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 1g1k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASLKVTVGTA NGKPGDTVTV PVTFADVAKM KNVGTCNFYL GYDASLLEVV DATA SEQUENCE SVDAGPIVKN AAVNFSSSAS NGTISFLFLD NTITDELITA DGVFANIKFK DATA SEQUENCE LKSVTAKTTT PVTFKDGGAF GDGTMSKIAS VTKTNGSVTI DPG 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 0.000 177.529 177.584 -0.092 0.000 1.274 2 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 3 S N 1.010 116.642 115.700 -0.114 0.000 2.552 3 S HA 0.627 5.102 4.470 0.008 0.000 0.272 3 S C -1.257 173.223 174.600 -0.200 0.000 1.150 3 S CA -0.685 57.420 58.200 -0.160 0.000 0.849 3 S CB 1.025 64.124 63.200 -0.168 0.000 1.113 3 S HN 2.122 nan 8.310 nan 0.000 0.458 4 L N 2.241 123.298 121.223 -0.277 0.000 2.367 4 L HA 0.527 4.872 4.340 0.008 0.000 0.275 4 L C -0.451 176.168 176.870 -0.419 0.000 1.129 4 L CA 0.439 55.059 54.840 -0.367 0.000 0.839 4 L CB 0.202 41.952 42.059 -0.516 0.000 1.133 4 L HN 0.654 nan 8.230 nan 0.000 0.453 5 K N 5.470 125.660 120.400 -0.350 0.000 2.263 5 K HA 0.478 4.803 4.320 0.008 0.000 0.272 5 K C -1.245 175.151 176.600 -0.341 0.000 1.033 5 K CA -0.525 55.580 56.287 -0.304 0.000 0.884 5 K CB 1.720 34.118 32.500 -0.169 0.000 1.107 5 K HN 0.411 nan 8.250 nan 0.000 0.460 6 V N 2.783 122.454 119.914 -0.405 0.000 2.409 6 V HA 0.390 4.515 4.120 0.008 0.000 0.291 6 V C -0.245 175.820 176.094 -0.048 0.000 1.020 6 V CA -0.621 61.518 62.300 -0.269 0.000 0.848 6 V CB 1.831 33.347 31.823 -0.512 0.000 0.990 6 V HN 0.719 nan 8.190 nan 0.000 0.430 7 T N 3.847 118.465 114.554 0.108 0.000 2.886 7 T HA 0.547 4.902 4.350 0.008 0.000 0.292 7 T C -0.457 174.347 174.700 0.172 0.000 1.012 7 T CA -0.452 61.738 62.100 0.150 0.000 0.982 7 T CB 1.964 70.876 68.868 0.074 0.000 1.018 7 T HN 0.306 nan 8.240 nan 0.000 0.451 8 V N 2.827 122.848 119.914 0.178 0.000 2.465 8 V HA 0.631 4.756 4.120 0.008 0.000 0.279 8 V C 1.121 177.280 176.094 0.108 0.000 1.045 8 V CA -0.337 62.030 62.300 0.112 0.000 0.938 8 V CB 1.407 33.272 31.823 0.070 0.000 0.986 8 V HN 1.048 nan 8.190 nan 0.000 0.467 9 G N 3.306 112.168 108.800 0.102 0.000 2.508 9 G HA2 0.588 4.553 3.960 0.008 0.000 0.278 9 G HA3 0.588 4.553 3.960 0.008 0.000 0.278 9 G C 0.016 174.970 174.900 0.089 0.000 1.389 9 G CA 0.288 45.441 45.100 0.088 0.000 1.050 9 G HN 0.840 nan 8.290 nan 0.000 0.522 10 T N -3.899 110.699 114.554 0.073 0.000 2.916 10 T HA 0.775 5.130 4.350 0.008 0.000 0.292 10 T C -0.503 174.236 174.700 0.064 0.000 1.055 10 T CA -0.065 62.074 62.100 0.065 0.000 1.009 10 T CB 1.987 70.883 68.868 0.046 0.000 1.118 10 T HN 1.644 nan 8.240 nan 0.000 0.497 11 A N 1.464 124.318 122.820 0.058 0.000 2.587 11 A HA 0.849 5.174 4.320 0.008 0.000 0.293 11 A C -1.303 176.301 177.584 0.034 0.000 1.087 11 A CA -0.912 51.158 52.037 0.055 0.000 0.692 11 A CB 1.860 20.912 19.000 0.087 0.000 1.291 11 A HN 0.939 nan 8.150 nan 0.000 0.407 12 N N -0.633 118.085 118.700 0.030 0.000 2.287 12 N HA 0.750 5.495 4.740 0.008 0.000 0.289 12 N C -0.508 175.014 175.510 0.020 0.000 1.066 12 N CA 0.551 53.612 53.050 0.019 0.000 0.841 12 N CB 2.212 40.709 38.487 0.017 0.000 1.599 12 N HN 1.437 nan 8.380 nan 0.000 0.476 13 G N 1.218 110.027 108.800 0.015 0.000 2.550 13 G HA2 0.396 4.361 3.960 0.008 0.000 0.293 13 G HA3 0.396 4.361 3.960 0.008 0.000 0.293 13 G C -1.617 173.291 174.900 0.013 0.000 1.402 13 G CA -0.650 44.460 45.100 0.018 0.000 0.784 13 G HN 0.473 nan 8.290 nan 0.000 0.482 14 K N 0.830 121.238 120.400 0.014 0.000 2.118 14 K HA 0.530 4.855 4.320 0.008 0.000 0.254 14 K C -2.455 174.153 176.600 0.013 0.000 0.961 14 K CA -1.722 54.572 56.287 0.012 0.000 0.876 14 K CB 2.103 34.610 32.500 0.011 0.000 1.077 14 K HN 0.200 nan 8.250 nan 0.000 0.440 15 P HA -0.081 nan 4.420 nan 0.000 0.264 15 P C 0.594 177.904 177.300 0.017 0.000 1.183 15 P CA 0.834 63.943 63.100 0.014 0.000 0.763 15 P CB 0.483 32.190 31.700 0.012 0.000 0.807 16 G N 1.821 110.634 108.800 0.022 0.000 2.254 16 G HA2 -0.177 3.788 3.960 0.008 0.000 0.225 16 G HA3 -0.177 3.788 3.960 0.008 0.000 0.225 16 G C -0.086 174.830 174.900 0.025 0.000 1.003 16 G CA -0.210 44.903 45.100 0.023 0.000 0.622 16 G HN 0.518 nan 8.290 nan 0.000 0.507 17 D N 1.140 121.556 120.400 0.027 0.000 2.344 17 D HA 0.559 5.204 4.640 0.008 0.000 0.244 17 D C 0.350 176.675 176.300 0.042 0.000 1.134 17 D CA 0.636 54.653 54.000 0.029 0.000 0.930 17 D CB 1.010 41.826 40.800 0.027 0.000 1.175 17 D HN 0.093 nan 8.370 nan 0.000 0.437 18 T N 0.398 114.977 114.554 0.042 0.000 2.797 18 T HA 0.541 4.896 4.350 0.008 0.000 0.279 18 T C -0.106 174.629 174.700 0.059 0.000 0.991 18 T CA -0.714 61.419 62.100 0.055 0.000 0.979 18 T CB 1.128 70.018 68.868 0.036 0.000 0.943 18 T HN 0.244 nan 8.240 nan 0.000 0.444 19 V N 0.922 120.892 119.914 0.093 0.000 3.074 19 V HA 0.883 5.008 4.120 0.008 0.000 0.314 19 V C -0.392 175.764 176.094 0.104 0.000 1.117 19 V CA -0.789 61.567 62.300 0.092 0.000 1.014 19 V CB 2.131 