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 3kno_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGXXXGA 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 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 L N 2.399 123.665 121.223 0.072 0.000 3.034 2 L HA -0.110 4.230 4.340 0.000 0.000 0.710 2 L C -1.293 175.568 176.870 -0.014 0.000 1.237 2 L CA 1.986 56.914 54.840 0.148 0.000 1.286 2 L CB -0.927 41.209 42.059 0.129 0.000 1.946 2 L HN 0.795 nan 8.230 nan 0.000 0.918 3 M N 1.019 120.589 119.600 -0.049 0.000 2.426 3 M HA 0.772 5.252 4.480 0.000 0.000 0.289 3 M C -2.632 173.515 176.300 -0.254 0.000 1.168 3 M CA -1.481 53.567 55.300 -0.420 0.000 0.933 3 M CB 1.939 34.176 32.600 -0.606 0.000 1.750 3 M HN -0.022 nan 8.290 nan 0.000 0.494 4 P HA 0.054 nan 4.420 nan 0.000 0.270 4 P C -0.512 176.709 177.300 -0.131 0.000 1.216 4 P CA 0.013 63.063 63.100 -0.083 0.000 0.788 4 P CB 0.596 32.242 31.700 -0.091 0.000 0.883 5 R N 0.196 120.669 120.500 -0.044 0.000 2.221 5 R HA 0.251 4.591 4.340 0.000 0.000 0.195 5 R C 0.832 177.114 176.300 -0.029 0.000 0.956 5 R CA -0.027 56.048 56.100 -0.042 0.000 1.064 5 R CB 0.395 30.681 30.300 -0.023 0.000 1.049 5 R HN 0.327 nan 8.270 nan 0.000 0.534 6 R N 0.379 120.868 120.500 -0.018 0.000 2.912 6 R HA 0.612 4.952 4.340 0.000 0.000 0.262 6 R C -0.743 175.555 176.300 -0.002 0.000 1.057 6 R CA -0.858 55.234 56.100 -0.014 0.000 0.981 6 R CB 2.197 32.487 30.300 -0.016 0.000 1.201 6 R HN -0.004 nan 8.270 nan 0.000 0.484 7 M N 0.736 120.329 119.600 -0.012 0.000 2.389 7 M HA 0.195 4.675 4.480 0.000 0.000 0.291 7 M C 0.267 176.515 176.300 -0.088 0.000 1.128 7 M CA -0.471 54.827 55.300 -0.004 0.000 0.942 7 M CB 2.894 35.525 32.600 0.051 0.000 1.783 7 M HN 0.411 nan 8.290 nan 0.000 0.501 8 K N 0.909 121.223 120.400 -0.144 0.000 2.097 8 K HA -0.003 4.317 4.320 0.000 0.000 0.205 8 K C -0.504 175.629 176.600 -0.779 0.000 1.050 8 K CA 1.415 57.429 56.287 -0.455 0.000 0.938 8 K CB 0.195 32.404 32.500 -0.485 0.000 0.718 8 K HN 0.424 nan 8.250 nan 0.000 0.442 9 Y N -0.548 119.761 120.300 0.014 0.000 2.499 9 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 9 Y C 1.024 176.933 175.900 0.014 0.000 0.987 9 Y CA -1.018 57.087 58.100 0.009 0.000 1.044 9 Y CB 1.601 40.061 38.460 0.000 0.000 1.245 9 Y HN -0.268 nan 8.280 nan 0.000 0.461 10 R N 0.881 121.465 120.500 0.140 0.000 2.127 10 R HA 0.142 4.482 4.340 0.000 0.000 0.217 10 R C -0.465 175.856 176.300 0.035 0.000 1.074 10 R CA 0.756 