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 3pyr_1_M DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.282 176.300 -0.030 0.000 0.893 6 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 6 R CB 0.000 30.197 30.300 -0.171 0.000 0.687 7 M N 0.630 120.210 119.600 -0.033 0.000 2.412 7 M HA 0.172 4.651 4.480 -0.000 0.000 0.246 7 M C -1.775 174.520 176.300 -0.009 0.000 0.900 7 M CA 0.043 55.340 55.300 -0.005 0.000 0.825 7 M CB 0.811 33.414 32.600 0.005 0.000 2.004 7 M HN 0.757 nan 8.290 nan 0.000 0.557 8 K N 2.196 122.602 120.400 0.010 0.000 3.012 8 K HA 0.238 4.558 4.320 -0.000 0.000 0.294 8 K C -1.550 175.107 176.600 0.095 0.000 2.966 8 K CA 0.211 56.493 56.287 -0.009 0.000 1.602 8 K CB 0.480 32.902 32.500 -0.131 0.000 3.180 8 K HN 0.970 nan 8.250 nan 0.000 0.307 9 Y N -0.549 119.767 120.300 0.028 0.000 2.810 9 Y HA 0.515 5.064 4.550 -0.000 0.000 0.355 9 Y C 0.343 176.264 175.900 0.034 0.000 1.211 9 Y CA -1.406 56.711 58.100 0.028 0.000 1.112 9 Y CB 0.332 38.802 38.460 0.017 0.000 1.383 9 Y HN 0.078 nan 8.280 nan 0.000 0.458 10 R N 1.626 122.326 120.500 0.333 0.000 2.264 10 R HA -0.112 4.228 4.340 -0.000 0.000 0.223 10 R C -0.448 175.916 176.300 0.108 0.000 1.090 10 R CA 2.005 58.208 56.100 0.171 0.000 0.857 10 R CB -1.030 29.345 30.300 0.125 0.000 0.835 10 R HN 0.860 nan 8.270 nan 0.000 0.428 11 K N 0.387 120.854 120.400 0.112 0.000 2.328 11 K HA 0.407 4.727 4.320 -0.000 0.000 0.246 11 K C -0.319 176.298 176.600 0.029 0.000 0.955 11 K CA -0.527 55.778 56.287 0.030 0.000 0.817 11 K CB 2.317 34.822 32.500 0.008 0.000 1.208 11 K HN 0.073 nan 8.250 nan 0.000 0.432 12 Q N 1.071 120.852 119.800 -0.032 0.000 2.451 12 Q HA 0.220 4.560 4.340 -0.000 0.000 0.281 12 Q C -1.026 174.946 176.000 -0.046 0.000 1.099 12 Q CA -1.120 54.660 55.803 -0.037 0.000 0.806 12 Q CB 2.485 31.176 28.738 -0.079 0.000 1.419 12 Q HN 0.391 nan 8.270 nan 0.000 0.427 13 Q N 0.542 120.332 119.800 -0.018 0.000 2.539 13 Q HA -0.105 4.235 4.340 -0.000 0.000 0.268 13 Q C 0.713 176.707 176.000 -0.009 0.000 1.109 13 Q CA 1.043 56.846 55.803 -0.001 0.000 0.968 13 Q CB 0.574 29.325 28.738 0.022 0.000 1.309 13 Q HN 0.440 nan 8.270 nan 0.000 0.497 14 R N 0.299 120.832 120.500 0.054 0.000 2.055 14 R HA 0.216 4.556 4.340 -0.000 0.000 0.226 14 R C 0.207 176.668 176.300 0.268 0.000 1.135 14 R CA 0.951 57.154 56.100 0.171 0.000 0.959 14 R CB -0.412 30.029 30.300 0.235 0.000 0.854 14 R HN 0.926 nan 8.270 nan 0.000 0.431 15 G N 0.578 109.490 108.800 0.186 0.000 2.825 15 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.684 15 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.684 15 G C -0.904 174.128 174.900 0.219 0.000 1.528 15 G CA -0.027 45.180 45.100 0.178 0.000 0.963 15 G HN 0.375 nan 8.290 nan 0.000 0.577 16 R N 0.068 120.647 120.500 0.131 0.000 2.643 16 R HA 0.674 5.014 4.340 -0.000 0.000 0.272 16 R C 0.269 176.616 176.300 0.079 0.000 0.995 16 R CA -1.086 55.061 56.100 0.078 0.000 1.032 16 R CB 0.597 30.917 30.300 0.032 0.000 1.126 16 R HN 0.514 nan 8.270 nan 0.000 0.505 17 L N 4.367 125.603 121.223 0.021 0.000 2.315 17 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 17 L C 0.587 177.460 176.870 0.005 0.000 1.088 17 L CA -0.449 54.405 54.840 0.023 0.000 0.899 17 L CB 0.764 42.804 42.059 -0.031 0.000 1.277 17 L HN 0.613 nan 8.230 nan 0.000 0.431 18 K N 1.552 121.964 120.400 0.020 0.000 3.018 18 K HA 0.233 4.553 4.320 -0.000 0.000 0.341 18 K C 1.006 177.609 176.600 0.006 0.000 1.018 18 K CA 0.016 56.309 56.287 0.010 0.000 1.146 18 K CB 0.100 32.610 32.500 0.016 0.000 1.160 18 K HN 0.610 nan 8.250 nan 0.000 0.471 19 G N -0.349 108.455 108.800 0.006 0.000 2.720 19 G HA2 0.115 4.075 3.960 -0.000 0.000 0.237 19 G HA3 0.115 4.075 3.960 -0.000 0.000 0.237 19 G C 0.296 175.199 174.900 0.005 0.000 1.239 19 G CA 0.272 45.374 45.100 0.003 0.000 0.847 19 G HN 0.562 nan 8.290 nan 0.000 0.593 20 A N 0.854 123.675 122.820 0.001 0.000 2.310 20 A HA 0.278 4.598 4.320 -0.000 0.000 0.230 20 A C 2.024 179.609 177.584 0.002 0.000 1.294 20 A CA 1.085 53.122 52.037 0.001 0.000 0.898 20 A CB -1.052 17.946 19.000 -0.004 0.000 0.917 20 A HN 1.024 nan 8.150 nan 0.000 0.491 21 T N -1.211 113.346 114.554 0.006 0.000 2.893 21 T HA -0.195 4.155 4.350 -0.000 0.000 0.208 21 T C 1.713 176.416 174.700 0.004 0.000 1.414 21 T CA 1.260 63.364 62.100 0.007 0.000 1.641 21 T CB -0.306 68.568 68.868 0.010 0.000 0.974 21 T HN 0.183 nan 8.240 nan 0.000 0.361 22 K N 2.085 122.489 120.400 0.007 0.000 2.228 22 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 22 K C 1.530 178.125 176.600 -0.008 0.000 1.045 22 K CA 1.093 57.382 56.287 0.002 0.000 0.931 22 K CB -1.302 31.202 32.500 0.007 0.000 0.727 22 K HN 0.716 nan 8.250 nan 0.000 0.458 23 G N 0.570 109.369 108.800 -0.001 0.000 