34.017 31.823 0.105 0.000 1.057 19 V HN 0.751 nan 8.190 nan 0.000 0.438 20 T N 1.957 116.558 114.554 0.078 0.000 2.797 20 T HA 0.679 5.034 4.350 0.008 0.000 0.279 20 T C -0.643 174.113 174.700 0.093 0.000 0.991 20 T CA -0.333 61.800 62.100 0.055 0.000 0.979 20 T CB 1.465 70.345 68.868 0.020 0.000 0.943 20 T HN 0.754 nan 8.240 nan 0.000 0.444 21 V N 6.824 126.800 119.914 0.103 0.000 2.349 21 V HA 0.398 4.523 4.120 0.008 0.000 0.284 21 V C -2.152 173.997 176.094 0.092 0.000 1.014 21 V CA -1.918 60.469 62.300 0.145 0.000 0.826 21 V CB 1.474 33.479 31.823 0.302 0.000 1.009 21 V HN 0.701 nan 8.190 nan 0.000 0.431 22 P HA 0.387 nan 4.420 nan 0.000 0.281 22 P C -0.966 176.385 177.300 0.086 0.000 1.249 22 P CA -0.344 62.793 63.100 0.061 0.000 0.810 22 P CB 2.184 33.909 31.700 0.042 0.000 1.008 23 V N 2.506 122.477 119.914 0.095 0.000 2.409 23 V HA 0.398 4.523 4.120 0.008 0.000 0.291 23 V C 0.609 176.804 176.094 0.169 0.000 1.020 23 V CA -0.277 62.103 62.300 0.133 0.000 0.848 23 V CB 1.388 33.289 31.823 0.130 0.000 0.990 23 V HN 0.758 nan 8.190 nan 0.000 0.430 24 T N 1.825 116.492 114.554 0.189 0.000 2.912 24 T HA 0.751 5.105 4.350 0.008 0.000 0.288 24 T C -0.763 174.173 174.700 0.393 0.000 1.030 24 T CA -0.563 61.659 62.100 0.203 0.000 1.020 24 T CB 1.678 70.619 68.868 0.123 0.000 1.056 24 T HN 0.243 nan 8.240 nan 0.000 0.480 25 F N 0.648 120.607 119.950 0.014 0.000 2.480 25 F HA 0.689 5.221 4.527 0.007 0.000 0.329 25 F C 0.491 176.263 175.800 -0.046 0.000 1.091 25 F CA -1.212 56.760 58.000 -0.046 0.000 0.972 25 F CB 2.074 41.052 39.000 -0.037 0.000 1.150 25 F HN 0.934 nan 8.300 nan 0.000 0.467 26 A N 1.740 124.593 122.820 0.056 0.000 2.498 26 A HA 0.578 4.903 4.320 0.008 0.000 0.298 26 A C -0.795 176.759 177.584 -0.050 0.000 1.075 26 A CA -0.655 51.386 52.037 0.008 0.000 0.714 26 A CB 1.154 20.145 19.000 -0.016 0.000 1.299 26 A HN 0.831 nan 8.150 nan 0.000 0.407 27 D N 0.422 120.803 120.400 -0.032 0.000 2.870 27 D HA -0.160 4.485 4.640 0.008 0.000 0.228 27 D C 1.134 177.404 176.300 -0.049 0.000 1.147 27 D CA 1.167 55.138 54.000 -0.048 0.000 0.757 27 D CB -1.803 38.949 40.800 -0.079 0.000 1.091 27 D HN 0.361 nan 8.370 nan 0.000 0.429 28 V N 0.269 120.176 119.914 -0.011 0.000 2.261 28 V HA -0.291 3.834 4.120 0.008 0.000 0.246 28 V C 2.741 178.841 176.094 0.009 0.000 1.047 28 V CA 2.597 64.903 62.300 0.011 0.000 1.015 28 V CB -0.588 31.286 31.823 0.086 0.000 0.642 28 V HN 0.523 nan 8.190 nan 0.000 0.446 29 A N -0.274 122.555 122.820 0.014 0.000 1.908 29 A HA -0.276 4.049 4.320 0.008 0.000 0.218 29 A C 2.258 179.842 177.584 -0.000 0.000 1.181 29 A CA 2.149 54.194 52.037 0.013 0.000 0.627 29 A CB -0.537 18.470 19.000 0.012 0.000 0.818 29 A HN 0.564 nan 8.150 nan 0.000 0.445 30 K N -1.123 119.269 120.400 -0.013 0.000 2.152 30 K HA -0.090 4.235 4.320 0.008 0.000 0.206 30 K C 0.964 177.548 176.600 -0.027 0.000 1.048 30 K CA 1.294 57.568 56.287 -0.022 0.000 0.933 30 K CB -0.170 32.309 32.500 -0.034 0.000 0.721 30 K HN 0.393 nan 8.250 nan 0.000 0.447 31 M N 0.419 120.000 119.600 -0.032 0.000 2.475 31 M HA 0.106 4.590 4.480 0.008 0.000 0.261 31 M C -0.344 175.951 176.300 -0.008 0.000 1.177 31 M CA 0.425 55.703 55.300 -0.037 0.000 0.979 31 M CB 0.012 32.568 32.600 -0.075 0.000 1.482 31 M HN 0.030 nan 8.290 nan 0.000 0.484 32 K N 1.201 121.605 120.400 0.007 0.000 3.230 32 K HA -0.179 4.146 4.320 0.008 0.000 0.285 32 K C -0.541 176.087 176.600 0.046 0.000 1.196 32 K CA 0.388 56.689 56.287 0.024 0.000 0.838 32 K CB -1.401 31.113 32.500 0.022 0.000 1.262 32 K HN 0.546 nan 8.250 nan 0.000 0.492 33 N N -2.254 116.475 118.700 0.048 0.000 6.259 33 N HA -0.180 4.565 4.740 0.008 0.000 0.399 33 N C -0.521 175.053 175.510 0.106 0.000 1.019 33 N CA 1.065 54.160 53.050 0.075 0.000 2.057 33 N CB -0.244 38.295 38.487 0.088 0.000 0.704 33 N HN 0.009 nan 8.380 nan 0.000 0.552 34 V N 0.335 120.339 119.914 0.149 0.000 2.334 34 V HA 0.629 4.754 4.120 0.008 0.000 0.281 34 V C 1.379 177.665 176.094 0.320 0.000 1.016 34 V CA 0.299 62.732 62.300 0.221 0.000 0.832 34 V CB 1.121 33.102 31.823 0.264 0.000 0.999 34 V HN 0.960 nan 8.190 nan 0.000 0.439 35 G N 3.350 112.355 108.800 0.341 0.000 2.709 35 G HA2 0.357 4.321 3.960 0.008 0.000 0.208 35 G HA3 0.357 4.321 3.960 0.008 0.000 0.208 35 G C 0.498 175.646 174.900 0.415 0.000 1.129 35 G CA 0.851 46.179 45.100 0.380 0.000 0.793 35 G HN 0.765 nan 8.290 nan 0.000 0.524 36 T N -2.240 112.548 114.554 0.390 0.000 2.942 36 T HA 0.506 4.861 4.350 0.008 0.000 0.327 36 T C -0.813 174.054 174.700 0.278 0.000 1.360 36 T CA -0.410 61.882 62.100 0.320 0.000 1.055 36 T CB 1.500 70.442 68.868 0.123 0.000 1.261 36 T HN 0.956 nan 8.240 nan 0.000 0.485 37 C N 0.924 120.362 119.300 0.229 0.000 3.307 37 C HA 0.901 5.366 4.460 0.008 0.000 0.333 37 C C -1.725 173.206 174.990 -0.099 0.000 1.291 37 C CA -0.706 58.271 59.018 -0.068 0.000 1.273 37 C CB 0.979 28.694 27.740 -0.043 0.000 1.580 37 C HN 1.391 