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 1aq3_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYSI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 S N 0.231 115.986 115.700 0.093 0.000 2.548 2 S HA 0.538 5.008 4.470 0.000 0.000 0.278 2 S C -0.397 174.292 174.600 0.148 0.000 1.150 2 S CA 0.111 58.391 58.200 0.133 0.000 0.907 2 S CB 0.942 64.229 63.200 0.144 0.000 1.108 2 S HN 1.553 nan 8.310 nan 0.000 0.459 3 N N 2.138 120.953 118.700 0.191 0.000 2.184 3 N HA 0.133 4.873 4.740 0.000 0.000 0.206 3 N C -0.374 175.354 175.510 0.363 0.000 1.151 3 N CA -0.167 53.005 53.050 0.204 0.000 0.878 3 N CB -0.030 38.544 38.487 0.145 0.000 1.014 3 N HN 0.384 nan 8.380 nan 0.000 0.512 4 F N 3.226 123.268 119.950 0.153 0.000 2.573 4 F HA 0.424 4.951 4.527 0.000 0.000 0.349 4 F C -0.012 175.890 175.800 0.171 0.000 1.213 4 F CA -0.817 57.247 58.000 0.106 0.000 1.300 4 F CB -0.715 38.225 39.000 -0.100 0.000 1.661 4 F HN 0.047 nan 8.300 nan 0.000 0.616 5 T N -0.227 114.516 114.554 0.315 0.000 2.831 5 T HA 0.351 4.701 4.350 0.000 0.000 0.287 5 T C -0.422 174.525 174.700 0.412 0.000 1.070 5 T CA -0.987 61.228 62.100 0.191 0.000 1.010 5 T CB 1.509 70.469 68.868 0.154 0.000 1.264 5 T HN 0.354 nan 8.240 nan 0.000 0.532 6 Q N 0.341 120.275 119.800 0.223 0.000 2.392 6 Q HA 0.509 4.849 4.340 0.000 0.000 0.262 6 Q C -1.184 174.970 176.000 0.256 0.000 1.003 6 Q CA -0.401 55.519 55.803 0.195 0.000 0.888 6 Q CB 0.175 28.952 28.738 0.065 0.000 1.260 6 Q HN 0.647 nan 8.270 nan 0.000 0.435 7 F N -0.655 119.264 119.950 -0.053 0.000 2.693 7 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 7 F C -1.849 173.873 175.800 -0.129 0.000 1.129 7 F CA -1.328 56.607 58.000 -0.107 0.000 0.948 7 F CB 0.668 39.566 39.000 -0.169 0.000 1.315 7 F HN 0.138 nan 8.300 nan 0.000 0.447 8 V N 3.781 123.716 119.914 0.035 0.000 2.408 8 V HA 0.128 4.248 4.120 0.000 0.000 0.267 8 V C 0.621 176.671 176.094 -0.074 0.000 1.047 8 V CA -0.134 62.108 62.300 -0.097 0.000 0.937 8 V CB 0.685 32.483 31.823 -0.041 0.000 0.999 8 V HN 0.914 nan 8.190 nan 0.000 0.472 9 L N 6.540 127.593 121.223 -0.283 0.000 2.084 9 L HA 0.237 4.577 4.340 0.000 0.000 0.202 9 L C 0.787 177.580 176.870 -0.128 0.000 1.074 9 L CA 1.731 56.451 54.840 -0.200 0.000 0.757 9 L CB 0.452 42.300 42.059 -0.352 0.000 0.918 9 L HN 0.438 nan 8.230 nan 0.000 0.444 10 V N 1.396 121.188 119.914 -0.204 0.000 2.334 10 V HA 0.288 4.408 4.120 0.000 0.000 0.281 10 V C -0.876 175.151 176.094 -0.111 0.000 1.016 10 V CA -0.901 61.316 62.300 -0.138 0.000 0.832 10 V CB 1.041 32.763 31.823 -0.168 0.000 0.999 10 V HN 0.120 nan 8.190 nan 0.000 0.439 11 D N 4.479 124.842 120.400 -0.063 0.000 2.411 11 D HA 0.155 4.795 4.640 0.000 0.000 0.225 11 D C -0.218 176.059 176.300 -0.039 0.000 1.156 11 D CA -0.097 53.874 54.000 -0.048 0.000 0.874 11 D CB 0.580 41.362 40.800 -0.029 0.000 1.034 11 D HN 0.435 nan 8.370 nan 0.000 0.502 12 N N 3.112 121.785 118.700 -0.045 0.000 3.112 12 N HA 0.295 5.035 4.740 0.000 0.000 0.270 12 N C 0.956 176.449 175.510 -0.028 0.000 1.385 12 N CA -0.016 53.014 53.050 -0.033 0.000 0.986 12 N CB 1.012 39.477 38.487 -0.037 0.000 1.261 12 N HN 0.723 nan 8.380 nan 0.000 0.495 13 G N 1.502 110.288 108.800 -0.022 0.000 2.574 13 G HA2 -0.326 3.634 3.960 0.000 0.000 0.301 13 G HA3 -0.326 3.634 3.960 0.000 0.000 0.301 13 G C 0.562 175.449 174.900 -0.023 0.000 1.166 13 G CA 0.278 45.367 45.100 -0.019 0.000 0.971 13 G HN 0.571 nan 8.290 nan 0.000 0.542 14 G N -0.382 108.404 108.800 -0.023 0.000 3.651 14 G HA2 0.603 4.563 3.960 0.000 0.000 0.267 14 G HA3 0.603 4.563 3.960 0.000 0.000 0.267 14 G C 0.195 175.077 174.900 -0.029 0.000 1.009 14 G CA 1.518 46.602 45.100 -0.025 0.000 0.866 14 G HN 1.835 nan 8.290 nan 0.000 0.488 15 T N -2.996 111.541 114.554 -0.029 0.000 3.011 15 T HA 0.539 4.889 4.350 0.000 0.000 0.303 15 T C 0.669 175.348 174.700 -0.034 0.000 0.997 15 T CA 0.071 62.153 62.100 -0.030 0.000 1.007 15 T CB 1.558 70.412 68.868 -0.022 0.000 1.017 15 T HN 1.314 nan 8.240 nan 0.000 0.443 16 G N 2.147 110.921 108.800 -0.042 0.000 2.144 16 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 16 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 16 G C -0.424 174.434 174.900 -0.070 0.000 0.988 16 G CA -0.412 44.660 45.100 -0.047 0.000 0.659 16 G HN 0.827 nan 8.290 nan 0.000 0.522 17 D N 0.135 120.488 120.400 -0.078 0.000 2.389 17 D HA 0.439 5.079 