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 2wdi_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 L N 2.502 123.774 121.223 0.081 0.000 2.410 2 L HA 0.315 4.655 4.340 0.000 0.000 0.260 2 L C -1.227 175.663 176.870 0.033 0.000 1.277 2 L CA 0.200 55.115 54.840 0.124 0.000 0.755 2 L CB -0.039 42.113 42.059 0.155 0.000 0.969 2 L HN 0.365 nan 8.230 nan 0.000 0.578 3 M N 0.051 119.628 119.600 -0.039 0.000 2.508 3 M HA 0.786 5.266 4.480 0.000 0.000 0.327 3 M C -2.318 173.832 176.300 -0.249 0.000 1.160 3 M CA -1.656 53.448 55.300 -0.327 0.000 0.980 3 M CB 1.712 34.080 32.600 -0.388 0.000 1.693 3 M HN 0.116 nan 8.290 nan 0.000 0.452 4 P HA 0.062 nan 4.420 nan 0.000 0.262 4 P C -0.434 176.778 177.300 -0.147 0.000 1.455 4 P CA 0.028 63.051 63.100 -0.129 0.000 1.217 4 P CB -0.383 31.186 31.700 -0.218 0.000 1.625 5 R N 1.962 122.432 120.500 -0.049 0.000 2.460 5 R HA -0.064 4.276 4.340 0.000 0.000 0.214 5 R C 0.946 177.223 176.300 -0.038 0.000 1.255 5 R CA 0.672 56.746 56.100 -0.043 0.000 1.229 5 R CB -0.593 29.704 30.300 -0.006 0.000 0.803 5 R HN 0.304 nan 8.270 nan 0.000 0.491 6 R N -0.129 120.339 120.500 -0.054 0.000 2.487 6 R HA 0.110 4.450 4.340 0.000 0.000 0.237 6 R C -0.669 175.602 176.300 -0.048 0.000 0.629 6 R CA -0.263 55.814 56.100 -0.038 0.000 0.861 6 R CB 0.057 30.341 30.300 -0.026 0.000 1.381 6 R HN 0.232 nan 8.270 nan 0.000 0.558 7 M N 0.891 120.453 119.600 -0.063 0.000 2.156 7 M HA -0.171 4.309 4.480 0.000 0.000 0.324 7 M C 1.597 177.849 176.300 -0.079 0.000 0.965 7 M CA 1.222 56.485 55.300 -0.063 0.000 0.952 7 M CB 0.516 33.101 32.600 -0.025 0.000 1.540 7 M HN -0.075 nan 8.290 nan 0.000 0.446 8 K N 1.379 121.675 120.400 -0.174 0.000 2.007 8 K HA -0.003 4.317 4.320 0.000 0.000 0.206 8 K C -0.212 176.240 176.600 -0.247 0.000 1.047 8 K CA 1.237 57.319 56.287 -0.341 0.000 0.937 8 K CB 0.114 32.194 32.500 -0.700 0.000 0.718 8 K HN 0.514 nan 8.250 nan 0.000 0.438 9 Y N 0.095 120.401 120.300 0.009 0.000 2.409 9 Y HA 0.233 4.783 4.550 0.000 0.000 0.339 9 Y C 1.334 177.249 175.900 0.024 0.000 1.033 9 Y CA -1.130 56.978 58.100 0.013 0.000 1.094 9 Y CB 1.806 40.272 38.460 0.009 0.000 1.210 9 Y HN -0.103 nan 8.280 nan 0.000 0.456 10 R N 1.862 122.486 120.500 0.207 0.000 2.064 10 R HA -0.017 4.323 4.340 0.000 0.000 0.228 10 R C -0.386 175.973 176.300 0.099 0.000 1.144 10 R CA 1.310 57.486 56.100 0.127 0.000 0.932 10 R CB 0.164 30.514 30.300 0.083 0.000 0.833 10 R HN 0.588 nan 8.270 nan 0.000 0.429 11 K N 0.570 121.008 120.400 0.063 0.000 2.203 11 K HA 0.179 4.499 4.320 0.000 0.000 0.251 11 K C -1.018 175.606 176.600 0.039 0.000 0.944 11 K CA -0.712 55.590 56.287 0.024 0.000 0.829 11 K CB 2.027 34.520 32.500 -0.012 0.000 1.125 11 K HN 0.244 nan 8.250 nan 0.000 0.430 12 Q N 0.961 120.776 119.800 0.026 0.000 2.456 12 Q HA 0.292 4.632 4.340 0.000 0.000 0.283 12 Q C -0.946 175.067 176.000 0.022 0.000 1.084 12 Q CA -1.040 54.784 55.803 0.035 0.000 0.801 12 Q CB 1.597 30.365 28.738 0.050 0.000 1.434 12 Q HN 0.414 nan 8.270 nan 0.000 0.419 13 Q N 0.622 120.444 119.800 0.035 0.000 2.524 13 Q HA 0.100 4.440 4.340 0.000 0.000 0.246 13 Q C 0.639 176.695 176.000 0.094 0.000 1.063 13 Q CA 0.150 55.987 55.803 0.057 0.000 0.945 13 Q CB 0.810 29.580 28.738 0.053 0.000 1.292 13 Q HN 0.578 nan 8.270 nan 0.000 0.518 14 R N 0.452 121.054 120.500 0.170 0.000 2.055 14 R HA 0.046 4.386 4.340 0.000 0.000 0.226 14 R C 0.473 176.979 176.300 0.344 0.000 1.135 14 R CA 0.694 57.006 56.100 0.353 0.000 0.959 14 R CB -0.390 30.169 30.300 0.430 0.000 0.854 14 R HN 0.918 nan 8.270 nan 0.000 0.431 15 G N 1.769 110.695 108.800 0.210 0.000 3.116 15 G HA2 -0.310 3.650 3.960 0.000 0.000 0.685 15 G HA3 -0.310 3.650 3.960 0.000 0.000 0.685 15 G C -0.611 174.398 174.900 0.183 0.000 1.327 15 G CA -0.031 45.166 45.100 0.161 0.000 1.107 15 G HN 0.361 nan 8.290 nan 0.000 0.591 16 R N 0.380 120.943 120.500 0.105 0.000 2.574 16 R HA 0.732 5.072 4.340 0.000 0.000 0.266 16 R C 0.424 176.776 176.300 0.086 0.000 1.157 16 R CA -0.621 55.522 56.100 0.072 0.000 1.187 16 R CB 0.221 30.538 30.300 0.029 0.000 1.179 16 R HN 0.598 nan 8.270 nan 0.000 0.600 17 L N 1.521 122.776 121.223 0.053 0.000 2.386 17 L HA 0.556 4.896 4.340 0.000 0.000 0.271 17 L C -0.681 176.204 176.870 0.025 0.000 0.993 17 L CA -1.332 53.541 54.840 0.056 0.000 0.819 17 L CB 1.740 43.839 42.059 0.067 0.000 1.294 17 L HN 0.463 nan 8.230 nan 0.000 0.414 18 K N 0.986 121.401 120.400 0.025 0.000 2.211 18 K HA 0.623 4.943 4.320 0.000 0.000 0.237 18 K C 0.348 176.953 176.600 0.009 0.000 1.002 18 K CA -0.640 55.655 56.287 0.013 0.000 0.885 18 K CB 1.410 33.918 32.500 0.013 0.000 1.136 18 K HN 0.698 nan 8.250 nan 0.000 0.448 19 G N -0.014 108.788 108.800 0.004 0.000 2.466 19 G HA2 0.319 4.279 3.960 0.000 0.000 0.279 19 G HA3 0.319 4.279 3.960 0.000 0.000 