nan 8.230 nan 0.000 0.481 38 N N 0.583 119.096 118.700 -0.312 0.000 2.493 38 N HA 0.703 5.448 4.740 0.008 0.000 0.279 38 N C -1.325 174.070 175.510 -0.191 0.000 1.082 38 N CA -0.301 52.597 53.050 -0.254 0.000 0.963 38 N CB 2.074 40.453 38.487 -0.179 0.000 1.627 38 N HN 1.131 nan 8.380 nan 0.000 0.499 39 F N 0.809 120.621 119.950 -0.230 0.000 2.779 39 F HA 0.680 5.211 4.527 0.007 0.000 0.316 39 F C -2.220 173.499 175.800 -0.135 0.000 1.164 39 F CA -0.889 57.100 58.000 -0.018 0.000 0.924 39 F CB 0.926 40.101 39.000 0.292 0.000 1.348 39 F HN 0.195 nan 8.300 nan 0.000 0.467 40 Y N 1.127 121.767 120.300 0.566 0.000 2.524 40 Y HA 0.745 5.299 4.550 0.007 0.000 0.347 40 Y C -0.949 175.205 175.900 0.423 0.000 1.005 40 Y CA -1.232 57.107 58.100 0.399 0.000 1.025 40 Y CB 2.165 40.763 38.460 0.229 0.000 1.275 40 Y HN 0.595 nan 8.280 nan 0.000 0.460 41 L N 2.032 123.573 121.223 0.531 0.000 2.346 41 L HA 0.853 5.198 4.340 0.008 0.000 0.274 41 L C 0.332 177.425 176.870 0.371 0.000 1.007 41 L CA -0.947 54.106 54.840 0.356 0.000 0.818 41 L CB 2.118 44.394 42.059 0.361 0.000 1.284 41 L HN 0.872 nan 8.230 nan 0.000 0.424 42 G N 1.199 110.168 108.800 0.283 0.000 2.400 42 G HA2 0.634 4.599 3.960 0.008 0.000 0.333 42 G HA3 0.634 4.599 3.960 0.008 0.000 0.333 42 G C -1.617 173.463 174.900 0.301 0.000 1.143 42 G CA -0.220 45.017 45.100 0.228 0.000 0.914 42 G HN 0.559 nan 8.290 nan 0.000 0.480 43 Y N -0.902 119.472 120.300 0.122 0.000 2.588 43 Y HA 0.615 5.169 4.550 0.007 0.000 0.343 43 Y C -1.053 174.869 175.900 0.037 0.000 1.065 43 Y CA -2.045 56.099 58.100 0.073 0.000 1.038 43 Y CB 1.674 40.215 38.460 0.135 0.000 1.297 43 Y HN 0.382 nan 8.280 nan 0.000 0.467 44 D N 1.792 122.219 120.400 0.045 0.000 2.374 44 D HA 0.306 4.951 4.640 0.008 0.000 0.240 44 D C 0.866 177.174 176.300 0.015 0.000 1.229 44 D CA 0.412 54.391 54.000 -0.035 0.000 0.895 44 D CB 1.483 42.279 40.800 -0.006 0.000 1.046 44 D HN 0.863 nan 8.370 nan 0.000 0.498 45 A N 2.963 125.716 122.820 -0.111 0.000 2.178 45 A HA -0.136 4.189 4.320 0.008 0.000 0.218 45 A C 1.985 179.602 177.584 0.054 0.000 1.157 45 A CA 1.470 53.516 52.037 0.014 0.000 0.689 45 A CB -0.249 18.703 19.000 -0.080 0.000 0.787 45 A HN 0.557 nan 8.150 nan 0.000 0.465 46 S N -1.761 113.950 115.700 0.018 0.000 2.528 46 S HA 0.142 4.617 4.470 0.008 0.000 0.219 46 S C 1.298 175.915 174.600 0.028 0.000 0.985 46 S CA 0.643 58.855 58.200 0.020 0.000 0.914 46 S CB -0.029 63.174 63.200 0.004 0.000 0.776 46 S HN 0.212 nan 8.310 nan 0.000 0.526 47 L N 0.197 121.439 121.223 0.032 0.000 2.500 47 L HA 0.589 4.934 4.340 0.008 0.000 0.219 47 L C 0.227 177.110 176.870 0.022 0.000 1.057 47 L CA 0.691 55.540 54.840 0.016 0.000 0.854 47 L CB -0.404 41.650 42.059 -0.008 0.000 1.078 47 L HN 0.324 nan 8.230 nan 0.000 0.480 48 L N -0.557 120.707 121.223 0.068 0.000 2.370 48 L HA 0.470 4.815 4.340 0.008 0.000 0.266 48 L C -0.301 176.711 176.870 0.236 0.000 1.002 48 L CA -0.434 54.449 54.840 0.072 0.000 0.818 48 L CB 2.592 44.548 42.059 -0.171 0.000 1.325 48 L HN -0.060 nan 8.230 nan 0.000 0.418 49 E N 1.766 122.096 120.200 0.217 0.000 2.199 49 E HA 0.359 4.714 4.350 0.008 0.000 0.265 49 E C -1.563 175.150 176.600 0.187 0.000 0.882 49 E CA -0.672 55.855 56.400 0.211 0.000 0.759 49 E CB 2.427 32.206 29.700 0.132 0.000 1.148 49 E HN 0.322 nan 8.360 nan 0.000 0.412 50 V N 5.488 125.446 119.914 0.073 0.000 2.439 50 V HA 0.016 4.141 4.120 0.008 0.000 0.271 50 V C 1.209 177.256 176.094 -0.078 0.000 1.040 50 V CA -0.032 62.190 62.300 -0.130 0.000 1.002 50 V CB 1.089 32.746 31.823 -0.277 0.000 1.000 50 V HN 0.658 nan 8.190 nan 0.000 0.477 51 V N 3.774 123.631 119.914 -0.095 0.000 2.599 51 V HA 0.088 4.213 4.120 0.008 0.000 0.245 51 V C 0.818 176.862 176.094 -0.085 0.000 1.046 51 V CA 1.423 63.688 62.300 -0.058 0.000 1.065 51 V CB 0.228 32.031 31.823 -0.034 0.000 0.703 51 V HN 1.020 nan 8.190 nan 0.000 0.464 52 S N -2.058 113.559 115.700 -0.138 0.000 2.633 52 S HA 0.590 5.065 4.470 0.008 0.000 0.271 52 S C -1.455 173.051 174.600 -0.156 0.000 1.112 52 S CA -0.710 57.418 58.200 -0.121 0.000 0.828 52 S CB 2.025 65.177 63.200 -0.080 0.000 1.086 52 S HN -0.069 nan 8.310 nan 0.000 0.461 53 V N 1.617 121.465 119.914 -0.109 0.000 2.623 53 V HA 0.653 4.778 4.120 0.008 0.000 0.304 53 V C -1.399 174.707 176.094 0.020 0.000 1.054 53 V CA -0.462 61.800 62.300 -0.063 0.000 0.882 53 V CB 1.784 33.540 31.823 -0.112 0.000 1.002 53 V HN 0.972 nan 8.190 nan 0.000 0.424 54 D N 2.573 122.977 120.400 0.007 0.000 2.671 54 D HA 0.625 5.270 4.640 0.008 0.000 0.232 54 D C -0.084 176.041 176.300 -0.292 0.000 1.114 54 D CA -0.252 53.706 54.000 -0.070 0.000 0.858 54 D CB 2.719 43.459 40.800 -0.099 0.000 1.544 54 D HN 0.699 nan 8.370 nan 0.000 0.471 55 A N 1.057 123.459 122.820 -0.696 0.000 2.483 55 A HA 0.530 4.855 4.320 0.008 0.000 0.238 55 A C 0.740 177.942 177.584 -0.636 0.000 1.070 55 A CA 0.300 51.582 52.037 -1.259 0.000 0.770 55 A CB 0.333 