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 3dwt_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGS VQAGGSLRLS cTASGGSXXS YSTFSLGWFR QAPGQEREAV DATA SEQUENCE AAIASMGGLT YYADSVKGRF TISRDNAKNT VTLQMNNLKP EDTAIYYcAA DATA SEQUENCE VRGYFMRLPS SHNFRYWGQG TQVTVSSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.819 176.094 -0.458 0.000 1.182 2 V CA 0.000 62.046 62.300 -0.423 0.000 1.235 2 V CB 0.000 31.479 31.823 -0.574 0.000 1.184 3 Q N 2.193 121.822 119.800 -0.284 0.000 2.423 3 Q HA 0.850 5.183 4.340 -0.011 0.000 0.278 3 Q C -1.701 174.216 176.000 -0.139 0.000 1.097 3 Q CA -1.078 54.627 55.803 -0.164 0.000 0.809 3 Q CB 3.100 31.798 28.738 -0.068 0.000 1.391 3 Q HN 0.826 nan 8.270 nan 0.000 0.428 4 L N 1.418 122.599 121.223 -0.069 0.000 2.329 4 L HA 0.637 4.971 4.340 -0.011 0.000 0.279 4 L C -0.830 176.029 176.870 -0.018 0.000 1.014 4 L CA -1.311 53.495 54.840 -0.057 0.000 0.814 4 L CB 2.083 44.108 42.059 -0.057 0.000 1.257 4 L HN 0.469 nan 8.230 nan 0.000 0.424 5 V N 2.137 122.040 119.914 -0.019 0.000 2.326 5 V HA 0.234 4.347 4.120 -0.011 0.000 0.281 5 V C -0.153 175.968 176.094 0.045 0.000 1.015 5 V CA -0.707 61.599 62.300 0.011 0.000 0.823 5 V CB 1.275 33.095 31.823 -0.004 0.000 1.009 5 V HN 0.708 nan 8.190 nan 0.000 0.436 6 E N 2.861 123.107 120.200 0.077 0.000 2.180 6 E HA 0.411 4.754 4.350 -0.011 0.000 0.283 6 E C -0.066 176.605 176.600 0.119 0.000 1.061 6 E CA -0.103 56.388 56.400 0.152 0.000 0.861 6 E CB 1.036 30.848 29.700 0.185 0.000 1.056 6 E HN 0.714 nan 8.360 nan 0.000 0.407 7 S N 1.384 117.161 115.700 0.129 0.000 2.718 7 S HA 0.742 5.206 4.470 -0.011 0.000 0.292 7 S C 0.496 175.118 174.600 0.036 0.000 1.125 7 S CA -0.334 57.904 58.200 0.063 0.000 1.013 7 S CB 1.180 64.407 63.200 0.046 0.000 1.192 7 S HN 0.842 nan 8.310 nan 0.000 0.535 8 G N -0.622 108.171 108.800 -0.011 0.000 2.791 8 G HA2 0.313 4.266 3.960 -0.011 0.000 0.256 8 G HA3 0.313 4.266 3.960 -0.011 0.000 0.256 8 G C 0.288 175.146 174.900 -0.070 0.000 1.380 8 G CA -0.267 44.797 45.100 -0.060 0.000 0.904 8 G HN 2.008 nan 8.290 nan 0.000 0.563 9 G N -2.730 105.998 108.800 -0.119 0.000 2.408 9 G HA2 0.619 4.572 3.960 -0.011 0.000 0.682 9 G HA3 0.619 4.572 3.960 -0.011 0.000 0.682 9 G C 0.728 175.569 174.900 -0.098 0.000 1.303 9 G CA 0.720 45.746 45.100 -0.122 0.000 0.966 9 G HN 3.199 nan 8.290 nan 0.000 0.560 10 G N -1.842 106.907 108.800 -0.085 0.000 2.347 10 G HA2 0.616 4.570 3.960 -0.011 0.000 0.341 10 G HA3 0.616 4.570 3.960 -0.011 0.000 0.341 10 G C -0.212 174.652 174.900 -0.060 0.000 1.287 10 G CA 0.635 45.698 45.100 -0.062 0.000 0.984 10 G HN 2.596 nan 8.290 nan 0.000 0.526 11 S N -1.404 114.271 115.700 -0.043 0.000 2.454 11 S HA 0.830 5.293 4.470 -0.011 0.000 0.306 11 S C -0.419 174.159 174.600 -0.037 0.000 1.100 11 S CA -0.088 58.093 58.200 -0.032 0.000 1.087 11 S CB 1.844 65.034 63.200 -0.016 0.000 1.019 11 S HN 2.162 nan 8.310 nan 0.000 0.480 12 V N 2.348 122.240 119.914 -0.037 0.000 3.040 12 V HA 0.552 4.666 4.120 -0.011 0.000 0.312 12 V C -0.970 175.111 176.094 -0.022 0.000 1.115 12 V CA -0.879 61.399 62.300 -0.037 0.000 0.998 12 V CB 2.178 33.967 31.823 -0.057 0.000 1.042 12 V HN 1.091 nan 8.190 nan 0.000 0.433 13 Q N 2.639 122.427 119.800 -0.019 0.000 2.261 13 Q HA 0.672 5.005 4.340 -0.011 0.000 0.252 13 Q C 0.205 176.200 176.000 -0.008 0.000 0.915 13 Q CA 0.013 55.810 55.803 -0.010 0.000 0.915 13 Q CB 1.476 30.208 28.738 -0.010 0.000 1.204 13 Q HN 1.207 nan 8.270 nan 0.000 0.421 14 A N 2.498 125.318 122.820 0.001 0.000 2.624 14 A HA 0.243 4.556 4.320 -0.011 0.000 0.231 14 A C 1.222 178.807 177.584 0.002 0.000 1.034 14 A CA 1.088 53.129 52.037 0.007 0.000 0.754 14 A CB -0.763 18.244 19.000 0.011 0.000 0.953 14 A HN 1.339 nan 8.150 nan 0.000 0.509 15 G N 1.301 110.105 108.800 0.006 0.000 2.253 15 G HA2 -0.017 3.936 3.960 -0.011 0.000 0.251 15 G HA3 -0.017 3.936 3.960 -0.011 0.000 0.251 15 G C 1.152 176.046 174.900 -0.010 0.000 0.998 15 G CA 0.740 45.840 45.100 0.001 0.000 0.621 15 G HN 2.152 nan 8.290 nan 0.000 0.524 16 G N -0.192 108.597 108.800 -0.018 0.000 2.616 16 G HA2 0.570 4.523 3.960 -0.011 0.000 0.268 16 G HA3 0.570 4.523 3.960 -0.011 0.000 0.268 16 G C 0.354 175.223 174.900 -0.051 0.000 1.213 16 G CA 1.102 46.181 45.100 -0.033 0.000 0.926 16 G HN 1.149 nan 8.290 nan 0.000 