4.640 0.000 0.000 0.247 17 D C 0.591 176.795 176.300 -0.160 0.000 1.128 17 D CA 0.108 54.044 54.000 -0.106 0.000 0.884 17 D CB 1.721 42.469 40.800 -0.087 0.000 1.194 17 D HN 0.145 nan 8.370 nan 0.000 0.441 18 V N 2.878 122.647 119.914 -0.242 0.000 2.350 18 V HA 0.286 4.406 4.120 0.000 0.000 0.276 18 V C 0.532 176.410 176.094 -0.359 0.000 1.028 18 V CA -0.353 61.720 62.300 -0.378 0.000 0.860 18 V CB 1.498 32.891 31.823 -0.717 0.000 0.990 18 V HN 0.477 nan 8.190 nan 0.000 0.453 19 T N 4.555 118.930 114.554 -0.298 0.000 2.824 19 T HA 0.564 4.914 4.350 0.000 0.000 0.280 19 T C -0.542 173.975 174.700 -0.305 0.000 0.995 19 T CA -0.308 61.622 62.100 -0.283 0.000 1.009 19 T CB 1.841 70.607 68.868 -0.171 0.000 0.955 19 T HN 0.346 nan 8.240 nan 0.000 0.452 20 V N 2.800 122.461 119.914 -0.422 0.000 2.409 20 V HA 0.760 4.880 4.120 0.000 0.000 0.291 20 V C -0.151 175.854 176.094 -0.148 0.000 1.020 20 V CA -0.584 61.515 62.300 -0.334 0.000 0.848 20 V CB 1.343 32.831 31.823 -0.560 0.000 0.990 20 V HN 1.083 nan 8.190 nan 0.000 0.430 21 A N 7.642 130.473 122.820 0.018 0.000 2.320 21 A HA 0.934 5.254 4.320 0.000 0.000 0.334 21 A C -2.794 174.824 177.584 0.057 0.000 1.147 21 A CA -2.038 50.043 52.037 0.073 0.000 0.820 21 A CB 1.262 20.253 19.000 -0.015 0.000 1.218 21 A HN 0.639 nan 8.150 nan 0.000 0.482 22 P HA 0.023 nan 4.420 nan 0.000 0.264 22 P C 0.606 177.684 177.300 -0.369 0.000 1.183 22 P CA 0.839 63.467 63.100 -0.787 0.000 0.763 22 P CB 0.994 31.866 31.700 -1.380 0.000 0.807 23 S N 1.921 117.504 115.700 -0.194 0.000 2.727 23 S HA 0.128 4.598 4.470 0.000 0.000 0.249 23 S C 0.270 174.920 174.600 0.083 0.000 1.079 23 S CA -0.103 58.086 58.200 -0.019 0.000 0.912 23 S CB 0.076 63.290 63.200 0.023 0.000 0.861 23 S HN 0.556 nan 8.310 nan 0.000 0.484 24 N N -0.503 118.309 118.700 0.187 0.000 2.647 24 N HA 0.208 4.948 4.740 0.000 0.000 0.259 24 N C -2.323 173.294 175.510 0.178 0.000 1.098 24 N CA -0.251 52.907 53.050 0.179 0.000 0.984 24 N CB 1.378 39.927 38.487 0.104 0.000 1.683 24 N HN 0.150 nan 8.380 nan 0.000 0.501 25 F N 2.692 122.600 119.950 -0.071 0.000 2.679 25 F HA 0.540 5.067 4.527 -0.000 0.000 0.354 25 F C -0.507 175.199 175.800 -0.157 0.000 1.423 25 F CA -0.855 56.981 58.000 -0.273 0.000 1.141 25 F CB -0.167 38.514 39.000 -0.531 0.000 1.168 25 F HN 0.536 nan 8.300 nan 0.000 0.530 26 A N 1.307 124.211 122.820 0.140 0.000 2.331 26 A HA 0.459 4.779 4.320 0.000 0.000 0.283 26 A C 0.642 178.246 177.584 0.033 0.000 1.142 26 A CA -0.105 51.954 52.037 0.036 0.000 0.812 26 A CB -0.155 18.866 19.000 0.034 0.000 1.074 26 A HN 0.668 nan 8.150 nan 0.000 0.497 27 N N 0.840 119.519 118.700 -0.034 0.000 2.735 27 N HA -0.193 4.547 4.740 0.000 0.000 0.248 27 N C 0.803 176.317 175.510 0.006 0.000 1.083 27 N CA 1.322 54.357 53.050 -0.025 0.000 0.703 27 N CB -1.224 37.264 38.487 0.001 0.000 1.005 27 N HN 2.003 nan 8.380 nan 0.000 0.550 28 G N -2.040 106.754 108.800 -0.010 0.000 2.166 28 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 28 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 28 G C 0.006 175.069 174.900 0.273 0.000 0.986 28 G CA 0.430 45.608 45.100 0.130 0.000 0.683 28 G HN 0.497 nan 8.290 nan 0.000 0.527 29 V N 0.809 120.868 119.914 0.241 0.000 2.350 29 V HA 0.742 4.862 4.120 0.000 0.000 0.285 29 V C 0.640 176.737 176.094 0.005 0.000 1.014 29 V CA -0.465 61.906 62.300 0.119 0.000 0.831 29 V CB 1.295 33.171 31.823 0.089 0.000 1.000 29 V HN 0.992 nan 8.190 nan 0.000 0.433 30 A N 4.351 126.970 122.820 -0.335 0.000 2.366 30 A HA 0.641 4.961 4.320 0.000 0.000 0.272 30 A C -0.016 177.410 177.584 -0.263 0.000 1.135 30 A CA -0.246 51.296 52.037 -0.824 0.000 0.804 30 A CB 0.460 18.599 19.000 -1.436 0.000 1.064 30 A HN 0.859 nan 8.150 nan 0.000 0.499 31 E N 2.522 122.631 120.200 -0.152 0.000 2.238 31 E HA 0.495 4.845 4.350 0.000 0.000 0.267 31 E C -1.586 175.077 176.600 0.105 0.000 0.887 31 E CA -0.589 55.876 56.400 0.109 0.000 0.769 31 E CB 1.180 30.946 29.700 0.110 0.000 1.187 31 E HN 0.739 nan 8.360 nan 0.000 0.416 32 W N 4.996 126.390 121.300 0.157 0.000 2.839 32 W HA 0.471 5.131 4.660 -0.000 0.000 0.334 32 W C -0.861 175.672 176.519 0.023 0.000 1.064 32 W CA -0.702 56.687 57.345 0.073 0.000 1.236 32 W CB 1.736 31.247 29.460 0.085 0.000 1.405 32 W HN 0.390 nan 8.180 nan 0.000 0.478 33 I N 2.101 122.788 120.570 0.196 0.000 2.730 33 I HA 0.202 4.372 4.170 0.000 0.000 