18.425 19.000 -1.513 0.000 1.008 55 A HN 0.537 nan 8.150 nan 0.000 0.497 56 G N 0.435 108.875 108.800 -0.601 0.000 2.537 56 G HA2 0.488 4.453 3.960 0.008 0.000 0.297 56 G HA3 0.488 4.453 3.960 0.008 0.000 0.297 56 G C -1.760 172.969 174.900 -0.285 0.000 1.310 56 G CA -1.068 43.826 45.100 -0.344 0.000 1.027 56 G HN 0.424 nan 8.290 nan 0.000 0.505 57 P HA -0.108 nan 4.420 nan 0.000 0.217 57 P C 1.841 179.064 177.300 -0.127 0.000 1.148 57 P CA 1.006 64.026 63.100 -0.133 0.000 0.828 57 P CB -0.009 31.637 31.700 -0.089 0.000 0.783 58 I N -4.951 115.530 120.570 -0.147 0.000 3.444 58 I HA 0.043 4.218 4.170 0.008 0.000 0.287 58 I C -0.006 176.019 176.117 -0.153 0.000 1.302 58 I CA 0.390 61.617 61.300 -0.122 0.000 1.368 58 I CB -0.267 37.670 38.000 -0.105 0.000 1.048 58 I HN -0.337 nan 8.210 nan 0.000 0.487 59 V N 3.031 122.818 119.914 -0.212 0.000 2.348 59 V HA 0.263 4.388 4.120 0.008 0.000 0.270 59 V C 0.011 176.072 176.094 -0.055 0.000 1.037 59 V CA -0.490 61.704 62.300 -0.176 0.000 0.872 59 V CB 0.935 32.553 31.823 -0.341 0.000 1.002 59 V HN 0.266 nan 8.190 nan 0.000 0.464 60 K N 3.705 124.141 120.400 0.060 0.000 2.172 60 K HA 0.343 4.668 4.320 0.008 0.000 0.276 60 K C 0.624 177.284 176.600 0.099 0.000 1.013 60 K CA -0.336 55.989 56.287 0.063 0.000 0.913 60 K CB 0.422 32.968 32.500 0.078 0.000 1.055 60 K HN 0.722 nan 8.250 nan 0.000 0.461 61 N N 1.594 120.322 118.700 0.046 0.000 2.696 61 N HA -0.287 4.457 4.740 0.008 0.000 0.256 61 N C 0.457 176.004 175.510 0.061 0.000 1.031 61 N CA 0.081 53.157 53.050 0.042 0.000 0.730 61 N CB -0.237 38.279 38.487 0.048 0.000 0.894 61 N HN 0.799 nan 8.380 nan 0.000 0.544 62 A N 0.715 123.554 122.820 0.031 0.000 1.908 62 A HA -0.027 4.298 4.320 0.008 0.000 0.218 62 A C 2.405 180.044 177.584 0.093 0.000 1.181 62 A CA 1.951 54.018 52.037 0.049 0.000 0.627 62 A CB -0.707 18.227 19.000 -0.111 0.000 0.818 62 A HN 0.813 nan 8.150 nan 0.000 0.445 63 A N -0.880 121.967 122.820 0.044 0.000 1.986 63 A HA -0.043 4.282 4.320 0.008 0.000 0.220 63 A C 2.110 179.715 177.584 0.034 0.000 1.171 63 A CA 2.146 54.206 52.037 0.038 0.000 0.640 63 A CB -0.572 18.436 19.000 0.014 0.000 0.811 63 A HN 0.476 nan 8.150 nan 0.000 0.451 64 V N -0.871 119.061 119.914 0.030 0.000 2.922 64 V HA -0.056 4.069 4.120 0.008 0.000 0.242 64 V C 1.632 177.717 176.094 -0.015 0.000 1.094 64 V CA 1.635 63.938 62.300 0.004 0.000 1.106 64 V CB -0.573 31.247 31.823 -0.004 0.000 0.799 64 V HN 0.625 nan 8.190 nan 0.000 0.474 65 N N -1.144 117.559 118.700 0.006 0.000 2.325 65 N HA 0.176 4.921 4.740 0.008 0.000 0.182 65 N C -0.112 175.397 175.510 -0.001 0.000 1.088 65 N CA 0.041 53.025 53.050 -0.110 0.000 0.879 65 N CB 0.567 38.938 38.487 -0.194 0.000 0.983 65 N HN 0.444 nan 8.380 nan 0.000 0.471 66 F N 0.453 120.394 119.950 -0.014 0.000 2.546 66 F HA 0.611 5.142 4.527 0.007 0.000 0.320 66 F C -0.739 175.048 175.800 -0.021 0.000 1.076 66 F CA -0.801 57.228 58.000 0.048 0.000 0.928 66 F CB 1.908 40.944 39.000 0.059 0.000 1.189 66 F HN -0.362 nan 8.300 nan 0.000 0.465 67 S N 3.436 118.742 115.700 -0.656 0.000 2.566 67 S HA 0.626 5.101 4.470 0.008 0.000 0.273 67 S C -1.644 172.451 174.600 -0.841 0.000 1.157 67 S CA -0.457 57.423 58.200 -0.533 0.000 0.938 67 S CB 1.401 64.431 63.200 -0.283 0.000 1.087 67 S HN 0.839 nan 8.310 nan 0.000 0.474 68 S N 2.306 117.637 115.700 -0.616 0.000 2.548 68 S HA 0.814 5.289 4.470 0.008 0.000 0.276 68 S C -1.268 173.108 174.600 -0.374 0.000 1.129 68 S CA -0.321 57.511 58.200 -0.614 0.000 0.931 68 S CB 1.391 64.239 63.200 -0.586 0.000 1.068 68 S HN 1.191 nan 8.310 nan 0.000 0.480 69 S N 2.668 118.150 115.700 -0.364 0.000 2.547 69 S HA 0.853 5.328 4.470 0.008 0.000 0.281 69 S C -0.800 173.686 174.600 -0.190 0.000 1.118 69 S CA -0.749 57.322 58.200 -0.216 0.000 0.947 69 S CB 1.559 64.675 63.200 -0.140 0.000 1.053 69 S HN 1.216 nan 8.310 nan 0.000 0.482 70 A N 1.736 124.487 122.820 -0.115 0.000 2.291 70 A HA 0.817 5.142 4.320 0.008 0.000 0.311 70 A C -0.234 177.384 177.584 0.058 0.000 1.224 70 A CA -0.674 51.351 52.037 -0.021 0.000 0.821 70 A CB 1.181 20.142 19.000 -0.065 0.000 1.172 70 A HN 1.086 nan 8.150 nan 0.000 0.494 71 S N 2.802 118.567 115.700 0.109 0.000 2.779 71 S HA 0.432 4.906 4.470 0.008 0.000 0.293 71 S C -0.153 174.505 174.600 0.097 0.000 1.150 71 S CA -0.479 57.775 58.200 0.091 0.000 1.057 71 S CB 0.066 63.290 63.200 0.040 0.000 1.021 71 S HN 1.187 nan 8.310 nan 0.000 0.485 72 N N 3.479 122.245 118.700 0.111 0.000 2.650 72 N HA -0.192 4.553 4.740 0.008 0.000 0.272 72 N C 0.871 176.253 175.510 -0.214 0.000 1.058 72 N CA 2.073 55.127 53.050 0.007 0.000 0.765 72 N CB -1.102 37.378 38.487 -0.011 0.000 0.902 72 N HN 1.459 nan 8.380 nan 0.000 0.551 73 G N -1.092 107.226 108.800 -0.803 0.000 2.232 73 G HA2 -0.218 3.747 3.960 0.008 0.000 0.226 73 G HA3 -0.218 3.747 3.960 0.008 0.000 0.226 73 G C 0.149 174.750 174.900 -0.499 0.000 0.996 73 G CA 0.332 44.828 45.100 -1.006 