0.523 17 S N -1.633 114.025 115.700 -0.070 0.000 2.768 17 S HA 0.835 5.298 4.470 -0.011 0.000 0.300 17 S C -0.724 173.792 174.600 -0.140 0.000 1.122 17 S CA -0.717 57.421 58.200 -0.104 0.000 0.995 17 S CB 0.832 63.976 63.200 -0.093 0.000 1.195 17 S HN 0.765 nan 8.310 nan 0.000 0.547 18 L N 1.163 122.271 121.223 -0.191 0.000 3.355 18 L HA 0.344 4.677 4.340 -0.011 0.000 0.251 18 L C -1.411 175.284 176.870 -0.292 0.000 0.980 18 L CA -0.345 54.361 54.840 -0.223 0.000 1.051 18 L CB 1.423 43.333 42.059 -0.248 0.000 1.710 18 L HN 0.826 nan 8.230 nan 0.000 0.469 19 R N 5.144 125.492 120.500 -0.254 0.000 2.371 19 R HA 0.622 4.955 4.340 -0.011 0.000 0.312 19 R C -1.516 174.610 176.300 -0.290 0.000 0.980 19 R CA -0.609 55.324 56.100 -0.279 0.000 0.867 19 R CB 1.036 31.224 30.300 -0.185 0.000 1.163 19 R HN 0.593 nan 8.270 nan 0.000 0.492 20 L N 2.134 123.087 121.223 -0.450 0.000 2.417 20 L HA 0.381 4.714 4.340 -0.011 0.000 0.268 20 L C 0.400 177.106 176.870 -0.273 0.000 1.158 20 L CA -0.236 54.333 54.840 -0.452 0.000 0.819 20 L CB 1.559 43.076 42.059 -0.903 0.000 1.112 20 L HN 0.567 nan 8.230 nan 0.000 0.458 21 S N 0.746 116.472 115.700 0.043 0.000 2.569 21 S HA 0.643 5.107 4.470 -0.011 0.000 0.280 21 S C -1.501 173.356 174.600 0.428 0.000 1.111 21 S CA -0.533 57.799 58.200 0.221 0.000 0.887 21 S CB 1.798 65.050 63.200 0.087 0.000 1.095 21 S HN 0.723 nan 8.310 nan 0.000 0.476 22 c N 3.186 122.007 118.600 0.369 0.000 2.607 22 c HA 0.774 5.337 4.570 -0.011 0.000 0.350 22 c C -0.752 173.379 174.090 0.067 0.000 1.101 22 c CA -0.112 56.332 56.329 0.191 0.000 1.282 22 c CB 0.289 42.812 42.510 0.021 0.000 1.825 22 c HN 0.887 nan 8.230 nan 0.000 0.460 23 T N 4.522 119.078 114.554 0.003 0.000 2.829 23 T HA 0.696 5.039 4.350 -0.011 0.000 0.280 23 T C -0.037 174.602 174.700 -0.101 0.000 0.999 23 T CA -0.221 61.835 62.100 -0.074 0.000 0.983 23 T CB 1.631 70.450 68.868 -0.081 0.000 0.968 23 T HN 1.097 nan 8.240 nan 0.000 0.446 24 A N 2.499 125.222 122.820 -0.162 0.000 2.279 24 A HA 0.604 4.917 4.320 -0.011 0.000 0.306 24 A C 0.521 177.995 177.584 -0.184 0.000 1.300 24 A CA -0.499 51.442 52.037 -0.161 0.000 0.925 24 A CB 0.146 19.078 19.000 -0.113 0.000 1.152 24 A HN 0.669 nan 8.150 nan 0.000 0.544 25 S N 2.428 118.036 115.700 -0.153 0.000 2.508 25 S HA 0.775 5.239 4.470 -0.011 0.000 0.284 25 S C 0.252 174.770 174.600 -0.136 0.000 1.192 25 S CA 0.548 58.672 58.200 -0.126 0.000 1.070 25 S CB 0.556 63.702 63.200 -0.089 0.000 1.004 25 S HN 2.373 nan 8.310 nan 0.000 0.493 26 G N 1.988 110.725 108.800 -0.106 0.000 2.340 26 G HA2 0.398 4.352 3.960 -0.011 0.000 0.527 26 G HA3 0.398 4.352 3.960 -0.011 0.000 0.527 26 G C -0.475 174.386 174.900 -0.064 0.000 1.381 26 G CA -0.390 44.658 45.100 -0.086 0.000 1.001 26 G HN 1.209 nan 8.290 nan 0.000 0.626 27 G N -0.565 108.218 108.800 -0.029 0.000 2.723 27 G HA2 0.901 4.854 3.960 -0.011 0.000 0.295 27 G HA3 0.901 4.854 3.960 -0.011 0.000 0.295 27 G C -0.525 174.391 174.900 0.026 0.000 1.464 27 G CA 0.746 45.843 45.100 -0.006 0.000 1.012 27 G HN 1.536 nan 8.290 nan 0.000 0.522 32 Y N 3.724 124.056 120.300 0.052 0.000 2.200 32 Y HA -0.043 4.500 4.550 -0.010 0.000 0.290 32 Y C 2.543 178.555 175.900 0.187 0.000 1.137 32 Y CA 2.797 60.889 58.100 -0.014 0.000 1.163 32 Y CB -0.426 37.984 38.460 -0.084 0.000 0.988 32 Y HN 0.803 nan 8.280 nan 0.000 0.518 33 S N -2.066 113.750 115.700 0.194 0.000 2.571 33 S HA -0.155 4.308 4.470 -0.011 0.000 0.245 33 S C 1.492 176.145 174.600 0.088 0.000 0.976 33 S CA 1.409 59.674 58.200 0.108 0.000 0.954 33 S CB -0.896 62.371 63.200 0.111 0.000 0.756 33 S HN 0.472 nan 8.310 nan 0.000 0.535 34 T N 0.949 115.609 114.554 0.178 0.000 3.065 34 T HA 0.339 4.683 4.350 -0.011 0.000 0.252 34 T C -0.076 174.606 174.700 -0.030 0.000 1.099 34 T CA 0.015 62.166 62.100 0.083 0.000 1.063 34 T CB -0.198 68.721 68.868 0.084 0.000 0.948 34 T HN 0.347 nan 8.240 nan 0.000 0.506 35 F N 1.651 121.493 119.950 -0.179 0.000 2.399 35 F HA 0.583 5.104 4.527 -0.011 0.000 0.328 35 F C 0.688 176.362 175.800 -0.209 0.000 1.084 35 F CA -1.388 56.497 58.000 -0.193 0.000 1.053 35 F CB 1.173 40.001 39.000 -0.286 0.000 1.209 35 F HN -0.237 nan 8.300 nan 0.000 0.502 36 S N 2.493 118.198 115.700 0.009 0.000 2.473 36 S HA 0.786 5.250 4.470 -0.011 0.000 0.307 36 S C -0.783 173.991 174.600 