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 3ohz_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV 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 0.000 176.285 176.300 -0.026 0.000 0.893 6 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 6 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 7 M N -1.071 118.515 119.600 -0.023 0.000 1.867 7 M HA 0.340 4.820 4.480 -0.000 0.000 0.510 7 M C -0.195 176.110 176.300 0.009 0.000 2.192 7 M CA -0.626 54.669 55.300 -0.008 0.000 0.956 7 M CB -0.277 32.309 32.600 -0.022 0.000 3.846 7 M HN -0.080 nan 8.290 nan 0.000 0.864 8 K N 1.565 121.955 120.400 -0.016 0.000 2.517 8 K HA -0.219 4.101 4.320 -0.000 0.000 0.278 8 K C -0.808 175.825 176.600 0.055 0.000 1.467 8 K CA 1.381 57.647 56.287 -0.036 0.000 0.900 8 K CB -1.215 31.242 32.500 -0.072 0.000 0.907 8 K HN 0.585 nan 8.250 nan 0.000 0.949 9 Y N 0.059 120.368 120.300 0.014 0.000 2.341 9 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 9 Y C 0.401 176.316 175.900 0.024 0.000 0.997 9 Y CA -1.122 56.988 58.100 0.018 0.000 1.149 9 Y CB 1.039 39.506 38.460 0.011 0.000 1.171 9 Y HN 0.377 nan 8.280 nan 0.000 0.494 10 R N 3.034 123.690 120.500 0.260 0.000 2.764 10 R HA 0.507 4.847 4.340 -0.000 0.000 0.270 10 R C -1.786 174.568 176.300 0.091 0.000 1.014 10 R CA -1.501 54.709 56.100 0.183 0.000 0.904 10 R CB 2.103 32.518 30.300 0.191 0.000 1.236 10 R HN 0.828 nan 8.270 nan 0.000 0.466 11 K N 1.803 122.241 120.400 0.064 0.000 2.763 11 K HA -0.124 4.196 4.320 -0.000 0.000 1.016 11 K C -1.977 174.626 176.600 0.004 0.000 1.211 11 K CA 0.039 56.325 56.287 -0.001 0.000 1.047 11 K CB -0.112 32.374 32.500 -0.023 0.000 3.363 11 K HN 0.771 nan 8.250 nan 0.000 0.119 12 Q N 2.818 122.611 119.800 -0.011 0.000 2.462 12 Q HA 0.417 4.757 4.340 -0.000 0.000 0.285 12 Q C -0.590 175.400 176.000 -0.016 0.000 1.035 12 Q CA -1.198 54.608 55.803 0.006 0.000 0.799 12 Q CB 1.433 30.196 28.738 0.042 0.000 1.452 12 Q HN 0.487 nan 8.270 nan 0.000 0.404 13 Q N 0.259 120.062 119.800 0.005 0.000 3.067 13 Q HA -0.010 4.330 4.340 -0.000 0.000 0.206 13 Q C 0.628 176.643 176.000 0.026 0.000 1.160 13 Q CA 0.965 56.778 55.803 0.016 0.000 1.181 13 Q CB 0.540 29.295 28.738 0.029 0.000 1.354 13 Q HN 0.657 nan 8.270 nan 0.000 0.675 14 R N -0.989 119.557 120.500 0.076 0.000 2.098 14 R HA 0.223 4.563 4.340 -0.000 0.000 0.203 14 R C -0.191 176.243 176.300 0.224 0.000 1.166 14 R CA 0.609 56.812 56.100 0.172 0.000 1.090 14 R CB 0.241 30.691 30.300 0.250 0.000 0.992 14 R HN 0.869 nan 8.270 nan 0.000 0.477 15 G N 2.085 110.985 108.800 0.168 0.000 2.892 15 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.686 15 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.686 15 G C -0.756 174.257 174.900 0.188 0.000 1.244 15 G CA -0.018 45.170 45.100 0.146 0.000 0.947 15 G HN 0.370 nan 8.290 nan 0.000 0.584 16 R N 1.235 121.808 120.500 0.123 0.000 2.615 16 R HA 0.445 4.785 4.340 -0.000 0.000 0.270 16 R C 1.083 177.453 176.300 0.116 0.000 1.081 16 R CA -0.729 55.434 56.100 0.105 0.000 1.154 16 R CB 0.166 30.499 30.300 0.055 0.000 1.063 16 R HN 0.500 nan 8.270 nan 0.000 0.519 17 L N 4.973 126.254 121.223 0.097 0.000 2.423 17 L HA 0.212 4.552 4.340 -0.000 0.000 0.249 17 L C 0.337 177.235 176.870 0.047 0.000 1.276 17 L CA -0.166 54.726 54.840 0.086 0.000 1.199 17 L CB -0.334 41.769 42.059 0.072 0.000 1.407 17 L HN 0.565 nan 8.230 nan 0.000 0.410 18 K N 0.873 121.300 120.400 0.044 0.000 2.332 18 K HA 0.272 4.592 4.320 -0.000 0.000 0.246 18 K C 0.977 177.591 176.600 0.024 0.000 1.066 18 K CA -0.261 56.044 56.287 0.029 0.000 0.898 18 K CB 0.229 32.746 32.500 0.028 0.000 1.192 18 K HN 0.457 nan 8.250 nan 0.000 0.509 19 G N -0.276 108.535 108.800 0.018 0.000 2.472 19 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.232 19 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.232 19 G C 0.243 175.152 174.900 0.015 0.000 1.029 19 G CA 0.423 45.532 45.100 0.014 0.000 0.882 19 G HN 0.601 nan 8.290 nan 0.000 0.455 20 A N 2.097 124.924 122.820 0.011 0.000 2.640 20 A HA 0.402 4.722 4.320 -0.000 0.000 0.282 20 A C 1.876 179.462 177.584 0.003 0.000 1.357 20 A CA 0.667 52.709 52.037 0.009 0.000 0.946 20 A CB -0.244 18.760 19.000 0.007 0.000 1.065 20 A HN 0.718 nan 8.150 nan 0.000 0.541 21 T N 0.319 114.876 114.554 0.005 0.000 3.070 21 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 21 T C 1.169 175.863 174.700 -0.009 0.000 1.175 21 T CA 1.406 63.506 62.100 0.000 0.000 1.073 21 T CB -0.123 68.748 68.868 0.005 0.000 0.840 21 T HN 0.404 nan 8.240 nan 0.000 0.576 22 K N 0.019 120.411 120.400 -0.013 0.000 2.609 22 K HA 0.204 4.524 4.320 -0.000 0.000 0.195 22 K C 0.755 177.334 176.600 -0.035 0.000 1.144 22 K CA -0.093 56.177 56.287 -0.029 0.000 1.084 22 K CB 1.270 33.756 32.500 -0.023 