0.298 33 I C 0.586 176.737 176.117 0.057 0.000 1.089 33 I CA -0.763 60.606 61.300 0.115 0.000 1.041 33 I CB 1.835 39.885 38.000 0.084 0.000 1.235 33 I HN 0.304 nan 8.210 nan 0.000 0.423 34 S N 2.983 118.714 115.700 0.051 0.000 2.655 34 S HA 0.449 4.919 4.470 0.000 0.000 0.265 34 S C 0.297 174.904 174.600 0.011 0.000 1.240 34 S CA -0.403 57.797 58.200 0.000 0.000 0.986 34 S CB 1.595 64.800 63.200 0.009 0.000 0.985 34 S HN 0.605 nan 8.310 nan 0.000 0.562 35 S N 0.736 116.428 115.700 -0.013 0.000 2.634 35 S HA 0.415 4.885 4.470 0.000 0.000 0.261 35 S C 0.378 174.980 174.600 0.003 0.000 1.271 35 S CA -0.216 57.980 58.200 -0.007 0.000 0.985 35 S CB -0.692 62.496 63.200 -0.021 0.000 0.968 35 S HN 0.866 nan 8.310 nan 0.000 0.568 36 N N -0.502 118.198 118.700 -0.001 0.000 6.681 36 N HA -0.179 4.561 4.740 0.000 0.000 0.407 36 N C -0.838 174.674 175.510 0.003 0.000 0.934 36 N CA 0.759 53.808 53.050 -0.001 0.000 1.206 36 N CB -1.195 37.291 38.487 -0.003 0.000 0.835 36 N HN 0.671 nan 8.380 nan 0.000 0.310 37 S N 0.947 116.646 115.700 -0.002 0.000 2.810 37 S HA -0.122 4.348 4.470 0.000 0.000 0.329 37 S C 1.503 176.104 174.600 0.001 0.000 1.231 37 S CA 0.509 58.708 58.200 -0.003 0.000 1.042 37 S CB 0.759 63.953 63.200 -0.010 0.000 0.756 37 S HN 0.567 nan 8.310 nan 0.000 0.504 38 R N 3.650 124.153 120.500 0.006 0.000 2.152 38 R HA -0.123 4.217 4.340 0.000 0.000 0.232 38 R C 2.214 178.515 176.300 0.002 0.000 1.117 38 R CA 2.045 58.152 56.100 0.012 0.000 0.981 38 R CB -0.896 29.414 30.300 0.017 0.000 0.870 38 R HN 0.741 nan 8.270 nan 0.000 0.451 39 S N -0.577 115.119 115.700 -0.007 0.000 2.419 39 S HA -0.144 4.326 4.470 0.000 0.000 0.233 39 S C 1.426 175.998 174.600 -0.047 0.000 1.016 39 S CA 1.049 59.237 58.200 -0.019 0.000 0.974 39 S CB -0.159 63.031 63.200 -0.018 0.000 0.786 39 S HN 0.574 nan 8.310 nan 0.000 0.492 40 Q N 0.576 120.348 119.800 -0.048 0.000 2.194 40 Q HA 0.507 4.847 4.340 0.000 0.000 0.214 40 Q C 0.337 176.297 176.000 -0.068 0.000 0.838 40 Q CA -0.023 55.733 55.803 -0.080 0.000 0.972 40 Q CB 0.752 29.453 28.738 -0.063 0.000 1.131 40 Q HN 0.652 nan 8.270 nan 0.000 0.498 41 A N 0.442 123.247 122.820 -0.025 0.000 2.351 41 A HA 0.357 4.677 4.320 0.000 0.000 0.257 41 A C -0.916 176.672 177.584 0.007 0.000 1.087 41 A CA -0.242 51.820 52.037 0.042 0.000 0.798 41 A CB 0.198 19.230 19.000 0.053 0.000 1.033 41 A HN 0.165 nan 8.150 nan 0.000 0.488 42 Y N 0.513 120.779 120.300 -0.058 0.000 2.304 42 Y HA 0.470 5.020 4.550 0.000 0.000 0.327 42 Y C 0.681 176.567 175.900 -0.023 0.000 1.209 42 Y CA 0.477 58.541 58.100 -0.060 0.000 1.299 42 Y CB 1.133 39.542 38.460 -0.085 0.000 1.249 42 Y HN 0.683 nan 8.280 nan 0.000 0.519 43 K N 1.643 122.124 120.400 0.135 0.000 2.468 43 K HA 0.767 5.087 4.320 0.000 0.000 0.252 43 K C -2.289 174.411 176.600 0.166 0.000 0.932 43 K CA -0.623 55.750 56.287 0.143 0.000 0.794 43 K CB 1.583 34.150 32.500 0.112 0.000 1.241 43 K HN 0.484 nan 8.250 nan 0.000 0.428 44 V N 2.825 122.881 119.914 0.237 0.000 2.638 44 V HA 0.485 4.605 4.120 0.000 0.000 0.306 44 V C -0.580 175.766 176.094 0.419 0.000 1.052 44 V CA -0.646 61.819 62.300 0.275 0.000 0.885 44 V CB 1.799 33.759 31.823 0.228 0.000 0.999 44 V HN 1.017 nan 8.190 nan 0.000 0.424 45 T N 0.481 115.236 114.554 0.334 0.000 2.916 45 T HA 0.788 5.138 4.350 0.000 0.000 0.292 45 T C -0.836 174.047 174.700 0.304 0.000 1.055 45 T CA -0.788 61.510 62.100 0.329 0.000 1.009 45 T CB 1.883 70.875 68.868 0.206 0.000 1.118 45 T HN 0.925 nan 8.240 nan 0.000 0.497 46 C N 2.216 121.682 119.300 0.278 0.000 2.985 46 C HA 0.900 5.360 4.460 0.000 0.000 0.332 46 C C -1.069 174.007 174.990 0.143 0.000 1.164 46 C CA 0.203 59.362 59.018 0.236 0.000 1.347 46 C CB 0.668 28.608 27.740 0.332 0.000 1.764 46 C HN 1.544 nan 8.230 nan 0.000 0.489 47 S N 3.687 119.471 115.700 0.140 0.000 2.547 47 S HA 0.862 5.332 4.470 0.000 0.000 0.270 47 S C -1.359 173.253 174.600 0.021 0.000 1.150 47 S CA -0.571 57.680 58.200 0.085 0.000 0.850 47 S CB 1.159 64.403 63.200 0.073 0.000 1.118 47 S HN 1.386 nan 8.310 nan 0.000 0.461 48 V N 1.092 120.959 119.914 -0.079 0.000 2.864 48 V HA 0.931 5.051 4.120 0.000 0.000 0.314 48 V C -0.236 175.755 176.094 -0.173 0.000 1.073 48 V CA -1.028 61.096 62.300 -0.294 0.000 0.956 48 V CB 1.535 33.063 31.823 -0.491 0.000 1.023 48 V HN 1.279 nan 8.190 nan 0.000 0.435 49 R N 1.399 121.786 120.500 -0.189 0.000 2.664 