56.902 56.100 0.077 0.000 0.991 10 R CB 0.235 30.562 30.300 0.046 0.000 0.895 10 R HN 0.532 nan 8.270 nan 0.000 0.450 11 K N 0.529 120.949 120.400 0.035 0.000 2.469 11 K HA 0.225 4.545 4.320 0.000 0.000 0.254 11 K C -1.066 175.517 176.600 -0.028 0.000 0.939 11 K CA -0.726 55.541 56.287 -0.032 0.000 0.812 11 K CB 2.402 34.872 32.500 -0.049 0.000 1.301 11 K HN -0.057 nan 8.250 nan 0.000 0.433 12 Q N 0.737 120.496 119.800 -0.067 0.000 2.544 12 Q HA 0.360 4.700 4.340 0.000 0.000 0.291 12 Q C -0.363 175.600 176.000 -0.062 0.000 1.068 12 Q CA -1.117 54.647 55.803 -0.065 0.000 0.785 12 Q CB 1.614 30.315 28.738 -0.062 0.000 1.481 12 Q HN 0.469 nan 8.270 nan 0.000 0.430 13 Q N 0.546 120.322 119.800 -0.041 0.000 2.388 13 Q HA 0.216 4.556 4.340 0.000 0.000 0.607 13 Q C -0.345 175.676 176.000 0.035 0.000 1.050 13 Q CA 0.383 56.183 55.803 -0.004 0.000 0.662 13 Q CB 0.101 28.838 28.738 -0.002 0.000 4.101 13 Q HN 0.730 nan 8.270 nan 0.000 0.292 14 R N -2.559 117.995 120.500 0.091 0.000 3.570 14 R HA 0.535 4.875 4.340 0.000 0.000 0.270 14 R C -1.002 175.420 176.300 0.204 0.000 0.980 14 R CA -0.233 55.997 56.100 0.217 0.000 0.944 14 R CB -0.070 30.476 30.300 0.410 0.000 1.278 14 R HN 0.862 nan 8.270 nan 0.000 0.549 20 A N 0.779 123.605 122.820 0.009 0.000 5.729 20 A HA 0.919 5.239 4.320 0.000 0.000 0.182 20 A C -0.661 176.929 177.584 0.010 0.000 0.904 20 A CA 0.228 52.271 52.037 0.010 0.000 0.822 20 A CB 0.386 19.394 19.000 0.014 0.000 2.141 20 A HN 1.448 nan 8.150 nan 0.000 1.054 21 T N 0.806 115.366 114.554 0.011 0.000 4.209 21 T HA 0.357 4.707 4.350 0.000 0.000 0.319 21 T C -0.811 173.891 174.700 0.004 0.000 0.730 21 T CA -0.339 61.765 62.100 0.007 0.000 0.949 21 T CB 0.789 69.660 68.868 0.005 0.000 1.110 21 T HN 0.780 nan 8.240 nan 0.000 0.470 22 K N 1.456 121.856 120.400 0.001 0.000 2.210 22 K HA 0.766 5.086 4.320 0.000 0.000 0.236 22 K C 1.414 178.000 176.600 -0.024 0.000 1.016 22 K CA -0.139 56.146 56.287 -0.004 0.000 0.913 22 K CB 0.886 33.387 32.500 0.002 0.000 1.141 22 K HN 0.620 nan 8.250 nan 0.000 0.462 23 G N 0.175 108.958 108.800 -0.028 0.000 2.497 23 G HA2 -0.212 3.748 3.960 0.000 0.000 1.026 23 G HA3 -0.212 3.748 3.960 0.000 0.000 1.026 23 G C 0.617 175.436 174.900 -0.136 0.000 1.177 23 G CA 0.371 45.433 45.100 -0.063 0.000 1.439 23 G HN 1.184 nan 8.290 nan 0.000 0.873 24 G N -0.656 108.001 108.800 -0.239 0.000 2.395 24 G HA2 -0.135 3.825 3.960 0.000 0.000 0.300 24 G HA3 -0.135 3.825 3.960 0.000 0.000 0.300 