0.279 19 G C 0.063 174.963 174.900 0.001 0.000 1.410 19 G CA 0.659 45.760 45.100 0.001 0.000 1.065 19 G HN 0.845 nan 8.290 nan 0.000 0.547 20 A N -3.269 119.550 122.820 -0.002 0.000 6.088 20 A HA 0.208 4.528 4.320 0.000 0.000 0.261 20 A C 0.417 177.996 177.584 -0.008 0.000 2.138 20 A CA 1.320 53.354 52.037 -0.005 0.000 0.708 20 A CB -1.561 17.438 19.000 -0.002 0.000 1.068 20 A HN 2.174 nan 8.150 nan 0.000 0.364 21 T N -0.797 113.750 114.554 -0.012 0.000 3.128 21 T HA 0.432 4.782 4.350 0.000 0.000 0.363 21 T C 0.257 174.946 174.700 -0.020 0.000 1.610 21 T CA -0.173 61.916 62.100 -0.018 0.000 1.126 21 T CB 1.630 70.478 68.868 -0.034 0.000 1.416 21 T HN 0.731 nan 8.240 nan 0.000 0.480 22 K N 0.726 121.115 120.400 -0.019 0.000 2.555 22 K HA 0.275 4.595 4.320 0.000 0.000 0.193 22 K C 1.064 177.645 176.600 -0.031 0.000 1.032 22 K CA 0.729 57.006 56.287 -0.016 0.000 1.004 22 K CB -0.059 32.435 32.500 -0.010 0.000 0.804 22 K HN 0.891 nan 8.250 nan 0.000 0.496 23 G N -1.656 107.112 108.800 -0.054 0.000 2.357 23 G HA2 0.260 4.220 3.960 0.000 0.000 0.289 23 G HA3 0.260 4.220 3.960 0.000 0.000 0.289 23 G C -0.256 174.550 174.900 -0.157 0.000 1.302 23 G CA -0.257 44.785 45.100 -0.097 0.000 0.936 23 G HN 0.124 nan 8.290 nan 0.000 0.513 24 G N -0.271 108.355 108.800 -0.291 0.000 2.303 24 G HA2 0.133 4.093 3.960 0.000 0.000 0.260 24 G HA3 0.133 4.093 3.960 0.000 0.000 0.260 24 G C 0.366 175.096 174.900 -0.283 0.000 1.106 24 G CA 1.130 46.029 45.100 -0.335 0.000 0.900 24 G HN 1.862 nan 8.290 nan 0.000 0.495 25 D N -0.942 119.258 120.400 -0.332 0.000 2.479 25 D HA 0.267 4.907 4.640 0.000 0.000 0.218 25 D C 0.374 176.552 176.300 -0.202 0.000 1.177 25 D CA 0.023 53.909 54.000 -0.191 0.000 0.830 25 D CB -0.067 40.662 40.800 -0.119 0.000 1.014 25 D HN 0.751 nan 8.370 nan 0.000 0.503 26 Y N -2.300 117.883 120.300 -0.194 0.000 2.457 26 Y HA 0.518 5.068 4.550 0.000 0.000 0.343 26 Y C 0.886 176.847 175.900 0.102 0.000 0.994 26 Y CA -1.663 56.228 58.100 -0.348 0.000 1.031 26 Y CB 0.889 39.134 38.460 -0.359 0.000 1.246 26 Y HN -0.313 nan 8.280 nan 0.000 0.449 27 V N 2.752 123.096 119.914 0.717 0.000 2.250 27 V HA -0.354 3.766 4.120 0.000 0.000 0.250 27 V C 2.249 178.582 176.094 0.397 0.000 1.060 27 V CA 3.645 66.233 62.300 0.479 0.000 1.030 27 V CB -1.365 30.659 31.823 0.335 0.000 0.643 27 V HN 1.395 nan 8.190 nan 0.000 0.445 28 A N -2.423 120.624 122.820 0.379 0.000 3.776 28 A HA -0.344 3.976 4.320 0.000 0.000 0.269 28 A C 1.266 178.651 177.584 -0.331 0.000 1.008 28 A CA 2.709 54.817 52.037 0.119 0.000 1.013 28 A CB -1.612 17.596 19.000 0.347 0.000 1.025 28 A HN 0.615 nan 8.150 nan 0.000 0.770 29 F N -2.628 117.172 119.950 -0.250 0.000 2.244 29 F HA 0.460 4.987 4.527 0.000 0.000 0.272 29 F C 1.763 177.257 175.800 -0.510 0.000 0.882 29 F CA 0.378 57.996 58.000 -0.637 0.000 1.101 29 F CB -0.438 37.695 39.000 -1.445 0.000 1.097 29 F HN 0.417 nan 8.300 nan 0.000 0.762 30 G N -0.369 108.387 108.800 -0.073 0.000 2.795 30 G HA2 0.300 4.260 3.960 0.000 0.000 0.267 30 G HA3 0.300 4.260 3.960 0.000 0.000 0.267 30 G C -0.103 174.832 174.900 0.058 0.000 1.362 30 G CA -0.163 45.042 45.100 0.176 0.000 1.048 30 G HN -0.003 nan 8.290 nan 0.000 0.547 31 D N -1.225 119.214 120.400 0.064 0.000 2.197 31 D HA 0.072 4.712 4.640 0.000 0.000 0.212 31 D C -0.161 175.869 176.300 -0.449 0.000 0.963 31 D CA 1.347 55.220 54.000 -0.211 0.000 0.864 31 D CB 0.130 40.854 40.800 -0.127 0.000 1.009 31 D HN 0.296 nan 8.370 nan 0.000 0.479 32 Y N -0.327 120.038 120.300 0.108 0.000 2.524 32 Y HA 0.603 5.153 4.550 0.000 0.000 0.344 32 Y C 0.801 176.806 175.900 0.175 0.000 1.012 32 Y CA -0.989 57.183 58.100 0.120 0.000 1.068 32 Y CB 2.457 40.986 38.460 0.116 0.000 1.249 32 Y HN -0.165 nan 8.280 nan 0.000 0.468 33 G N 0.666 109.657 108.800 0.320 0.000 2.733 33 G HA2 0.584 4.544 3.960 0.000 0.000 0.288 33 G HA3 0.584 4.544 3.960 0.000 0.000 0.288 33 G C -2.447 172.603 174.900 0.249 0.000 1.373 33 G CA -0.852 44.418 45.100 0.284 0.000 0.895 33 G HN 0.431 nan 8.290 nan 0.000 0.479 34 L N 1.389 122.754 121.223 0.237 0.000 2.318 34 L HA 0.659 4.999 4.340 0.000 0.000 0.277 34 L C -0.182 176.755 176.870 0.112 0.000 1.008 34 L CA -0.956 53.999 54.840 0.193 0.000 0.846 34 L CB 1.114 43.339 42.059 0.277 0.000 1.220 34 L HN 0.394 nan 8.230 nan 0.000 0.423 35 V N 5.068 125.034 119.914 0.087 0.000 2.743 35 V HA 0.860 4.980 4.120 0.000 0.000 0.301 35 V C 0.206 176.313 176.094 0.022 0.000 1.057 35 V CA -0.161 62.163 62.300 0.041 0.000 1.006 35 V CB 1.722 33.573 31.823 0.046 0.000 1.024 35 V HN 0.965 nan 8.190 nan 0.000 0.473 36 A N 5.716 128.534 122.820 -0.004 0.000 2.290 36 A HA 0.615 4.935 4.320 0.000 0.000 0.310 36 A C 0.482 178.063 177.584 -0.004 0.000 1.202 36 A CA -0.573 51.459 52.037 -0.008 0.000 0.837 36 A CB 0.878 19.863 19.000 -0.025 0.000 1.139 36 A HN 0.937 nan 8.150 nan 0.000 0.509 37 L N 0.898 122.120 121.223 -0.001 0.000 2.354 37 L HA 0.153 4.493 4.340 0.000 0.000 0.212 37 L C 0.788 177.655 176.870 -0.005 0.000 1.091 37 L CA 0.555 55.394 54.840 -0.001 0.000 0.828 37 L CB -0.372 41.687 42.059 0.001 0.000 0.973 37 L HN 0.875 nan 8.230 nan 0.000 0.461 38 E N 0.609 120.804 120.200 -0.008 0.000 2.312 38 E HA 0.471 4.821 4.350 0.000 0.000 0.267 38 E C -2.761 173.833 176.600 -0.010 0.000 0.894 38 E CA -2.507 53.886 56.400 -0.011 0.000 0.773 38 E CB 1.836 31.528 29.700 -0.014 0.000 1.241 38 E HN -0.213 nan 8.360 nan 0.000 0.432 39 P HA 0.411 nan 4.420 nan 0.000 0.278 39 P C -1.008 176.286 177.300 -0.010 0.000 1.238 39 P CA -0.124 62.974 63.100 -0.002 0.000 0.794 39 P CB 1.343 33.041 31.700 -0.003 0.000 0.955 40 A N 1.653 124.488 122.820 0.025 0.000 2.517 40 A HA 0.406 4.726 4.320 0.000 0.000 0.296 40 A C -1.959 175.735 177.584 0.184 0.000 0.983 40 A CA -0.783 51.267 52.037 0.023 0.000 0.634 40 A CB 0.109 19.105 19.000 -0.007 0.000 1.341 40 A HN 0.313 nan 8.150 nan 0.000 0.438 41 W N 0.863 122.120 121.300 -0.071 0.000 2.358 41 W HA 0.570 5.230 4.660 0.000 0.000 0.307 41 W C -0.563 175.893 176.519 -0.104 0.000 1.203 41 W CA -0.835 56.454 57.345 -0.094 0.000 1.279 41 W CB 0.649 30.027 29.460 -0.135 0.000 1.264 41 W HN 0.359 nan 8.180 nan 0.000 0.474 42 I N 3.595 124.228 120.570 0.104 0.000 2.304 42 I HA 0.084 4.254 4.170 0.000 0.000 0.291 42 I C 1.096 177.213 176.117 0.000 0.000 1.018 42 I CA -0.593 60.729 61.300 0.036 0.000 1.260 42 I CB 0.641 38.645 38.000 0.007 0.000 1.390 42 I HN 0.284 nan 8.210 nan 0.000 0.475 43 T N 2.888 117.438 114.554 -0.006 0.000 2.900 43 T HA 0.344 4.694 4.350 0.000 0.000 0.307 43 T C 1.350 176.056 174.700 0.011 0.000 1.065 43 T CA -0.128 61.957 62.100 -0.025 0.000 1.105 43 T CB 1.158 70.006 68.868 -0.033 0.000 0.979 43 T HN 0.630 nan 8.240 nan 0.000 0.544 44 A N 2.098 124.927 122.820 0.016 0.000 2.070 44 A HA -0.091 4.229 4.320 0.000 0.000 0.220 44 A C 2.448 180.070 177.584 0.062 0.000 1.159 44 A CA 1.092 53.156 52.037 0.044 0.000 0.656 44 A CB -0.634 18.395 19.000 0.048 0.000 0.800 44 A HN 0.883 nan 8.150 nan 0.000 0.453 45 Q N 0.230 120.059 119.800 0.049 0.000 2.079 45 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 45 Q C 1.963 177.998 176.000 0.058 0.000 0.974 45 Q CA 1.757 57.590 55.803 0.049 0.000 0.840 45 Q CB -0.788 27.972 28.738 0.038 0.000 0.898 45 Q HN 0.850 nan 8.270 nan 0.000 0.430 46 Q N 0.584 120.420 119.800 0.060 0.000 2.030 46 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 46 Q C 2.376 178.457 176.000 0.135 0.000 0.986 46 Q CA 1.180 57.032 55.803 0.081 0.000 0.843 46 Q CB -0.253 28.527 28.738 0.070 0.000 0.904 46 Q HN 0.320 nan 8.270 nan 0.000 0.420 47 I N 0.931 121.597 120.570 0.160 0.000 2.043 47 I HA -0.332 3.838 4.170 0.000 0.000 0.231 47 I C 2.451 178.697 176.117 0.216 0.000 1.024 47 I CA 1.652 63.119 61.300 0.279 0.000 1.309 47 I CB -0.397 37.730 38.000 0.210 0.000 1.030 47 I HN 0.246 nan 8.210 nan 0.000 0.389 48 E N 1.075 121.358 120.200 0.137 0.000 2.394 48 E HA -0.240 4.110 4.350 0.000 0.000 0.202 48 E C 1.568 178.189 176.600 0.034 0.000 1.029 48 E CA 1.549 57.996 56.400 0.078 0.000 0.855 48 E CB -0.061 29.679 29.700 0.068 0.000 0.770 48 E HN 0.505 nan 8.360 nan 0.000 0.527 49 A N -0.137 122.708 122.820 0.042 0.000 1.997 49 A HA 0.396 4.716 4.320 0.000 0.000 0.212 49 A C 2.261 179.831 177.584 -0.024 0.000 1.178 49 A CA 0.802 52.846 52.037 0.011 0.000 0.698 49 A CB -0.339 18.677 19.000 0.027 0.000 0.842 49 A HN 0.339 nan 8.150 nan 0.000 0.458 50 A N -0.491 122.321 122.820 -0.013 0.000 2.119 50 A HA 0.047 4.367 4.320 0.000 0.000 0.216 50 A C 2.115 179.490 177.584 -0.348 0.000 1.152 50 A CA 1.152 53.123 52.037 -0.110 0.000 0.708 50 A CB -0.347 18.679 19.000 0.043 0.000 0.805 50 A HN 0.474 nan 8.150 nan 0.000 0.460 51 R N -0.471 119.866 120.500 -0.271 0.000 2.090 51 R HA 0.015 4.355 4.340 0.000 0.000 0.219 51 R C 1.627 177.803 176.300 -0.206 0.000 1.100 51 R CA 1.288 57.201 56.100 -0.313 0.000 0.991 51 R CB -0.161 30.055 30.300 -0.141 0.000 0.893 51 R HN 0.252 nan 8.270 nan 0.000 0.443 52 V N 1.764 121.602 119.914 -0.127 0.000 2.490 52 V HA -0.221 3.899 4.120 0.000 0.000 0.250 52 V C 2.520 178.532 176.094 -0.136 0.000 1.061 52 V CA 1.772 64.011 62.300 -0.102 0.000 1.064 52 V CB -0.670 31.118 31.823 -0.059 0.000 0.670 52 V HN 0.484 nan 8.190 nan 0.000 0.461 53 A N -0.513 122.213 122.820 -0.156 0.000 1.859 53 A HA -0.304 4.016 4.320 0.000 0.000 0.217 53 A C 2.133 179.569 177.584 -0.247 0.000 1.198 53 A CA 2.541 54.479 52.037 -0.166 0.000 0.629 53 A CB -0.568 18.337 19.000 -0.159 0.000 0.830 53 A HN 0.418 nan 8.150 nan 0.000 0.446 54 M N -0.758 118.637 119.600 -0.342 0.000 2.605 54 M HA -0.180 4.300 4.480 0.000 0.000 0.269 54 M C 