2.690 23 G HA2 0.376 4.336 3.960 -0.000 0.000 0.294 23 G HA3 0.376 4.336 3.960 -0.000 0.000 0.294 23 G C -0.072 174.818 174.900 -0.017 0.000 0.793 23 G CA 0.478 45.574 45.100 -0.006 0.000 1.818 23 G HN 0.355 nan 8.290 nan 0.000 0.515 24 G N 1.431 110.209 108.800 -0.037 0.000 2.318 24 G HA2 0.378 4.338 3.960 -0.000 0.000 0.302 24 G HA3 0.378 4.338 3.960 -0.000 0.000 0.302 24 G C -1.016 173.835 174.900 -0.082 0.000 1.633 24 G CA -0.480 44.593 45.100 -0.045 0.000 0.965 24 G HN 0.367 nan 8.290 nan 0.000 0.698 25 D N -0.920 119.411 120.400 -0.115 0.000 4.515 25 D HA 0.488 5.128 4.640 -0.000 0.000 0.237 25 D C -0.885 175.334 176.300 -0.135 0.000 1.726 25 D CA 0.556 54.390 54.000 -0.277 0.000 1.128 25 D CB 0.808 41.315 40.800 -0.488 0.000 1.677 25 D HN 0.918 nan 8.370 nan 0.000 0.603 26 Y N -1.179 119.123 120.300 0.004 0.000 2.521 26 Y HA 0.432 4.982 4.550 -0.000 0.000 0.326 26 Y C -0.804 175.096 175.900 0.001 0.000 1.176 26 Y CA -1.412 56.688 58.100 -0.000 0.000 1.079 26 Y CB 0.268 38.725 38.460 -0.004 0.000 1.341 26 Y HN -0.068 nan 8.280 nan 0.000 0.456 27 V N 2.773 122.809 119.914 0.203 0.000 2.536 27 V HA 0.161 4.281 4.120 -0.000 0.000 0.287 27 V C 1.066 177.248 176.094 0.147 0.000 0.979 27 V CA 1.392 63.775 62.300 0.138 0.000 1.161 27 V CB -0.372 31.505 31.823 0.090 0.000 0.915 27 V HN 1.080 nan 8.190 nan 0.000 0.467 28 A N 4.777 127.653 122.820 0.094 0.000 2.197 28 A HA 0.517 4.837 4.320 -0.000 0.000 0.210 28 A C 0.439 177.630 177.584 -0.655 0.000 1.180 28 A CA 0.432 52.386 52.037 -0.139 0.000 0.846 28 A CB 0.201 19.122 19.000 -0.132 0.000 0.884 28 A HN 0.593 nan 8.150 nan 0.000 0.487 29 F N -2.156 117.681 119.950 -0.188 0.000 2.706 29 F HA 0.624 5.151 4.527 -0.000 0.000 0.328 29 F C 1.016 176.664 175.800 -0.254 0.000 1.123 29 F CA -0.662 57.101 58.000 -0.395 0.000 0.978 29 F CB 0.218 38.616 39.000 -1.005 0.000 1.404 29 F HN 0.377 nan 8.300 nan 0.000 0.497 30 G N 1.146 109.945 108.800 -0.002 0.000 2.914 30 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 30 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 30 G C -0.124 174.818 174.900 0.070 0.000 1.449 30 G CA 0.268 45.464 45.100 0.159 0.000 0.925 30 G HN 0.644 nan 8.290 nan 0.000 0.555 31 D N -0.606 119.835 120.400 0.068 0.000 2.290 31 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 31 D C 1.175 177.287 176.300 -0.312 0.000 0.967 31 D CA 1.114 55.017 54.000 -0.161 0.000 0.893 31 D CB 0.032 40.703 40.800 -0.215 0.000 1.037 31 D HN 0.252 nan 8.370 nan 0.000 0.477 32 F N 0.058 120.071 119.950 0.106 0.000 2.509 32 F HA 0.622 5.149 4.527 -0.000 0.000 0.334 32 F C 1.075 176.954 175.800 0.132 0.000 1.060 32 F CA -0.660 57.403 58.000 0.105 0.000 0.997 32 F CB 1.933 40.990 39.000 0.095 0.000 1.271 32 F HN -0.166 nan 8.300 nan 0.000 0.488 33 G N 0.248 109.244 108.800 0.327 0.000 2.695 33 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 33 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 33 G C -2.611 172.415 174.900 0.210 0.000 1.410 33 G CA -0.714 44.532 45.100 0.243 0.000 0.844 33 G HN 0.492 nan 8.290 nan 0.000 0.478 34 L N 0.736 122.075 121.223 0.193 0.000 2.381 34 L HA 0.804 5.144 4.340 -0.000 0.000 0.274 34 L C -0.731 176.199 176.870 0.100 0.000 0.988 34 L CA -1.074 53.867 54.840 0.168 0.000 0.824 34 L CB 1.682 43.902 42.059 0.267 0.000 1.263 34 L HN 0.548 nan 8.230 nan 0.000 0.410 35 V N 5.045 125.002 119.914 0.071 0.000 2.604 35 V HA 0.902 5.022 4.120 -0.000 0.000 0.305 35 V C -0.081 176.027 176.094 0.023 0.000 1.043 35 V CA -0.242 62.078 62.300 0.034 0.000 0.888 35 V CB 1.867 33.708 31.823 0.030 0.000 0.995 35 V HN 1.045 nan 8.190 nan 0.000 0.429 36 A N 5.855 128.679 122.820 0.007 0.000 2.363 36 A HA 0.587 4.907 4.320 -0.000 0.000 0.270 36 A C 0.580 178.164 177.584 -0.001 0.000 1.121 36 A CA -0.300 51.739 52.037 0.004 0.000 0.800 36 A CB 0.568 19.566 19.000 -0.003 0.000 1.052 36 A HN 0.998 nan 8.150 nan 0.000 0.493 37 L N 0.575 121.796 121.223 -0.003 0.000 2.408 37 L HA 0.181 4.521 4.340 -0.000 0.000 0.215 37 L C 0.594 177.457 176.870 -0.011 0.000 1.081 37 L CA 0.671 55.507 54.840 -0.007 0.000 0.840 37 L CB -0.089 41.965 42.059 -0.008 0.000 1.002 37 L HN 0.735 nan 8.230 nan 0.000 0.468 38 E N -0.214 119.978 120.200 -0.013 0.000 2.277 38 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 38 E C -2.495 174.092 176.600 -0.021 0.000 0.901 38 E CA -2.212 54.175 56.400 -0.020 0.000 0.782 38 E CB 1.749 31.434 29.700 -0.025 0.000 1.228 38 E HN -0.165 nan 8.360 nan 0.000 0.424 39 P HA 0.358 nan 4.420 nan 0.000 0.274 39 P C -1.373 175.892 177.300 -0.058 0.000 1.237 39 P CA -0.180 62.898 63.100 -0.035 0.000 0.793 39 P CB 0.900 32.570 31.700 -0.050 0.000 0.977 40 A N 0.539 123.331 122.820 -0.047 0.000 2.517 40 A HA 0.426 4.746 4.320 -0.000 0.000 0.296 40 