0.000 0.877 22 K HN 0.210 nan 8.250 nan 0.000 0.540 23 G N 0.466 109.252 108.800 -0.024 0.000 3.714 23 G HA2 0.417 4.377 3.960 -0.000 0.000 0.276 23 G HA3 0.417 4.377 3.960 -0.000 0.000 0.276 23 G C 0.470 175.350 174.900 -0.033 0.000 1.058 23 G CA -0.098 44.986 45.100 -0.027 0.000 1.700 23 G HN 0.176 nan 8.290 nan 0.000 0.605 24 G N 1.029 109.795 108.800 -0.057 0.000 5.310 24 G HA2 0.220 4.180 3.960 -0.000 0.000 0.203 24 G HA3 0.220 4.180 3.960 -0.000 0.000 0.203 24 G C -0.166 174.672 174.900 -0.103 0.000 0.800 24 G CA -0.317 44.749 45.100 -0.057 0.000 0.754 24 G HN 0.539 nan 8.290 nan 0.000 0.308 25 D N 0.135 120.423 120.400 -0.188 0.000 2.403 25 D HA 0.620 5.260 4.640 -0.000 0.000 0.278 25 D C 0.117 176.254 176.300 -0.272 0.000 1.230 25 D CA -0.437 53.326 54.000 -0.395 0.000 1.062 25 D CB 0.332 40.740 40.800 -0.655 0.000 1.119 25 D HN 0.378 nan 8.370 nan 0.000 0.557 26 Y N -3.639 116.599 120.300 -0.105 0.000 2.588 26 Y HA 0.509 5.059 4.550 -0.000 0.000 0.343 26 Y C -0.879 175.018 175.900 -0.006 0.000 1.065 26 Y CA -1.960 56.103 58.100 -0.061 0.000 1.038 26 Y CB 0.284 38.676 38.460 -0.113 0.000 1.297 26 Y HN 0.114 nan 8.280 nan 0.000 0.467 27 V N 1.745 121.806 119.914 0.244 0.000 2.644 27 V HA 0.302 4.421 4.120 -0.000 0.000 0.305 27 V C 0.689 176.958 176.094 0.292 0.000 1.053 27 V CA 1.385 63.796 62.300 0.184 0.000 1.186 27 V CB 0.220 32.109 31.823 0.111 0.000 0.895 27 V HN 1.105 nan 8.190 nan 0.000 0.490 28 A N 3.409 126.356 122.820 0.212 0.000 2.606 28 A HA 0.545 4.865 4.320 -0.000 0.000 0.230 28 A C 0.373 177.793 177.584 -0.275 0.000 1.279 28 A CA -0.030 52.082 52.037 0.124 0.000 1.010 28 A CB 0.269 19.424 19.000 0.258 0.000 1.271 28 A HN 0.591 nan 8.150 nan 0.000 0.584 29 F N -0.591 119.175 119.950 -0.307 0.000 3.188 29 F HA 0.621 5.148 4.527 -0.000 0.000 0.198 29 F C 1.761 177.240 175.800 -0.536 0.000 1.589 29 F CA -0.382 57.213 58.000 -0.676 0.000 0.914 29 F CB -0.765 37.295 39.000 -1.566 0.000 1.928 29 F HN 0.136 nan 8.300 nan 0.000 0.334 30 G N 0.508 109.011 108.800 -0.496 0.000 2.895 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.969 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.969 30 G C 0.276 175.176 174.900 0.000 0.000 1.199 30 G CA 0.698 45.825 45.100 0.044 0.000 1.511 30 G HN 0.581 nan 8.290 nan 0.000 0.870 31 D N -1.738 118.665 120.400 0.006 0.000 2.323 31 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 31 D C 0.138 176.172 176.300 -0.443 0.000 0.973 31 D CA 0.988 54.840 54.000 -0.245 0.000 0.890 31 D CB 0.417 41.016 40.800 -0.335 0.000 1.011 31 D HN 0.359 nan 8.370 nan 0.000 0.499 32 Y N -0.000 120.364 120.300 0.107 0.000 2.562 32 Y HA 0.574 5.124 4.550 -0.000 0.000 0.343 32 Y C 0.760 176.732 175.900 0.120 0.000 1.025 32 Y CA -0.959 57.202 58.100 0.101 0.000 1.082 32 Y CB 2.412 40.929 38.460 0.095 0.000 1.264 32 Y HN -0.245 nan 8.280 nan 0.000 0.478 33 G N 0.947 109.907 108.800 0.267 0.000 2.619 33 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 33 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 33 G C -2.479 172.525 174.900 0.174 0.000 1.334 33 G CA -0.763 44.456 45.100 0.198 0.000 0.934 33 G HN 0.429 nan 8.290 nan 0.000 0.476 34 L N 2.057 123.388 121.223 0.179 0.000 2.294 34 L HA 0.684 5.024 4.340 -0.000 0.000 0.283 34 L C -0.149 176.791 176.870 0.116 0.000 1.015 34 L CA -1.045 53.892 54.840 0.162 0.000 0.831 34 L CB 1.304 43.515 42.059 0.253 0.000 1.217 34 L HN 0.435 nan 8.230 nan 0.000 0.420 35 V N 5.691 125.650 119.914 0.075 0.000 2.532 35 V HA 0.851 4.971 4.120 -0.000 0.000 0.295 35 V C 0.463 176.578 176.094 0.033 0.000 1.041 35 V CA -0.235 62.089 62.300 0.041 0.000 0.926 35 V CB 1.530 33.372 31.823 0.032 0.000 0.992 35 V HN 1.047 nan 8.190 nan 0.000 0.457 36 A N 5.580 128.410 122.820 0.017 0.000 2.462 36 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 36 A C 0.569 178.160 177.584 0.012 0.000 1.076 36 A CA 0.029 52.075 52.037 0.016 0.000 0.773 36 A CB 0.282 19.285 19.000 0.006 0.000 1.010 36 A HN 1.073 nan 8.150 nan 0.000 0.493 37 L N 0.248 121.477 121.223 0.011 0.000 2.749 37 L HA 0.233 4.573 4.340 -0.000 0.000 0.242 37 L C 0.254 177.127 176.870 0.004 0.000 1.103 37 L CA 0.468 55.312 54.840 0.007 0.000 0.906 37 L CB 0.257 42.319 42.059 0.004 0.000 1.228 37 L HN 0.828 nan 8.230 nan 0.000 0.517 38 E N 0.091 120.294 120.200 0.004 0.000 2.367 38 E HA 0.338 4.688 4.350 -0.000 0.000 0.273 38 E C -2.583 174.020 176.600 0.005 0.000 0.903 38 E CA -2.035 54.366 56.400 0.001 0.000 0.764 38 E CB 1.863 31.559 29.700 -0.006 0.000 1.252 38 E HN -0.192 nan 8.360 nan 0.000 0.446 39 P HA 0.328 nan 4.420 nan 0.000 0.275 39 P C -1.271 176.031 177.300 0.004 0.000 1.227 39 P CA -0.156 62.953 63.100 0.014 0.000 0.781 39 P CB 1.029 32.734 31.700 0.008 0.000 0.906 40 A N 2.387 125.232 122.820 