49 R HA 0.574 4.914 4.340 0.000 0.000 0.266 49 R C -1.436 174.796 176.300 -0.115 0.000 1.046 49 R CA -0.943 55.089 56.100 -0.113 0.000 0.885 49 R CB 1.783 32.043 30.300 -0.066 0.000 1.254 49 R HN 0.532 nan 8.270 nan 0.000 0.465 50 Q N 1.576 121.325 119.800 -0.086 0.000 2.472 50 Q HA 0.138 4.478 4.340 0.000 0.000 0.227 50 Q C 0.462 176.430 176.000 -0.053 0.000 1.156 50 Q CA 0.294 56.052 55.803 -0.075 0.000 0.924 50 Q CB 1.034 29.732 28.738 -0.066 0.000 1.354 50 Q HN 0.787 nan 8.270 nan 0.000 0.525 51 S N 1.414 117.086 115.700 -0.047 0.000 2.399 51 S HA -0.089 4.381 4.470 0.000 0.000 0.231 51 S C 0.896 175.484 174.600 -0.020 0.000 1.022 51 S CA 0.821 59.005 58.200 -0.027 0.000 0.983 51 S CB -0.193 62.998 63.200 -0.015 0.000 0.803 51 S HN 0.648 nan 8.310 nan 0.000 0.480 52 S N -0.800 114.886 115.700 -0.024 0.000 2.790 52 S HA 0.790 5.260 4.470 0.000 0.000 0.292 52 S C 0.857 175.440 174.600 -0.028 0.000 1.197 52 S CA -0.306 57.884 58.200 -0.017 0.000 0.851 52 S CB 0.702 63.900 63.200 -0.004 0.000 1.217 52 S HN 0.538 nan 8.310 nan 0.000 0.526 53 A N 0.335 123.142 122.820 -0.020 0.000 1.972 53 A HA 0.025 4.345 4.320 0.000 0.000 0.219 53 A C 1.960 179.508 177.584 -0.059 0.000 1.169 53 A CA 1.511 53.530 52.037 -0.030 0.000 0.635 53 A CB -0.859 18.135 19.000 -0.011 0.000 0.810 53 A HN 0.765 nan 8.150 nan 0.000 0.446 54 Q N -0.801 118.969 119.800 -0.049 0.000 2.319 54 Q HA 0.139 4.479 4.340 0.000 0.000 0.209 54 Q C -0.606 175.328 176.000 -0.111 0.000 0.884 54 Q CA -0.138 55.601 55.803 -0.107 0.000 0.938 54 Q CB 0.329 29.064 28.738 -0.006 0.000 1.098 54 Q HN 0.491 nan 8.270 nan 0.000 0.517 55 N N 1.087 119.751 118.700 -0.060 0.000 2.319 55 N HA 0.376 5.116 4.740 0.000 0.000 0.305 55 N C -0.825 174.651 175.510 -0.056 0.000 1.103 55 N CA -0.377 52.647 53.050 -0.043 0.000 0.815 55 N CB 1.701 40.184 38.487 -0.007 0.000 1.288 55 N HN -0.028 nan 8.380 nan 0.000 0.493 56 R N 0.749 121.217 120.500 -0.053 0.000 2.664 56 R HA 0.458 4.798 4.340 0.000 0.000 0.286 56 R C -0.502 175.757 176.300 -0.068 0.000 0.967 56 R CA -0.703 55.341 56.100 -0.093 0.000 0.933 56 R CB 2.179 32.407 30.300 -0.120 0.000 1.146 56 R HN 0.438 nan 8.270 nan 0.000 0.468 57 K N 2.313 122.640 120.400 -0.121 0.000 2.507 57 K HA 0.298 4.618 4.320 0.000 0.000 0.251 57 K C -1.607 174.932 176.600 -0.102 0.000 0.943 57 K CA -0.531 55.732 56.287 -0.041 0.000 0.794 57 K CB 1.118 33.613 32.500 -0.009 0.000 1.188 57 K HN 0.394 nan 8.250 nan 0.000 0.428 58 Y N 0.854 121.166 120.300 0.020 0.000 2.334 58 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 58 Y C 0.093 176.014 175.900 0.034 0.000 1.130 58 Y CA -0.250 57.867 58.100 0.028 0.000 1.163 58 Y CB 2.210 40.685 38.460 0.025 0.000 1.207 58 Y HN 0.392 nan 8.280 nan 0.000 0.471 59 S N 4.466 120.280 115.700 0.190 0.000 2.707 59 S HA 0.561 5.031 4.470 0.000 0.000 0.312 59 S C -1.067 173.623 174.600 0.150 0.000 1.116 59 S CA -0.602 57.680 58.200 0.137 0.000 1.078 59 S CB 0.280 63.537 63.200 0.095 0.000 0.997 59 S HN 0.303 nan 8.310 nan 0.000 0.477 60 I N 2.988 123.639 120.570 0.134 0.000 2.493 60 I HA 0.574 4.744 4.170 0.000 0.000 0.298 60 I C -0.056 176.133 176.117 0.120 0.000 0.998 60 I CA -0.792 60.585 61.300 0.128 0.000 1.137 60 I CB 1.481 39.535 38.000 0.090 0.000 1.310 60 I HN 0.455 nan 8.210 nan 0.000 0.445 61 K N 4.188 124.671 120.400 0.138 0.000 2.468 61 K HA 0.782 5.102 4.320 0.000 0.000 0.252 61 K C -1.502 175.185 176.600 0.146 0.000 0.932 61 K CA -0.705 55.667 56.287 0.141 0.000 0.794 61 K CB 3.320 35.911 32.500 0.152 0.000 1.241 61 K HN 0.301 nan 8.250 nan 0.000 0.428 62 V N 1.857 121.849 119.914 0.130 0.000 2.789 62 V HA 0.369 4.489 4.120 0.000 0.000 0.311 62 V C -0.986 175.147 176.094 0.064 0.000 1.073 62 V CA -0.865 61.499 62.300 0.108 0.000 0.921 62 V CB 2.194 34.074 31.823 0.095 0.000 1.009 62 V HN 0.748 nan 8.190 nan 0.000 0.426 63 E N 2.335 122.540 120.200 0.008 0.000 2.218 63 E HA 0.589 4.939 4.350 0.000 0.000 0.263 63 E C -1.596 174.868 176.600 -0.228 0.000 0.879 63 E CA -0.593 55.709 56.400 -0.163 0.000 0.762 63 E CB 2.696 32.296 29.700 -0.166 0.000 1.166 63 E HN 0.420 nan 8.360 nan 0.000 0.415 64 V N 5.091 124.824 119.914 -0.302 0.000 2.334 64 V HA 0.345 4.465 4.120 0.000 0.000 0.281 64 V C -2.038 173.757 176.094 -0.498 0.000 1.016 64 V CA -1.708 60.321 62.300 -0.451 0.000 0.832 64 V CB 1.075 32.801 31.823 -0.161 0.000 0.999 64 V HN 0.560 