A C -1.999 175.630 177.584 0.076 0.000 0.983 40 A CA -0.766 51.225 52.037 -0.076 0.000 0.634 40 A CB 0.270 19.249 19.000 -0.034 0.000 1.341 40 A HN 0.290 nan 8.150 nan 0.000 0.438 41 W N 1.018 122.319 121.300 0.001 0.000 2.358 41 W HA 0.562 5.222 4.660 -0.000 0.000 0.307 41 W C -0.590 175.914 176.519 -0.026 0.000 1.203 41 W CA -0.980 56.364 57.345 -0.002 0.000 1.279 41 W CB 0.730 30.204 29.460 0.024 0.000 1.264 41 W HN 0.384 nan 8.180 nan 0.000 0.474 42 I N 3.395 124.076 120.570 0.186 0.000 2.325 42 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 42 I C 1.219 177.362 176.117 0.043 0.000 1.019 42 I CA -0.383 60.970 61.300 0.088 0.000 1.302 42 I CB 0.656 38.691 38.000 0.058 0.000 1.401 42 I HN 0.276 nan 8.210 nan 0.000 0.485 43 T N 2.924 117.489 114.554 0.018 0.000 2.868 43 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 43 T C 1.329 176.024 174.700 -0.009 0.000 1.028 43 T CA -0.130 61.955 62.100 -0.025 0.000 1.059 43 T CB 1.167 69.996 68.868 -0.065 0.000 0.991 43 T HN 0.607 nan 8.240 nan 0.000 0.531 44 A N 1.731 124.541 122.820 -0.017 0.000 1.933 44 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 44 A C 2.500 180.090 177.584 0.011 0.000 1.175 44 A CA 1.446 53.478 52.037 -0.008 0.000 0.628 44 A CB -0.768 18.236 19.000 0.007 0.000 0.814 44 A HN 0.917 nan 8.150 nan 0.000 0.444 45 Q N -0.076 119.725 119.800 0.001 0.000 2.224 45 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 45 Q C 1.777 177.786 176.000 0.015 0.000 0.970 45 Q CA 1.579 57.384 55.803 0.004 0.000 0.865 45 Q CB -0.643 28.089 28.738 -0.010 0.000 0.922 45 Q HN 0.823 nan 8.270 nan 0.000 0.445 46 Q N 0.430 120.245 119.800 0.024 0.000 2.079 46 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 46 Q C 2.214 178.273 176.000 0.099 0.000 0.974 46 Q CA 0.985 56.818 55.803 0.050 0.000 0.840 46 Q CB -0.068 28.703 28.738 0.055 0.000 0.898 46 Q HN 0.324 nan 8.270 nan 0.000 0.430 47 I N 0.613 121.259 120.570 0.126 0.000 2.090 47 I HA -0.300 3.870 4.170 -0.000 0.000 0.236 47 I C 2.468 178.659 176.117 0.124 0.000 1.064 47 I CA 1.457 62.888 61.300 0.219 0.000 1.324 47 I CB -0.166 37.941 38.000 0.177 0.000 1.044 47 I HN 0.174 nan 8.210 nan 0.000 0.399 48 E N 1.306 121.546 120.200 0.068 0.000 2.097 48 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 48 E C 2.025 178.618 176.600 -0.012 0.000 1.000 48 E CA 1.966 58.382 56.400 0.026 0.000 0.804 48 E CB -0.311 29.400 29.700 0.018 0.000 0.740 48 E HN 0.451 nan 8.360 nan 0.000 0.454 49 A N 0.610 123.425 122.820 -0.009 0.000 1.940 49 A HA -0.055 4.264 4.320 -0.000 0.000 0.219 49 A C 2.445 179.982 177.584 -0.078 0.000 1.176 49 A CA 2.305 54.322 52.037 -0.032 0.000 0.631 49 A CB -1.034 17.957 19.000 -0.014 0.000 0.814 49 A HN 0.444 nan 8.150 nan 0.000 0.446 50 A N -0.056 122.699 122.820 -0.108 0.000 1.854 50 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 50 A C 2.250 179.624 177.584 -0.349 0.000 1.192 50 A CA 1.636 53.506 52.037 -0.277 0.000 0.611 50 A CB -0.595 18.126 19.000 -0.466 0.000 0.832 50 A HN 0.595 nan 8.150 nan 0.000 0.442 51 R N -0.200 120.131 120.500 -0.282 0.000 2.112 51 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 51 R C 1.997 178.196 176.300 -0.168 0.000 1.137 51 R CA 2.269 58.248 56.100 -0.201 0.000 0.944 51 R CB -0.844 29.424 30.300 -0.052 0.000 0.857 51 R HN 0.312 nan 8.270 nan 0.000 0.435 52 V N 0.950 120.790 119.914 -0.123 0.000 2.343 52 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 52 V C 2.391 178.400 176.094 -0.141 0.000 1.051 52 V CA 2.133 64.367 62.300 -0.110 0.000 1.036 52 V CB -0.524 31.256 31.823 -0.072 0.000 0.654 52 V HN 0.576 nan 8.190 nan 0.000 0.451 53 A N -0.801 121.931 122.820 -0.147 0.000 1.972 53 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 53 A C 2.112 179.571 177.584 -0.209 0.000 1.169 53 A CA 2.334 54.284 52.037 -0.145 0.000 0.635 53 A CB -0.567 18.359 19.000 -0.124 0.000 0.810 53 A HN 0.612 nan 8.150 nan 0.000 0.446 54 M N -0.260 119.170 119.600 -0.283 0.000 2.091 54 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 54 M C 2.229 178.123 176.300 -0.677 0.000 1.076 54 M CA 2.328 57.380 55.300 -0.412 0.000 1.111 54 M CB -0.490 31.910 32.600 -0.333 0.000 1.291 54 M HN 0.446 nan 8.290 nan 0.000 0.417 55 V N -0.739 118.878 119.914 -0.494 0.000 2.332 55 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 55 V C 2.217 178.099 176.094 -0.353 0.000 1.055 55 V CA 2.352 64.375 62.300 -0.461 0.000 1.038 55 V CB -0.790 30.937 31.823 -0.159 0.000 0.651 55 V HN 0.585 nan 8.190 nan 0.000 0.450 56 R N -0.979 119.382 120.500 -0.232 0.000 2.152 56 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 56 R C 2.485 178.701 176.300 -0.141 0.000 1.117 56 R CA 1.599 57.613 56.100 -0.143 0.000 0.981 56 R CB -0.591 29.648 30.300 -0.102 0.000 0.870 56 R HN 