 62.847 63.100 -0.134 0.000 0.763 108 P CB 0.833 32.373 31.700 -0.267 0.000 0.807 109 K N 3.540 123.905 120.400 -0.059 0.000 2.113 109 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 109 K C 1.533 178.111 176.600 -0.036 0.000 1.047 109 K CA 1.519 57.785 56.287 -0.035 0.000 0.928 109 K CB -0.917 31.568 32.500 -0.025 0.000 0.716 109 K HN 0.394 nan 8.250 nan 0.000 0.446 110 I N 0.206 120.743 120.570 -0.054 0.000 2.315 110 I HA -0.135 4.034 4.170 -0.001 0.000 0.248 110 I C 1.923 178.019 176.117 -0.035 0.000 1.117 110 I CA 1.269 62.545 61.300 -0.040 0.000 1.404 110 I CB -0.374 37.600 38.000 -0.043 0.000 1.071 110 I HN 0.151 nan 8.210 nan 0.000 0.419 111 V N 0.094 119.965 119.914 -0.073 0.000 2.548 111 V HA -0.241 3.879 4.120 -0.001 0.000 0.249 111 V C 2.392 178.499 176.094 0.022 0.000 1.055 111 V CA 2.068 64.355 62.300 -0.022 0.000 1.065 111 V CB -0.891 30.904 31.823 -0.046 0.000 0.681 111 V HN 0.593 nan 8.190 nan 0.000 0.462 112 Q N 0.913 120.717 119.800 0.006 0.000 2.030 112 Q HA -0.250 4.089 4.340 -0.001 0.000 0.204 112 Q C 2.210 178.223 176.000 0.022 0.000 0.986 112 Q CA 2.804 58.618 55.803 0.020 0.000 0.843 112 Q CB -0.569 28.174 28.738 0.009 0.000 0.904 112 Q HN 0.803 nan 8.270 nan 0.000 0.420 113 E N -0.698 119.510 120.200 0.013 0.000 2.058 113 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 113 E C 2.163 178.778 176.600 0.025 0.000 0.997 113 E CA 1.152 57.560 56.400 0.015 0.000 0.801 113 E CB -0.075 29.630 29.700 0.008 0.000 0.746 113 E HN 0.139 nan 8.360 nan 0.000 0.450 114 R N 0.451 120.972 120.500 0.034 0.000 2.073 114 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 114 R C 2.302 178.641 176.300 0.064 0.000 1.134 114 R CA 0.931 57.062 56.100 0.053 0.000 0.952 114 R CB -0.522 29.819 30.300 0.069 0.000 0.850 114 R HN 0.140 nan 8.270 nan 0.000 0.433 115 L N 0.842 122.106 121.223 0.067 0.000 2.046 115 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 115 L C 1.730 178.630 176.870 0.050 0.000 1.077 115 L CA 1.933 56.817 54.840 0.073 0.000 0.747 115 L CB -0.549 41.556 42.059 0.077 0.000 0.896 115 L HN 0.202 nan 8.230 nan 0.000 0.432 116 E N -0.609 119.612 120.200 0.034 0.000 2.077 116 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 116 E C 2.075 178.680 176.600 0.009 0.000 0.989 116 E CA 1.448 57.859 56.400 0.018 0.000 0.800 116 E CB 0.032 29.740 29.700 0.013 0.000 0.746 116 E HN 0.318 nan 8.360 nan 0.000 0.452 117 K N -0.213 120.197 120.400 0.016 0.000 2.057 117 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 117 K C 2.105 178.707 176.600 0.003 0.000 1.050 117 K CA 1.190 57.482 56.287 0.009 0.000 0.935 117 K CB -0.596 31.915 32.500 0.018 0.000 0.715 117 K HN 0.215 nan 8.250 nan 0.000 0.439 118 V N -0.506 119.423 119.914 0.025 0.000 2.407 118 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 118 V C 1.791 177.841 176.094 -0.072 0.000 1.055 118 V CA 1.579 63.893 62.300 0.024 0.000 1.049 118 V CB -0.583 31.306 31.823 0.111 0.000 0.662 118 V HN 0.221 nan 8.190 nan 0.000 0.455 119 I N 0.877 121.415 120.570 -0.055 0.000 2.439 119 I HA 0.015 4.184 4.170 -0.001 0.000 0.251 119 I C 2.601 178.640 176.117 -0.131 0.000 1.139 119 I CA 1.162 62.388 61.300 -0.122 0.000 1.438 119 I CB -1.047 36.927 38.000 -0.043 0.000 1.085 119 I HN 0.457 nan 8.210 nan 0.000 0.427 120 A N 1.151 123.925 122.820 -0.077 0.000 2.618 120 A HA 0.048 4.367 4.320 -0.001 0.000 0.199 120 A C 1.300 178.841 177.584 -0.072 0.000 1.666 120 A CA 0.326 52.325 52.037 -0.062 0.000 0.621 120 A CB -0.940 18.040 19.000 -0.034 0.000 1.172 120 A HN 0.316 nan 8.150 nan 0.000 0.489 121 S N 0.311 115.983 115.700 -0.047 0.000 2.671 121 S HA 0.449 4.918 4.470 -0.001 0.000 0.331 121 S C 0.379 174.947 174.600 -0.054 0.000 1.182 121 S CA 0.312 58.487 58.200 -0.041 0.000 1.276 121 S CB -0.151 63.035 63.200 -0.022 0.000 1.360 121 S HN 1.329 nan 8.310 nan 0.000 0.563 122 A N 2.820 125.591 122.820 -0.082 0.000 3.479 122 A HA 0.149 4.469 4.320 -0.001 0.000 0.114 122 A C 0.444 177.940 177.584 -0.145 0.000 1.320 122 A CA -0.189 51.787 52.037 -0.102 0.000 1.360 122 A CB -0.294 18.617 19.000 -0.148 0.000 1.111 122 A HN 0.537 nan 8.150 nan 0.000 0.505 123 K N 0.000 120.230 120.400 -0.283 0.000 2.780 123 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 123 K CA 0.000 56.113 56.287 -0.291 0.000 0.838 123 K CB 0.000 32.228 32.500 -0.453 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543