0.043 0.000 2.590 40 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 40 A C -1.784 175.921 177.584 0.202 0.000 1.050 40 A CA -0.750 51.309 52.037 0.037 0.000 0.697 40 A CB 0.527 19.544 19.000 0.028 0.000 1.277 40 A HN 0.296 nan 8.150 nan 0.000 0.411 41 W N 1.379 122.673 121.300 -0.011 0.000 2.311 41 W HA 0.564 5.224 4.660 -0.000 0.000 0.310 41 W C -0.443 176.052 176.519 -0.041 0.000 1.274 41 W CA -0.780 56.554 57.345 -0.019 0.000 1.215 41 W CB 0.596 30.045 29.460 -0.018 0.000 1.227 41 W HN 0.389 nan 8.180 nan 0.000 0.523 42 I N 3.385 124.057 120.570 0.169 0.000 2.321 42 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 42 I C 0.919 177.061 176.117 0.041 0.000 0.998 42 I CA -0.337 61.013 61.300 0.084 0.000 1.227 42 I CB 1.079 39.116 38.000 0.062 0.000 1.368 42 I HN 0.290 nan 8.210 nan 0.000 0.466 43 T N 3.023 117.587 114.554 0.016 0.000 2.918 43 T HA 0.370 4.720 4.350 -0.000 0.000 0.302 43 T C 1.421 176.110 174.700 -0.018 0.000 1.045 43 T CA -0.192 61.895 62.100 -0.021 0.000 1.114 43 T CB 1.330 70.167 68.868 -0.051 0.000 0.965 43 T HN 0.649 nan 8.240 nan 0.000 0.540 44 A N 2.518 125.318 122.820 -0.033 0.000 1.927 44 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 44 A C 2.484 180.056 177.584 -0.019 0.000 1.185 44 A CA 1.877 53.884 52.037 -0.051 0.000 0.639 44 A CB -0.856 18.117 19.000 -0.045 0.000 0.820 44 A HN 0.933 nan 8.150 nan 0.000 0.451 45 Q N -0.252 119.542 119.800 -0.010 0.000 2.135 45 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 45 Q C 1.976 177.976 176.000 0.001 0.000 0.981 45 Q CA 1.946 57.746 55.803 -0.006 0.000 0.856 45 Q CB -0.597 28.135 28.738 -0.010 0.000 0.902 45 Q HN 0.891 nan 8.270 nan 0.000 0.425 46 Q N 0.387 120.192 119.800 0.009 0.000 2.062 46 Q HA 0.031 4.371 4.340 -0.000 0.000 0.196 46 Q C 2.376 178.408 176.000 0.053 0.000 0.967 46 Q CA 0.620 56.437 55.803 0.023 0.000 0.832 46 Q CB -0.117 28.641 28.738 0.034 0.000 0.899 46 Q HN 0.255 nan 8.270 nan 0.000 0.442 47 I N 1.222 121.845 120.570 0.088 0.000 2.113 47 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 47 I C 2.498 178.679 176.117 0.106 0.000 1.057 47 I CA 1.646 63.052 61.300 0.177 0.000 1.314 47 I CB -0.220 37.848 38.000 0.113 0.000 1.022 47 I HN 0.248 nan 8.210 nan 0.000 0.408 48 E N 1.124 121.348 120.200 0.041 0.000 2.023 48 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 48 E C 2.129 178.719 176.600 -0.018 0.000 1.003 48 E CA 1.943 58.351 56.400 0.012 0.000 0.809 48 E CB -0.444 29.256 29.700 0.000 0.000 0.755 48 E HN 0.410 nan 8.360 nan 0.000 0.449 49 A N 0.997 123.805 122.820 -0.020 0.000 1.915 49 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 49 A C 2.500 180.035 177.584 -0.081 0.000 1.198 49 A CA 3.211 55.224 52.037 -0.039 0.000 0.647 49 A CB -1.452 17.532 19.000 -0.026 0.000 0.825 49 A HN 0.477 nan 8.150 nan 0.000 0.456 50 A N -0.884 121.867 122.820 -0.115 0.000 1.845 50 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 50 A C 2.209 179.609 177.584 -0.308 0.000 1.195 50 A CA 1.838 53.716 52.037 -0.265 0.000 0.616 50 A CB -0.659 18.070 19.000 -0.451 0.000 0.832 50 A HN 0.584 nan 8.150 nan 0.000 0.443 51 R N -0.394 119.962 120.500 -0.239 0.000 2.196 51 R HA -0.213 4.127 4.340 -0.000 0.000 0.227 51 R C 2.181 178.409 176.300 -0.118 0.000 1.108 51 R CA 2.866 58.886 56.100 -0.133 0.000 0.884 51 R CB -1.002 29.298 30.300 0.001 0.000 0.839 51 R HN 0.510 nan 8.270 nan 0.000 0.431 52 V N 0.718 120.585 119.914 -0.078 0.000 2.317 52 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 52 V C 2.271 178.300 176.094 -0.108 0.000 1.065 52 V CA 2.491 64.748 62.300 -0.072 0.000 1.049 52 V CB -0.934 30.861 31.823 -0.047 0.000 0.651 52 V HN 0.601 nan 8.190 nan 0.000 0.450 53 A N -0.492 122.253 122.820 -0.124 0.000 1.917 53 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 53 A C 2.272 179.740 177.584 -0.193 0.000 1.182 53 A CA 2.837 54.794 52.037 -0.133 0.000 0.633 53 A CB -0.674 18.248 19.000 -0.131 0.000 0.819 53 A HN 0.674 nan 8.150 nan 0.000 0.448 54 M N -0.693 118.752 119.600 -0.259 0.000 2.066 54 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 54 M C 2.247 178.176 176.300 -0.618 0.000 1.074 54 M CA 2.153 57.206 55.300 -0.413 0.000 1.114 54 M CB -0.354 32.064 32.600 -0.303 0.000 1.306 54 M HN 0.443 nan 8.290 nan 0.000 0.411 55 V N -0.593 119.125 119.914 -0.327 0.000 2.332 55 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 55 V C 2.170 178.154 176.094 -0.183 0.000 1.055 55 V CA 2.374 64.563 62.300 -0.185 0.000 1.038 55 V CB -0.694 31.129 31.823 0.001 0.000 0.651 55 V HN 0.539 nan 8.190 nan 0.000 0.450 56 R N -0.603 119.803 120.500 -0.156 0.000 2.091 56 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 56 R C 2.565 178.789 176.300 -0.127 0.000 1.136 56 R CA 2.132 58.170 56.100 -0.103 0.000 0.959 56 R