0.873 nan 8.270 nan 0.000 0.451 57 H N 0.368 119.258 119.070 -0.301 0.000 2.256 57 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 57 H C -0.164 175.094 175.328 -0.117 0.000 1.071 57 H CA 1.533 57.449 56.048 -0.220 0.000 1.280 57 H CB -0.183 29.421 29.762 -0.263 0.000 1.370 57 H HN 0.081 nan 8.280 nan 0.000 0.490 58 F N 2.798 122.776 119.950 0.046 0.000 2.335 58 F HA 0.371 4.898 4.527 -0.000 0.000 0.365 58 F C 0.262 176.051 175.800 -0.018 0.000 1.122 58 F CA -1.374 56.610 58.000 -0.026 0.000 1.151 58 F CB -0.082 38.974 39.000 0.095 0.000 1.282 58 F HN 0.015 nan 8.300 nan 0.000 0.513 59 R N 1.683 122.253 120.500 0.116 0.000 2.679 59 R HA 0.267 4.607 4.340 -0.000 0.000 0.268 59 R C 0.024 176.403 176.300 0.132 0.000 1.044 59 R CA -0.693 55.456 56.100 0.081 0.000 1.105 59 R CB 0.010 30.322 30.300 0.021 0.000 0.989 59 R HN 0.744 nan 8.270 nan 0.000 0.447 60 R N -0.147 120.413 120.500 0.100 0.000 3.301 60 R HA -0.185 4.155 4.340 -0.000 0.000 0.249 60 R C 0.491 176.866 176.300 0.125 0.000 0.964 60 R CA 0.936 57.089 56.100 0.088 0.000 0.653 60 R CB -2.148 28.182 30.300 0.049 0.000 1.043 60 R HN 0.954 nan 8.270 nan 0.000 0.454 61 G N -0.818 108.137 108.800 0.259 0.000 2.653 61 G HA2 0.423 4.383 3.960 -0.000 0.000 0.265 61 G HA3 0.423 4.383 3.960 -0.000 0.000 0.265 61 G C 1.145 176.089 174.900 0.073 0.000 1.237 61 G CA -0.387 44.860 45.100 0.245 0.000 0.946 61 G HN 0.281 nan 8.290 nan 0.000 0.522 62 G N -0.540 108.210 108.800 -0.082 0.000 2.713 62 G HA2 0.298 4.258 3.960 -0.000 0.000 0.170 62 G HA3 0.298 4.258 3.960 -0.000 0.000 0.170 62 G C 0.128 175.033 174.900 0.008 0.000 1.724 62 G CA 0.893 45.971 45.100 -0.038 0.000 0.892 62 G HN 0.701 nan 8.290 nan 0.000 0.376 63 K N -0.754 119.644 120.400 -0.004 0.000 2.427 63 K HA 0.593 4.913 4.320 -0.000 0.000 0.252 63 K C -1.275 175.249 176.600 -0.128 0.000 0.931 63 K CA -0.479 55.736 56.287 -0.120 0.000 0.793 63 K CB 1.540 33.910 32.500 -0.216 0.000 1.211 63 K HN 0.252 nan 8.250 nan 0.000 0.426 64 I N 4.816 125.262 120.570 -0.206 0.000 2.389 64 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 64 I C -0.877 175.110 176.117 -0.218 0.000 0.999 64 I CA -0.802 60.461 61.300 -0.060 0.000 1.129 64 I CB 1.014 39.054 38.000 0.067 0.000 1.288 64 I HN 0.443 nan 8.210 nan 0.000 0.444 65 F N 6.680 126.698 119.950 0.115 0.000 2.415 65 F HA 0.463 4.990 4.527 -0.000 0.000 0.348 65 F C 0.564 176.421 175.800 0.095 0.000 1.119 65 F CA -0.842 57.176 58.000 0.030 0.000 1.069 65 F CB 1.189 40.151 39.000 -0.064 0.000 1.124 65 F HN 0.279 nan 8.300 nan 0.000 0.472 66 I N 1.665 122.357 120.570 0.203 0.000 2.337 66 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 66 I C 0.496 176.633 176.117 0.034 0.000 1.041 66 I CA -0.579 60.805 61.300 0.140 0.000 1.199 66 I CB 1.306 39.426 38.000 0.200 0.000 1.370 66 I HN 0.691 nan 8.210 nan 0.000 0.470 67 R N 4.515 125.000 120.500 -0.025 0.000 2.161 67 R HA 0.215 4.555 4.340 -0.000 0.000 0.213 67 R C 1.047 177.333 176.300 -0.025 0.000 1.055 67 R CA 0.645 56.727 56.100 -0.030 0.000 0.996 67 R CB 0.066 30.355 30.300 -0.018 0.000 0.901 67 R HN 0.761 nan 8.270 nan 0.000 0.456 68 I N -2.182 118.348 120.570 -0.068 0.000 2.764 68 I HA 0.388 4.558 4.170 -0.000 0.000 0.294 68 I C -0.697 175.489 176.117 0.114 0.000 1.045 68 I CA -0.445 60.844 61.300 -0.018 0.000 1.340 68 I CB 0.851 38.791 38.000 -0.101 0.000 1.436 68 I HN -0.223 nan 8.210 nan 0.000 0.567 69 F N 5.291 125.203 119.950 -0.062 0.000 2.651 69 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 69 F C -2.810 172.963 175.800 -0.045 0.000 1.186 69 F CA -1.961 56.009 58.000 -0.049 0.000 1.046 69 F CB 1.774 40.742 39.000 -0.053 0.000 1.296 69 F HN 0.343 nan 8.300 nan 0.000 0.497 70 P HA 0.286 nan 4.420 nan 0.000 0.282 70 P C -0.796 176.094 177.300 -0.684 0.000 1.274 70 P CA 0.067 62.852 63.100 -0.524 0.000 0.770 70 P CB 1.215 32.701 31.700 -0.356 0.000 0.867 71 D N 0.963 121.176 120.400 -0.311 0.000 2.510 71 D HA 0.041 4.681 4.640 -0.000 0.000 0.234 71 D C 0.163 176.442 176.300 -0.035 0.000 1.178 71 D CA 0.037 53.909 54.000 -0.214 0.000 0.816 71 D CB -0.012 40.752 40.800 -0.061 0.000 1.143 71 D HN 0.221 nan 8.370 nan 0.000 0.526 72 K N 1.756 122.136 120.400 -0.034 0.000 2.285 72 K HA 0.332 4.652 4.320 -0.000 0.000 0.286 72 K C -2.631 173.984 176.600 0.025 0.000 1.072 72 K CA -1.863 54.380 56.287 -0.073 0.000 0.913 72 K CB 1.047 33.369 32.500 -0.298 0.000 1.067 72 K HN -0.149 nan 8.250 nan 0.000 0.479 73 P HA -0.071 nan 4.420 nan 0.000 0.271 73 P C -1.461 175.674 177.300 -0.274 0.000 1.226 73 P CA 0.016 62.943 63.100 -0.289 0.000 0.765 73 P CB 0.195 31.805 31.700 -0.151 0.000 0.835 74 Y N 4.269 124.313 120.300 -0.426 0.000 2.454 74 Y HA 0.253 4.803 4.550 -0.000 0.000 0.345 74 Y C 0.513 176.298 175.900 -0.192 