24 G C 0.338 174.999 174.900 -0.398 0.000 0.998 24 G CA 1.226 46.107 45.100 -0.365 0.000 1.046 24 G HN 1.507 nan 8.290 nan 0.000 0.513 25 D N -0.676 119.445 120.400 -0.466 0.000 2.930 25 D HA 0.471 5.111 4.640 0.000 0.000 0.304 25 D C 0.000 176.063 176.300 -0.396 0.000 1.298 25 D CA -0.602 53.211 54.000 -0.312 0.000 0.949 25 D CB -0.344 40.387 40.800 -0.116 0.000 1.013 25 D HN 0.946 nan 8.370 nan 0.000 0.510 26 Y N -4.067 115.939 120.300 -0.490 0.000 2.643 26 Y HA 0.213 4.763 4.550 0.000 0.000 0.347 26 Y C 0.288 175.955 175.900 -0.389 0.000 1.208 26 Y CA -1.427 56.092 58.100 -0.969 0.000 1.245 26 Y CB -0.259 37.713 38.460 -0.814 0.000 1.369 26 Y HN -0.236 nan 8.280 nan 0.000 0.487 27 V N 1.980 121.944 119.914 0.084 0.000 2.244 27 V HA -0.329 3.791 4.120 0.000 0.000 0.248 27 V C 2.319 178.585 176.094 0.287 0.000 1.038 27 V CA 4.582 67.047 62.300 0.274 0.000 1.026 27 V CB -1.507 30.539 31.823 0.371 0.000 0.660 27 V HN 2.129 nan 8.190 nan 0.000 0.472 28 A N -2.843 120.170 122.820 0.322 0.000 4.395 28 A HA -0.315 4.005 4.320 0.000 0.000 0.264 28 A C 1.179 178.726 177.584 -0.062 0.000 0.822 28 A CA 2.673 54.855 52.037 0.241 0.000 1.118 28 A CB -1.519 17.794 19.000 0.522 0.000 1.060 28 A HN 0.668 nan 8.150 nan 0.000 0.780 29 F N -2.487 117.311 119.950 -0.254 0.000 1.835 29 F HA 0.470 4.997 4.527 -0.000 0.000 0.231 29 F C 2.042 177.380 175.800 -0.769 0.000 1.216 29 F CA 0.281 57.874 58.000 -0.677 0.000 1.310 29 F CB -0.818 37.514 39.000 -1.113 0.000 1.827 29 F HN 0.364 nan 8.300 nan 0.000 0.352 30 G N 0.177 108.720 108.800 -0.427 0.000 2.394 30 G HA2 0.158 4.118 3.960 0.000 0.000 0.256 30 G HA3 0.158 4.118 3.960 0.000 0.000 0.256 30 G C 0.081 175.053 174.900 0.120 0.000 1.504 30 G CA 0.829 45.936 45.100 0.012 0.000 1.051 30 G HN 0.372 nan 8.290 nan 0.000 0.550 31 D N -3.009 117.540 120.400 0.249 0.000 2.186 31 D HA 0.075 4.715 4.640 0.000 0.000 0.316 31 D C -0.731 175.678 176.300 0.182 0.000 1.071 31 D CA 0.285 54.431 54.000 0.244 0.000 0.869 31 D CB 1.019 42.042 40.800 0.371 0.000 1.623 31 D HN 0.252 nan 8.370 nan 0.000 0.531 32 Y N 1.116 121.493 120.300 0.129 0.000 2.329 32 Y HA 0.588 5.138 4.550 0.000 0.000 0.328 32 Y C 0.572 176.570 175.900 0.163 0.000 0.992 32 Y CA -0.906 57.267 58.100 0.123 0.000 1.151 32 Y CB 2.369 40.885 38.460 0.093 0.000 1.150 32 Y HN -0.155 nan 8.280 nan 0.000 0.450 33 G N 1.701 110.646 108.800 0.240 0.000 2.714 33 G HA2 0.643 4.603 3.960 0.000 0.000 0.292 33 G HA3 0.643 4.603 3.960 0.000 