CB -0.869 29.382 30.300 -0.081 0.000 0.856 56 R HN 0.859 nan 8.270 nan 0.000 0.437 57 H N -0.144 118.746 119.070 -0.300 0.000 2.290 57 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 57 H C -0.026 175.222 175.328 -0.133 0.000 1.087 57 H CA 1.706 57.605 56.048 -0.249 0.000 1.291 57 H CB -0.064 29.499 29.762 -0.332 0.000 1.369 57 H HN 0.206 nan 8.280 nan 0.000 0.492 58 F N 2.123 122.131 119.950 0.097 0.000 2.508 58 F HA 0.348 4.875 4.527 -0.000 0.000 0.329 58 F C 0.167 175.968 175.800 0.002 0.000 1.198 58 F CA -1.435 56.584 58.000 0.032 0.000 1.268 58 F CB -0.843 38.230 39.000 0.123 0.000 1.584 58 F HN -0.085 nan 8.300 nan 0.000 0.570 59 R N 1.093 121.673 120.500 0.132 0.000 2.523 59 R HA 0.013 4.353 4.340 -0.000 0.000 0.281 59 R C 0.494 176.864 176.300 0.116 0.000 0.969 59 R CA -0.199 55.957 56.100 0.092 0.000 1.093 59 R CB 0.171 30.484 30.300 0.022 0.000 0.917 59 R HN 0.771 nan 8.270 nan 0.000 0.408 60 R N 1.567 122.130 120.500 0.105 0.000 2.730 60 R HA -0.204 4.136 4.340 -0.000 0.000 0.290 60 R C -0.976 175.364 176.300 0.067 0.000 0.964 60 R CA 0.902 57.045 56.100 0.071 0.000 0.782 60 R CB -1.348 28.976 30.300 0.040 0.000 2.060 60 R HN 1.075 nan 8.270 nan 0.000 0.503 61 G N 1.234 110.068 108.800 0.056 0.000 2.793 61 G HA2 0.579 4.539 3.960 -0.000 0.000 0.248 61 G HA3 0.579 4.539 3.960 -0.000 0.000 0.248 61 G C 0.358 175.137 174.900 -0.202 0.000 1.198 61 G CA -0.196 44.856 45.100 -0.079 0.000 0.865 61 G HN 0.605 nan 8.290 nan 0.000 0.534 62 G N -0.563 107.936 108.800 -0.502 0.000 2.313 62 G HA2 0.402 4.362 3.960 -0.000 0.000 0.283 62 G HA3 0.402 4.362 3.960 -0.000 0.000 0.283 62 G C 0.124 174.917 174.900 -0.178 0.000 1.476 62 G CA 0.809 45.700 45.100 -0.349 0.000 1.054 62 G HN 0.776 nan 8.290 nan 0.000 0.550 63 K N -1.321 119.012 120.400 -0.111 0.000 2.316 63 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 63 K C -1.142 175.426 176.600 -0.054 0.000 0.934 63 K CA -0.683 55.541 56.287 -0.106 0.000 0.802 63 K CB 1.601 33.986 32.500 -0.190 0.000 1.171 63 K HN 0.274 nan 8.250 nan 0.000 0.426 64 I N 4.704 125.215 120.570 -0.097 0.000 2.382 64 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 64 I C -1.028 174.991 176.117 -0.164 0.000 1.002 64 I CA -0.842 60.463 61.300 0.008 0.000 1.135 64 I CB 0.991 39.068 38.000 0.128 0.000 1.288 64 I HN 0.528 nan 8.210 nan 0.000 0.448 65 F N 7.028 127.029 119.950 0.086 0.000 2.411 65 F HA 0.452 4.979 4.527 -0.000 0.000 0.350 65 F C 0.565 176.375 175.800 0.017 0.000 1.114 65 F CA -0.837 57.144 58.000 -0.032 0.000 1.135 65 F CB 0.915 39.821 39.000 -0.158 0.000 1.120 65 F HN 0.288 nan 8.300 nan 0.000 0.495 66 I N 1.178 121.824 120.570 0.126 0.000 2.339 66 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 66 I C 0.202 176.265 176.117 -0.090 0.000 0.994 66 I CA -0.646 60.685 61.300 0.052 0.000 1.191 66 I CB 1.828 39.907 38.000 0.131 0.000 1.343 66 I HN 0.689 nan 8.210 nan 0.000 0.458 67 R N 4.291 124.667 120.500 -0.206 0.000 2.362 67 R HA 0.296 4.636 4.340 -0.000 0.000 0.227 67 R C -0.234 175.972 176.300 -0.156 0.000 0.905 67 R CA -0.145 55.842 56.100 -0.189 0.000 1.067 67 R CB 0.189 30.371 30.300 -0.197 0.000 1.078 67 R HN 0.699 nan 8.270 nan 0.000 0.516 68 I N -2.473 117.976 120.570 -0.202 0.000 2.577 68 I HA 0.462 4.632 4.170 -0.000 0.000 0.305 68 I C -0.597 175.530 176.117 0.016 0.000 0.986 68 I CA -1.298 59.934 61.300 -0.113 0.000 1.189 68 I CB 0.708 38.600 38.000 -0.180 0.000 1.355 68 I HN -0.245 nan 8.210 nan 0.000 0.476 69 F N 4.908 124.802 119.950 -0.094 0.000 2.573 69 F HA 0.640 5.167 4.527 -0.000 0.000 0.316 69 F C -2.558 173.215 175.800 -0.046 0.000 1.148 69 F CA -2.022 55.939 58.000 -0.065 0.000 0.940 69 F CB 2.495 41.456 39.000 -0.066 0.000 1.214 69 F HN 0.407 nan 8.300 nan 0.000 0.448 70 P HA 0.168 nan 4.420 nan 0.000 0.268 70 P C -0.737 176.481 177.300 -0.137 0.000 1.541 70 P CA 0.075 63.006 63.100 -0.282 0.000 1.093 70 P CB 0.554 32.072 31.700 -0.302 0.000 1.551 71 D N 1.560 122.020 120.400 0.100 0.000 2.441 71 D HA 0.027 4.667 4.640 -0.000 0.000 0.210 71 D C 0.342 176.734 176.300 0.155 0.000 1.102 71 D CA 0.116 54.224 54.000 0.180 0.000 0.840 71 D CB 0.185 41.118 40.800 0.221 0.000 0.990 71 D HN 0.232 nan 8.370 nan 0.000 0.505 72 K N 1.592 122.034 120.400 0.070 0.000 2.248 72 K HA 0.328 4.648 4.320 -0.000 0.000 0.281 72 K C -2.698 173.901 176.600 -0.001 0.000 1.054 72 K CA -1.936 54.336 56.287 -0.025 0.000 0.903 72 K CB 1.190 33.548 32.500 -0.237 0.000 1.077 72 K HN -0.156 nan 8.250 nan 0.000 0.474 73 P HA -0.018 nan 4.420 nan 0.000 0.276 73 P C -1.560 175.604 177.300 -0.226 0.000 1.230 73 P CA -0.078 62.861 63.100 -0.269 0.000 0.776 73 P CB 0.272 31.886 31.700 -0.142 0.000 0.888 74 Y N 3.359 123.429 120.300 -0.384 0.000 2.491 74 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 