nan 8.190 nan 0.000 0.439 65 P HA 0.361 nan 4.420 nan 0.000 0.282 65 P C -1.164 175.770 177.300 -0.610 0.000 1.259 65 P CA -0.858 61.915 63.100 -0.545 0.000 0.826 65 P CB 1.662 33.077 31.700 -0.475 0.000 1.064 66 K N 2.110 122.033 120.400 -0.796 0.000 2.347 66 K HA 0.284 4.604 4.320 0.000 0.000 0.262 66 K C -0.899 175.355 176.600 -0.576 0.000 1.052 66 K CA -0.770 54.946 56.287 -0.952 0.000 0.946 66 K CB -0.479 30.811 32.500 -2.018 0.000 1.220 66 K HN 0.116 nan 8.250 nan 0.000 0.450 67 V N 3.509 123.206 119.914 -0.361 0.000 2.599 67 V HA 0.438 4.558 4.120 0.000 0.000 0.300 67 V C 0.341 176.322 176.094 -0.189 0.000 1.034 67 V CA 0.841 63.006 62.300 -0.226 0.000 1.115 67 V CB 0.330 32.070 31.823 -0.139 0.000 0.934 67 V HN 0.934 nan 8.190 nan 0.000 0.485 68 A N 4.265 126.998 122.820 -0.145 0.000 2.586 68 A HA 0.769 5.089 4.320 0.000 0.000 0.290 68 A C -0.551 176.991 177.584 -0.069 0.000 1.086 68 A CA -0.607 51.367 52.037 -0.104 0.000 0.665 68 A CB 1.769 20.701 19.000 -0.114 0.000 1.279 68 A HN 0.573 nan 8.150 nan 0.000 0.423 69 T N 1.476 116.002 114.554 -0.047 0.000 2.797 69 T HA 0.536 4.886 4.350 0.000 0.000 0.279 69 T C -0.365 174.321 174.700 -0.023 0.000 0.991 69 T CA -0.167 61.914 62.100 -0.032 0.000 0.979 69 T CB 1.177 70.030 68.868 -0.024 0.000 0.943 69 T HN 0.648 nan 8.240 nan 0.000 0.444 70 Q N 2.308 122.097 119.800 -0.019 0.000 2.257 70 Q HA 0.491 4.831 4.340 0.000 0.000 0.255 70 Q C -1.177 174.820 176.000 -0.006 0.000 0.920 70 Q CA -0.478 55.319 55.803 -0.010 0.000 0.927 70 Q CB 0.871 29.604 28.738 -0.007 0.000 1.229 70 Q HN 0.545 nan 8.270 nan 0.000 0.433 71 T N 3.267 117.820 114.554 -0.002 0.000 2.815 71 T HA 0.493 4.843 4.350 0.000 0.000 0.289 71 T C -1.139 173.562 174.700 0.002 0.000 1.000 71 T CA -0.484 61.615 62.100 -0.001 0.000 0.958 71 T CB 1.256 70.124 68.868 -0.001 0.000 0.944 71 T HN 0.396 nan 8.240 nan 0.000 0.442 72 V N 2.327 122.242 119.914 0.002 0.000 2.524 72 V HA 0.646 4.766 4.120 0.000 0.000 0.297 72 V C 0.932 177.028 176.094 0.003 0.000 1.035 72 V CA -0.352 61.950 62.300 0.003 0.000 0.867 72 V CB 1.329 33.155 31.823 0.004 0.000 1.004 72 V HN 1.171 nan 8.190 nan 0.000 0.426 73 G N 3.450 112.252 108.800 0.003 0.000 2.203 73 G HA2 0.023 3.983 3.960 0.000 0.000 0.263 73 G HA3 0.023 3.983 3.960 0.000 0.000 0.263 73 G C 1.248 176.149 174.900 0.002 0.000 1.012 73 G CA 1.041 46.142 45.100 0.003 0.000 0.749 73 G HN 2.356 nan 8.290 nan 0.000 0.512 74 G N -3.002 105.799 108.800 0.001 0.000 2.241 74 G HA2 -0.071 3.889 3.960 0.000 0.000 0.244 74 G HA3 -0.071 3.889 3.960 0.000 0.000 0.244 74 G C 0.452 175.352 174.900 -0.000 0.000 0.998 74 G CA 0.430 45.530 45.100 0.000 0.000 0.621 74 G HN 1.654 nan 8.290 nan 0.000 0.519 75 V N 3.105 123.019 119.914 -0.000 0.000 2.408 75 V HA 0.483 4.603 4.120 0.000 0.000 0.267 75 V C 0.490 176.583 176.094 -0.002 0.000 1.047 75 V CA 0.014 62.314 62.300 -0.001 0.000 0.937 75 V CB 1.071 32.894 31.823 0.000 0.000 0.999 75 V HN 0.557 nan 8.190 nan 0.000 0.472 76 E N 6.425 126.623 120.200 -0.003 0.000 2.191 76 E HA 0.776 5.126 4.350 0.000 0.000 0.274 76 E C -1.342 175.254 176.600 -0.007 0.000 0.948 76 E CA -0.840 55.557 56.400 -0.005 0.000 0.802 76 E CB 2.256 31.952 29.700 -0.006 0.000 1.137 76 E HN 0.482 nan 8.360 nan 0.000 0.397 77 L N 2.273 123.491 121.223 -0.009 0.000 2.388 77 L HA 0.476 4.816 4.340 0.000 0.000 0.264 77 L C -2.530 174.330 176.870 -0.017 0.000 0.998 77 L CA -2.749 52.085 54.840 -0.011 0.000 0.817 77 L CB 2.595 44.649 42.059 -0.008 0.000 1.338 77 L HN 0.440 nan 8.230 nan 0.000 0.414 78 P HA 0.217 nan 4.420 nan 0.000 0.282 78 P C -0.973 176.306 177.300 -0.034 0.000 1.274 78 P CA -0.239 62.844 63.100 -0.029 0.000 0.770 78 P CB 1.107 32.792 31.700 -0.024 0.000 0.867 79 V N 0.394 120.279 119.914 -0.048 0.000 3.156 79 V HA 0.959 5.079 4.120 0.000 0.000 0.310 79 V C -0.967 175.069 176.094 -0.098 0.000 1.234 79 V CA -1.748 60.519 62.300 -0.056 0.000 1.065 79 V CB 1.687 33.486 31.823 -0.040 0.000 1.088 79 V HN 0.411 nan 8.190 nan 0.000 0.451 80 A N 0.006 122.759 122.820 -0.112 0.000 2.258 80 A HA 0.853 5.173 4.320 0.000 0.000 0.316 80 A C 1.102 178.576 177.584 -0.182 0.000 1.279 80 A CA -0.067 51.853 52.037 -0.194 0.000 0.876 80 A CB 1.043 19.927 19.000 -0.194 0.000 1.170 80 A HN 2.093 nan 8.150 nan 0.000 0.520 81 A N 3.265 125.918 122.820 -0.279 0.000 1.948 81 A HA 0.146 4.466 4.320 0.000 0.000 0.220 81 A C 