2.217 178.123 176.300 -0.657 0.000 1.064 54 M CA 2.193 57.162 55.300 -0.552 0.000 1.078 54 M CB -0.905 31.435 32.600 -0.433 0.000 1.234 54 M HN 0.411 nan 8.290 nan 0.000 0.483 55 V N 0.410 120.108 119.914 -0.359 0.000 2.428 55 V HA -0.348 3.772 4.120 0.000 0.000 0.255 55 V C 2.478 178.476 176.094 -0.159 0.000 1.080 55 V CA 1.992 64.182 62.300 -0.185 0.000 1.083 55 V CB -0.438 31.337 31.823 -0.081 0.000 0.665 55 V HN 0.438 nan 8.190 nan 0.000 0.461 56 R N -0.964 119.437 120.500 -0.166 0.000 2.055 56 R HA -0.095 4.245 4.340 0.000 0.000 0.228 56 R C 2.268 178.527 176.300 -0.068 0.000 1.143 56 R CA 1.864 57.909 56.100 -0.092 0.000 0.945 56 R CB -1.166 29.090 30.300 -0.073 0.000 0.841 56 R HN 0.858 nan 8.270 nan 0.000 0.429 57 H N 0.418 119.342 119.070 -0.244 0.000 2.355 57 H HA -0.192 4.364 4.556 0.000 0.000 0.293 57 H C 0.410 175.696 175.328 -0.070 0.000 1.060 57 H CA 2.047 57.982 56.048 -0.188 0.000 1.167 57 H CB -0.283 29.314 29.762 -0.275 0.000 1.376 57 H HN 0.098 nan 8.280 nan 0.000 0.549 58 F N 2.487 122.284 119.950 -0.255 0.000 2.733 58 F HA 0.257 4.784 4.527 0.000 0.000 0.344 58 F C 0.238 175.960 175.800 -0.130 0.000 1.179 58 F CA -0.913 56.908 58.000 -0.298 0.000 1.316 58 F CB -1.123 37.722 39.000 -0.259 0.000 1.577 58 F HN 0.078 nan 8.300 nan 0.000 0.591 59 R N 1.870 122.409 120.500 0.064 0.000 3.588 59 R HA 0.007 4.347 4.340 0.000 0.000 0.321 59 R C -0.002 176.345 176.300 0.078 0.000 0.664 59 R CA 0.343 56.474 56.100 0.052 0.000 1.038 59 R CB -0.635 29.670 30.300 0.010 0.000 0.907 59 R HN 0.807 nan 8.270 nan 0.000 0.358 60 R N 0.176 120.743 120.500 0.112 0.000 3.496 60 R HA -0.096 4.244 4.340 0.000 0.000 0.439 60 R C 0.554 176.894 176.300 0.066 0.000 1.025 60 R CA 0.356 56.498 56.100 0.070 0.000 1.004 60 R CB -1.753 28.564 30.300 0.028 0.000 1.753 60 R HN 0.877 nan 8.270 nan 0.000 0.495 61 G N -0.007 108.895 108.800 0.169 0.000 2.570 61 G HA2 0.478 4.438 3.960 0.000 0.000 0.276 61 G HA3 0.478 4.438 3.960 0.000 0.000 0.276 61 G C 0.886 175.724 174.900 -0.102 0.000 1.346 61 G CA 0.004 45.039 45.100 -0.108 0.000 1.034 61 G HN 0.189 nan 8.290 nan 0.000 0.512 62 G N -1.209 107.457 108.800 -0.222 0.000 2.418 62 G HA2 0.307 4.267 3.960 0.000 0.000 0.276 62 G HA3 0.307 4.267 3.960 0.000 0.000 0.276 62 G C 0.297 175.155 174.900 -0.070 0.000 1.442 62 G CA -0.269 44.763 45.100 -0.113 0.000 1.066 62 G HN 0.662 nan 8.290 nan 0.000 0.553 63 K N -0.707 119.626 120.400 -0.112 0.000 2.185 63 K HA 0.374 4.694 4.320 0.000 0.000 0.271 63 K C -0.513 175.927 176.600 -0.267 0.000 1.013 63 K CA -0.301 55.840 56.287 -0.242 0.000 0.943 63 K CB 0.404 32.632 32.500 -0.452 0.000 0.998 63 K HN 0.279 nan 8.250 nan 0.000 0.468 64 I N 4.329 124.762 120.570 -0.230 0.000 2.362 64 I HA 0.238 4.408 4.170 0.000 0.000 0.289 64 I C -0.825 175.189 176.117 -0.172 0.000 0.994 64 I CA -0.836 60.422 61.300 -0.070 0.000 1.158 64 I CB 0.863 38.879 38.000 0.027 0.000 1.315 64 I HN 0.417 nan 8.210 nan 0.000 0.451 65 F N 6.746 126.774 119.950 0.131 0.000 2.411 65 F HA 0.445 4.972 4.527 0.000 0.000 0.355 65 F C 0.561 176.444 175.800 0.138 0.000 1.117 65 F CA -0.766 57.276 58.000 0.070 0.000 1.139 65 F CB 0.943 39.956 39.000 0.022 0.000 1.120 65 F HN 0.276 nan 8.300 nan 0.000 0.493 66 I N 1.550 122.275 120.570 0.258 0.000 2.328 66 I HA 0.529 4.699 4.170 0.000 0.000 0.287 66 I C 0.094 176.236 176.117 0.041 0.000 1.012 66 I CA -0.694 60.755 61.300 0.248 0.000 1.195 66 I CB 1.383 39.544 38.000 0.268 0.000 1.350 66 I HN 0.608 nan 8.210 nan 0.000 0.464 67 R N 6.542 127.020 120.500 -0.036 0.000 2.586 67 R HA 0.468 4.808 4.340 0.000 0.000 0.306 67 R C -0.228 176.014 176.300 -0.096 0.000 1.079 67 R CA -0.099 55.935 56.100 -0.109 0.000 1.083 67 R CB 0.117 30.335 30.300 -0.137 0.000 1.306 67 R HN 0.775 nan 8.270 nan 0.000 0.567 68 I N -3.683 116.847 120.570 -0.066 0.000 2.865 68 I HA 0.605 4.775 4.170 0.000 0.000 0.302 68 I C -1.380 174.817 176.117 0.133 0.000 1.140 68 I CA -1.254 60.033 61.300 -0.022 0.000 1.021 68 I CB 2.192 40.127 38.000 -0.108 0.000 1.233 68 I HN -0.254 nan 8.210 nan 0.000 0.427 69 F N 5.642 125.544 119.950 -0.080 0.000 2.561 69 F HA 0.640 5.167 4.527 0.000 0.000 0.313 69 F C -2.704 173.057 175.800 -0.064 0.000 1.126 69 F CA -2.635 55.327 58.000 -0.064 0.000 0.918 69 F CB 2.765 41.726 39.000 -0.064 0.000 1.199 69 F HN 0.278 nan 8.300 nan 0.000 0.444 70 P HA 0.195 nan 4.420 nan 0.000 0.274 70 P C -0.596 176.263 177.300 -0.736 0.000 1.470 70 P CA 0.045 62.865 63.100 -0.466 0.000 1.001 70 P CB 0.623 32.159 31.700 -0.274 0.000 1.332 71 D N 2.045 122.150 120.400 -0.492 0.000 2.423 71 D HA 0.005 4.645 4.640 0.000 0.000 0.212 71 D C 0.412 176.612 176.300 -0.167 0.000 1.060 71 D CA 0.079 53.843 54.000 -0.393 0.000 0.872 71 D CB 0.328 40.998 40.800 -0.216 0.000 1.012 71 D HN 0.258 nan 8.370 nan 0.000 0.503 