74 Y C 0.276 176.087 175.900 -0.148 0.000 0.969 74 Y CA -0.293 57.683 58.100 -0.207 0.000 1.241 74 Y CB 0.183 38.571 38.460 -0.120 0.000 1.105 74 Y HN 0.317 nan 8.280 nan 0.000 0.503 75 T N 2.356 116.654 114.554 -0.426 0.000 2.899 75 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 75 T C -0.603 173.869 174.700 -0.380 0.000 1.033 75 T CA -0.811 61.100 62.100 -0.314 0.000 1.084 75 T CB 1.710 70.448 68.868 -0.217 0.000 0.979 75 T HN 0.687 nan 8.240 nan 0.000 0.532 76 K N 0.582 120.872 120.400 -0.184 0.000 2.561 76 K HA 0.280 4.600 4.320 -0.000 0.000 0.254 76 K C -0.987 175.577 176.600 -0.061 0.000 0.942 76 K CA -0.833 55.382 56.287 -0.120 0.000 0.818 76 K CB 1.401 33.877 32.500 -0.040 0.000 1.306 76 K HN 0.421 nan 8.250 nan 0.000 0.435 77 K N 3.734 124.105 120.400 -0.049 0.000 2.401 77 K HA 0.098 4.418 4.320 -0.000 0.000 0.278 77 K C -1.878 174.713 176.600 -0.015 0.000 1.018 77 K CA -1.412 54.857 56.287 -0.030 0.000 0.981 77 K CB 0.819 33.303 32.500 -0.026 0.000 0.933 77 K HN 0.456 nan 8.250 nan 0.000 0.477 78 P HA -0.093 nan 4.420 nan 0.000 0.220 78 P C -0.042 177.257 177.300 -0.001 0.000 1.144 78 P CA 1.057 64.154 63.100 -0.005 0.000 0.800 78 P CB 0.231 31.928 31.700 -0.006 0.000 0.772 79 L N -4.564 116.658 121.223 -0.002 0.000 2.109 79 L HA -0.065 4.275 4.340 -0.000 0.000 0.476 79 L C 0.289 177.158 176.870 -0.002 0.000 0.818 79 L CA -0.313 54.527 54.840 0.000 0.000 1.833 79 L CB -0.889 41.171 42.059 0.003 0.000 1.402 79 L HN -0.006 nan 8.230 nan 0.000 0.406 80 E N -0.385 119.812 120.200 -0.004 0.000 4.236 80 E HA 0.564 4.914 4.350 -0.000 0.000 0.249 80 E C 1.114 177.711 176.600 -0.006 0.000 0.928 80 E CA 0.475 56.872 56.400 -0.005 0.000 1.368 80 E CB 0.242 29.938 29.700 -0.006 0.000 1.964 80 E HN -0.063 nan 8.360 nan 0.000 0.435 81 V N -1.517 118.393 119.914 -0.007 0.000 3.058 81 V HA 0.446 4.566 4.120 -0.000 0.000 0.233 81 V C 0.830 176.918 176.094 -0.009 0.000 1.255 81 V CA 0.072 62.368 62.300 -0.007 0.000 1.267 81 V CB 0.414 32.233 31.823 -0.006 0.000 1.049 81 V HN 0.262 nan 8.190 nan 0.000 0.486 82 R N -1.286 119.208 120.500 -0.010 0.000 3.666 82 R HA 0.345 4.685 4.340 -0.000 0.000 0.262 82 R C -0.928 175.364 176.300 -0.013 0.000 0.919 82 R CA -0.135 55.957 56.100 -0.012 0.000 0.762 82 R CB 0.231 30.525 30.300 -0.011 0.000 1.754 82 R HN 0.203 nan 8.270 nan 0.000 0.423 83 M N 0.449 120.041 119.600 -0.014 0.000 3.277 83 M HA -0.127 4.353 4.480 -0.000 0.000 0.178 83 M C -0.649 175.641 176.300 -0.016 0.000 1.277 83 M CA 1.074 56.366 55.300 -0.014 0.000 0.842 83 M CB -1.326 31.267 32.600 -0.012 0.000 1.365 83 M HN 1.186 nan 8.290 nan 0.000 0.662 84 G N 2.053 110.841 108.800 -0.019 0.000 2.617 84 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 84 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 84 G C -0.992 173.892 174.900 -0.028 0.000 1.214 84 G CA -0.263 44.823 45.100 -0.023 0.000 0.796 84 G HN 0.815 nan 8.290 nan 0.000 0.654 85 K N 0.563 120.943 120.400 -0.033 0.000 2.295 85 K HA 0.540 4.860 4.320 -0.000 0.000 0.270 85 K C 1.321 177.893 176.600 -0.047 0.000 1.011 85 K CA 0.202 56.464 56.287 -0.041 0.000 0.953 85 K CB 0.335 32.808 32.500 -0.046 0.000 0.956 85 K HN 1.598 nan 8.250 nan 0.000 0.477 86 G N 3.117 111.882 108.800 -0.059 0.000 2.228 86 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 86 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 86 G C 0.637 175.502 174.900 -0.059 0.000 0.987 86 G CA 0.340 45.401 45.100 -0.066 0.000 0.893 86 G HN 0.910 nan 8.290 nan 0.000 0.418 87 K N 2.142 122.515 120.400 -0.044 0.000 2.107 87 K HA -0.032 4.288 4.320 -0.000 0.000 0.211 87 K C 1.496 178.070 176.600 -0.044 0.000 1.049 87 K CA 2.020 58.286 56.287 -0.034 0.000 0.927 87 K CB -0.636 31.850 32.500 -0.023 0.000 0.714 87 K HN 2.170 nan 8.250 nan 0.000 0.452 88 G N -1.310 107.453 108.800 -0.061 0.000 2.758 88 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.686 88 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.686 88 G C -0.056 174.791 174.900 -0.088 0.000 1.389 88 G CA 0.021 45.066 45.100 -0.093 0.000 0.845 88 G HN 0.590 nan 8.290 nan 0.000 0.572 89 N N -1.998 116.621 118.700 -0.135 0.000 3.371 89 N HA -0.370 4.370 4.740 -0.000 0.000 0.225 89 N C 1.762 177.235 175.510 -0.061 0.000 0.158 89 N CA 3.347 56.292 53.050 -0.175 0.000 3.732 89 N CB -1.350 37.042 38.487 -0.159 0.000 1.091 89 N HN 2.025 nan 8.380 nan 0.000 0.250 90 V N 0.162 120.063 119.914 -0.023 0.000 0.638 90 V HA -0.465 3.655 4.120 -0.000 0.000 0.092 90 V C 1.942 178.053 176.094 0.028 0.000 1.438 90 V CA 3.376 65.684 62.300 0.014 0.000 3.263 90 V CB -1.421 30.420 31.823 0.030 0.000 0.519 90 V HN 0.837 nan 8.190 nan 0.000 0.523 91 E N 1.176 121.404 120.200 0.047 0.000 2.447 91 E HA 0.441 4.791 4.350 -0.000 0.000 0.195 91 E C 