0.000 0.970 74 Y CA -0.274 57.662 58.100 -0.274 0.000 1.204 74 Y CB 0.046 38.383 38.460 -0.205 0.000 1.122 74 Y HN 0.328 nan 8.280 nan 0.000 0.514 75 T N 2.336 116.554 114.554 -0.560 0.000 2.899 75 T HA 0.503 4.853 4.350 -0.000 0.000 0.295 75 T C -0.624 173.800 174.700 -0.459 0.000 1.033 75 T CA -0.645 61.218 62.100 -0.394 0.000 1.084 75 T CB 1.532 70.242 68.868 -0.264 0.000 0.979 75 T HN 0.620 nan 8.240 nan 0.000 0.532 76 K N 0.649 120.919 120.400 -0.218 0.000 2.592 76 K HA 0.314 4.634 4.320 -0.000 0.000 0.259 76 K C -1.569 174.997 176.600 -0.057 0.000 0.937 76 K CA -0.391 55.823 56.287 -0.122 0.000 0.874 76 K CB 1.522 34.008 32.500 -0.023 0.000 1.339 76 K HN 0.696 nan 8.250 nan 0.000 0.425 77 K N 3.836 124.213 120.400 -0.038 0.000 2.110 77 K HA 0.384 4.704 4.320 -0.000 0.000 0.263 77 K C -1.906 174.690 176.600 -0.007 0.000 0.975 77 K CA -2.151 54.123 56.287 -0.023 0.000 0.895 77 K CB 1.092 33.578 32.500 -0.022 0.000 1.060 77 K HN 0.350 nan 8.250 nan 0.000 0.448 78 P HA 0.081 nan 4.420 nan 0.000 0.263 78 P C -0.830 176.471 177.300 0.002 0.000 1.386 78 P CA 0.185 63.285 63.100 0.000 0.000 0.797 78 P CB 0.041 31.740 31.700 -0.002 0.000 1.381 79 L N -3.267 117.957 121.223 0.003 0.000 4.236 79 L HA -0.194 4.146 4.340 -0.000 0.000 0.399 79 L C 0.849 177.720 176.870 0.002 0.000 1.146 79 L CA 0.801 55.643 54.840 0.004 0.000 0.947 79 L CB -1.863 40.200 42.059 0.006 0.000 2.149 79 L HN 0.078 nan 8.230 nan 0.000 0.705 80 E N -1.043 119.157 120.200 -0.001 0.000 3.880 80 E HA 0.680 5.030 4.350 -0.000 0.000 0.303 80 E C 1.128 177.727 176.600 -0.002 0.000 0.829 80 E CA 0.537 56.936 56.400 -0.001 0.000 1.350 80 E CB 0.158 29.857 29.700 -0.002 0.000 2.520 80 E HN -0.002 nan 8.360 nan 0.000 0.506 81 V N -0.266 119.646 119.914 -0.004 0.000 5.433 81 V HA 0.279 4.399 4.120 -0.000 0.000 0.113 81 V C 0.663 176.753 176.094 -0.006 0.000 0.910 81 V CA -0.308 61.989 62.300 -0.004 0.000 1.337 81 V CB 0.280 32.101 31.823 -0.003 0.000 2.216 81 V HN 0.136 nan 8.190 nan 0.000 0.473 82 R N 0.645 121.142 120.500 -0.006 0.000 2.538 82 R HA 0.358 4.698 4.340 -0.000 0.000 0.372 82 R C 0.167 176.462 176.300 -0.007 0.000 0.950 82 R CA -0.108 55.988 56.100 -0.007 0.000 1.168 82 R CB 0.145 30.442 30.300 -0.005 0.000 1.542 82 R HN 0.746 nan 8.270 nan 0.000 0.536 83 M N -0.057 119.538 119.600 -0.007 0.000 2.292 83 M HA 0.442 4.922 4.480 -0.000 0.000 0.342 83 M C 0.632 176.927 176.300 -0.009 0.000 1.538 83 M CA 0.524 55.819 55.300 -0.007 0.000 1.163 83 M CB 0.606 33.203 32.600 -0.006 0.000 1.823 83 M HN 0.210 nan 8.290 nan 0.000 0.462 84 G N 3.159 111.953 108.800 -0.009 0.000 2.697 84 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.240 84 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.240 84 G C -0.748 174.143 174.900 -0.014 0.000 1.346 84 G CA 0.032 45.126 45.100 -0.010 0.000 0.887 84 G HN 1.102 nan 8.290 nan 0.000 0.569 85 K N 0.376 120.766 120.400 -0.016 0.000 2.126 85 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 85 K C 1.162 177.743 176.600 -0.031 0.000 1.007 85 K CA 0.537 56.810 56.287 -0.023 0.000 0.928 85 K CB 0.491 32.978 32.500 -0.021 0.000 1.013 85 K HN 1.382 nan 8.250 nan 0.000 0.473 86 G N 2.346 111.119 108.800 -0.045 0.000 2.414 86 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.236 86 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.236 86 G C 0.387 175.254 174.900 -0.054 0.000 1.293 86 G CA -0.146 44.920 45.100 -0.056 0.000 0.869 86 G HN 0.771 nan 8.290 nan 0.000 0.556 87 K N 1.688 122.061 120.400 -0.044 0.000 2.103 87 K HA 0.067 4.387 4.320 -0.000 0.000 0.207 87 K C 1.569 178.135 176.600 -0.058 0.000 1.048 87 K CA 1.710 57.974 56.287 -0.038 0.000 0.930 87 K CB -0.737 31.747 32.500 -0.027 0.000 0.716 87 K HN 1.676 nan 8.250 nan 0.000 0.444 88 G N -0.324 108.428 108.800 -0.080 0.000 2.698 88 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.233 88 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.233 88 G C 0.078 174.921 174.900 -0.095 0.000 1.352 88 G CA 0.272 45.300 45.100 -0.120 0.000 0.879 88 G HN 0.603 nan 8.290 nan 0.000 0.567 89 N N -3.457 115.161 118.700 -0.137 0.000 2.967 89 N HA -0.310 4.430 4.740 -0.000 0.000 0.218 89 N C 1.434 176.903 175.510 -0.069 0.000 0.870 89 N CA 1.372 54.317 53.050 -0.174 0.000 1.030 89 N CB -1.307 37.100 38.487 -0.135 0.000 1.027 89 N HN 1.004 nan 8.380 nan 0.000 0.603 90 V N 1.080 121.004 119.914 0.017 0.000 2.231 90 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 90 V C 2.055 178.174 176.094 0.041 0.000 1.054 90 V CA 2.246 64.574 62.300 0.048 0.000 1.015 90 V CB -0.290 31.584 31.823 0.085 0.000 0.638 90 V HN 0.343 nan 8.190 nan 0.000 0.444 91 E N -0.504 119.750 120.200 0.090 0.000 2.502 91 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 91 E C 1.525 178.071 