72 K N 1.988 122.300 120.400 -0.147 0.000 2.349 72 K HA 0.249 4.569 4.320 0.000 0.000 0.288 72 K C -2.664 173.926 176.600 -0.017 0.000 1.058 72 K CA -1.604 54.604 56.287 -0.131 0.000 0.953 72 K CB 1.092 33.391 32.500 -0.335 0.000 0.997 72 K HN -0.158 nan 8.250 nan 0.000 0.477 73 P HA 0.021 nan 4.420 nan 0.000 0.282 73 P C -1.458 175.763 177.300 -0.132 0.000 1.262 73 P CA -0.291 62.760 63.100 -0.082 0.000 0.773 73 P CB 0.305 31.999 31.700 -0.010 0.000 0.879 74 Y N 3.123 123.224 120.300 -0.332 0.000 2.304 74 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 74 Y C -0.049 175.768 175.900 -0.139 0.000 1.123 74 Y CA 0.025 58.006 58.100 -0.197 0.000 1.218 74 Y CB 0.736 39.116 38.460 -0.135 0.000 1.207 74 Y HN 0.225 nan 8.280 nan 0.000 0.495 75 T N 7.190 121.403 114.554 -0.569 0.000 2.824 75 T HA 0.491 4.841 4.350 0.000 0.000 0.282 75 T C -1.398 172.971 174.700 -0.553 0.000 0.993 75 T CA -0.901 60.926 62.100 -0.455 0.000 0.967 75 T CB 0.897 69.640 68.868 -0.208 0.000 0.960 75 T HN 0.644 nan 8.240 nan 0.000 0.441 76 K N 2.534 122.708 120.400 -0.376 0.000 2.523 76 K HA 0.518 4.838 4.320 0.000 0.000 0.257 76 K C -1.146 175.366 176.600 -0.146 0.000 0.932 76 K CA -0.866 55.265 56.287 -0.260 0.000 0.812 76 K CB 1.613 33.957 32.500 -0.260 0.000 1.326 76 K HN 0.314 nan 8.250 nan 0.000 0.433 77 K N 3.177 123.518 120.400 -0.098 0.000 2.118 77 K HA 0.334 4.654 4.320 0.000 0.000 0.264 77 K C -2.278 174.291 176.600 -0.050 0.000 1.000 77 K CA -1.911 54.336 56.287 -0.066 0.000 0.929 77 K CB 0.779 33.250 32.500 -0.049 0.000 1.021 77 K HN 0.495 nan 8.250 nan 0.000 0.463 78 P HA -0.127 nan 4.420 nan 0.000 0.270 78 P C -0.501 176.786 177.300 -0.022 0.000 1.216 78 P CA 0.122 63.205 63.100 -0.028 0.000 0.788 78 P CB 0.424 32.110 31.700 -0.024 0.000 0.883 79 L N 2.016 123.229 121.223 -0.016 0.000 2.416 79 L HA 0.011 4.351 4.340 0.000 0.000 0.272 79 L C 1.006 177.870 176.870 -0.010 0.000 1.161 79 L CA 0.361 55.194 54.840 -0.011 0.000 0.845 79 L CB -0.143 41.912 42.059 -0.007 0.000 1.119 79 L HN 0.644 nan 8.230 nan 0.000 0.464 80 E N -0.080 120.115 120.200 -0.009 0.000 3.673 80 E HA -0.234 4.116 4.350 0.000 0.000 0.309 80 E C -0.166 176.428 176.600 -0.010 0.000 0.819 80 E CA 0.595 56.990 56.400 -0.008 0.000 1.111 80 E CB -1.259 28.438 29.700 -0.006 0.000 1.561 80 E HN 0.450 nan 8.360 nan 0.000 0.450 81 V N 0.883 120.790 119.914 -0.013 0.000 3.003 81 V HA 0.373 4.493 4.120 0.000 0.000 0.305 81 V C 0.690 176.776 176.094 -0.013 0.000 1.078 81 V CA -0.010 62.282 62.300 -0.013 0.000 1.083 81 V CB 1.120 32.933 31.823 -0.017 0.000 1.039 81 V HN 0.270 nan 8.190 nan 0.000 0.481 82 R N 4.574 125.067 120.500 -0.012 0.000 2.607 82 R HA 0.583 4.923 4.340 0.000 0.000 0.261 82 R C -0.107 176.185 176.300 -0.013 0.000 1.051 82 R CA -1.067 55.026 56.100 -0.011 0.000 1.110 82 R CB 0.253 30.547 30.300 -0.009 0.000 1.158 82 R HN 0.597 nan 8.270 nan 0.000 0.543 83 M N 0.552 120.145 119.600 -0.012 0.000 2.231 83 M HA 0.089 4.569 4.480 0.000 0.000 0.299 83 M C 1.102 177.394 176.300 -0.013 0.000 1.076 83 M CA 1.404 56.696 55.300 -0.012 0.000 1.152 83 M CB -0.867 31.727 32.600 -0.010 0.000 1.414 83 M HN 1.011 nan 8.290 nan 0.000 0.439 84 G N 1.247 110.038 108.800 -0.014 0.000 2.750 84 G HA2 -0.203 3.757 3.960 0.000 0.000 0.228 84 G HA3 -0.203 3.757 3.960 0.000 0.000 0.228 84 G C -0.217 174.674 174.900 -0.016 0.000 1.367 84 G CA -0.168 44.923 45.100 -0.014 0.000 0.871 84 G HN 0.786 nan 8.290 nan 0.000 0.560 85 K N -1.313 119.079 120.400 -0.015 0.000 3.200 85 K HA 0.053 4.373 4.320 0.000 0.000 0.272 85 K C 1.466 178.055 176.600 -0.018 0.000 1.150 85 K CA 2.374 58.651 56.287 -0.015 0.000 0.801 85 K CB -1.895 30.596 32.500 -0.015 0.000 1.269 85 K HN 2.945 nan 8.250 nan 0.000 0.500 86 G N -0.329 108.460 108.800 -0.019 0.000 2.548 86 G HA2 -0.253 3.707 3.960 0.000 0.000 0.208 86 G HA3 -0.253 3.707 3.960 0.000 0.000 0.208 86 G C -0.927 173.958 174.900 -0.025 0.000 1.308 86 G CA -0.067 45.020 45.100 -0.022 0.000 0.924 86 G HN 0.318 nan 8.290 nan 0.000 0.540 87 K N 0.257 120.639 120.400 -0.029 0.000 2.156 87 K HA 0.610 4.930 4.320 0.000 0.000 0.254 87 K C 1.184 177.757 176.600 -0.046 0.000 0.950 87 K CA 0.011 56.276 56.287 -0.036 0.000 0.849 87 K CB 1.073 33.553 32.500 -0.034 0.000 1.100 87 K HN 1.248 nan 8.250 nan 0.000 0.434 88 G N 2.265 111.029 108.800 -0.060 0.000 2.785 88 G HA2 -0.099 3.861 3.960 0.000 0.000 0.256 88 G HA3 -0.099 3.861 3.960 0.000 0.000 0.256 88 G C -0.344 174.507 174.900 -0.080 0.000 1.248 88 G CA -0.376 44.679 45.100 -0.076 0.000 0.914 88 G HN 0.769 nan 8.290 nan 0.000 0.580 89 N N -2.114 116.534 118.700 -0.087 0.000 2.413 89 N HA 0.405 5.145 4.740 0.000 0.000 0.266 89 N C -0.366 175.070 175.510 -0.123 0.000 1.238 89 N CA -0.647 52.353 53.050 -0.082 0.000 0.972 89 N CB 1.250 39.697 38.487 -0.066 