0.000 0.292 33 G C -2.219 172.796 174.900 0.192 0.000 1.308 33 G CA -0.891 44.350 45.100 0.235 0.000 0.964 33 G HN 0.384 nan 8.290 nan 0.000 0.484 34 L N 1.094 122.432 121.223 0.192 0.000 2.319 34 L HA 0.644 4.984 4.340 0.000 0.000 0.281 34 L C -0.133 176.815 176.870 0.131 0.000 1.005 34 L CA -0.960 53.967 54.840 0.145 0.000 0.828 34 L CB 1.470 43.604 42.059 0.125 0.000 1.227 34 L HN 0.430 nan 8.230 nan 0.000 0.415 35 V N 5.481 125.452 119.914 0.095 0.000 2.539 35 V HA 0.874 4.994 4.120 0.000 0.000 0.292 35 V C 0.404 176.531 176.094 0.055 0.000 1.045 35 V CA -0.131 62.210 62.300 0.068 0.000 0.945 35 V CB 1.496 33.357 31.823 0.063 0.000 0.993 35 V HN 1.016 nan 8.190 nan 0.000 0.464 36 A N 5.417 128.264 122.820 0.045 0.000 2.351 36 A HA 0.597 4.917 4.320 0.000 0.000 0.257 36 A C 0.483 178.081 177.584 0.023 0.000 1.087 36 A CA -0.276 51.783 52.037 0.036 0.000 0.798 36 A CB 0.465 19.487 19.000 0.036 0.000 1.033 36 A HN 1.063 nan 8.150 nan 0.000 0.488 37 L N 0.039 121.271 121.223 0.015 0.000 2.817 37 L HA 0.278 4.618 4.340 0.000 0.000 0.248 37 L C 0.326 177.197 176.870 0.002 0.000 1.133 37 L CA 0.185 55.030 54.840 0.009 0.000 0.935 37 L CB -0.156 41.906 42.059 0.006 0.000 1.266 37 L HN 0.927 nan 8.230 nan 0.000 0.535 38 E N -1.065 119.134 120.200 -0.001 0.000 2.401 38 E HA 0.366 4.716 4.350 0.000 0.000 0.280 38 E C -2.940 173.652 176.600 -0.014 0.000 1.039 38 E CA -1.765 54.629 56.400 -0.011 0.000 0.814 38 E CB 1.677 31.365 29.700 -0.019 0.000 1.275 38 E HN -0.323 nan 8.360 nan 0.000 0.448 39 P HA 0.300 nan 4.420 nan 0.000 0.310 39 P C -0.290 176.976 177.300 -0.058 0.000 1.309 39 P CA 0.633 63.714 63.100 -0.032 0.000 0.753 39 P CB 0.029 31.699 31.700 -0.049 0.000 1.491 40 A N -4.330 118.423 122.820 -0.111 0.000 2.435 40 A HA 0.077 4.397 4.320 0.000 0.000 0.686 40 A C -0.858 176.715 177.584 -0.019 0.000 0.138 40 A CA -0.679 51.244 52.037 -0.191 0.000 0.025 40 A CB -2.047 16.877 19.000 -0.127 0.000 3.973 40 A HN 0.355 nan 8.150 nan 0.000 0.548 41 W N 0.746 122.017 121.300 -0.049 0.000 2.237 41 W HA 0.631 5.291 4.660 -0.000 0.000 0.335 41 W C -0.021 176.456 176.519 -0.070 0.000 1.230 41 W CA -0.799 56.507 57.345 -0.066 0.000 1.253 41 W CB 0.520 29.917 29.460 -0.105 0.000 1.129 41 W HN 0.576 nan 8.180 nan 0.000 0.590 42 I N 1.539 122.214 120.570 0.175 0.000 2.433 42 I HA 0.186 4.356 4.170 0.000 0.000 0.292 42 I C 0.678 176.821 176.117 0.044 0.000 1.001 42 I CA -0.706 60.650 61.300 0.092 0.000 1.119 42 I CB 1.457 