0.847 178.397 177.584 -0.056 0.000 1.177 81 A CA 1.751 53.669 52.037 -0.197 0.000 0.636 81 A CB -0.427 18.399 19.000 -0.290 0.000 0.815 81 A HN 1.494 nan 8.150 nan 0.000 0.449 82 W N -3.925 117.355 121.300 -0.033 0.000 2.929 82 W HA 0.680 5.340 4.660 -0.000 0.000 0.363 82 W C -1.226 175.241 176.519 -0.086 0.000 1.168 82 W CA -1.162 56.168 57.345 -0.025 0.000 1.163 82 W CB 0.320 29.777 29.460 -0.005 0.000 1.455 82 W HN -0.091 nan 8.180 nan 0.000 0.568 83 R N 0.806 121.500 120.500 0.324 0.000 2.771 83 R HA 0.597 4.937 4.340 0.000 0.000 0.274 83 R C -0.692 175.602 176.300 -0.011 0.000 0.987 83 R CA -0.919 55.166 56.100 -0.024 0.000 0.908 83 R CB 2.647 32.694 30.300 -0.421 0.000 1.213 83 R HN 0.371 nan 8.270 nan 0.000 0.468 84 S N 1.064 116.693 115.700 -0.119 0.000 2.578 84 S HA 0.483 4.953 4.470 0.000 0.000 0.283 84 S C -1.282 173.126 174.600 -0.321 0.000 1.195 84 S CA -0.422 57.743 58.200 -0.058 0.000 1.050 84 S CB 0.625 63.852 63.200 0.045 0.000 1.012 84 S HN 0.333 nan 8.310 nan 0.000 0.511 85 Y N 1.558 121.898 120.300 0.067 0.000 2.338 85 Y HA 0.537 5.087 4.550 0.000 0.000 0.333 85 Y C -0.423 175.507 175.900 0.050 0.000 0.968 85 Y CA -0.891 57.242 58.100 0.055 0.000 1.123 85 Y CB 1.215 39.704 38.460 0.048 0.000 1.165 85 Y HN 0.470 nan 8.280 nan 0.000 0.452 86 L N 4.913 126.237 121.223 0.169 0.000 2.307 86 L HA 0.616 4.956 4.340 0.000 0.000 0.284 86 L C -1.219 175.727 176.870 0.127 0.000 1.023 86 L CA -0.324 54.590 54.840 0.123 0.000 0.810 86 L CB 0.896 43.008 42.059 0.088 0.000 1.231 86 L HN 0.579 nan 8.230 nan 0.000 0.423 87 N N 6.970 125.732 118.700 0.104 0.000 2.410 87 N HA 0.559 5.299 4.740 0.000 0.000 0.287 87 N C -1.359 174.195 175.510 0.072 0.000 1.044 87 N CA -0.351 52.754 53.050 0.092 0.000 0.881 87 N CB 2.044 40.581 38.487 0.084 0.000 1.405 87 N HN 0.743 nan 8.380 nan 0.000 0.490 88 M N -0.222 119.421 119.600 0.073 0.000 2.457 88 M HA 0.605 5.085 4.480 0.000 0.000 0.300 88 M C -1.114 175.230 176.300 0.073 0.000 1.141 88 M CA -0.679 54.659 55.300 0.062 0.000 0.901 88 M CB 2.915 35.544 32.600 0.048 0.000 1.687 88 M HN 0.032 nan 8.290 nan 0.000 0.449 89 E N 2.841 123.081 120.200 0.068 0.000 2.199 89 E HA 0.584 4.934 4.350 0.000 0.000 0.265 89 E C -1.848 174.802 176.600 0.084 0.000 0.882 89 E CA -0.902 55.547 56.400 0.083 0.000 0.759 89 E CB 3.312 33.052 29.700 0.065 0.000 1.148 89 E HN 0.657 nan 8.360 nan 0.000 0.412 90 L N 2.340 123.639 121.223 0.126 0.000 2.342 90 L HA 0.326 4.666 4.340 0.000 0.000 0.276 90 L C -0.834 176.138 176.870 0.169 0.000 0.997 90 L CA -0.146 54.766 54.840 0.120 0.000 0.838 90 L CB 1.715 43.819 42.059 0.075 0.000 1.224 90 L HN 0.324 nan 8.230 nan 0.000 0.416 91 T N 6.660 121.279 114.554 0.108 0.000 2.771 91 T HA 0.607 4.957 4.350 0.000 0.000 0.291 91 T C -0.063 174.693 174.700 0.094 0.000 0.954 91 T CA 0.072 62.228 62.100 0.093 0.000 1.045 91 T CB 0.361 69.265 68.868 0.060 0.000 0.917 91 T HN 0.409 nan 8.240 nan 0.000 0.484 92 I N 5.556 126.187 120.570 0.101 0.000 2.439 92 I HA 0.318 4.488 4.170 0.000 0.000 0.285 92 I C -2.467 173.677 176.117 0.045 0.000 1.021 92 I CA -2.736 58.618 61.300 0.089 0.000 1.091 92 I CB 2.323 40.403 38.000 0.133 0.000 1.242 92 I HN 0.305 nan 8.210 nan 0.000 0.439 93 P HA 0.082 nan 4.420 nan 0.000 0.268 93 P C 1.065 178.302 177.300 -0.105 0.000 1.208 93 P CA -0.158 62.947 63.100 0.008 0.000 0.777 93 P CB 0.593 32.393 31.700 0.166 0.000 0.875 94 I N -2.597 117.765 120.570 -0.346 0.000 3.334 94 I HA -0.057 4.113 4.170 0.000 0.000 0.282 94 I C 0.562 176.421 176.117 -0.430 0.000 1.313 94 I CA 1.168 62.234 61.300 -0.391 0.000 1.396 94 I CB -0.752 36.986 38.000 -0.437 0.000 1.054 94 I HN 0.083 nan 8.210 nan 0.000 0.495 95 F N 2.305 122.266 119.950 0.018 0.000 2.789 95 F HA 0.405 4.932 4.527 -0.000 0.000 0.300 95 F C 1.808 177.618 175.800 0.017 0.000 1.132 95 F CA -0.297 57.712 58.000 0.015 0.000 1.404 95 F CB -0.573 38.434 39.000 0.012 0.000 1.114 95 F HN 0.031 nan 8.300 nan 0.000 0.584 96 A N 1.140 124.039 122.820 0.132 0.000 2.454 96 A HA 0.408 4.728 4.320 0.000 0.000 0.260 96 A C 0.800 178.425 177.584 0.068 0.000 1.106 96 A CA -0.096 51.999 52.037 0.097 0.000 0.780 96 A CB -0.426 18.619 19.000 0.075 0.000 1.044 96 A HN 0.300 nan 8.150 nan 0.000 0.498 97 T N 0.902 115.495 114.554 0.065 0.000 2.770 97 T HA 0.189 4.539 4.350 0.000 0.000 0.281 97 T C 0.990 175.712 174.700 0.037 0.000 0.981 97 T CA -0.179 