0.000 0.626 73 G HN 0.822 nan 8.290 nan 0.000 0.509 74 T N 0.811 115.341 114.554 -0.040 0.000 2.916 74 T HA 0.675 5.030 4.350 0.008 0.000 0.298 74 T C -0.483 174.407 174.700 0.316 0.000 1.031 74 T CA -0.362 61.855 62.100 0.196 0.000 0.993 74 T CB 2.184 71.117 68.868 0.108 0.000 1.045 74 T HN 0.411 nan 8.240 nan 0.000 0.454 75 I N 1.951 122.704 120.570 0.305 0.000 2.436 75 I HA 0.513 4.688 4.170 0.008 0.000 0.289 75 I C 0.063 176.133 176.117 -0.079 0.000 1.010 75 I CA -0.766 60.556 61.300 0.037 0.000 1.098 75 I CB 2.029 40.009 38.000 -0.033 0.000 1.266 75 I HN 0.497 nan 8.210 nan 0.000 0.434 76 S N 5.756 121.267 115.700 -0.316 0.000 2.489 76 S HA 0.716 5.191 4.470 0.008 0.000 0.291 76 S C -1.055 173.029 174.600 -0.861 0.000 1.151 76 S CA -0.320 57.591 58.200 -0.482 0.000 1.082 76 S CB 0.515 63.555 63.200 -0.267 0.000 1.019 76 S HN 0.327 nan 8.310 nan 0.000 0.492 77 F N 4.172 123.704 119.950 -0.696 0.000 2.518 77 F HA 0.624 5.155 4.527 0.006 0.000 0.323 77 F C -0.851 174.611 175.800 -0.564 0.000 1.129 77 F CA -0.796 56.805 58.000 -0.664 0.000 0.920 77 F CB 1.674 40.158 39.000 -0.860 0.000 1.160 77 F HN 0.294 nan 8.300 nan 0.000 0.440 78 L N 4.430 125.464 121.223 -0.315 0.000 2.408 78 L HA 0.578 4.923 4.340 0.008 0.000 0.268 78 L C -1.269 175.637 176.870 0.059 0.000 0.986 78 L CA -0.802 53.947 54.840 -0.151 0.000 0.820 78 L CB 1.913 43.839 42.059 -0.222 0.000 1.303 78 L HN 0.486 nan 8.230 nan 0.000 0.411 79 F N 4.189 124.205 119.950 0.110 0.000 2.557 79 F HA 0.786 5.317 4.527 0.008 0.000 0.316 79 F C -1.744 174.144 175.800 0.147 0.000 1.141 79 F CA -0.676 57.474 58.000 0.251 0.000 0.922 79 F CB 1.488 40.805 39.000 0.528 0.000 1.194 79 F HN 0.397 nan 8.300 nan 0.000 0.443 80 L N 6.193 127.006 121.223 -0.683 0.000 2.528 80 L HA 0.437 4.782 4.340 0.008 0.000 0.267 80 L C -2.129 174.417 176.870 -0.540 0.000 0.961 80 L CA -0.289 54.278 54.840 -0.454 0.000 0.866 80 L CB 1.510 43.450 42.059 -0.199 0.000 1.248 80 L HN 0.715 nan 8.230 nan 0.000 0.404 81 D N 3.268 123.434 120.400 -0.390 0.000 2.330 81 D HA 0.263 4.908 4.640 0.008 0.000 0.249 81 D C -0.183 176.097 176.300 -0.033 0.000 1.306 81 D CA -0.313 53.572 54.000 -0.191 0.000 0.956 81 D CB 0.957 41.688 40.800 -0.114 0.000 1.261 81 D HN 0.388 nan 8.370 nan 0.000 0.544 82 N N 0.727 119.408 118.700 -0.030 0.000 2.415 82 N HA -0.026 4.719 4.740 0.008 0.000 0.176 82 N C 1.369 176.890 175.510 0.018 0.000 1.042 82 N CA 1.224 54.278 53.050 0.006 0.000 0.902 82 N CB 0.571 39.056 38.487 -0.003 0.000 0.986 82 N HN 0.607 nan 8.380 nan 0.000 0.447 83 T N -3.202 111.359 114.554 0.011 0.000 2.958 83 T HA 0.320 4.675 4.350 0.008 0.000 0.256 83 T C 0.259 174.974 174.700 0.026 0.000 0.983 83 T CA -0.170 61.940 62.100 0.018 0.000 0.924 83 T CB 0.233 69.106 68.868 0.008 0.000 1.136 83 T HN -0.200 nan 8.240 nan 0.000 0.506 84 I N 3.218 123.807 120.570 0.031 0.000 2.337 84 I HA 0.376 4.551 4.170 0.008 0.000 0.285 84 I C 1.440 177.593 176.117 0.060 0.000 1.041 84 I CA -0.353 60.971 61.300 0.040 0.000 1.199 84 I CB 1.005 39.026 38.000 0.035 0.000 1.370 84 I HN 0.043 nan 8.210 nan 0.000 0.470 85 T N 2.931 117.518 114.554 0.055 0.000 2.699 85 T HA -0.222 4.133 4.350 0.008 0.000 0.268 85 T C 1.271 176.013 174.700 0.071 0.000 1.036 85 T CA 2.195 64.333 62.100 0.063 0.000 1.147 85 T CB -0.292 68.606 68.868 0.049 0.000 0.862 85 T HN 0.785 nan 8.240 nan 0.000 0.446 86 D N 0.804 121.240 120.400 0.059 0.000 2.378 86 D HA -0.041 4.604 4.640 0.008 0.000 0.227 86 D C 1.337 177.683 176.300 0.077 0.000 1.012 86 D CA 0.540 54.575 54.000 0.059 0.000 0.905 86 D CB -0.265 40.561 40.800 0.042 0.000 0.895 86 D HN 0.402 nan 8.370 nan 0.000 0.532 87 E N -0.689 119.572 120.200 0.103 0.000 2.538 87 E HA 0.142 4.496 4.350 0.008 0.000 0.207 87 E C -0.155 176.597 176.600 0.253 0.000 1.002 87 E CA -0.587 55.902 56.400 0.148 0.000 0.952 87 E CB 0.510 30.287 29.700 0.128 0.000 1.031 87 E HN 0.156 nan 8.360 nan 0.000 0.476 88 L N 1.326 122.679 121.223 0.217 0.000 2.467 88 L HA 0.142 4.487 4.340 0.008 0.000 0.270 88 L C 0.119 177.098 176.870 0.183 0.000 1.205 88 L CA 0.245 55.245 54.840 0.268 0.000 0.828 88 L CB 0.447 42.616 42.059 0.182 0.000 1.101 88 L HN 0.049 nan 8.230 nan 0.000 0.479 89 I N 2.201 122.844 120.570 0.122 0.000 2.396 89 I HA 0.093 4.268 4.170 0.008 0.000 0.289 89 I C 0.780 176.939 176.117 0.070 0.000 1.056 89 I CA 0.250 61.550 61.300 0.000 0.000 1.365 89 I CB 0.613 38.543 38.000 -0.117 0.000 1.407 89 I HN 0.805 nan 8.210 nan 0.000 0.509 90 T N 1.400 115.987 114.554 0.055 0.000 2.986 90 T HA 0.448 4.803 4.350 0.008 0.000 0.264 90 T C 0.305 175.033 174.700 0.046 0.000 0.964 90 T CA -0.207 61.927 62.100 0.056 0.000 0.895 90 T CB 0.500 69.397 68.868 0.049 0.000 1.163 90 T HN 0.513 nan 8.240 nan 0.000 0.517 91 A N 1.046 123.890 122.820 0.040 0.000 2.354 91 A HA 0.734 5.059 4.320 0.008 0.000 0.321 91 A C -1.188 176.428 177.584 0.053 0.000 1.125 91 A CA -0.689 51.368 52.037 0.034 0.000 0.799 