1.187 177.799 176.600 0.019 0.000 1.028 91 E CA 1.280 57.703 56.400 0.039 0.000 0.876 91 E CB 0.865 30.587 29.700 0.036 0.000 0.885 91 E HN 1.501 nan 8.360 nan 0.000 0.500 92 G N 0.024 108.791 108.800 -0.055 0.000 2.952 92 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 92 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 92 G C -1.018 173.552 174.900 -0.552 0.000 1.462 92 G CA -0.304 44.640 45.100 -0.260 0.000 1.157 92 G HN 0.142 nan 8.290 nan 0.000 0.544 93 Y N 0.451 120.746 120.300 -0.010 0.000 2.485 93 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 93 Y C 0.695 176.537 175.900 -0.096 0.000 0.998 93 Y CA -0.359 57.710 58.100 -0.051 0.000 1.059 93 Y CB 2.212 40.624 38.460 -0.080 0.000 1.234 93 Y HN 0.976 nan 8.280 nan 0.000 0.461 94 V N -0.888 119.024 119.914 -0.002 0.000 3.126 94 V HA 1.043 5.163 4.120 -0.000 0.000 0.314 94 V C -0.937 175.105 176.094 -0.087 0.000 1.138 94 V CA -1.341 60.921 62.300 -0.063 0.000 1.034 94 V CB 1.727 33.482 31.823 -0.113 0.000 1.075 94 V HN 0.978 nan 8.190 nan 0.000 0.442 95 A N 1.675 124.461 122.820 -0.056 0.000 2.332 95 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 95 A C -0.547 177.038 177.584 0.002 0.000 1.153 95 A CA -0.618 51.393 52.037 -0.044 0.000 0.764 95 A CB 1.218 20.190 19.000 -0.047 0.000 1.174 95 A HN 1.329 nan 8.150 nan 0.000 0.467 96 V N 2.916 122.821 119.914 -0.013 0.000 2.493 96 V HA 0.143 4.263 4.120 -0.000 0.000 0.292 96 V C 0.042 176.187 176.094 0.085 0.000 1.016 96 V CA 0.433 62.786 62.300 0.090 0.000 1.097 96 V CB 0.746 32.608 31.823 0.064 0.000 0.947 96 V HN 0.561 nan 8.190 nan 0.000 0.479 97 V N 6.705 126.690 119.914 0.119 0.000 2.409 97 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 97 V C 0.145 176.274 176.094 0.059 0.000 1.017 97 V CA -0.981 61.354 62.300 0.058 0.000 0.841 97 V CB 1.407 33.253 31.823 0.038 0.000 1.003 97 V HN 0.831 nan 8.190 nan 0.000 0.426 98 K N 5.460 125.883 120.400 0.038 0.000 2.090 98 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 98 K C -2.610 173.996 176.600 0.011 0.000 0.995 98 K CA -1.867 54.438 56.287 0.029 0.000 0.914 98 K CB 1.264 33.780 32.500 0.027 0.000 1.057 98 K HN 0.334 nan 8.250 nan 0.000 0.462 99 P HA 0.028 nan 4.420 nan 0.000 0.276 99 P C 0.328 177.627 177.300 -0.002 0.000 1.243 99 P CA 0.412 63.514 63.100 0.004 0.000 0.768 99 P CB 0.819 32.522 31.700 0.005 0.000 0.856 100 G N 2.675 111.471 108.800 -0.006 0.000 2.284 100 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 100 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 100 G C 0.376 175.258 174.900 -0.030 0.000 0.998 100 G CA -0.317 44.777 45.100 -0.011 0.000 0.651 100 G HN 0.713 nan 8.290 nan 0.000 0.489 101 R N 0.775 121.251 120.500 -0.041 0.000 2.756 101 R HA 0.415 4.755 4.340 -0.000 0.000 0.264 101 R C 0.269 176.528 176.300 -0.069 0.000 1.026 101 R CA 0.397 56.455 56.100 -0.070 0.000 1.121 101 R CB 0.509 30.767 30.300 -0.069 0.000 0.999 101 R HN 0.235 nan 8.270 nan 0.000 0.449 102 V N 7.165 127.020 119.914 -0.097 0.000 2.320 102 V HA 0.094 4.214 4.120 -0.000 0.000 0.265 102 V C 1.133 177.144 176.094 -0.139 0.000 1.048 102 V CA -0.301 61.954 62.300 -0.074 0.000 0.865 102 V CB 0.705 32.492 31.823 -0.060 0.000 1.043 102 V HN 0.902 nan 8.190 nan 0.000 0.474 103 M N 2.991 122.486 119.600 -0.175 0.000 2.236 103 M HA 0.257 4.737 4.480 -0.000 0.000 0.266 103 M C -0.176 175.632 176.300 -0.819 0.000 1.070 103 M CA 1.827 56.822 55.300 -0.507 0.000 1.137 103 M CB 0.043 32.334 32.600 -0.514 0.000 1.378 103 M HN 0.451 nan 8.290 nan 0.000 0.426 104 F N 0.627 120.599 119.950 0.036 0.000 2.588 104 F HA 0.412 4.939 4.527 -0.000 0.000 0.310 104 F C -0.463 175.400 175.800 0.104 0.000 1.082 104 F CA -1.257 56.784 58.000 0.068 0.000 0.929 104 F CB 1.679 40.717 39.000 0.063 0.000 1.254 104 F HN -0.004 nan 8.300 nan 0.000 0.455 105 E N 0.658 121.065 120.200 0.345 0.000 2.314 105 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 105 E C -1.702 175.163 176.600 0.442 0.000 0.884 105 E CA -1.274 55.324 56.400 0.330 0.000 0.753 105 E CB 2.665 32.489 29.700 0.208 0.000 1.213 105 E HN 0.423 nan 8.360 nan 0.000 0.432 106 V N -0.726 119.424 119.914 0.394 0.000 2.435 106 V HA 0.910 5.030 4.120 -0.000 0.000 0.290 106 V C -0.162 176.144 176.094 0.354 0.000 1.030 106 V CA -0.511 62.023 62.300 0.391 0.000 0.881 106 V CB 0.849 32.896 31.823 0.372 0.000 0.983 106 V HN 0.889 nan 8.190 nan 0.000 0.445 107 A N 3.112 126.139 122.820 0.346 0.000 2.356 107 A HA 0.926 5.246 4.320 -0.000 0.000 0.323 107 A C 0.829 178.476 177.584 0.104 0.000 1.119 107 A CA -0.327 51.861 52.037 0.253 0.000 0.790 107 A CB 1.321 20.559 19.000 0.398 0.000 1.273 107 A HN 2.698 nan 8.150 nan 0.000 0.452 108 G N -0.581 108.256 108.800 0.063 0.000 2.207 108 G HA2 0.226 4.186 3.960 -0.000 0.000 0.216 