61.949 62.100 0.048 0.000 0.955 97 T CB 0.301 69.196 68.868 0.045 0.000 1.060 97 T HN 0.483 nan 8.240 nan 0.000 0.531 98 N N 0.337 119.054 118.700 0.029 0.000 2.223 98 N HA -0.054 4.686 4.740 0.000 0.000 0.185 98 N C 2.109 177.629 175.510 0.017 0.000 1.016 98 N CA 1.297 54.360 53.050 0.023 0.000 0.863 98 N CB -0.593 37.906 38.487 0.019 0.000 0.983 98 N HN 0.622 nan 8.380 nan 0.000 0.429 99 S N 0.495 116.205 115.700 0.018 0.000 2.383 99 S HA -0.076 4.394 4.470 0.000 0.000 0.227 99 S C 1.131 175.739 174.600 0.014 0.000 1.026 99 S CA 0.955 59.163 58.200 0.013 0.000 0.981 99 S CB -0.186 63.022 63.200 0.014 0.000 0.818 99 S HN 0.337 nan 8.310 nan 0.000 0.472 100 D N 1.273 121.686 120.400 0.023 0.000 2.117 100 D HA -0.032 4.608 4.640 0.000 0.000 0.198 100 D C 2.009 178.320 176.300 0.018 0.000 0.982 100 D CA 0.799 54.815 54.000 0.025 0.000 0.828 100 D CB -0.555 40.271 40.800 0.042 0.000 0.967 100 D HN 0.372 nan 8.370 nan 0.000 0.464 101 C N 1.016 120.326 119.300 0.017 0.000 2.440 101 C HA -0.058 4.402 4.460 0.000 0.000 0.278 101 C C 2.534 177.515 174.990 -0.016 0.000 1.295 101 C CA 0.293 59.313 59.018 0.004 0.000 1.738 101 C CB -0.781 26.966 27.740 0.012 0.000 1.987 101 C HN 0.403 nan 8.230 nan 0.000 0.492 102 E N 0.445 120.638 120.200 -0.011 0.000 2.150 102 E HA -0.192 4.158 4.350 0.000 0.000 0.193 102 E C 1.965 178.553 176.600 -0.019 0.000 0.985 102 E CA 0.801 57.190 56.400 -0.019 0.000 0.814 102 E CB -0.188 29.505 29.700 -0.012 0.000 0.752 102 E HN 0.526 nan 8.360 nan 0.000 0.466 103 L N 0.796 122.013 121.223 -0.011 0.000 2.109 103 L HA -0.097 4.243 4.340 0.000 0.000 0.207 103 L C 2.003 178.864 176.870 -0.014 0.000 1.086 103 L CA 1.264 56.098 54.840 -0.009 0.000 0.760 103 L CB -0.047 42.012 42.059 -0.001 0.000 0.910 103 L HN 0.087 nan 8.230 nan 0.000 0.437 104 I N -1.706 118.855 120.570 -0.015 0.000 2.226 104 I HA -0.285 3.885 4.170 0.000 0.000 0.245 104 I C 2.293 178.386 176.117 -0.039 0.000 1.100 104 I CA 1.107 62.394 61.300 -0.022 0.000 1.374 104 I CB -0.375 37.613 38.000 -0.021 0.000 1.057 104 I HN 0.049 nan 8.210 nan 0.000 0.413 105 V N 0.832 120.715 119.914 -0.051 0.000 2.343 105 V HA -0.276 3.844 4.120 0.000 0.000 0.247 105 V C 2.386 178.451 176.094 -0.047 0.000 1.051 105 V CA 1.819 64.081 62.300 -0.064 0.000 1.036 105 V CB -0.650 31.129 31.823 -0.075 0.000 0.654 105 V HN 0.389 nan 8.190 nan 0.000 0.451 106 K N 0.215 120.594 120.400 -0.035 0.000 2.148 106 K HA -0.075 4.245 4.320 0.000 0.000 0.204 106 K C 2.262 178.847 176.600 -0.024 0.000 1.050 106 K CA 1.328 57.599 56.287 -0.028 0.000 0.942 106 K CB -0.360 32.128 32.500 -0.021 0.000 0.724 106 K HN 0.478 nan 8.250 nan 0.000 0.446 107 A N 1.096 123.903 122.820 -0.022 0.000 1.969 107 A HA -0.127 4.193 4.320 0.000 0.000 0.218 107 A C 2.067 179.639 177.584 -0.020 0.000 1.169 107 A CA 1.311 53.337 52.037 -0.017 0.000 0.635 107 A CB -0.361 18.631 19.000 -0.013 0.000 0.810 107 A HN 0.175 nan 8.150 nan 0.000 0.445 108 M N -1.114 118.469 119.600 -0.028 0.000 2.200 108 M HA -0.162 4.318 4.480 0.000 0.000 0.265 108 M C 2.349 178.633 176.300 -0.027 0.000 1.066 108 M CA 1.369 56.651 55.300 -0.029 0.000 1.127 108 M CB -0.311 32.263 32.600 -0.044 0.000 1.379 108 M HN 0.485 nan 8.290 nan 0.000 0.420 109 Q N -0.282 119.499 119.800 -0.031 0.000 2.172 109 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 109 Q C 2.196 178.184 176.000 -0.020 0.000 0.964 109 Q CA 1.292 57.079 55.803 -0.027 0.000 0.855 109 Q CB -0.290 28.429 28.738 -0.032 0.000 0.918 109 Q HN 0.648 nan 8.270 nan 0.000 0.444 110 G N 1.218 110.007 108.800 -0.018 0.000 2.402 110 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 110 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 110 G C 1.407 176.300 174.900 -0.013 0.000 1.162 110 G CA 0.521 45.612 45.100 -0.015 0.000 0.777 110 G HN 0.254 nan 8.290 nan 0.000 0.539 111 L N 0.259 121.474 121.223 -0.012 0.000 2.042 111 L HA 0.047 4.387 4.340 0.000 0.000 0.210 111 L C 2.240 179.105 176.870 -0.007 0.000 1.076 111 L CA 1.607 56.441 54.840 -0.010 0.000 0.749 111 L CB -0.198 41.856 42.059 -0.008 0.000 0.893 111 L HN 0.194 nan 8.230 nan 0.000 0.432 112 L N -0.689 120.530 121.223 -0.007 0.000 2.628 112 L HA 0.109 4.449 4.340 0.000 0.000 0.229 112 L C 0.942 177.810 176.870 -0.003 0.000 1.137 112 L CA -0.189 54.650 54.840 -0.003 0.000 0.909 112 L CB -0.500 41.558 42.059 -0.001 0.000 1.137 112 L HN 0.120 