0.000 1.210 89 N HN 0.244 nan 8.380 nan 0.000 0.547 90 V N 1.566 121.405 119.914 -0.125 0.000 2.385 90 V HA 0.104 4.224 4.120 0.000 0.000 0.269 90 V C 1.077 177.048 176.094 -0.205 0.000 1.043 90 V CA -0.245 61.938 62.300 -0.194 0.000 0.906 90 V CB 0.950 32.643 31.823 -0.217 0.000 0.995 90 V HN 0.613 nan 8.190 nan 0.000 0.467 91 E N 3.275 123.348 120.200 -0.213 0.000 2.016 91 E HA 0.141 4.491 4.350 0.000 0.000 0.190 91 E C 0.935 177.472 176.600 -0.105 0.000 0.985 91 E CA 1.300 57.628 56.400 -0.120 0.000 0.802 91 E CB 0.338 29.995 29.700 -0.071 0.000 0.762 91 E HN 0.871 nan 8.360 nan 0.000 0.448 92 G N -1.454 107.264 108.800 -0.137 0.000 2.600 92 G HA2 0.466 4.426 3.960 0.000 0.000 0.293 92 G HA3 0.466 4.426 3.960 0.000 0.000 0.293 92 G C -1.689 173.005 174.900 -0.343 0.000 1.408 92 G CA -0.803 44.181 45.100 -0.192 0.000 0.782 92 G HN -0.013 nan 8.290 nan 0.000 0.482 93 Y N -1.080 119.201 120.300 -0.031 0.000 2.534 93 Y HA 0.732 5.282 4.550 0.000 0.000 0.329 93 Y C 0.714 176.513 175.900 -0.168 0.000 1.154 93 Y CA -0.705 57.326 58.100 -0.116 0.000 1.192 93 Y CB 2.280 40.632 38.460 -0.181 0.000 1.275 93 Y HN 0.595 nan 8.280 nan 0.000 0.491 94 V N -1.501 118.360 119.914 -0.088 0.000 3.181 94 V HA 1.007 5.127 4.120 0.000 0.000 0.308 94 V C -1.169 174.799 176.094 -0.210 0.000 1.214 94 V CA -1.448 60.752 62.300 -0.167 0.000 1.053 94 V CB 1.519 33.197 31.823 -0.241 0.000 1.069 94 V HN 0.959 nan 8.190 nan 0.000 0.441 95 A N 1.269 124.000 122.820 -0.148 0.000 2.318 95 A HA 0.838 5.158 4.320 0.000 0.000 0.324 95 A C -0.484 177.058 177.584 -0.070 0.000 1.170 95 A CA -0.704 51.263 52.037 -0.118 0.000 0.810 95 A CB 1.390 20.348 19.000 -0.070 0.000 1.198 95 A HN 1.425 nan 8.150 nan 0.000 0.484 96 V N 2.497 122.374 119.914 -0.062 0.000 2.530 96 V HA 0.385 4.505 4.120 0.000 0.000 0.282 96 V C -0.118 175.999 176.094 0.038 0.000 1.048 96 V CA -0.200 62.126 62.300 0.044 0.000 0.997 96 V CB 1.120 32.973 31.823 0.050 0.000 0.987 96 V HN 0.581 nan 8.190 nan 0.000 0.477 97 V N 5.689 125.643 119.914 0.067 0.000 2.447 97 V HA 0.396 4.516 4.120 0.000 0.000 0.292 97 V C -0.057 176.052 176.094 0.024 0.000 1.021 97 V CA -0.908 61.403 62.300 0.018 0.000 0.850 97 V CB 1.599 33.416 31.823 -0.010 0.000 1.005 97 V HN 0.877 nan 8.190 nan 0.000 0.426 98 K N 4.722 125.128 120.400 0.011 0.000 2.095 98 K HA 0.550 4.870 4.320 0.000 0.000 0.252 98 K C -2.706 173.890 176.600 -0.007 0.000 0.977 98 K CA -1.994 54.298 56.287 0.008 0.000 0.900 98 K CB 1.209 33.715 32.500 0.010 0.000 1.060 98 K HN 0.304 nan 8.250 nan 0.000 0.449 99 P HA -0.110 nan 4.420 nan 0.000 0.261 99 P C 0.461 177.752 177.300 -0.014 0.000 1.183 99 P CA 1.157 64.251 63.100 -0.010 0.000 0.761 99 P CB 0.423 32.119 31.700 -0.007 0.000 0.785 100 G N 2.576 111.366 108.800 -0.017 0.000 2.491 100 G HA2 -0.217 3.743 3.960 0.000 0.000 0.203 100 G HA3 -0.217 3.743 3.960 0.000 0.000 0.203 100 G C 0.405 175.281 174.900 -0.040 0.000 1.052 100 G CA -0.358 44.727 45.100 -0.025 0.000 0.675 100 G HN 0.685 nan 8.290 nan 0.000 0.504 101 R N 1.169 121.641 120.500 -0.046 0.000 2.566 101 R HA 0.368 4.708 4.340 0.000 0.000 0.273 101 R C 0.046 176.307 176.300 -0.064 0.000 0.981 101 R CA 0.566 56.627 56.100 -0.066 0.000 1.091 101 R CB 0.406 30.668 30.300 -0.063 0.000 0.924 101 R HN 0.305 nan 8.270 nan 0.000 0.411 102 V N 8.153 128.022 119.914 -0.075 0.000 2.318 102 V HA 0.089 4.209 4.120 0.000 0.000 0.271 102 V C 0.991 177.034 176.094 -0.086 0.000 1.030 102 V CA -0.204 62.070 62.300 -0.044 0.000 0.844 102 V CB 0.996 32.813 31.823 -0.008 0.000 1.015 102 V HN 0.910 nan 8.190 nan 0.000 0.460 103 M N 4.300 123.814 119.600 -0.143 0.000 2.074 103 M HA 0.181 4.661 4.480 0.000 0.000 0.258 103 M C 0.223 176.318 176.300 -0.341 0.000 1.083 103 M CA 2.023 57.108 55.300 -0.359 0.000 1.128 103 M CB 0.007 32.242 32.600 -0.609 0.000 1.301 103 M HN 0.402 nan 8.290 nan 0.000 0.417 104 F N 0.348 120.342 119.950 0.072 0.000 2.509 104 F HA 0.442 4.969 4.527 0.000 0.000 0.334 104 F C -0.269 175.623 175.800 0.154 0.000 1.060 104 F CA -1.051 57.013 58.000 0.106 0.000 0.997 104 F CB 1.308 40.367 39.000 0.098 0.000 1.271 104 F HN 0.129 nan 8.300 nan 0.000 0.488 105 E N -0.566 119.906 120.200 0.454 0.000 2.830 105 E HA 0.452 4.802 4.350 0.000 0.000 0.333 105 E C -1.985 174.907 176.600 0.485 0.000 0.974 105 E CA -0.940 55.703 56.400 0.406 0.000 0.819 105 E CB 0.995 30.893 29.700 0.331 0.000 1.293 105 E HN 0.459 nan 8.360 nan 0.000 0.419 106 V N 0.196 120.367 119.914 0.427 0.000 2.612 106 V HA 1.008 5.128 4.120 0.000 0.000 0.301 106 V C -0.043 176.277 176.094 0.376 0.000 1.046 106 V CA 0.064 62.602 62.300 0.397 0.000 0.946 106 V CB 1.144 33.218 31.823 0.418 0.000 1.003 106 V HN 0.991 nan 8.190 nan 0.000 0.459 107 A N 2.110 125.105 122.820 0.292 0.000 2.566 107 A HA 0.881 5.201 4.320 0.000 0.000 