91 A CB 0.938 19.948 19.000 0.016 0.000 1.293 91 A HN 0.206 nan 8.150 nan 0.000 0.452 92 D N -0.462 119.968 120.400 0.049 0.000 2.304 92 D HA 0.627 5.272 4.640 0.008 0.000 0.247 92 D C 0.619 176.948 176.300 0.047 0.000 1.089 92 D CA 1.497 55.538 54.000 0.068 0.000 0.910 92 D CB 1.459 42.288 40.800 0.047 0.000 1.199 92 D HN 1.045 nan 8.370 nan 0.000 0.426 93 G N -0.728 108.109 108.800 0.061 0.000 2.350 93 G HA2 0.117 4.082 3.960 0.008 0.000 0.276 93 G HA3 0.117 4.082 3.960 0.008 0.000 0.276 93 G C -1.441 173.468 174.900 0.015 0.000 1.313 93 G CA -0.823 44.291 45.100 0.023 0.000 0.903 93 G HN 0.371 nan 8.290 nan 0.000 0.490 94 V N 1.615 121.516 119.914 -0.022 0.000 2.439 94 V HA 0.315 4.440 4.120 0.008 0.000 0.271 94 V C 1.238 177.263 176.094 -0.115 0.000 1.040 94 V CA 0.460 62.738 62.300 -0.038 0.000 1.002 94 V CB 0.719 32.514 31.823 -0.046 0.000 1.000 94 V HN 0.709 nan 8.190 nan 0.000 0.477 95 F N 4.740 124.504 119.950 -0.310 0.000 2.270 95 F HA 0.511 5.043 4.527 0.007 0.000 0.295 95 F C 0.946 176.580 175.800 -0.276 0.000 1.087 95 F CA 0.747 58.457 58.000 -0.483 0.000 1.365 95 F CB 0.290 38.737 39.000 -0.922 0.000 1.056 95 F HN 0.526 nan 8.300 nan 0.000 0.506 96 A N 0.066 122.770 122.820 -0.193 0.000 2.604 96 A HA 0.544 4.869 4.320 0.008 0.000 0.295 96 A C -1.541 176.033 177.584 -0.015 0.000 1.067 96 A CA -0.811 51.123 52.037 -0.171 0.000 0.683 96 A CB 0.601 19.677 19.000 0.127 0.000 1.281 96 A HN 0.282 nan 8.150 nan 0.000 0.407 97 N N 0.196 118.880 118.700 -0.027 0.000 2.372 97 N HA 0.617 5.362 4.740 0.008 0.000 0.285 97 N C -1.265 174.234 175.510 -0.019 0.000 1.008 97 N CA -0.315 52.724 53.050 -0.017 0.000 0.880 97 N CB 1.764 40.219 38.487 -0.054 0.000 1.239 97 N HN 0.566 nan 8.380 nan 0.000 0.484 98 I N 2.078 122.615 120.570 -0.056 0.000 2.354 98 I HA 0.320 4.495 4.170 0.008 0.000 0.292 98 I C -0.316 175.610 176.117 -0.318 0.000 0.989 98 I CA -0.715 60.438 61.300 -0.245 0.000 1.188 98 I CB 1.179 38.923 38.000 -0.426 0.000 1.342 98 I HN 0.181 nan 8.210 nan 0.000 0.457 99 K N 5.840 126.045 120.400 -0.324 0.000 2.235 99 K HA 0.599 4.924 4.320 0.008 0.000 0.266 99 K C -1.196 175.245 176.600 -0.265 0.000 0.980 99 K CA -0.255 55.914 56.287 -0.197 0.000 0.849 99 K CB 0.823 33.262 32.500 -0.101 0.000 1.098 99 K HN 0.203 nan 8.250 nan 0.000 0.445 100 F N 1.067 120.989 119.950 -0.047 0.000 2.522 100 F HA 0.467 5.002 4.527 0.014 0.000 0.324 100 F C 0.379 176.162 175.800 -0.028 0.000 1.077 100 F CA -0.856 57.107 58.000 -0.063 0.000 0.944 100 F CB 1.817 40.780 39.000 -0.063 0.000 1.175 100 F HN 0.175 nan 8.300 nan 0.000 0.468 101 K N 2.716 123.234 120.400 0.197 0.000 2.206 101 K HA 0.588 4.913 4.320 0.008 0.000 0.264 101 K C -1.460 175.197 176.600 0.095 0.000 0.967 101 K CA -0.724 55.629 56.287 0.111 0.000 0.844 101 K CB 0.916 33.461 32.500 0.075 0.000 1.099 101 K HN 0.459 nan 8.250 nan 0.000 0.441 102 L N 4.370 125.630 121.223 0.061 0.000 2.331 102 L HA 0.296 4.641 4.340 0.008 0.000 0.278 102 L C 0.312 177.200 176.870 0.029 0.000 1.106 102 L CA 0.275 55.134 54.840 0.031 0.000 0.824 102 L CB 0.925 42.994 42.059 0.018 0.000 1.142 102 L HN 0.598 nan 8.230 nan 0.000 0.443 103 K N 0.767 121.181 120.400 0.024 0.000 2.148 103 K HA 0.532 4.857 4.320 0.008 0.000 0.239 103 K C 0.170 176.779 176.600 0.015 0.000 1.018 103 K CA -0.721 55.580 56.287 0.024 0.000 0.923 103 K CB 0.947 33.465 32.500 0.030 0.000 1.117 103 K HN 0.690 nan 8.250 nan 0.000 0.477 104 S N -0.267 115.442 115.700 0.015 0.000 2.584 104 S HA 0.330 4.805 4.470 0.008 0.000 0.270 104 S C 0.060 174.664 174.600 0.008 0.000 1.346 104 S CA -0.829 57.378 58.200 0.011 0.000 1.018 104 S CB 0.525 63.731 63.200 0.010 0.000 0.899 104 S HN 0.443 nan 8.310 nan 0.000 0.542 105 V N -1.662 118.255 119.914 0.006 0.000 3.049 105 V HA 0.543 4.667 4.120 0.008 0.000 0.309 105 V C 0.571 176.668 176.094 0.004 0.000 1.148 105 V CA -0.736 61.567 62.300 0.004 0.000 0.990 105 V CB 1.014 32.838 31.823 0.001 0.000 1.039 105 V HN 0.831 nan 8.190 nan 0.000 0.430 106 T N 1.441 115.997 114.554 0.003 0.000 2.896 106 T HA 0.456 4.811 4.350 0.008 0.000 0.263 106 T C 0.630 175.332 174.700 0.003 0.000 1.050 106 T CA 1.731 63.833 62.100 0.003 0.000 1.140 106 T CB 0.075 68.945 68.868 0.003 0.000 0.877 106 T HN 1.412 nan 8.240 nan 0.000 0.457 107 A N 0.523 123.344 122.820 0.002 0.000 2.566 107 A HA 0.642 4.967 4.320 0.008 0.000 0.292 107 A C -0.622 176.963 177.584 0.002 0.000 1.112 107 A CA -0.851 51.187 52.037 0.002 0.000 0.707 107 A CB 1.068 20.070 19.000 0.002 0.000 1.302 107 A HN 0.182 nan 8.150 nan 0.000 0.409 108 K N 0.690 121.091 120.400 0.002 0.000 2.504 108 K HA 0.207 4.532 4.320 0.008 0.000 0.278 108 K C -0.871 175.729 176.600 0.000 0.000 1.025 108 K CA 1.083 57.370 56.287 0.001 0.000 1.093 108 K CB 0.003 32.504 32.500 0.002 0.000 0.873 108 K HN 0.621 nan 8.250 nan 0.000 0.483 109 T N 3.214 117.767 114.554 -0.002 0.000 2.921 109 T HA 0.193 4.547 4.350 0.008 0.000 0.297 