0.290 0.000 1.094 36 S CA -0.600 57.562 58.200 -0.062 0.000 1.070 36 S CB 1.033 63.930 63.200 -0.505 0.000 1.019 36 S HN 0.364 nan 8.310 nan 0.000 0.480 37 L N 1.833 123.231 121.223 0.292 0.000 2.333 37 L HA 0.943 5.276 4.340 -0.011 0.000 0.269 37 L C 0.415 177.433 176.870 0.247 0.000 1.010 37 L CA -0.553 54.434 54.840 0.245 0.000 0.818 37 L CB 2.034 44.129 42.059 0.059 0.000 1.306 37 L HN 0.763 nan 8.230 nan 0.000 0.430 38 G N -0.005 108.652 108.800 -0.238 0.000 2.746 38 G HA2 0.512 4.466 3.960 -0.011 0.000 0.297 38 G HA3 0.512 4.466 3.960 -0.011 0.000 0.297 38 G C -2.444 172.289 174.900 -0.278 0.000 1.426 38 G CA -0.484 44.522 45.100 -0.156 0.000 0.989 38 G HN 0.379 nan 8.290 nan 0.000 0.520 39 W N 1.039 122.384 121.300 0.074 0.000 2.390 39 W HA 0.711 5.364 4.660 -0.012 0.000 0.312 39 W C -0.630 175.990 176.519 0.169 0.000 1.123 39 W CA -0.411 57.054 57.345 0.201 0.000 1.202 39 W CB 1.380 30.986 29.460 0.243 0.000 1.251 39 W HN 0.272 nan 8.180 nan 0.000 0.511 40 F N 2.290 122.435 119.950 0.324 0.000 2.594 40 F HA 0.687 5.205 4.527 -0.014 0.000 0.335 40 F C 0.455 176.404 175.800 0.249 0.000 1.058 40 F CA -1.535 56.633 58.000 0.280 0.000 0.981 40 F CB 1.690 40.909 39.000 0.364 0.000 1.289 40 F HN 0.285 nan 8.300 nan 0.000 0.490 41 R N 0.770 121.398 120.500 0.214 0.000 2.795 41 R HA 0.742 5.076 4.340 -0.011 0.000 0.268 41 R C -1.970 174.383 176.300 0.088 0.000 1.041 41 R CA -1.043 54.991 56.100 -0.110 0.000 0.927 41 R CB 2.465 32.225 30.300 -0.899 0.000 1.235 41 R HN 0.674 nan 8.270 nan 0.000 0.463 42 Q N 0.980 120.823 119.800 0.072 0.000 2.364 42 Q HA 0.507 4.840 4.340 -0.011 0.000 0.251 42 Q C -1.984 174.073 176.000 0.095 0.000 0.927 42 Q CA -0.492 55.383 55.803 0.121 0.000 0.924 42 Q CB 2.377 31.251 28.738 0.226 0.000 1.419 42 Q HN 0.875 nan 8.270 nan 0.000 0.427 43 A N 4.003 126.861 122.820 0.064 0.000 2.269 43 A HA 0.876 5.190 4.320 -0.011 0.000 0.327 43 A C -2.538 175.081 177.584 0.059 0.000 1.112 43 A CA -1.564 50.513 52.037 0.066 0.000 0.865 43 A CB 0.471 19.505 19.000 0.056 0.000 1.227 43 A HN 0.572 nan 8.150 nan 0.000 0.498 44 P HA 0.369 nan 4.420 nan 0.000 0.271 44 P C 0.870 178.190 177.300 0.033 0.000 1.233 44 P CA 1.632 64.758 63.100 0.044 0.000 0.764 44 P CB 0.832 32.557 31.700 0.041 0.000 0.825 45 G N 2.607 111.424 108.800 0.027 0.000 2.956 45 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.210 45 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.210 45 G C 0.079 174.990 174.900 0.017 0.000 1.316 45 G CA -0.465 44.647 45.100 0.020 0.000 0.819 45 G HN 0.549 nan 8.290 nan 0.000 0.544 46 Q N 1.540 121.353 119.800 0.022 0.000 2.417 46 Q HA 0.500 4.833 4.340 -0.011 0.000 0.241 46 Q C 0.270 176.281 176.000 0.018 0.000 1.008 46 Q CA 0.031 55.845 55.803 0.019 0.000 0.901 46 Q CB 0.831 29.582 28.738 0.021 0.000 1.259 46 Q HN 0.676 nan 8.270 nan 0.000 0.489 47 E N 0.728 120.936 120.200 0.013 0.000 2.405 47 E HA 0.155 4.498 4.350 -0.011 0.000 0.253 47 E C -0.394 176.218 176.600 0.020 0.000 1.257 47 E CA -0.553 55.850 56.400 0.005 0.000 0.960 47 E CB 0.602 30.304 29.700 0.003 0.000 1.077 47 E HN 0.278 nan 8.360 nan 0.000 0.512 48 R N 1.464 121.970 120.500 0.011 0.000 2.267 48 R HA 0.030 4.364 4.340 -0.011 0.000 0.319 48 R C -0.238 176.142 176.300 0.134 0.000 1.067 48 R CA 0.004 56.142 56.100 0.063 0.000 0.936 48 R CB 0.367 30.654 30.300 -0.021 0.000 1.006 48 R HN 0.528 nan 8.270 nan 0.000 0.452 49 E N 3.279 123.556 120.200 0.128 0.000 2.264 49 E HA 0.600 4.944 4.350 -0.011 0.000 0.260 49 E C -1.241 175.338 176.600 -0.034 0.000 0.961 49 E CA -1.270 55.172 56.400 0.069 0.000 0.834 49 E CB 1.406 31.109 29.700 0.004 0.000 1.230 49 E HN 0.537 nan 8.360 nan 0.000 0.412 50 A N 0.737 123.403 122.820 -0.258 0.000 2.293 50 A HA 0.467 4.781 4.320 -0.011 0.000 0.302 50 A C 0.259 177.667 177.584 -0.293 0.000 1.119 50 A CA -0.671 50.954 52.037 -0.686 0.000 0.823 50 A CB 1.366 19.948 19.000 -0.696 0.000 1.097 50 A HN 0.449 nan 8.150 nan 0.000 0.491 51 V N 0.141 119.930 119.914 -0.208 0.000 3.250 51 V HA 0.550 4.663 4.120 -0.011 0.000 0.240 51 V C 0.691 176.873 176.094 0.146 0.000 1.275 51 V CA 1.275 63.601 62.300 0.042 0.000 1.206 51 V CB 0.281 32.255 31.823 0.250 0.000 0.976 51 V HN 1.469 nan 8.190 nan 0.000 0.467 52 A N -0.475 122.417 122.820 0.120 0.000 2.583 52 A HA 0.867 5.180 