176.600 -0.089 0.000 1.062 91 E CA 0.838 57.191 56.400 -0.078 0.000 0.867 91 E CB 0.094 29.549 29.700 -0.408 0.000 0.888 91 E HN 0.632 nan 8.360 nan 0.000 0.510 92 G N 0.692 109.433 108.800 -0.099 0.000 3.031 92 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.289 92 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.289 92 G C -0.262 174.311 174.900 -0.545 0.000 1.393 92 G CA 0.294 45.259 45.100 -0.225 0.000 1.010 92 G HN 0.245 nan 8.290 nan 0.000 0.579 93 Y N -0.579 119.681 120.300 -0.066 0.000 2.644 93 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 93 Y C 0.472 176.283 175.900 -0.149 0.000 1.119 93 Y CA -0.382 57.649 58.100 -0.115 0.000 1.060 93 Y CB 2.148 40.505 38.460 -0.173 0.000 1.294 93 Y HN 1.082 nan 8.280 nan 0.000 0.472 94 V N -1.594 118.307 119.914 -0.022 0.000 3.181 94 V HA 1.027 5.147 4.120 -0.000 0.000 0.308 94 V C -1.246 174.781 176.094 -0.112 0.000 1.214 94 V CA -1.404 60.851 62.300 -0.074 0.000 1.053 94 V CB 1.557 33.340 31.823 -0.066 0.000 1.069 94 V HN 1.052 nan 8.190 nan 0.000 0.441 95 A N 0.806 123.599 122.820 -0.044 0.000 2.330 95 A HA 0.756 5.076 4.320 -0.000 0.000 0.313 95 A C -0.376 177.255 177.584 0.079 0.000 1.124 95 A CA -0.681 51.340 52.037 -0.026 0.000 0.774 95 A CB 1.444 20.423 19.000 -0.035 0.000 1.198 95 A HN 1.524 nan 8.150 nan 0.000 0.465 96 V N 3.721 123.686 119.914 0.086 0.000 2.399 96 V HA 0.019 4.139 4.120 -0.000 0.000 0.245 96 V C 0.162 176.335 176.094 0.131 0.000 1.089 96 V CA 0.282 62.703 62.300 0.202 0.000 1.196 96 V CB -0.453 31.463 31.823 0.156 0.000 1.221 96 V HN 0.507 nan 8.190 nan 0.000 0.482 97 V N 6.835 126.827 119.914 0.131 0.000 2.348 97 V HA 0.301 4.421 4.120 -0.000 0.000 0.270 97 V C 0.501 176.620 176.094 0.043 0.000 1.037 97 V CA -0.683 61.651 62.300 0.058 0.000 0.872 97 V CB 0.957 32.800 31.823 0.034 0.000 1.002 97 V HN 0.790 nan 8.190 nan 0.000 0.464 98 K N 5.613 126.029 120.400 0.027 0.000 2.106 98 K HA 0.523 4.843 4.320 -0.000 0.000 0.246 98 K C -2.730 173.870 176.600 -0.000 0.000 0.987 98 K CA -2.034 54.261 56.287 0.013 0.000 0.904 98 K CB 0.723 33.233 32.500 0.016 0.000 1.071 98 K HN 0.267 nan 8.250 nan 0.000 0.453 99 P HA -0.059 nan 4.420 nan 0.000 0.264 99 P C 0.527 177.822 177.300 -0.009 0.000 1.193 99 P CA 1.010 64.105 63.100 -0.008 0.000 0.763 99 P CB 0.440 32.134 31.700 -0.010 0.000 0.810 100 G N 1.817 110.612 108.800 -0.009 0.000 2.232 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 100 G C 0.452 175.341 174.900 -0.019 0.000 0.996 100 G CA -0.252 44.841 45.100 -0.011 0.000 0.626 100 G HN 0.675 nan 8.290 nan 0.000 0.509 101 R N 0.553 121.039 120.500 -0.023 0.000 2.738 101 R HA 0.495 4.835 4.340 -0.000 0.000 0.268 101 R C 0.236 176.511 176.300 -0.041 0.000 1.062 101 R CA 0.394 56.471 56.100 -0.039 0.000 1.158 101 R CB 0.656 30.934 30.300 -0.036 0.000 1.046 101 R HN 0.348 nan 8.270 nan 0.000 0.493 102 V N 6.172 126.051 119.914 -0.059 0.000 2.293 102 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 102 V C 0.539 176.566 176.094 -0.112 0.000 1.021 102 V CA -0.460 61.811 62.300 -0.048 0.000 0.815 102 V CB 0.944 32.753 31.823 -0.024 0.000 1.025 102 V HN 0.863 nan 8.190 nan 0.000 0.448 103 M N 3.675 123.157 119.600 -0.197 0.000 2.102 103 M HA 0.270 4.750 4.480 -0.000 0.000 0.259 103 M C 0.123 176.011 176.300 -0.687 0.000 1.083 103 M CA 2.103 57.067 55.300 -0.560 0.000 1.141 103 M CB 0.002 32.110 32.600 -0.820 0.000 1.318 103 M HN 0.491 nan 8.290 nan 0.000 0.421 104 F N -0.024 119.981 119.950 0.092 0.000 2.561 104 F HA 0.515 5.042 4.527 -0.000 0.000 0.321 104 F C -0.503 175.394 175.800 0.161 0.000 1.065 104 F CA -1.231 56.842 58.000 0.122 0.000 0.934 104 F CB 1.449 40.509 39.000 0.100 0.000 1.215 104 F HN 0.047 nan 8.300 nan 0.000 0.471 105 E N 0.315 120.764 120.200 0.415 0.000 2.321 105 E HA 0.579 4.929 4.350 -0.000 0.000 0.281 105 E C -1.621 175.245 176.600 0.443 0.000 0.910 105 E CA -1.097 55.529 56.400 0.376 0.000 0.770 105 E CB 1.988 31.871 29.700 0.304 0.000 1.225 105 E HN 0.441 nan 8.360 nan 0.000 0.417 106 V N -0.209 119.940 119.914 0.392 0.000 3.234 106 V HA 0.998 5.118 4.120 -0.000 0.000 0.317 106 V C 0.076 176.384 176.094 0.357 0.000 1.081 106 V CA -0.167 62.349 62.300 0.359 0.000 1.037 106 V CB 1.120 33.123 31.823 0.301 0.000 1.148 106 V HN 1.050 nan 8.190 nan 0.000 0.453 107 A N -0.390 122.591 122.820 0.268 0.000 2.608 107 A HA 0.756 5.076 4.320 -0.000 0.000 0.292 107 A C 0.450 178.104 177.584 0.116 0.000 1.066 107 A CA -0.080 52.099 52.037 0.237 0.000 0.676 107 A CB 0.698 19.928 19.000 0.382 0.000 1.277 107 A HN 2.664 nan 8.150 nan 0.000 0.413 108 G N -1.027 107.828 108.800 0.092 0.000 2.198 108 G HA2 0.186 4.146 3.960 -0.000 0.000 0.260 108 G HA3 0.186 4.146 3.960 -0.000 0.000 0.260 108 G C 0.446 175.331 174.900 -0.025 