108 G HA3 0.226 4.186 3.960 -0.000 0.000 0.216 108 G C -0.117 174.742 174.900 -0.067 0.000 1.053 108 G CA 0.393 45.488 45.100 -0.008 0.000 0.764 108 G HN 2.165 nan 8.290 nan 0.000 0.495 109 V N -3.896 116.017 119.914 -0.002 0.000 3.282 109 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 109 V C 0.715 176.865 176.094 0.093 0.000 1.451 109 V CA -0.600 61.695 62.300 -0.009 0.000 1.062 109 V CB 0.778 32.521 31.823 -0.133 0.000 1.128 109 V HN 0.943 nan 8.190 nan 0.000 0.456 110 T N -0.540 114.054 114.554 0.068 0.000 2.906 110 T HA 0.022 4.372 4.350 -0.000 0.000 0.329 110 T C 1.072 175.824 174.700 0.086 0.000 1.091 110 T CA 0.959 63.107 62.100 0.081 0.000 1.127 110 T CB 0.582 69.487 68.868 0.062 0.000 1.035 110 T HN 1.136 nan 8.240 nan 0.000 0.547 111 E N 1.211 121.458 120.200 0.079 0.000 2.110 111 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 111 E C 2.121 178.635 176.600 -0.144 0.000 0.988 111 E CA 1.577 57.948 56.400 -0.048 0.000 0.804 111 E CB -0.070 29.658 29.700 0.047 0.000 0.745 111 E HN 0.908 nan 8.360 nan 0.000 0.458 112 E N 0.110 120.288 120.200 -0.037 0.000 2.152 112 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 112 E C 2.106 178.705 176.600 -0.001 0.000 0.983 112 E CA 0.880 57.265 56.400 -0.025 0.000 0.818 112 E CB -0.186 29.524 29.700 0.017 0.000 0.758 112 E HN 0.375 nan 8.360 nan 0.000 0.467 113 Q N 0.463 120.296 119.800 0.056 0.000 2.123 113 Q HA -0.056 4.284 4.340 -0.000 0.000 0.199 113 Q C 2.304 178.360 176.000 0.093 0.000 0.966 113 Q CA 1.269 57.172 55.803 0.167 0.000 0.845 113 Q CB -0.075 28.819 28.738 0.261 0.000 0.907 113 Q HN 0.449 nan 8.270 nan 0.000 0.439 114 A N 0.861 123.683 122.820 0.003 0.000 1.855 114 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 114 A C 1.991 179.485 177.584 -0.149 0.000 1.191 114 A CA 1.340 53.356 52.037 -0.036 0.000 0.613 114 A CB -0.486 18.399 19.000 -0.192 0.000 0.829 114 A HN 0.212 nan 8.150 nan 0.000 0.442 115 M N -0.482 118.972 119.600 -0.244 0.000 2.270 115 M HA -0.264 4.216 4.480 -0.000 0.000 0.254 115 M C 1.881 178.087 176.300 -0.157 0.000 1.072 115 M CA 2.432 57.622 55.300 -0.182 0.000 1.077 115 M CB -1.129 31.381 32.600 -0.149 0.000 1.288 115 M HN 0.554 nan 8.290 nan 0.000 0.424 116 E N -0.812 119.272 120.200 -0.194 0.000 2.006 116 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 116 E C 1.946 178.282 176.600 -0.440 0.000 0.993 116 E CA 1.764 57.980 56.400 -0.307 0.000 0.808 116 E CB -0.623 28.840 29.700 -0.395 0.000 0.764 116 E HN 0.433 nan 8.360 nan 0.000 0.449 117 A N 0.892 123.346 122.820 -0.610 0.000 1.881 117 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 117 A C 2.406 179.837 177.584 -0.256 0.000 1.215 117 A CA 2.148 53.901 52.037 -0.475 0.000 0.648 117 A CB -1.235 17.605 19.000 -0.266 0.000 0.832 117 A HN 0.363 nan 8.150 nan 0.000 0.455 118 L N -1.418 119.717 121.223 -0.147 0.000 2.079 118 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 118 L C 2.874 179.673 176.870 -0.118 0.000 1.081 118 L CA 1.873 56.655 54.840 -0.096 0.000 0.752 118 L CB -0.500 41.548 42.059 -0.017 0.000 0.896 118 L HN 0.543 nan 8.230 nan 0.000 0.433 119 R N 0.500 120.925 120.500 -0.124 0.000 2.061 119 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 119 R C 2.329 178.581 176.300 -0.080 0.000 1.140 119 R CA 1.409 57.444 56.100 -0.110 0.000 0.940 119 R CB -0.092 30.166 30.300 -0.070 0.000 0.839 119 R HN 0.135 nan 8.270 nan 0.000 0.429 120 I N 1.680 122.228 120.570 -0.038 0.000 2.236 120 I HA -0.294 3.876 4.170 -0.000 0.000 0.249 120 I C 2.568 178.669 176.117 -0.027 0.000 1.102 120 I CA 1.654 62.971 61.300 0.029 0.000 1.365 120 I CB -1.744 36.228 38.000 -0.047 0.000 1.051 120 I HN 0.333 nan 8.210 nan 0.000 0.420 121 A N 1.034 123.775 122.820 -0.131 0.000 1.865 121 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 121 A C 2.541 180.041 177.584 -0.140 0.000 1.191 121 A CA 2.065 53.984 52.037 -0.197 0.000 0.623 121 A CB -1.451 17.351 19.000 -0.331 0.000 0.826 121 A HN 0.435 nan 8.150 nan 0.000 0.444 122 G N -1.917 106.799 108.800 -0.141 0.000 2.470 122 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 122 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 122 G C 1.386 176.201 174.900 -0.142 0.000 1.121 122 G CA 1.017 46.036 45.100 -0.135 0.000 0.766 122 G HN 0.679 nan 8.290 nan 0.000 0.553 123 H N 0.429 119.470 119.070 -0.047 0.000 2.491 123 H HA 0.052 4.608 4.556 -0.000 0.000 0.290 123 H C 2.077 177.383 175.328 -0.037 0.000 1.050 123 H CA 1.026 57.051 56.048 -0.038 0.000 1.309 123 H CB 0.371 30.108 29.762 -0.043 0.000 1.392 123 H HN 0.262 nan 8.280 nan 0.000 0.554 124 K N 0.445 120.875 120.400 0.050 0.000 2.262 124 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 124 K C 0.991 177.600 176.600 0.014 0.000 1.049 124 K CA 0.102 56.397 56.287 