109 T C -1.054 173.641 174.700 -0.008 0.000 1.013 109 T CA -0.701 61.397 62.100 -0.004 0.000 0.990 109 T CB 1.798 70.662 68.868 -0.006 0.000 1.023 109 T HN 0.453 nan 8.240 nan 0.000 0.447 110 T N 2.725 117.276 114.554 -0.005 0.000 2.801 110 T HA 0.494 4.849 4.350 0.008 0.000 0.306 110 T C 0.021 174.716 174.700 -0.009 0.000 1.020 110 T CA -0.339 61.757 62.100 -0.007 0.000 0.948 110 T CB 1.023 69.892 68.868 0.001 0.000 0.962 110 T HN 0.598 nan 8.240 nan 0.000 0.465 111 T N 5.647 120.187 114.554 -0.023 0.000 2.824 111 T HA 0.535 4.890 4.350 0.008 0.000 0.280 111 T C -2.593 172.096 174.700 -0.018 0.000 0.995 111 T CA -2.404 59.683 62.100 -0.022 0.000 1.009 111 T CB 0.912 69.758 68.868 -0.037 0.000 0.955 111 T HN 0.222 nan 8.240 nan 0.000 0.452 112 P HA 0.317 nan 4.420 nan 0.000 0.278 112 P C -1.111 176.222 177.300 0.054 0.000 1.238 112 P CA -0.388 62.732 63.100 0.034 0.000 0.794 112 P CB 0.969 32.697 31.700 0.048 0.000 0.955 113 V N 3.269 123.231 119.914 0.080 0.000 2.326 113 V HA 0.379 4.503 4.120 0.008 0.000 0.281 113 V C 0.657 176.821 176.094 0.117 0.000 1.015 113 V CA -0.223 62.161 62.300 0.140 0.000 0.823 113 V CB 1.101 33.034 31.823 0.184 0.000 1.009 113 V HN 0.786 nan 8.190 nan 0.000 0.436 114 T N 1.262 115.893 114.554 0.128 0.000 2.924 114 T HA 0.731 5.086 4.350 0.008 0.000 0.291 114 T C -0.566 174.204 174.700 0.117 0.000 1.045 114 T CA -0.614 61.564 62.100 0.129 0.000 1.015 114 T CB 1.494 70.453 68.868 0.152 0.000 1.103 114 T HN 0.093 nan 8.240 nan 0.000 0.496 115 F N 1.680 121.733 119.950 0.173 0.000 2.495 115 F HA 0.505 5.034 4.527 0.003 0.000 0.365 115 F C 1.123 177.041 175.800 0.197 0.000 1.090 115 F CA 0.098 58.222 58.000 0.208 0.000 1.235 115 F CB 0.793 39.867 39.000 0.123 0.000 1.119 115 F HN 0.478 nan 8.300 nan 0.000 0.562 116 K N 1.374 122.015 120.400 0.401 0.000 2.433 116 K HA 0.260 4.584 4.320 0.008 0.000 0.252 116 K C -0.645 176.122 176.600 0.278 0.000 1.015 116 K CA -1.030 55.421 56.287 0.273 0.000 0.860 116 K CB 1.576 34.193 32.500 0.195 0.000 1.359 116 K HN 0.497 nan 8.250 nan 0.000 0.452 117 D N 0.799 121.284 120.400 0.141 0.000 2.782 117 D HA -0.253 4.392 4.640 0.008 0.000 0.231 117 D C 0.737 177.151 176.300 0.189 0.000 1.163 117 D CA 1.634 55.680 54.000 0.077 0.000 0.680 117 D CB -1.501 39.211 40.800 -0.147 0.000 1.062 117 D HN 0.967 nan 8.370 nan 0.000 0.425 118 G N -0.408 108.537 108.800 0.242 0.000 2.581 118 G HA2 0.147 4.112 3.960 0.008 0.000 0.291 118 G HA3 0.147 4.112 3.960 0.008 0.000 0.291 118 G C 0.538 175.666 174.900 0.380 0.000 1.277 118 G CA 0.991 46.249 45.100 0.262 0.000 0.959 118 G HN 1.488 nan 8.290 nan 0.000 0.554 119 G N -2.518 106.462 108.800 0.299 0.000 2.367 119 G HA2 0.736 4.701 3.960 0.008 0.000 0.272 119 G HA3 0.736 4.701 3.960 0.008 0.000 0.272 119 G C -0.732 174.244 174.900 0.127 0.000 1.271 119 G CA 1.058 46.310 45.100 0.254 0.000 0.893 119 G HN 2.713 nan 8.290 nan 0.000 0.485 120 A N -1.106 121.664 122.820 -0.083 0.000 2.547 120 A HA 0.855 5.180 4.320 0.008 0.000 0.297 120 A C -1.934 175.450 177.584 -0.334 0.000 1.056 120 A CA -0.518 51.487 52.037 -0.053 0.000 0.688 120 A CB 1.188 20.181 19.000 -0.011 0.000 1.282 120 A HN 1.313 nan 8.150 nan 0.000 0.400 121 F N 0.746 120.731 119.950 0.058 0.000 2.585 121 F HA 0.632 5.163 4.527 0.007 0.000 0.319 121 F C 0.639 176.461 175.800 0.038 0.000 1.165 121 F CA -0.174 57.851 58.000 0.040 0.000 0.949 121 F CB 2.906 41.874 39.000 -0.053 0.000 1.218 121 F HN 0.862 nan 8.300 nan 0.000 0.453 122 G N 1.626 110.554 108.800 0.212 0.000 2.542 122 G HA2 0.541 4.506 3.960 0.008 0.000 0.311 122 G HA3 0.541 4.506 3.960 0.008 0.000 0.311 122 G C -1.452 173.544 174.900 0.160 0.000 1.298 122 G CA -0.756 44.436 45.100 0.153 0.000 0.973 122 G HN 0.563 nan 8.290 nan 0.000 0.487 123 D N -0.134 120.335 120.400 0.116 0.000 2.433 123 D HA 0.382 5.027 4.640 0.008 0.000 0.255 123 D C 1.637 178.006 176.300 0.114 0.000 1.226 123 D CA 0.089 54.153 54.000 0.107 0.000 1.015 123 D CB 0.523 41.364 40.800 0.067 0.000 1.091 123 D HN 0.435 nan 8.370 nan 0.000 0.527 124 G N -1.486 107.379 108.800 0.108 0.000 2.462 124 G HA2 -0.231 3.734 3.960 0.008 0.000 0.220 124 G HA3 -0.231 3.734 3.960 0.008 0.000 0.220 124 G C 1.302 176.250 174.900 0.080 0.000 1.121 124 G CA 1.323 46.486 45.100 0.106 0.000 0.758 124 G HN 0.727 nan 8.290 nan 0.000 0.559 125 T N -1.936 112.657 114.554 0.065 0.000 3.219 125 T HA 0.250 4.604 4.350 0.008 0.000 0.249 125 T C 1.449 176.179 174.700 0.049 0.000 1.099 125 T CA 0.524 62.654 62.100 0.050 0.000 0.988 125 T CB -0.342 68.550 68.868 0.039 0.000 0.999 125 T HN 0.280 nan 8.240 nan 0.000 0.550 126 M N -0.192 119.445 119.600 0.060 0.000 2.921 126 M HA -0.149 4.335 4.480 0.008 0.000 0.206 126 M C -0.277 176.054 176.300 0.050 0.000 0.574 126 M CA 0.365 55.699 55.300 0.055 0.000 0.746 126 M CB -3.170 29.455 32.600 0.042 0.000 2.693 126 M HN 0.394 nan 8.290 nan 0.000 0.439 127 S N 0.450 116.181 115.700 0.052 0.000 