0.000 1.025 108 G CA 0.933 46.055 45.100 0.037 0.000 0.769 108 G HN 2.395 nan 8.290 nan 0.000 0.507 109 V N -4.137 115.764 119.914 -0.022 0.000 3.181 109 V HA 0.942 5.062 4.120 -0.000 0.000 0.308 109 V C 0.746 176.839 176.094 -0.002 0.000 1.214 109 V CA -0.007 62.234 62.300 -0.098 0.000 1.053 109 V CB 1.251 32.883 31.823 -0.319 0.000 1.069 109 V HN 1.283 nan 8.190 nan 0.000 0.441 110 T N -1.490 113.045 114.554 -0.032 0.000 2.667 110 T HA 0.290 4.639 4.350 -0.000 0.000 0.305 110 T C 0.760 175.484 174.700 0.039 0.000 1.022 110 T CA 0.807 62.920 62.100 0.023 0.000 0.995 110 T CB 0.436 69.305 68.868 0.001 0.000 1.026 110 T HN 0.861 nan 8.240 nan 0.000 0.527 111 E N 0.316 120.540 120.200 0.040 0.000 2.190 111 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 111 E C 2.285 178.756 176.600 -0.214 0.000 0.978 111 E CA 0.581 56.922 56.400 -0.098 0.000 0.839 111 E CB 0.095 29.854 29.700 0.099 0.000 0.787 111 E HN 0.778 nan 8.360 nan 0.000 0.473 112 E N 1.735 121.889 120.200 -0.076 0.000 2.046 112 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 112 E C 1.962 178.553 176.600 -0.015 0.000 0.982 112 E CA 0.857 57.230 56.400 -0.045 0.000 0.800 112 E CB -0.511 29.194 29.700 0.008 0.000 0.756 112 E HN 0.289 nan 8.360 nan 0.000 0.449 113 Q N 0.869 120.688 119.800 0.031 0.000 2.077 113 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 113 Q C 2.306 178.364 176.000 0.097 0.000 0.989 113 Q CA 2.071 57.972 55.803 0.163 0.000 0.853 113 Q CB -0.307 28.475 28.738 0.073 0.000 0.907 113 Q HN 0.423 nan 8.270 nan 0.000 0.418 114 A N 0.746 123.521 122.820 -0.075 0.000 1.873 114 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 114 A C 2.027 179.487 177.584 -0.207 0.000 1.186 114 A CA 1.472 53.433 52.037 -0.126 0.000 0.616 114 A CB -0.557 18.252 19.000 -0.318 0.000 0.823 114 A HN 0.415 nan 8.150 nan 0.000 0.442 115 M N -0.954 118.459 119.600 -0.312 0.000 2.279 115 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 115 M C 1.878 178.097 176.300 -0.134 0.000 1.062 115 M CA 2.212 57.372 55.300 -0.233 0.000 1.099 115 M CB 0.006 32.477 32.600 -0.214 0.000 1.394 115 M HN 0.501 nan 8.290 nan 0.000 0.426 116 E N 0.006 120.125 120.200 -0.135 0.000 2.042 116 E HA 0.027 4.377 4.350 -0.000 0.000 0.189 116 E C 1.809 178.216 176.600 -0.322 0.000 0.974 116 E CA 1.532 57.826 56.400 -0.178 0.000 0.806 116 E CB -0.319 29.303 29.700 -0.130 0.000 0.769 116 E HN 0.466 nan 8.360 nan 0.000 0.451 117 A N 1.046 123.606 122.820 -0.434 0.000 1.883 117 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 117 A C 2.334 179.804 177.584 -0.190 0.000 1.186 117 A CA 1.643 53.434 52.037 -0.409 0.000 0.624 117 A CB -0.926 18.012 19.000 -0.103 0.000 0.822 117 A HN 0.361 nan 8.150 nan 0.000 0.444 118 L N -1.290 119.879 121.223 -0.090 0.000 2.093 118 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 118 L C 2.820 179.666 176.870 -0.040 0.000 1.085 118 L CA 1.563 56.382 54.840 -0.035 0.000 0.755 118 L CB -0.491 41.584 42.059 0.027 0.000 0.904 118 L HN 0.499 nan 8.230 nan 0.000 0.435 119 R N 0.474 120.944 120.500 -0.050 0.000 2.091 119 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 119 R C 2.263 178.601 176.300 0.064 0.000 1.136 119 R CA 1.426 57.520 56.100 -0.009 0.000 0.959 119 R CB -0.018 30.285 30.300 0.004 0.000 0.856 119 R HN 0.200 nan 8.270 nan 0.000 0.437 120 I N 1.173 121.753 120.570 0.016 0.000 2.142 120 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 120 I C 2.385 178.534 176.117 0.053 0.000 1.078 120 I CA 1.514 62.850 61.300 0.060 0.000 1.343 120 I CB -1.578 36.370 38.000 -0.087 0.000 1.046 120 I HN 0.230 nan 8.210 nan 0.000 0.405 121 A N 0.620 123.399 122.820 -0.069 0.000 2.259 121 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 121 A C 2.316 179.871 177.584 -0.049 0.000 1.178 121 A CA 1.290 53.250 52.037 -0.129 0.000 0.734 121 A CB -1.171 17.642 19.000 -0.312 0.000 0.774 121 A HN 0.488 nan 8.150 nan 0.000 0.481 122 G N -1.270 107.518 108.800 -0.021 0.000 2.408 122 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.213 122 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.213 122 G C 1.386 176.228 174.900 -0.096 0.000 1.177 122 G CA 0.704 45.762 45.100 -0.071 0.000 0.802 122 G HN 0.720 nan 8.290 nan 0.000 0.533 123 H N 1.222 120.283 119.070 -0.015 0.000 2.456 123 H HA -0.013 4.543 4.556 -0.000 0.000 0.296 123 H C 2.096 177.417 175.328 -0.012 0.000 1.079 123 H CA 1.187 57.227 56.048 -0.013 0.000 1.322 123 H CB 0.191 29.940 29.762 -0.021 0.000 1.388 123 H HN 0.291 nan 8.280 nan 0.000 0.538 124 K N 0.943 121.400 120.400 0.096 0.000 2.362 124 K HA 0.044 4.364 4.320 -0.000 0.000 0.200 124 K C 0.945 177.572 176.600 0.045 0.000 1.046 124 K CA 0.356 56.669 56.287 0.044 0.000 0.952 124 K CB 0.212 32.711 32.500 -0.002 0.000 0.753 