4.320 -0.011 0.000 0.298 52 A C -1.048 176.600 177.584 0.107 0.000 1.055 52 A CA 0.265 52.352 52.037 0.084 0.000 0.714 52 A CB 1.056 20.200 19.000 0.239 0.000 1.277 52 A HN 0.787 nan 8.150 nan 0.000 0.406 53 A N 0.903 123.768 122.820 0.075 0.000 2.485 53 A HA 0.942 5.255 4.320 -0.011 0.000 0.292 53 A C -1.058 176.718 177.584 0.320 0.000 1.147 53 A CA -0.338 51.861 52.037 0.270 0.000 0.750 53 A CB 1.304 20.489 19.000 0.308 0.000 1.331 53 A HN 2.032 nan 8.150 nan 0.000 0.419 54 I N 0.616 121.416 120.570 0.384 0.000 2.563 54 I HA 0.595 4.758 4.170 -0.011 0.000 0.285 54 I C 0.195 176.362 176.117 0.083 0.000 1.123 54 I CA -0.496 60.950 61.300 0.243 0.000 1.059 54 I CB 1.165 39.272 38.000 0.178 0.000 1.229 54 I HN 0.962 nan 8.210 nan 0.000 0.442 55 A N 4.935 127.699 122.820 -0.093 0.000 2.386 55 A HA 0.562 4.876 4.320 -0.011 0.000 0.246 55 A C 0.535 178.016 177.584 -0.171 0.000 1.089 55 A CA 0.289 52.006 52.037 -0.533 0.000 0.790 55 A CB 0.334 18.879 19.000 -0.759 0.000 1.042 55 A HN 0.855 nan 8.150 nan 0.000 0.497 56 S N 0.113 115.745 115.700 -0.114 0.000 2.646 56 S HA 0.498 4.961 4.470 -0.011 0.000 0.273 56 S C 0.580 175.269 174.600 0.149 0.000 1.168 56 S CA 0.230 58.450 58.200 0.034 0.000 1.013 56 S CB 0.079 63.287 63.200 0.013 0.000 1.098 56 S HN 1.016 nan 8.310 nan 0.000 0.544 57 M N 0.255 119.897 119.600 0.070 0.000 2.333 57 M HA -0.220 4.254 4.480 -0.011 0.000 0.199 57 M C 0.851 177.188 176.300 0.061 0.000 0.376 57 M CA 0.859 56.178 55.300 0.031 0.000 0.440 57 M CB -2.288 30.266 32.600 -0.078 0.000 1.506 57 M HN 1.220 nan 8.290 nan 0.000 0.889 58 G N -2.289 106.559 108.800 0.080 0.000 3.768 58 G HA2 0.306 4.259 3.960 -0.011 0.000 0.214 58 G HA3 0.306 4.259 3.960 -0.011 0.000 0.214 58 G C 0.620 175.568 174.900 0.081 0.000 1.058 58 G CA 0.337 45.484 45.100 0.079 0.000 0.890 58 G HN 1.410 nan 8.290 nan 0.000 0.393 59 G N 0.237 109.091 108.800 0.090 0.000 2.145 59 G HA2 -0.092 3.862 3.960 -0.011 0.000 0.176 59 G HA3 -0.092 3.862 3.960 -0.011 0.000 0.176 59 G C 0.274 175.217 174.900 0.071 0.000 1.013 59 G CA 0.063 45.211 45.100 0.080 0.000 0.689 59 G HN 1.040 nan 8.290 nan 0.000 0.506 60 L N 1.967 123.237 121.223 0.079 0.000 2.499 60 L HA 0.419 4.752 4.340 -0.011 0.000 0.273 60 L C 1.342 178.227 176.870 0.025 0.000 1.195 60 L CA 0.918 55.776 54.840 0.030 0.000 0.882 60 L CB 0.586 42.711 42.059 0.111 0.000 1.133 60 L HN 0.444 nan 8.230 nan 0.000 0.483 61 T N -0.344 114.101 114.554 -0.180 0.000 2.888 61 T HA 0.670 5.013 4.350 -0.011 0.000 0.284 61 T C -0.842 173.534 174.700 -0.539 0.000 1.017 61 T CA -0.755 61.239 62.100 -0.178 0.000 1.022 61 T CB 1.514 70.319 68.868 -0.105 0.000 1.013 61 T HN 0.247 nan 8.240 nan 0.000 0.465 62 Y N -0.188 119.930 120.300 -0.304 0.000 2.492 62 Y HA 0.646 5.190 4.550 -0.010 0.000 0.346 62 Y C -1.058 174.553 175.900 -0.482 0.000 0.997 62 Y CA -1.437 56.526 58.100 -0.228 0.000 1.025 62 Y CB 1.834 40.251 38.460 -0.072 0.000 1.263 62 Y HN 0.714 nan 8.280 nan 0.000 0.454 63 Y N 0.195 120.592 120.300 0.163 0.000 2.545 63 Y HA 0.760 5.303 4.550 -0.011 0.000 0.348 63 Y C 0.045 175.963 175.900 0.030 0.000 1.002 63 Y CA -1.605 56.547 58.100 0.087 0.000 1.039 63 Y CB 1.775 40.267 38.460 0.054 0.000 1.271 63 Y HN 0.737 nan 8.280 nan 0.000 0.467 64 A N 1.192 124.095 122.820 0.138 0.000 2.371 64 A HA 0.202 4.515 4.320 -0.011 0.000 0.257 64 A C 0.750 178.345 177.584 0.019 0.000 1.089 64 A CA -0.326 51.730 52.037 0.032 0.000 0.794 64 A CB 0.171 19.153 19.000 -0.031 0.000 1.029 64 A HN 0.907 nan 8.150 nan 0.000 0.488 65 D N 1.305 121.705 120.400 0.001 0.000 2.106 65 D HA -0.195 4.438 4.640 -0.011 0.000 0.191 65 D C 2.301 178.564 176.300 -0.062 0.000 0.997 65 D CA 2.285 56.276 54.000 -0.016 0.000 0.834 65 D CB -0.471 40.322 40.800 -0.011 0.000 0.956 65 D HN 0.723 nan 8.370 nan 0.000 0.448 66 S N 0.347 115.998 115.700 -0.081 0.000 2.462 66 S HA -0.149 4.315 4.470 -0.011 0.000 0.243 66 S C 1.979 176.450 174.600 -0.216 0.000 1.003 66 S CA 1.507 59.637 58.200 -0.117 0.000 0.970 66 S CB -0.437 62.702 63.200 -0.101 0.000 0.762 66 S HN 0.287 nan 8.310 nan 0.000 0.510 67 V N -2.947 116.790 119.914 -0.295 0.000 3.604 67 V HA 0.426 4.539 4.120 -0.011 0.000 0.277 67 V C 0.567 176.455 176.094 -0.343 0.000 1.399 67 V CA -0.477 61.486 62.300 -0.562 0.000 1.034 67 V CB -0.626 30.483 