0.292 107 A C 0.653 178.288 177.584 0.085 0.000 1.112 107 A CA -0.327 51.858 52.037 0.246 0.000 0.707 107 A CB 1.167 20.421 19.000 0.423 0.000 1.302 107 A HN 2.689 nan 8.150 nan 0.000 0.409 108 G N -1.188 107.648 108.800 0.061 0.000 2.198 108 G HA2 0.116 4.076 3.960 0.000 0.000 0.257 108 G HA3 0.116 4.076 3.960 0.000 0.000 0.257 108 G C -0.123 174.721 174.900 -0.094 0.000 1.042 108 G CA 0.496 45.591 45.100 -0.008 0.000 0.791 108 G HN 1.710 nan 8.290 nan 0.000 0.502 109 V N -0.773 119.086 119.914 -0.092 0.000 3.178 109 V HA 0.745 4.865 4.120 0.000 0.000 0.302 109 V C 0.846 176.895 176.094 -0.074 0.000 1.262 109 V CA -0.183 62.004 62.300 -0.189 0.000 1.030 109 V CB 1.960 33.472 31.823 -0.520 0.000 1.074 109 V HN 1.012 nan 8.190 nan 0.000 0.438 110 T N -0.058 114.440 114.554 -0.093 0.000 2.906 110 T HA 0.034 4.384 4.350 0.000 0.000 0.320 110 T C 1.095 175.752 174.700 -0.073 0.000 1.088 110 T CA 1.062 63.137 62.100 -0.042 0.000 1.120 110 T CB 0.749 69.589 68.868 -0.046 0.000 1.000 110 T HN 1.031 nan 8.240 nan 0.000 0.550 111 E N 1.252 121.408 120.200 -0.074 0.000 2.285 111 E HA -0.131 4.219 4.350 0.000 0.000 0.194 111 E C 1.727 178.189 176.600 -0.229 0.000 0.997 111 E CA 1.263 57.486 56.400 -0.295 0.000 0.845 111 E CB -0.163 29.470 29.700 -0.111 0.000 0.782 111 E HN 0.947 nan 8.360 nan 0.000 0.491 112 E N 0.586 120.734 120.200 -0.086 0.000 2.158 112 E HA -0.198 4.152 4.350 0.000 0.000 0.191 112 E C 2.100 178.716 176.600 0.027 0.000 0.982 112 E CA 0.774 57.157 56.400 -0.029 0.000 0.823 112 E CB -0.149 29.553 29.700 0.003 0.000 0.766 112 E HN 0.357 nan 8.360 nan 0.000 0.468 113 Q N 0.719 120.544 119.800 0.042 0.000 2.049 113 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 113 Q C 2.407 178.555 176.000 0.247 0.000 0.971 113 Q CA 1.176 57.101 55.803 0.204 0.000 0.833 113 Q CB -0.176 28.620 28.738 0.097 0.000 0.896 113 Q HN 0.417 nan 8.270 nan 0.000 0.434 114 A N 1.386 124.222 122.820 0.027 0.000 1.859 114 A HA -0.234 4.086 4.320 0.000 0.000 0.217 114 A C 2.083 179.648 177.584 -0.032 0.000 1.198 114 A CA 1.654 53.674 52.037 -0.028 0.000 0.629 114 A CB -0.573 18.120 19.000 -0.512 0.000 0.830 114 A HN 0.258 nan 8.150 nan 0.000 0.446 115 M N -0.946 118.572 119.600 -0.137 0.000 2.195 115 M HA -0.173 4.307 4.480 0.000 0.000 0.260 115 M C 1.908 178.201 176.300 -0.012 0.000 1.066 115 M CA 2.058 57.318 55.300 -0.066 0.000 1.089 115 M CB -1.255 31.304 32.600 -0.069 0.000 1.377 115 M HN 0.632 nan 8.290 nan 0.000 0.411 116 E N -0.020 120.191 120.200 0.018 0.000 2.075 116 E HA 0.108 4.458 4.350 0.000 0.000 0.190 116 E C 1.995 178.496 176.600 -0.164 0.000 0.969 116 E CA 1.307 57.663 56.400 -0.074 0.000 0.815 116 E CB -0.198 29.452 29.700 -0.083 0.000 0.776 116 E HN 0.321 nan 8.360 nan 0.000 0.457 117 A N 0.857 123.683 122.820 0.010 0.000 1.908 117 A HA -0.149 4.171 4.320 0.000 0.000 0.218 117 A C 2.230 179.780 177.584 -0.058 0.000 1.181 117 A CA 1.513 53.533 52.037 -0.027 0.000 0.627 117 A CB -0.786 18.283 19.000 0.114 0.000 0.818 117 A HN 0.341 nan 8.150 nan 0.000 0.445 118 L N -1.468 119.774 121.223 0.032 0.000 2.217 118 L HA -0.084 4.256 4.340 0.000 0.000 0.211 118 L C 2.730 179.611 176.870 0.018 0.000 1.107 118 L CA 1.171 56.039 54.840 0.048 0.000 0.783 118 L CB -0.513 41.618 42.059 0.119 0.000 0.919 118 L HN 0.473 nan 8.230 nan 0.000 0.442 119 R N 0.878 121.375 120.500 -0.006 0.000 2.070 119 R HA -0.172 4.168 4.340 0.000 0.000 0.232 119 R C 2.322 178.629 176.300 0.011 0.000 1.138 119 R CA 1.517 57.609 56.100 -0.013 0.000 0.936 119 R CB -0.076 30.219 30.300 -0.008 0.000 0.839 119 R HN 0.145 nan 8.270 nan 0.000 0.429 120 I N 1.332 121.907 120.570 0.009 0.000 2.248 120 I HA -0.243 3.926 4.170 0.000 0.000 0.248 120 I C 2.518 178.669 176.117 0.056 0.000 1.107 120 I CA 1.544 62.883 61.300 0.066 0.000 1.373 120 I CB -1.518 36.427 38.000 -0.092 0.000 1.055 120 I HN 0.328 nan 8.210 nan 0.000 0.418 121 A N 0.897 123.704 122.820 -0.021 0.000 1.898 121 A HA -0.074 4.246 4.320 0.000 0.000 0.216 121 A C 2.495 180.112 177.584 0.054 0.000 1.181 121 A CA 1.635 53.661 52.037 -0.018 0.000 0.620 121 A CB -1.312 17.625 19.000 -0.105 0.000 0.819 121 A HN 0.423 nan 8.150 nan 0.000 0.442 122 G N -1.748 107.059 108.800 0.013 0.000 2.501 122 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 122 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 122 G C 1.419 176.258 174.900 -0.102 0.000 1.114 122 G CA 1.092 46.169 45.100 -0.039 0.000 0.757 122 G HN 0.678 nan 8.290 nan 0.000 0.559 123 H N 0.234 119.314 119.070 0.016 0.000 2.448 123 H HA 0.093 4.649 4.556 0.000 0.000 0.292 123 H C 2.001 177.335 175.328 0.010 0.000 1.035 123 H CA 0.912 56.962 56.048 0.004 0.000 1.349 123 H CB 0.315 30.067 29.762 -0.017 0.000 1.425 123 H HN 0.174 nan 8.280 nan 0.000 0.539 124 K N 0.844 121.321 120.400 0.129 