124 K HN 0.255 nan 8.250 nan 0.000 0.466 125 L N 1.055 122.308 121.223 0.050 0.000 2.344 125 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 125 L C -1.501 175.387 176.870 0.031 0.000 1.035 125 L CA -2.054 52.821 54.840 0.059 0.000 0.807 125 L CB 0.974 43.089 42.059 0.093 0.000 1.237 125 L HN -0.234 nan 8.230 nan 0.000 0.442 126 P HA 0.021 nan 4.420 nan 0.000 0.217 126 P C 0.260 177.560 177.300 0.000 0.000 1.151 126 P CA 0.964 64.070 63.100 0.010 0.000 0.828 126 P CB 0.300 32.005 31.700 0.008 0.000 0.788 127 I N -0.327 120.246 120.570 0.005 0.000 2.662 127 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 127 I C 0.913 177.020 176.117 -0.016 0.000 1.046 127 I CA -0.879 60.417 61.300 -0.005 0.000 1.361 127 I CB 0.489 38.490 38.000 0.002 0.000 1.429 127 I HN -0.235 nan 8.210 nan 0.000 0.558 128 K N 3.717 124.103 120.400 -0.022 0.000 2.339 128 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 128 K C -0.299 176.288 176.600 -0.022 0.000 1.050 128 K CA -0.089 56.179 56.287 -0.031 0.000 0.956 128 K CB 0.540 33.025 32.500 -0.026 0.000 0.990 128 K HN 0.796 nan 8.250 nan 0.000 0.475 129 T N 0.655 115.192 114.554 -0.028 0.000 2.907 129 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 129 T C -0.882 173.815 174.700 -0.005 0.000 1.066 129 T CA -1.034 61.062 62.100 -0.006 0.000 1.012 129 T CB 1.828 70.704 68.868 0.013 0.000 1.184 129 T HN 0.498 nan 8.240 nan 0.000 0.522 130 K N 0.469 120.878 120.400 0.015 0.000 2.435 130 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 130 K C -1.414 175.215 176.600 0.048 0.000 0.954 130 K CA -1.101 55.199 56.287 0.023 0.000 0.820 130 K CB 1.838 34.350 32.500 0.021 0.000 1.292 130 K HN 0.728 nan 8.250 nan 0.000 0.436 131 I N 3.102 123.707 120.570 0.057 0.000 2.339 131 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 131 I C -0.414 175.774 176.117 0.118 0.000 0.994 131 I CA -1.193 60.163 61.300 0.093 0.000 1.191 131 I CB 1.746 39.794 38.000 0.079 0.000 1.343 131 I HN 0.192 nan 8.210 nan 0.000 0.458 132 V N 6.870 126.870 119.914 0.143 0.000 2.612 132 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 132 V C 1.027 177.245 176.094 0.207 0.000 1.046 132 V CA -0.517 61.867 62.300 0.139 0.000 0.946 132 V CB 1.971 33.852 31.823 0.097 0.000 1.003 132 V HN 0.756 nan 8.190 nan 0.000 0.459 133 R N 1.345 121.947 120.500 0.170 0.000 2.060 133 R HA 0.130 4.470 4.340 -0.000 0.000 0.206 133 R C 1.638 177.893 176.300 -0.076 0.000 1.226 133 R CA 1.382 57.540 56.100 0.097 0.000 1.002 133 R CB 0.043 30.392 30.300 0.081 0.000 0.791 133 R HN 0.650 nan 8.270 nan 0.000 0.489 134 R N -1.484 118.987 120.500 -0.047 0.000 3.464 134 R HA 0.030 4.370 4.340 -0.000 0.000 0.053 134 R C -0.628 175.688 176.300 0.026 0.000 0.786 134 R CA 1.081 57.151 56.100 -0.050 0.000 2.479 134 R CB -0.208 30.000 30.300 -0.154 0.000 1.406 134 R HN 0.405 nan 8.270 nan 0.000 0.473 135 D N -0.679 119.738 120.400 0.028 0.000 3.798 135 D HA -0.214 4.426 4.640 -0.000 0.000 0.150 135 D C 0.203 176.495 176.300 -0.014 0.000 0.953 135 D CA 2.688 56.730 54.000 0.070 0.000 1.089 135 D CB -1.460 39.514 40.800 0.289 0.000 0.535 135 D HN 0.539 nan 8.370 nan 0.000 0.563 136 A N -1.795 120.992 122.820 -0.055 0.000 2.709 136 A HA 0.250 4.570 4.320 -0.000 0.000 0.212 136 A C -0.597 176.875 177.584 -0.186 0.000 1.280 136 A CA -0.372 51.575 52.037 -0.149 0.000 1.034 136 A CB 0.008 18.883 19.000 -0.208 0.000 1.255 136 A HN 0.362 nan 8.150 nan 0.000 0.547 137 Y N 2.465 122.722 120.300 -0.072 0.000 2.784 137 Y HA 0.214 4.764 4.550 -0.000 0.000 0.355 137 Y C 0.531 176.335 175.900 -0.160 0.000 1.198 137 Y CA 0.695 58.742 58.100 -0.088 0.000 1.588 137 Y CB 0.149 38.579 38.460 -0.050 0.000 1.220 137 Y HN 0.371 nan 8.280 nan 0.000 0.517 138 D N 0.676 121.012 120.400 -0.106 0.000 3.680 138 D HA 0.215 4.855 4.640 -0.000 0.000 0.177 138 D C -0.558 175.610 176.300 -0.220 0.000 1.239 138 D CA -0.335 53.523 54.000 -0.237 0.000 1.316 138 D CB 0.573 41.251 40.800 -0.204 0.000 1.156 138 D HN 0.262 nan 8.370 nan 0.000 0.384 139 E N 0.032 120.123 120.200 -0.182 0.000 2.642 139 E HA 0.534 4.884 4.350 -0.000 0.000 0.374 139 E C -1.514 175.023 176.600 -0.105 0.000 0.961 139 E CA -0.090 56.231 56.400 -0.131 0.000 0.748 139 E CB 0.781 30.396 29.700 -0.141 0.000 1.516 139 E HN 0.466 nan 8.360 nan 0.000 0.388 140 A N 3.466 126.234 122.820 -0.087 0.000 3.865 140 A HA 0.705 5.025 4.320 -0.000 0.000 0.150 140 A C -0.914 176.634 177.584 -0.061 0.000 0.996 140 A CA -0.295 51.697 52.037 -0.074 0.000 1.746 140 A CB 0.996 19.947 19.000 -0.082 0.000 2.443 140 A HN 0.375 nan 8.150 nan 0.000 1.021 141 Q N 0.000 119.764 119.800 -0.060 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.773 55.803 -0.051 0.000 1.022 141 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481