39.516 38.000 0.098 0.000 1.289 42 I HN 0.253 nan 8.210 nan 0.000 0.438 43 T N 2.072 116.639 114.554 0.020 0.000 2.882 43 T HA 0.483 4.833 4.350 0.000 0.000 0.287 43 T C 1.191 175.907 174.700 0.027 0.000 1.014 43 T CA -0.250 61.847 62.100 -0.004 0.000 1.049 43 T CB 1.309 70.165 68.868 -0.020 0.000 1.001 43 T HN 0.632 nan 8.240 nan 0.000 0.525 44 A N 1.003 123.839 122.820 0.027 0.000 2.172 44 A HA -0.050 4.270 4.320 0.000 0.000 0.216 44 A C 2.318 179.936 177.584 0.057 0.000 1.154 44 A CA 0.561 52.624 52.037 0.042 0.000 0.701 44 A CB -0.608 18.413 19.000 0.035 0.000 0.789 44 A HN 0.837 nan 8.150 nan 0.000 0.465 45 Q N -0.281 119.547 119.800 0.047 0.000 2.245 45 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 45 Q C 1.590 177.618 176.000 0.047 0.000 0.955 45 Q CA 1.320 57.149 55.803 0.044 0.000 0.870 45 Q CB -0.321 28.438 28.738 0.035 0.000 0.945 45 Q HN 0.867 nan 8.270 nan 0.000 0.461 46 Q N 0.246 120.078 119.800 0.053 0.000 2.226 46 Q HA 0.133 4.473 4.340 0.000 0.000 0.199 46 Q C 2.261 178.318 176.000 0.095 0.000 0.945 46 Q CA 0.234 56.071 55.803 0.057 0.000 0.861 46 Q CB 0.233 29.002 28.738 0.051 0.000 0.953 46 Q HN 0.222 nan 8.270 nan 0.000 0.490 47 I N 1.221 121.881 120.570 0.150 0.000 2.069 47 I HA -0.330 3.840 4.170 0.000 0.000 0.237 47 I C 2.504 178.773 176.117 0.255 0.000 1.053 47 I CA 1.555 63.031 61.300 0.293 0.000 1.311 47 I CB -0.204 37.932 38.000 0.225 0.000 1.030 47 I HN 0.233 nan 8.210 nan 0.000 0.398 48 E N 1.369 121.664 120.200 0.158 0.000 2.049 48 E HA -0.276 4.074 4.350 0.000 0.000 0.198 48 E C 2.042 178.688 176.600 0.076 0.000 1.007 48 E CA 2.107 58.576 56.400 0.116 0.000 0.809 48 E CB -0.349 29.398 29.700 0.079 0.000 0.749 48 E HN 0.440 nan 8.360 nan 0.000 0.450 49 A N 0.305 123.156 122.820 0.051 0.000 1.986 49 A HA -0.107 4.213 4.320 0.000 0.000 0.220 49 A C 2.362 179.934 177.584 -0.019 0.000 1.171 49 A CA 2.339 54.386 52.037 0.016 0.000 0.640 49 A CB -0.858 18.151 19.000 0.014 0.000 0.811 49 A HN 0.424 nan 8.150 nan 0.000 0.451 50 A N -0.639 122.155 122.820 -0.044 0.000 1.984 50 A HA 0.044 4.364 4.320 0.000 0.000 0.214 50 A C 2.191 179.657 177.584 -0.196 0.000 1.173 50 A CA 1.119 53.051 52.037 -0.176 0.000 0.673 50 A CB -0.393 18.400 19.000 -0.344 0.000 0.830 50 A HN 0.563 nan 8.150 nan 0.000 0.453 51 R N -0.121 120.362 120.500 -0.028 0.000 2.070 51 R HA -0.095 4.245 4.340 0.000 0.000 0.232 51 R C 1.907 178.216 176.300 0.015 0.000 1.138 51 R CA 1.980 58.146 56.100 0.110 0.000 0.936 51 