2.549 127 S HA 0.504 4.979 4.470 0.008 0.000 0.297 127 S C 0.276 174.908 174.600 0.054 0.000 1.115 127 S CA -0.924 57.303 58.200 0.045 0.000 1.059 127 S CB 3.026 66.246 63.200 0.034 0.000 1.046 127 S HN 0.317 nan 8.310 nan 0.000 0.506 128 K N 2.108 122.538 120.400 0.049 0.000 2.484 128 K HA 0.132 4.456 4.320 0.008 0.000 0.280 128 K C -0.255 176.373 176.600 0.047 0.000 1.013 128 K CA -0.057 56.265 56.287 0.058 0.000 1.029 128 K CB 0.217 32.746 32.500 0.047 0.000 0.902 128 K HN 0.639 nan 8.250 nan 0.000 0.481 129 I N 5.150 125.757 120.570 0.061 0.000 2.421 129 I HA 0.013 4.188 4.170 0.008 0.000 0.291 129 I C 1.145 177.252 176.117 -0.017 0.000 1.089 129 I CA -0.012 61.296 61.300 0.013 0.000 1.354 129 I CB 0.834 38.834 38.000 -0.001 0.000 1.413 129 I HN 0.936 nan 8.210 nan 0.000 0.513 130 A N 5.435 128.238 122.820 -0.029 0.000 1.870 130 A HA -0.200 4.125 4.320 0.008 0.000 0.219 130 A C 1.291 178.836 177.584 -0.065 0.000 1.224 130 A CA 1.963 53.977 52.037 -0.037 0.000 0.650 130 A CB -0.450 18.527 19.000 -0.038 0.000 0.836 130 A HN 0.671 nan 8.150 nan 0.000 0.454 131 S N -2.025 113.613 115.700 -0.103 0.000 2.521 131 S HA 0.572 5.047 4.470 0.008 0.000 0.295 131 S C -1.193 173.267 174.600 -0.233 0.000 1.098 131 S CA -0.568 57.547 58.200 -0.142 0.000 0.999 131 S CB 1.620 64.747 63.200 -0.121 0.000 1.034 131 S HN 0.514 nan 8.310 nan 0.000 0.483 132 V N 4.211 123.949 119.914 -0.293 0.000 2.525 132 V HA 0.437 4.561 4.120 0.008 0.000 0.299 132 V C -0.216 175.629 176.094 -0.416 0.000 1.034 132 V CA -0.677 61.342 62.300 -0.469 0.000 0.863 132 V CB 1.901 33.291 31.823 -0.721 0.000 0.999 132 V HN 0.928 nan 8.190 nan 0.000 0.423 133 T N 5.700 120.013 114.554 -0.403 0.000 2.738 133 T HA 0.367 4.722 4.350 0.008 0.000 0.298 133 T C -0.120 174.318 174.700 -0.435 0.000 0.962 133 T CA -0.384 61.515 62.100 -0.335 0.000 0.972 133 T CB 0.237 68.961 68.868 -0.239 0.000 0.928 133 T HN 0.528 nan 8.240 nan 0.000 0.474 134 K N 2.644 122.747 120.400 -0.495 0.000 2.185 134 K HA 0.562 4.887 4.320 0.008 0.000 0.269 134 K C -0.329 176.073 176.600 -0.331 0.000 0.987 134 K CA -0.680 55.168 56.287 -0.733 0.000 0.865 134 K CB 1.365 33.141 32.500 -1.208 0.000 1.090 134 K HN 0.374 nan 8.250 nan 0.000 0.450 135 T N 2.371 116.863 114.554 -0.104 0.000 2.881 135 T HA 0.260 4.615 4.350 0.008 0.000 0.291 135 T C -0.455 174.407 174.700 0.269 0.000 0.990 135 T CA -1.006 61.138 62.100 0.074 0.000 0.976 135 T CB 0.741 69.626 68.868 0.029 0.000 0.970 135 T HN 0.435 nan 8.240 nan 0.000 0.438 136 N N 1.465 120.308 118.700 0.239 0.000 2.444 136 N HA 0.526 5.271 4.740 0.008 0.000 0.255 136 N C 0.585 176.178 175.510 0.137 0.000 1.255 136 N CA -0.059 53.122 53.050 0.219 0.000 0.933 136 N CB 1.059 39.652 38.487 0.177 0.000 1.143 136 N HN 0.802 nan 8.380 nan 0.000 0.453 137 G N -1.240 107.628 108.800 0.113 0.000 3.209 137 G HA2 0.700 4.665 3.960 0.008 0.000 0.236 137 G HA3 0.700 4.665 3.960 0.008 0.000 0.236 137 G C -1.016 173.929 174.900 0.074 0.000 1.329 137 G CA -0.367 44.788 45.100 0.092 0.000 1.015 137 G HN 0.701 nan 8.290 nan 0.000 0.571 138 S N -2.842 112.893 115.700 0.059 0.000 2.636 138 S HA 0.624 5.099 4.470 0.008 0.000 0.266 138 S C -1.854 172.749 174.600 0.005 0.000 1.147 138 S CA -0.652 57.562 58.200 0.024 0.000 0.815 138 S CB 1.559 64.771 63.200 0.021 0.000 1.119 138 S HN 1.102 nan 8.310 nan 0.000 0.470 139 V N 1.209 121.098 119.914 -0.042 0.000 2.577 139 V HA 0.642 4.767 4.120 0.008 0.000 0.303 139 V C -0.511 175.560 176.094 -0.039 0.000 1.042 139 V CA -0.416 61.852 62.300 -0.053 0.000 0.872 139 V CB 1.954 33.685 31.823 -0.155 0.000 0.998 139 V HN 1.026 nan 8.190 nan 0.000 0.423 140 T N 6.169 120.714 114.554 -0.016 0.000 2.767 140 T HA 0.636 4.991 4.350 0.008 0.000 0.284 140 T C -0.215 174.479 174.700 -0.010 0.000 0.973 140 T CA -0.063 62.031 62.100 -0.010 0.000 0.996 140 T CB 0.625 69.494 68.868 0.001 0.000 0.927 140 T HN 0.404 nan 8.240 nan 0.000 0.456 141 I N 3.225 123.788 120.570 -0.012 0.000 2.355 141 I HA 0.297 4.472 4.170 0.008 0.000 0.288 141 I C -0.163 175.953 176.117 -0.002 0.000 0.999 141 I CA -0.656 60.640 61.300 -0.007 0.000 1.163 141 I CB 1.270 39.263 38.000 -0.012 0.000 1.316 141 I HN 0.449 nan 8.210 nan 0.000 0.454 142 D N 8.953 129.354 120.400 0.002 0.000 2.392 142 D HA 0.318 4.963 4.640 0.008 0.000 0.228 142 D C -2.458 173.845 176.300 0.005 0.000 1.074 142 D CA -1.741 52.261 54.000 0.004 0.000 0.838 142 D CB 1.807 42.610 40.800 0.005 0.000 1.067 142 D HN 0.111 nan 8.370 nan 0.000 0.511 143 P HA 0.129 nan 4.420 nan 0.000 0.259 143 P C -0.159 177.145 177.300 0.005 0.000 1.155 143 P CA 0.348 63.451 63.100 0.005 0.000 0.759 143 P CB 0.623 32.326 31.700 0.004 0.000 0.753 144 G N 0.000 108.804 108.800 0.006 0.000 5.446 144 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 144 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 144 G CA 0.000 45.104 45.100 0.006 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925