0.000 2.486 124 K HA 0.121 4.441 4.320 0.000 0.000 0.194 124 K C 0.776 177.428 176.600 0.087 0.000 1.033 124 K CA 0.127 56.466 56.287 0.086 0.000 1.004 124 K CB 0.119 32.653 32.500 0.056 0.000 0.798 124 K HN 0.225 nan 8.250 nan 0.000 0.495 125 L N 2.069 123.346 121.223 0.089 0.000 2.360 125 L HA 0.216 4.556 4.340 0.000 0.000 0.271 125 L C -1.267 175.631 176.870 0.047 0.000 1.057 125 L CA -1.721 53.167 54.840 0.079 0.000 0.803 125 L CB 1.200 43.316 42.059 0.095 0.000 1.207 125 L HN -0.164 nan 8.230 nan 0.000 0.445 126 P HA 0.067 nan 4.420 nan 0.000 0.253 126 P C -0.185 177.119 177.300 0.006 0.000 1.260 126 P CA 0.664 63.775 63.100 0.017 0.000 0.800 126 P CB 0.147 31.854 31.700 0.011 0.000 1.162 127 I N -4.291 116.283 120.570 0.006 0.000 3.516 127 I HA 0.571 4.741 4.170 0.000 0.000 0.302 127 I C -0.588 175.522 176.117 -0.012 0.000 1.143 127 I CA -1.736 59.562 61.300 -0.004 0.000 1.003 127 I CB 1.423 39.421 38.000 -0.004 0.000 1.347 127 I HN -0.465 nan 8.210 nan 0.000 0.486 128 K N 1.945 122.337 120.400 -0.013 0.000 2.156 128 K HA 0.503 4.823 4.320 0.000 0.000 0.271 128 K C -0.328 176.265 176.600 -0.012 0.000 0.995 128 K CA -0.248 56.028 56.287 -0.019 0.000 0.890 128 K CB 1.884 34.376 32.500 -0.013 0.000 1.073 128 K HN 0.928 nan 8.250 nan 0.000 0.454 129 T N -0.934 113.610 114.554 -0.016 0.000 2.742 129 T HA 0.636 4.986 4.350 0.000 0.000 0.282 129 T C -0.728 173.979 174.700 0.012 0.000 1.025 129 T CA -0.862 61.241 62.100 0.005 0.000 1.020 129 T CB 2.387 71.268 68.868 0.020 0.000 1.317 129 T HN 0.480 nan 8.240 nan 0.000 0.538 130 K N -0.206 120.216 120.400 0.036 0.000 2.551 130 K HA 0.655 4.975 4.320 0.000 0.000 0.269 130 K C -1.542 175.108 176.600 0.082 0.000 0.949 130 K CA -0.999 55.318 56.287 0.050 0.000 0.849 130 K CB 1.940 34.470 32.500 0.049 0.000 1.411 130 K HN 0.744 nan 8.250 nan 0.000 0.432 131 I N 2.747 123.374 120.570 0.095 0.000 2.648 131 I HA 0.591 4.761 4.170 0.000 0.000 0.304 131 I C -0.100 176.118 176.117 0.167 0.000 1.009 131 I CA -1.215 60.168 61.300 0.139 0.000 1.114 131 I CB 1.600 39.676 38.000 0.127 0.000 1.293 131 I HN 0.457 nan 8.210 nan 0.000 0.449 132 V N 1.784 121.830 119.914 0.220 0.000 3.182 132 V HA 0.595 4.715 4.120 0.000 0.000 0.308 132 V C -0.083 176.124 176.094 0.187 0.000 1.240 132 V CA -0.797 61.632 62.300 0.215 0.000 1.063 132 V CB 2.368 34.338 31.823 0.245 0.000 1.076 132 V HN 0.815 nan 8.190 nan 0.000 0.446 133 R N -0.609 119.916 120.500 0.043 0.000 1.864 133 R HA 0.565 4.905 4.340 0.000 0.000 0.174 133 R C 0.730 176.752 176.300 -0.463 0.000 1.773 133 R CA 0.062 56.026 56.100 -0.226 0.000 1.381 133 R CB 0.201 30.403 30.300 -0.162 0.000 1.066 133 R HN 0.716 nan 8.270 nan 0.000 0.482 134 R N 0.616 120.743 120.500 -0.621 0.000 2.558 134 R HA -0.039 4.301 4.340 0.000 0.000 0.069 134 R C -0.313 175.529 176.300 -0.763 0.000 0.505 134 R CA 0.225 55.685 56.100 -1.065 0.000 0.737 134 R CB -0.059 29.875 30.300 -0.610 0.000 0.912 134 R HN 0.497 nan 8.270 nan 0.000 0.583 135 D N 1.038 121.192 120.400 -0.410 0.000 1.740 135 D HA -0.153 4.487 4.640 0.000 0.000 0.295 135 D C 0.862 177.195 176.300 0.055 0.000 1.251 135 D CA 0.828 54.771 54.000 -0.095 0.000 1.068 135 D CB -0.272 40.541 40.800 0.022 0.000 1.835 135 D HN 0.082 nan 8.370 nan 0.000 0.619 136 A N -0.520 122.421 122.820 0.203 0.000 3.029 136 A HA 0.229 4.549 4.320 0.000 0.000 0.251 136 A C 0.435 178.194 177.584 0.292 0.000 1.749 136 A CA -0.342 51.804 52.037 0.181 0.000 1.386 136 A CB -1.342 17.723 19.000 0.107 0.000 1.043 136 A HN 0.455 nan 8.150 nan 0.000 0.638 137 Y N 0.184 120.449 120.300 -0.057 0.000 2.543 137 Y HA 0.028 4.578 4.550 0.000 0.000 0.249 137 Y C 0.391 176.179 175.900 -0.186 0.000 1.081 137 Y CA -0.770 57.271 58.100 -0.098 0.000 1.336 137 Y CB -0.174 38.245 38.460 -0.067 0.000 1.208 137 Y HN 0.386 nan 8.280 nan 0.000 0.502 138 D N 2.406 122.836 120.400 0.050 0.000 4.662 138 D HA -0.211 4.429 4.640 0.000 0.000 0.116 138 D C -0.383 175.842 176.300 -0.125 0.000 0.953 138 D CA 1.060 55.019 54.000 -0.069 0.000 0.570 138 D CB 0.185 40.954 40.800 -0.052 0.000 1.127 138 D HN 0.330 nan 8.370 nan 0.000 0.595 139 E N 0.747 120.847 120.200 -0.167 0.000 2.490 139 E HA 0.479 4.829 4.350 0.000 0.000 0.232 139 E C -0.555 175.984 176.600 -0.103 0.000 1.091 139 E CA -0.461 55.844 56.400 -0.159 0.000 1.050 139 E CB 0.303 29.877 29.700 -0.210 0.000 1.342 139 E HN 0.511 nan 8.360 nan 0.000 0.454 140 A N 1.591 124.364 122.820 -0.079 0.000 2.681 140 A HA 0.807 5.127 4.320 0.000 0.000 0.278 140 A C -0.914 176.642 177.584 -0.046 0.000 1.272 140 A CA -0.664 51.337 52.037 -0.059 0.000 0.750 140 A CB 1.220 20.186 19.000 -0.057 0.000 1.351 140 A HN 0.249 nan 8.150 nan 0.000 0.514 141 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 141 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481