R CB -0.794 29.666 30.300 0.266 0.000 0.839 51 R HN 0.233 nan 8.270 nan 0.000 0.429 52 V N 1.359 121.279 119.914 0.010 0.000 2.568 52 V HA -0.199 3.921 4.120 0.000 0.000 0.253 52 V C 2.374 178.429 176.094 -0.065 0.000 1.072 52 V CA 1.992 64.282 62.300 -0.017 0.000 1.084 52 V CB -0.476 31.344 31.823 -0.004 0.000 0.676 52 V HN 0.579 nan 8.190 nan 0.000 0.469 53 A N -0.481 122.290 122.820 -0.082 0.000 1.873 53 A HA -0.206 4.114 4.320 0.000 0.000 0.215 53 A C 2.177 179.655 177.584 -0.176 0.000 1.186 53 A CA 2.218 54.193 52.037 -0.104 0.000 0.616 53 A CB -0.462 18.485 19.000 -0.088 0.000 0.823 53 A HN 0.558 nan 8.150 nan 0.000 0.442 54 M N -0.872 118.586 119.600 -0.235 0.000 2.067 54 M HA -0.075 4.405 4.480 0.000 0.000 0.260 54 M C 1.670 177.488 176.300 -0.804 0.000 1.069 54 M CA 1.289 56.306 55.300 -0.472 0.000 1.117 54 M CB -0.507 31.922 32.600 -0.285 0.000 1.334 54 M HN 0.158 nan 8.290 nan 0.000 0.407 55 V N 1.600 121.284 119.914 -0.382 0.000 3.366 55 V HA -0.081 4.039 4.120 0.000 0.000 0.325 55 V C 1.383 177.379 176.094 -0.163 0.000 1.168 55 V CA 0.945 63.127 62.300 -0.196 0.000 1.348 55 V CB -1.011 30.814 31.823 0.003 0.000 1.069 55 V HN 0.382 nan 8.190 nan 0.000 0.416 56 R N -0.736 119.602 120.500 -0.271 0.000 2.871 56 R HA 0.056 4.396 4.340 0.000 0.000 0.176 56 R C 1.759 177.971 176.300 -0.145 0.000 0.830 56 R CA 0.413 56.428 56.100 -0.143 0.000 1.160 56 R CB -0.424 29.806 30.300 -0.117 0.000 1.614 56 R HN 0.634 nan 8.270 nan 0.000 0.596 57 H N 0.711 119.558 119.070 -0.373 0.000 2.545 57 H HA -0.020 4.536 4.556 0.000 0.000 0.282 57 H C -0.622 174.646 175.328 -0.100 0.000 1.020 57 H CA 1.063 56.954 56.048 -0.262 0.000 1.243 57 H CB 0.092 29.668 29.762 -0.310 0.000 1.377 57 H HN 0.062 nan 8.280 nan 0.000 0.581 58 F N -1.772 118.276 119.950 0.164 0.000 3.159 58 F HA 0.413 4.940 4.527 -0.000 0.000 0.394 58 F C 0.661 176.492 175.800 0.053 0.000 1.214 58 F CA -1.279 56.784 58.000 0.104 0.000 1.241 58 F CB -0.448 38.602 39.000 0.083 0.000 2.238 58 F HN -0.307 nan 8.300 nan 0.000 0.658 59 R N 0.594 121.217 120.500 0.205 0.000 2.204 59 R HA -0.139 4.201 4.340 0.000 0.000 0.253 59 R C 0.373 176.766 176.300 0.156 0.000 1.172 59 R CA 1.648 57.829 56.100 0.134 0.000 0.994 59 R CB -0.256 30.088 30.300 0.072 0.000 0.874 59 R HN 0.549 nan 8.270 nan 0.000 0.462 60 R N 1.038 121.641 120.500 0.172 0.000 3.130 60 R HA 0.209 4.549 4.340 0.000 0.000 0.348 60 R C 0.338 176.685 176.300 0.078 0.000 1.241 60 R CA -0.301 55.861 56.100 