31.823 -1.191 0.000 0.824 67 V HN 0.301 nan 8.190 nan 0.000 0.439 68 K N 1.031 121.315 120.400 -0.194 0.000 2.527 68 K HA 0.348 4.661 4.320 -0.011 0.000 0.278 68 K C 1.390 177.871 176.600 -0.197 0.000 0.981 68 K CA 1.491 57.647 56.287 -0.218 0.000 1.009 68 K CB 0.262 32.712 32.500 -0.084 0.000 0.895 68 K HN 0.732 nan 8.250 nan 0.000 0.493 69 G N 3.470 112.123 108.800 -0.245 0.000 2.579 69 G HA2 -0.336 3.617 3.960 -0.011 0.000 0.222 69 G HA3 -0.336 3.617 3.960 -0.011 0.000 0.222 69 G C 1.068 175.916 174.900 -0.086 0.000 1.201 69 G CA 0.430 45.447 45.100 -0.139 0.000 0.710 69 G HN 0.693 nan 8.290 nan 0.000 0.516 70 R N -0.540 119.942 120.500 -0.030 0.000 2.064 70 R HA 0.337 4.670 4.340 -0.011 0.000 0.221 70 R C 0.745 177.178 176.300 0.223 0.000 1.136 70 R CA 0.611 56.777 56.100 0.110 0.000 0.980 70 R CB -0.125 30.299 30.300 0.206 0.000 0.876 70 R HN 0.287 nan 8.270 nan 0.000 0.437 71 F N 1.278 121.141 119.950 -0.146 0.000 2.418 71 F HA 0.198 4.719 4.527 -0.010 0.000 0.341 71 F C 0.314 176.007 175.800 -0.178 0.000 1.120 71 F CA -0.186 57.752 58.000 -0.103 0.000 1.232 71 F CB 1.177 40.192 39.000 0.024 0.000 1.175 71 F HN -0.178 nan 8.300 nan 0.000 0.569 72 T N 4.585 119.231 114.554 0.153 0.000 3.176 72 T HA 0.320 4.663 4.350 -0.011 0.000 0.337 72 T C -0.376 174.487 174.700 0.271 0.000 0.957 72 T CA -0.409 61.810 62.100 0.198 0.000 1.092 72 T CB 0.586 69.494 68.868 0.066 0.000 1.018 72 T HN 0.502 nan 8.240 nan 0.000 0.473 73 I N 3.477 124.327 120.570 0.467 0.000 2.581 73 I HA 0.660 4.824 4.170 -0.011 0.000 0.288 73 I C 0.184 176.447 176.117 0.243 0.000 1.047 73 I CA 0.319 61.804 61.300 0.308 0.000 1.374 73 I CB 0.666 38.855 38.000 0.315 0.000 1.423 73 I HN 0.749 nan 8.210 nan 0.000 0.549 74 S N 6.680 122.510 115.700 0.217 0.000 2.688 74 S HA 0.729 5.192 4.470 -0.011 0.000 0.275 74 S C -1.002 173.715 174.600 0.196 0.000 1.175 74 S CA -1.088 57.218 58.200 0.177 0.000 0.818 74 S CB 1.964 65.244 63.200 0.133 0.000 1.157 74 S HN 0.902 nan 8.310 nan 0.000 0.482 75 R N -0.201 120.401 120.500 0.170 0.000 2.707 75 R HA 0.684 5.017 4.340 -0.011 0.000 0.272 75 R C -2.259 174.137 176.300 0.159 0.000 1.011 75 R CA -0.689 55.531 56.100 0.200 0.000 0.893 75 R CB 1.671 32.111 30.300 0.234 0.000 1.233 75 R HN 0.585 nan 8.270 nan 0.000 0.464 76 D N 1.563 122.053 120.400 0.150 0.000 2.378 76 D HA 0.191 4.824 4.640 -0.011 0.000 0.265 76 D C -0.197 176.143 176.300 0.066 0.000 1.229 76 D CA -0.433 53.617 54.000 0.084 0.000 0.914 76 D CB 0.996 41.815 40.800 0.032 0.000 1.140 76 D HN 0.551 nan 8.370 nan 0.000 0.516 77 N N 1.591 120.381 118.700 0.149 0.000 2.272 77 N HA -0.169 4.565 4.740 -0.011 0.000 0.185 77 N C 1.593 177.125 175.510 0.036 0.000 1.014 77 N CA 0.920 54.091 53.050 0.202 0.000 0.870 77 N CB 0.189 38.810 38.487 0.223 0.000 0.975 77 N HN 0.467 nan 8.380 nan 0.000 0.433 78 A N 1.322 124.148 122.820 0.010 0.000 1.930 78 A HA -0.082 4.231 4.320 -0.011 0.000 0.217 78 A C 1.934 179.471 177.584 -0.078 0.000 1.175 78 A CA 1.227 53.251 52.037 -0.021 0.000 0.627 78 A CB -0.129 18.867 19.000 -0.006 0.000 0.815 78 A HN 0.239 nan 8.150 nan 0.000 0.443 79 K N -0.837 119.499 120.400 -0.107 0.000 2.374 79 K HA 0.104 4.418 4.320 -0.011 0.000 0.196 79 K C -0.463 175.956 176.600 -0.301 0.000 1.023 79 K CA 0.135 56.333 56.287 -0.149 0.000 1.103 79 K CB 0.160 32.603 32.500 -0.095 0.000 0.848 79 K HN 0.418 nan 8.250 nan 0.000 0.528 80 N N 1.571 119.960 118.700 -0.518 0.000 2.714 80 N HA -0.139 4.595 4.740 -0.011 0.000 0.253 80 N C -1.427 173.494 175.510 -0.982 0.000 1.024 80 N CA 1.172 53.441 53.050 -1.302 0.000 0.726 80 N CB -1.257 36.688 38.487 -0.904 0.000 0.908 80 N HN 0.112 nan 8.380 nan 0.000 0.542 81 T N -0.986 113.283 114.554 -0.475 0.000 2.893 81 T HA 0.666 5.010 4.350 -0.011 0.000 0.293 81 T C -0.091 174.702 174.700 0.155 0.000 1.027 81 T CA -0.632 61.411 62.100 -0.094 0.000 0.988 81 T CB 2.392 71.234 68.868 -0.044 0.000 1.043 81 T HN -0.076 nan 8.240 nan 0.000 0.461 82 V N 2.297 122.354 119.914 0.238 0.000 2.581 82 V HA 0.729 4.842 4.120 -0.011 0.000 0.303 82 V C -0.078 176.271 176.094 0.424 0.000 1.041 82 V CA -0.685 61.818 62.300 0.338 0.000 0.907 82 V CB 1.969 33.978 31.823 0.310 0.000 0.994 82 V HN 1.019 nan 8.190 nan 0.000 0.442 83 T N 5.108 119.886 114.554 0.374 0.000 2.879 83 T HA 0.555 4.899 4.350 -0.011 0.000 0.290 83 T C -1.039 173.710 174.700 0.083 0.000 0.993 83 T CA -0.290 61.940 62.100 0.217 0.000 0.975 83 T CB 1.532 70.459 68.868 0.097 0.000 0.981 83 T HN 0.433 nan 8.240 nan 0.000 0.439 84 L N 3.837 124.883 121.223 -0.296 0.000 2.294 84 L HA 0.603 4.936 4.340 -0.011 0.000 0.283 84 L C -0.444 176.164 176.870 -0.436 0.000 1.015 84 L CA -0.526 54.020 54.840 -0.491 0.000 0.831 84 L CB 1.430 42.754 42.059 -1.224 0.000 1.217 84 L HN 0.528 nan 8.230 nan 0.000 0.420 85 Q N 5.360 125.004 119.800 -0.261 0.000 2.390 85 Q HA 0.492 4.826 4.340 -0.011 0.000 0.249 85 Q C -1.332 174.440 176.000 -0.380 0.000 0.996 85 Q CA 0.147 55.790 55.803 -0.267 0.000 0.899 85 Q CB 0.886 29.547 28.738 -0.128 0.000 1.216 85 Q HN 0.673 nan 8.270 nan 0.000 0.465 86 M N 4.194 123.444 119.600 -0.582 0.000 2.061 86 M HA 0.351 4.824 4.480 -0.011 0.000 0.346 86 M C 0.319 176.428 176.300 -0.318 0.000 1.112 86 M CA -0.475 54.349 55.300 -0.794 0.000 1.021 86 M CB 1.145 33.020 32.600 -1.209 0.000 1.530 86 M HN 0.518 nan 8.290 nan 0.000 0.437 87 N N 1.313 119.945 118.700 -0.113 0.000 2.428 87 N HA 0.018 4.752 4.740 -0.011 0.000 0.181 87 N C 0.170 175.676 175.510 -0.006 0.000 1.028 87 N CA 0.796 53.815 53.050 -0.051 0.000 0.877 87 N CB 0.339 38.810 38.487 -0.027 0.000 1.064 87 N HN 0.565 nan 8.380 nan 0.000 0.434 88 N N 1.579 120.313 118.700 0.057 0.000 3.112 88 N HA 0.175 4.909 4.740 -0.011 0.000 0.270 88 N C -0.959 174.602 175.510 0.086 0.000 1.385 88 N CA -0.107 52.972 53.050 0.049 0.000 0.986 88 N CB 0.137 38.648 38.487 0.040 0.000 1.261 88 N HN 0.095 nan 8.380 nan 0.000 0.495 89 L N 2.092 123.353 121.223 0.063 0.000 2.499 89 L HA 0.089 4.422 4.340 -0.011 0.000 0.273 89 L C 0.632 177.544 176.870 0.070 0.000 1.195 89 L CA 0.512 55.404 54.840 0.087 0.000 0.882 89 L CB 0.377 42.447 42.059 0.018 0.000 1.133 89 L HN 0.141 nan 8.230 nan 0.000 0.483 90 K N 3.811 124.266 120.400 0.092 0.000 2.340 90 K HA 0.363 4.677 4.320 -0.011 0.000 0.244 90 K C -1.983 174.660 176.600 0.072 0.000 0.973 90 K CA -1.734 54.591 56.287 0.063 0.000 0.828 90 K CB 1.588 34.121 32.500 0.054 0.000 1.226 90 K HN 0.096 nan 8.250 nan 0.000 0.437 91 P HA -0.208 nan 4.420 nan 0.000 0.222 91 P C 0.257 177.598 177.300 0.069 0.000 1.142 91 P CA 1.177 64.310 63.100 0.056 0.000 0.788 91 P CB 0.250 31.974 31.700 0.039 0.000 0.767 92 E N -0.990 119.252 120.200 0.069 0.000 2.358 92 E HA -0.093 4.251 4.350 -0.011 0.000 0.195 92 E C 0.950 177.615 176.600 0.108 0.000 1.010 92 E CA 0.801 57.242 56.400 0.068 0.000 0.856 92 E CB -0.781 28.944 29.700 0.042 0.000 0.795 92 E HN 0.359 nan 8.360 nan 0.000 0.504 93 D N 1.214 121.711 120.400 0.161 0.000 2.323 93 D HA -0.023 4.611 4.640 -0.011 0.000 0.209 93 D C 0.077 176.576 176.300 0.331 0.000 0.973 93 D CA 0.459 54.637 54.000 0.297 0.000 0.874 93 D CB -0.172 40.842 40.800 0.355 0.000 0.930 93 D HN -0.015 nan 8.370 nan 0.000 0.521 94 T N 1.672 116.347 114.554 0.201 0.000 2.758 94 T HA 0.399 4.742 4.350 -0.011 0.000 0.281 94 T C 0.248 175.067 174.700 0.198 0.000 0.963 94 T CA 0.214 62.420 62.100 0.178 0.000 1.201 94 T CB 0.211 69.141 68.868 0.104 0.000 0.906 94 T HN 0.183 nan 8.240 nan 0.000 0.528 95 A N 3.794 126.783 122.820 0.282 0.000 2.410 95 A HA 0.616 4.929 4.320 -0.011 0.000 0.300 95 A C -1.438 176.327 177.584 0.302 0.000 1.077 95 A CA -0.929 51.239 52.037 0.218 0.000 0.610 95 A CB 0.600 19.665 19.000 0.107 0.000 1.371 95 A HN 0.785 nan 8.150 nan 0.000 0.510 96 I N 0.669 121.349 120.570 0.183 0.000 2.321 96 I HA 0.648 4.812 4.170 -0.011 0.000 0.291 96 I C -1.522 174.644 176.117 0.083 0.000 0.998 96 I CA -0.601 60.773 61.300 0.122 0.000 1.227 96 I CB 0.528 38.504 38.000 -0.041 0.000 1.368 96 I HN 0.529 nan 8.210 nan 0.000 0.466 97 Y N 7.056 127.325 120.300 -0.051 0.000 2.326 97 Y HA 0.410 4.954 4.550 -0.009 0.000 0.337 97 Y C -0.743 175.218 175.900 0.102 0.000 1.023 97 Y CA -0.328 57.866 58.100 0.157 0.000 1.143 97 Y CB 0.805 39.416 38.460 0.250 0.000 1.183 97 Y HN 0.402 nan 8.280 nan 0.000 0.485 98 Y N 1.430 122.036 120.300 0.510 0.000 2.387 98 Y HA 0.477 5.021 4.550 -0.009 0.000 0.336 98 Y C 0.201 176.184 175.900 0.138 0.000 1.067 98 Y CA -0.912 57.408 58.100 0.368 0.000 1.114 98 Y CB 1.420 40.129 38.460 0.415 0.000 1.208 98 Y HN 0.662 nan 8.280 nan 0.000 0.458 99 c N 2.665 121.221 118.600 -0.073 0.000 2.370 