nan 8.230 nan 0.000 0.470 113 K N 1.209 121.605 120.400 -0.006 0.000 2.382 113 K HA -0.005 4.315 4.320 0.000 0.000 0.275 113 K C -0.233 176.365 176.600 -0.003 0.000 1.009 113 K CA -0.453 55.831 56.287 -0.006 0.000 0.970 113 K CB 0.591 33.085 32.500 -0.008 0.000 0.934 113 K HN -0.072 nan 8.250 nan 0.000 0.479 114 D N 1.894 122.293 120.400 -0.001 0.000 2.488 114 D HA 0.034 4.674 4.640 0.000 0.000 0.238 114 D C 1.080 177.381 176.300 0.001 0.000 1.138 114 D CA 1.775 55.776 54.000 0.002 0.000 0.873 114 D CB 0.875 41.677 40.800 0.003 0.000 1.183 114 D HN 0.840 nan 8.370 nan 0.000 0.458 115 G N 2.652 111.454 108.800 0.003 0.000 2.268 115 G HA2 -0.278 3.682 3.960 0.000 0.000 0.240 115 G HA3 -0.278 3.682 3.960 0.000 0.000 0.240 115 G C 0.592 175.489 174.900 -0.006 0.000 1.010 115 G CA -0.207 44.893 45.100 0.001 0.000 0.618 115 G HN 0.523 nan 8.290 nan 0.000 0.516 116 N N 1.738 120.434 118.700 -0.008 0.000 2.482 116 N HA 0.409 5.149 4.740 0.000 0.000 0.260 116 N C -0.980 174.518 175.510 -0.019 0.000 1.236 116 N CA -1.247 51.795 53.050 -0.015 0.000 0.938 116 N CB 0.865 39.344 38.487 -0.013 0.000 1.128 116 N HN 0.031 nan 8.380 nan 0.000 0.448 117 P HA -0.174 nan 4.420 nan 0.000 0.217 117 P C 1.236 178.518 177.300 -0.030 0.000 1.162 117 P CA 1.401 64.472 63.100 -0.048 0.000 0.901 117 P CB 0.231 31.893 31.700 -0.064 0.000 0.793 118 I N -0.286 120.273 120.570 -0.017 0.000 2.163 118 I HA -0.122 4.048 4.170 0.000 0.000 0.240 118 I C -0.426 175.695 176.117 0.007 0.000 1.081 118 I CA 1.631 62.929 61.300 -0.004 0.000 1.353 118 I CB -2.030 35.968 38.000 -0.003 0.000 1.054 118 I HN 0.071 nan 8.210 nan 0.000 0.407 119 P HA -0.069 nan 4.420 nan 0.000 0.222 119 P C 1.488 178.800 177.300 0.021 0.000 1.147 119 P CA 1.363 64.472 63.100 0.014 0.000 0.790 119 P CB 0.057 31.763 31.700 0.010 0.000 0.780 120 S N 0.134 115.845 115.700 0.018 0.000 2.414 120 S HA 0.048 4.518 4.470 0.000 0.000 0.227 120 S C 2.205 176.835 174.600 0.051 0.000 1.022 120 S CA 0.988 59.207 58.200 0.031 0.000 0.958 120 S CB -0.694 62.521 63.200 0.024 0.000 0.797 120 S HN 0.184 nan 8.310 nan 0.000 0.493 121 A N 1.924 124.771 122.820 0.045 0.000 1.855 121 A HA 0.004 4.324 4.320 0.000 0.000 0.215 121 A C 2.036 179.654 177.584 0.056 0.000 1.191 121 A CA 1.074 53.154 52.037 0.070 0.000 0.613 121 A CB -0.746 18.284 19.000 0.051 0.000 0.829 121 A HN 0.445 nan 8.150 nan 0.000 0.442 122 I N 0.036 120.629 120.570 0.039 0.000 2.127 122 I HA -0.306 3.864 4.170 0.000 0.000 0.241 122 I C 2.891 179.029 176.117 0.035 0.000 1.075 122 I CA 1.308 62.629 61.300 0.034 0.000 1.334 122 I CB -0.456 37.563 38.000 0.031 0.000 1.040 122 I HN 0.335 nan 8.210 nan 0.000 0.405 123 A N 0.441 123.283 122.820 0.037 0.000 2.131 123 A HA 0.002 4.322 4.320 0.000 0.000 0.220 123 A C 2.126 179.732 177.584 0.037 0.000 1.158 123 A CA 1.710 53.769 52.037 0.037 0.000 0.665 123 A CB -0.566 18.455 19.000 0.035 0.000 0.795 123 A HN 0.489 nan 8.150 nan 0.000 0.460 124 A N -1.442 121.402 122.820 0.040 0.000 2.465 124 A HA 0.359 4.679 4.320 0.000 0.000 0.255 124 A C 0.667 178.267 177.584 0.026 0.000 1.274 124 A CA 0.144 52.204 52.037 0.037 0.000 0.920 124 A CB -0.230 18.802 19.000 0.053 0.000 1.033 124 A HN 0.374 nan 8.150 nan 0.000 0.516 125 N N 0.078 118.791 118.700 0.022 0.000 2.735 125 N HA -0.130 4.610 4.740 0.000 0.000 0.248 125 N C -0.445 175.074 175.510 0.014 0.000 1.083 125 N CA 1.257 54.312 53.050 0.008 0.000 0.703 125 N CB -1.223 37.260 38.487 -0.006 0.000 1.005 125 N HN 0.489 nan 8.380 nan 0.000 0.550 126 S N -1.827 113.897 115.700 0.039 0.000 2.704 126 S HA 0.885 5.355 4.470 0.000 0.000 0.296 126 S C 0.803 175.454 174.600 0.084 0.000 1.138 126 S CA -0.192 58.047 58.200 0.065 0.000 0.875 126 S CB 2.414 65.682 63.200 0.114 0.000 1.151 126 S HN 0.373 nan 8.310 nan 0.000 0.500 127 G N -0.057 108.814 108.800 0.120 0.000 2.971 127 G HA2 0.643 4.603 3.960 0.000 0.000 0.235 127 G HA3 0.643 4.603 3.960 0.000 0.000 0.235 127 G C -0.921 174.073 174.900 0.156 0.000 1.351 127 G CA -0.619 44.545 45.100 0.106 0.000 1.039 127 G HN 0.500 nan 8.290 nan 0.000 0.563 128 I N 0.694 121.316 120.570 0.086 0.000 2.440 128 I HA 0.441 4.611 4.170 0.000 0.000 0.294 128 I C -0.286 175.874 176.117 0.073 0.000 0.995 128 I CA -0.601 60.694 61.300 -0.007 0.000 1.306 128 I CB 0.454 38.431 38.000 -0.039 0.000 1.407 128 I HN 0.644 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758