0.014 0.000 0.979 124 K CB 0.375 32.857 32.500 -0.031 0.000 0.773 124 K HN 0.191 nan 8.250 nan 0.000 0.474 125 L N 3.350 124.582 121.223 0.015 0.000 2.395 125 L HA 0.165 4.505 4.340 -0.000 0.000 0.269 125 L C -1.628 175.258 176.870 0.027 0.000 1.133 125 L CA -1.546 53.319 54.840 0.041 0.000 0.812 125 L CB 0.522 42.630 42.059 0.082 0.000 1.125 125 L HN -0.128 nan 8.230 nan 0.000 0.452 126 P HA 0.239 nan 4.420 nan 0.000 0.236 126 P C -0.600 176.705 177.300 0.008 0.000 1.709 126 P CA 0.289 63.397 63.100 0.013 0.000 0.942 126 P CB -0.088 31.616 31.700 0.006 0.000 1.615 127 I N -3.205 117.371 120.570 0.010 0.000 3.354 127 I HA 0.478 4.648 4.170 -0.000 0.000 0.316 127 I C -0.220 175.892 176.117 -0.009 0.000 1.182 127 I CA -1.748 59.553 61.300 0.002 0.000 0.942 127 I CB 1.496 39.502 38.000 0.010 0.000 1.299 127 I HN -0.392 nan 8.210 nan 0.000 0.473 128 K N 1.407 121.801 120.400 -0.010 0.000 2.218 128 K HA 0.544 4.864 4.320 -0.000 0.000 0.276 128 K C -0.514 176.078 176.600 -0.013 0.000 1.022 128 K CA -0.309 55.967 56.287 -0.019 0.000 0.946 128 K CB 1.366 33.859 32.500 -0.012 0.000 1.000 128 K HN 0.841 nan 8.250 nan 0.000 0.468 129 T N -0.682 113.857 114.554 -0.024 0.000 2.887 129 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 129 T C -0.855 173.841 174.700 -0.007 0.000 1.087 129 T CA -1.046 61.050 62.100 -0.007 0.000 1.009 129 T CB 2.075 70.941 68.868 -0.004 0.000 1.203 129 T HN 0.440 nan 8.240 nan 0.000 0.518 130 K N 0.615 121.023 120.400 0.013 0.000 2.422 130 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 130 K C -1.196 175.425 176.600 0.036 0.000 0.933 130 K CA -1.013 55.285 56.287 0.018 0.000 0.798 130 K CB 1.694 34.209 32.500 0.025 0.000 1.238 130 K HN 0.680 nan 8.250 nan 0.000 0.428 131 I N 2.980 123.572 120.570 0.036 0.000 2.437 131 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 131 I C -0.472 175.699 176.117 0.090 0.000 0.984 131 I CA -1.202 60.134 61.300 0.061 0.000 1.214 131 I CB 1.779 39.797 38.000 0.030 0.000 1.365 131 I HN 0.197 nan 8.210 nan 0.000 0.469 132 V N 5.987 125.982 119.914 0.136 0.000 2.876 132 V HA 0.419 4.539 4.120 -0.000 0.000 0.312 132 V C 0.459 176.679 176.094 0.210 0.000 1.085 132 V CA -0.508 61.877 62.300 0.143 0.000 0.945 132 V CB 2.518 34.407 31.823 0.110 0.000 1.017 132 V HN 0.746 nan 8.190 nan 0.000 0.428 133 R N 1.153 121.758 120.500 0.175 0.000 1.981 133 R HA 0.536 4.876 4.340 -0.000 0.000 0.207 133 R C 0.642 176.947 176.300 0.008 0.000 1.375 133 R CA 0.405 56.596 56.100 0.152 0.000 1.068 133 R CB 0.392 30.783 30.300 0.152 0.000 0.890 133 R HN 0.699 nan 8.270 nan 0.000 0.481 134 R N -2.753 117.760 120.500 0.021 0.000 3.517 134 R HA -0.034 4.305 4.340 -0.000 0.000 0.263 134 R C -1.122 175.183 176.300 0.009 0.000 0.880 134 R CA -0.172 55.928 56.100 0.000 0.000 0.773 134 R CB -0.074 30.188 30.300 -0.065 0.000 1.647 134 R HN 0.347 nan 8.270 nan 0.000 0.461 135 D N -1.578 118.816 120.400 -0.011 0.000 3.884 135 D HA -0.285 4.355 4.640 -0.000 0.000 0.205 135 D C 1.031 177.321 176.300 -0.017 0.000 1.191 135 D CA 2.259 56.248 54.000 -0.019 0.000 2.350 135 D CB -1.434 39.358 40.800 -0.013 0.000 1.204 135 D HN 0.510 nan 8.370 nan 0.000 0.432 136 A N 0.652 123.480 122.820 0.014 0.000 1.848 136 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 136 A C 1.192 178.774 177.584 -0.003 0.000 1.220 136 A CA 2.012 54.060 52.037 0.018 0.000 0.645 136 A CB -0.921 18.116 19.000 0.062 0.000 0.842 136 A HN 0.444 nan 8.150 nan 0.000 0.451 137 Y N 1.769 122.032 120.300 -0.061 0.000 2.436 137 Y HA 0.363 4.913 4.550 -0.000 0.000 0.343 137 Y C -0.402 175.359 175.900 -0.231 0.000 1.008 137 Y CA -0.500 57.513 58.100 -0.144 0.000 1.241 137 Y CB 0.328 38.690 38.460 -0.163 0.000 1.153 137 Y HN 0.405 nan 8.280 nan 0.000 0.521 138 D N 3.238 123.327 120.400 -0.517 0.000 2.610 138 D HA 0.093 4.733 4.640 -0.000 0.000 0.271 138 D C -0.761 175.166 176.300 -0.621 0.000 1.174 138 D CA -0.612 53.128 54.000 -0.433 0.000 0.949 138 D CB 1.870 42.523 40.800 -0.244 0.000 1.430 138 D HN 0.585 nan 8.370 nan 0.000 0.467 139 E N 0.062 120.054 120.200 -0.347 0.000 2.609 139 E HA 0.407 4.757 4.350 -0.000 0.000 0.208 139 E C -0.508 175.986 176.600 -0.176 0.000 1.013 139 E CA -0.306 55.937 56.400 -0.262 0.000 1.093 139 E CB 0.397 30.018 29.700 -0.130 0.000 1.129 139 E HN 0.429 nan 8.360 nan 0.000 0.450 140 A N 0.355 123.066 122.820 -0.181 0.000 2.378 140 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 140 A C 0.015 177.535 177.584 -0.107 0.000 1.250 140 A CA -0.372 51.590 52.037 -0.125 0.000 0.915 140 A CB 1.076 20.008 19.000 -0.114 0.000 1.402 140 A HN 0.315 nan 8.150 nan 0.000 0.502 141 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.763 55.803 -0.068 0.000 1.022 141 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481