99 c HA 0.958 5.522 4.570 -0.011 0.000 0.354 99 c C -0.176 173.566 174.090 -0.580 0.000 1.218 99 c CA -0.191 55.702 56.329 -0.727 0.000 2.154 99 c CB -0.588 41.423 42.510 -0.833 0.000 2.391 99 c HN 0.932 nan 8.230 nan 0.000 0.540 100 A N 3.153 125.430 122.820 -0.905 0.000 2.572 100 A HA 0.973 5.286 4.320 -0.011 0.000 0.295 100 A C -0.911 176.213 177.584 -0.766 0.000 1.072 100 A CA 0.077 51.360 52.037 -1.256 0.000 0.691 100 A CB 1.361 18.814 19.000 -2.578 0.000 1.291 100 A HN 2.212 nan 8.150 nan 0.000 0.404 101 A N -0.190 122.470 122.820 -0.266 0.000 2.587 101 A HA 0.910 5.224 4.320 -0.011 0.000 0.293 101 A C -1.343 176.499 177.584 0.430 0.000 1.087 101 A CA -0.277 51.935 52.037 0.293 0.000 0.692 101 A CB 1.584 20.798 19.000 0.357 0.000 1.291 101 A HN 2.342 nan 8.150 nan 0.000 0.407 102 V N 1.001 121.136 119.914 0.367 0.000 3.000 102 V HA 0.562 4.676 4.120 -0.011 0.000 0.300 102 V C -0.785 175.100 176.094 -0.348 0.000 1.251 102 V CA -0.611 61.679 62.300 -0.015 0.000 0.972 102 V CB 1.955 33.703 31.823 -0.124 0.000 1.065 102 V HN 1.001 nan 8.190 nan 0.000 0.431 103 R N 3.813 123.883 120.500 -0.717 0.000 2.891 103 R HA 0.611 4.944 4.340 -0.011 0.000 0.248 103 R C 0.195 176.238 176.300 -0.428 0.000 1.439 103 R CA 0.856 56.367 56.100 -0.980 0.000 1.288 103 R CB 0.049 29.745 30.300 -1.006 0.000 1.212 103 R HN 1.091 nan 8.270 nan 0.000 0.605 104 G N 1.171 109.792 108.800 -0.298 0.000 2.578 104 G HA2 0.182 4.135 3.960 -0.011 0.000 0.302 104 G HA3 0.182 4.135 3.960 -0.011 0.000 0.302 104 G C -2.350 172.491 174.900 -0.098 0.000 1.243 104 G CA -0.420 44.584 45.100 -0.159 0.000 0.843 104 G HN 0.312 nan 8.290 nan 0.000 0.486 105 Y N -0.707 119.453 120.300 -0.233 0.000 2.644 105 Y HA 0.778 5.322 4.550 -0.011 0.000 0.338 105 Y C -1.426 174.356 175.900 -0.197 0.000 1.119 105 Y CA -1.422 56.478 58.100 -0.334 0.000 1.060 105 Y CB 2.280 40.614 38.460 -0.210 0.000 1.294 105 Y HN 1.093 nan 8.280 nan 0.000 0.472 106 F N 0.519 120.037 119.950 -0.719 0.000 2.799 106 F HA 0.446 4.967 4.527 -0.009 0.000 0.316 106 F C -1.297 174.060 175.800 -0.739 0.000 1.155 106 F CA -1.525 56.160 58.000 -0.525 0.000 0.916 106 F CB 0.918 39.661 39.000 -0.428 0.000 1.294 106 F HN 0.398 nan 8.300 nan 0.000 0.447 107 M N 0.003 119.536 119.600 -0.111 0.000 2.875 107 M HA 0.634 5.107 4.480 -0.011 0.000 0.403 107 M C -1.147 174.974 176.300 -0.298 0.000 1.304 107 M CA -0.241 54.974 55.300 -0.142 0.000 0.854 107 M CB 0.718 33.372 32.600 0.090 0.000 1.415 107 M HN 0.611 nan 8.290 nan 0.000 0.505 108 R N 0.524 120.642 120.500 -0.636 0.000 2.831 108 R HA 0.609 4.942 4.340 -0.011 0.000 0.266 108 R C -1.123 174.676 176.300 -0.835 0.000 1.051 108 R CA -0.829 54.955 56.100 -0.528 0.000 0.943 108 R CB 0.789 30.947 30.300 -0.236 0.000 1.228 108 R HN 0.221 nan 8.270 nan 0.000 0.467 109 L N 3.489 124.475 121.223 -0.395 0.000 2.410 109 L HA 0.377 4.710 4.340 -0.011 0.000 0.273 109 L C -2.041 174.584 176.870 -0.409 0.000 1.144 109 L CA -1.245 53.408 54.840 -0.313 0.000 0.863 109 L CB 0.543 42.559 42.059 -0.072 0.000 1.140 109 L HN 0.470 nan 8.230 nan 0.000 0.463 110 P HA 0.237 nan 4.420 nan 0.000 0.293 110 P C -1.012 176.252 177.300 -0.060 0.000 1.298 110 P CA -0.367 62.456 63.100 -0.461 0.000 0.757 110 P CB 0.621 31.885 31.700 -0.726 0.000 1.262 111 S N -2.718 113.064 115.700 0.137 0.000 2.667 111 S HA 0.346 4.809 4.470 -0.011 0.000 0.292 111 S C 1.155 176.095 174.600 0.567 0.000 1.126 111 S CA 0.120 58.538 58.200 0.363 0.000 0.881 111 S CB 0.908 64.301 63.200 0.322 0.000 1.132 111 S HN 0.448 nan 8.310 nan 0.000 0.492 112 S N 0.462 116.451 115.700 0.482 0.000 2.380 112 S HA -0.304 4.159 4.470 -0.011 0.000 0.229 112 S C 1.526 176.225 174.600 0.165 0.000 1.043 112 S CA 1.694 60.028 58.200 0.224 0.000 1.038 112 S CB -1.431 61.678 63.200 -0.152 0.000 0.872 112 S HN 0.814 nan 8.310 nan 0.000 0.456 113 H N 2.112 121.285 119.070 0.172 0.000 2.460 113 H HA -0.022 4.531 4.556 -0.005 0.000 0.297 113 H C 1.895 177.220 175.328 -0.005 0.000 1.103 113 H CA 1.452 57.540 56.048 0.066 0.000 1.292 113 H CB -0.579 29.192 29.762 0.015 0.000 1.376 113 H HN 0.531 nan 8.280 nan 0.000 0.531 114 N N 0.329 119.032 118.700 0.005 0.000 2.331 114 N HA -0.058 4.675 4.740 -0.011 0.000 0.180 114 N C 0.031 175.240 175.510 -0.502 0.000 1.019 114 N CA 0.471 53.321 53.050 -0.333 0.000 0.881 114 N CB 0.143 38.218 38.487 -0.686 0.000 0.972 114 N HN 0.110 nan 8.380 nan 0.000 0.435 115 F N -0.141 119.781 119.950 -0.046 0.000 2.470 115 F HA 0.357 4.878 4.527 -0.011 0.000 0.329 115 F C 1.689 177.448 175.800 -0.069 0.000 1.072 115 F CA -0.988 56.908 58.000 -0.174 0.000 0.989 115 F CB 1.380 40.036 39.000 -0.572 0.000 1.193 115 F HN -0.178 nan 8.300 nan 0.000 0.481 116 R N -0.117 120.393 120.500 0.017 0.000 2.257 116 R HA 0.247 4.580 4.340 -0.011 0.000 0.195 116 R C -0.800 175.529 176.300 0.049 0.000 0.921 116 R CA 0.120 56.205 56.100 -0.025 0.000 1.069 116 R CB -0.158 29.980 30.300 -0.270 0.000 1.115 116 R HN 0.564 nan 8.270 nan 0.000 0.571 117 Y N 0.312 120.670 120.300 0.097 0.000 2.320 117 Y HA 0.366 4.910 4.550 -0.010 0.000 0.334 117 Y C -0.785 175.035 175.900 -0.133 0.000 1.055 117 Y CA -1.169 56.981 58.100 0.084 0.000 1.143 117 Y CB 0.929 39.440 38.460 0.086 0.000 1.193 117 Y HN -0.046 nan 8.280 nan 0.000 0.477 118 W N 0.740 122.116 121.300 0.127 0.000 2.950 118 W HA 0.630 5.281 4.660 -0.013 0.000 0.340 118 W C 0.157 176.696 176.519 0.033 0.000 1.139 118 W CA -1.078 56.270 57.345 0.005 0.000 1.188 118 W CB 1.384 30.802 29.460 -0.069 0.000 1.426 118 W HN 0.626 nan 8.180 nan 0.000 0.531 119 G N 0.558 109.516 108.800 0.264 0.000 2.588 119 G HA2 0.236 4.189 3.960 -0.011 0.000 0.281 119 G HA3 0.236 4.189 3.960 -0.011 0.000 0.281 119 G C 0.175 175.254 174.900 0.298 0.000 1.236 119 G CA -0.340 44.875 45.100 0.192 0.000 0.969 119 G HN 0.429 nan 8.290 nan 0.000 0.504 120 Q N -0.421 119.504 119.800 0.208 0.000 2.360 120 Q HA 0.232 4.566 4.340 -0.011 0.000 0.202 120 Q C 1.080 177.179 176.000 0.165 0.000 0.915 120 Q CA 0.701 56.630 55.803 0.209 0.000 0.943 120 Q CB 0.494 29.305 28.738 0.121 0.000 1.064 120 Q HN 1.130 nan 8.270 nan 0.000 0.511 121 G N 0.556 109.375 108.800 0.031 0.000 2.712 121 G HA2 -0.136 3.818 3.960 -0.011 0.000 0.686 121 G HA3 -0.136 3.818 3.960 -0.011 0.000 0.686 121 G C -0.742 174.070 174.900 -0.147 0.000 1.181 121 G CA -0.593 44.254 45.100 -0.422 0.000 0.762 121 G HN 0.026 nan 8.290 nan 0.000 0.641 122 T N 1.698 116.185 114.554 -0.111 0.000 2.937 122 T HA 0.491 4.835 4.350 -0.011 0.000 0.297 122 T C -0.013 174.699 174.700 0.021 0.000 0.991 122 T CA -0.445 61.656 62.100 0.002 0.000 0.990 122 T CB 1.704 70.615 68.868 0.071 0.000 0.991 122 T HN 0.885 nan 8.240 nan 0.000 0.440 123 Q N 2.667 122.472 119.800 0.009 0.000 2.289 123 Q HA 0.400 4.733 4.340 -0.011 0.000 0.273 123 Q C -1.113 174.893 176.000 0.009 0.000 1.029 123 Q CA 0.139 55.961 55.803 0.032 0.000 0.896 123 Q CB 0.377 29.127 28.738 0.019 0.000 1.182 123 Q HN 0.488 nan 8.270 nan 0.000 0.385 124 V N 4.589 124.528 119.914 0.041 0.000 2.482 124 V HA 0.463 4.576 4.120 -0.011 0.000 0.295 124 V C -0.731 175.381 176.094 0.030 0.000 1.026 124 V CA -0.677 61.597 62.300 -0.044 0.000 0.856 124 V CB 2.169 33.846 31.823 -0.243 0.000 1.001 124 V HN 0.866 nan 8.190 nan 0.000 0.424 125 T N 4.517 119.072 114.554 0.002 0.000 2.815 125 T HA 0.569 4.912 4.350 -0.011 0.000 0.289 125 T C -0.467 174.239 174.700 0.010 0.000 1.000 125 T CA -0.384 61.731 62.100 0.024 0.000 0.958 125 T CB 1.586 70.466 68.868 0.020 0.000 0.944 125 T HN 0.305 nan 8.240 nan 0.000 0.442 126 V N 3.985 123.916 119.914 0.028 0.000 2.417 126 V HA 0.753 4.866 4.120 -0.011 0.000 0.291 126 V C 0.078 176.187 176.094 0.024 0.000 1.024 126 V CA -0.685 61.627 62.300 0.021 0.000 0.861 126 V CB 1.581 33.425 31.823 0.036 0.000 0.985 126 V HN 1.053 nan 8.190 nan 0.000 0.436 127 S N 2.548 118.256 115.700 0.014 0.000 2.599 127 S HA 0.689 5.152 4.470 -0.011 0.000 0.287 127 S C -0.421 174.185 174.600 0.010 0.000 1.105 127 S CA -0.683 57.525 58.200 0.014 0.000 0.899 127 S CB 1.870 65.077 63.200 0.011 0.000 1.100 127 S HN 0.690 nan 8.310 nan 0.000 0.482 128 S N 0.414 116.120 115.700 0.011 0.000 2.601 128 S HA 0.853 5.316 4.470 -0.011 0.000 0.271 128 S C 0.231 174.834 174.600 0.005 0.000 1.305 128 S CA 0.426 58.631 58.200 0.008 0.000 1.022 128 S CB 0.337 63.542 63.200 0.009 0.000 0.940 128 S HN 1.598 nan 8.310 nan 0.000 0.525 129 R N 0.000 120.502 120.500 0.003 0.000 2.786 129 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 129 R CA 0.000 nan 56.100 nan 0.000 0.921 129 R CB 0.000 nan 30.300 nan 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535