0.104 0.000 1.141 60 R CB 1.259 31.596 30.300 0.062 0.000 1.453 60 R HN 0.102 nan 8.270 nan 0.000 0.590 61 G N -0.441 108.467 108.800 0.181 0.000 2.588 61 G HA2 0.470 4.430 3.960 0.000 0.000 0.281 61 G HA3 0.470 4.430 3.960 0.000 0.000 0.281 61 G C -0.243 174.555 174.900 -0.170 0.000 1.236 61 G CA -0.423 44.592 45.100 -0.143 0.000 0.969 61 G HN 0.262 nan 8.290 nan 0.000 0.504 62 G N -1.124 107.468 108.800 -0.347 0.000 2.448 62 G HA2 0.466 4.426 3.960 0.000 0.000 0.324 62 G HA3 0.466 4.426 3.960 0.000 0.000 0.324 62 G C -0.338 174.509 174.900 -0.089 0.000 1.203 62 G CA -0.868 44.139 45.100 -0.156 0.000 0.954 62 G HN 0.567 nan 8.290 nan 0.000 0.480 63 K N 0.665 121.015 120.400 -0.083 0.000 2.326 63 K HA -0.168 4.152 4.320 0.000 0.000 0.241 63 K C 0.248 176.626 176.600 -0.370 0.000 1.208 63 K CA 0.503 56.636 56.287 -0.258 0.000 1.219 63 K CB -0.698 31.627 32.500 -0.291 0.000 0.717 63 K HN 0.313 nan 8.250 nan 0.000 0.526 64 I N 6.021 126.438 120.570 -0.255 0.000 2.325 64 I HA 0.127 4.297 4.170 0.000 0.000 0.291 64 I C -0.135 175.825 176.117 -0.261 0.000 1.019 64 I CA -0.586 60.679 61.300 -0.058 0.000 1.302 64 I CB 0.361 38.447 38.000 0.145 0.000 1.401 64 I HN 0.318 nan 8.210 nan 0.000 0.485 65 F N 6.955 126.980 119.950 0.125 0.000 2.405 65 F HA 0.371 4.898 4.527 0.000 0.000 0.355 65 F C 0.763 176.488 175.800 -0.125 0.000 1.121 65 F CA -0.766 57.231 58.000 -0.005 0.000 1.112 65 F CB 0.876 39.876 39.000 -0.000 0.000 1.126 65 F HN 0.305 nan 8.300 nan 0.000 0.481 66 I N 1.188 121.669 120.570 -0.149 0.000 2.448 66 I HA 0.433 4.603 4.170 0.000 0.000 0.284 66 I C 0.560 176.460 176.117 -0.362 0.000 1.135 66 I CA -0.568 60.439 61.300 -0.488 0.000 1.207 66 I CB 0.458 38.167 38.000 -0.484 0.000 1.548 66 I HN 0.609 nan 8.210 nan 0.000 0.543 67 R N 3.138 123.445 120.500 -0.321 0.000 2.387 67 R HA 0.154 4.494 4.340 0.000 0.000 0.203 67 R C 0.446 176.613 176.300 -0.222 0.000 1.121 67 R CA 0.640 56.556 56.100 -0.307 0.000 1.129 67 R CB -0.454 29.657 30.300 -0.316 0.000 0.905 67 R HN 0.775 nan 8.270 nan 0.000 0.477 68 I N -4.527 115.920 120.570 -0.205 0.000 3.294 68 I HA 0.688 4.858 4.170 0.000 0.000 0.311 68 I C -1.104 175.050 176.117 0.061 0.000 1.111 68 I CA -1.288 59.962 61.300 -0.083 0.000 0.976 68 I CB 2.107 40.055 38.000 -0.086 0.000 1.260 68 I HN -0.232 nan 8.210 nan 0.000 0.474 69 F N 2.478 122.364 119.950 -0.107 0.000 2.652 69 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 69 F C -2.968 172.807 175.800 -0.042 0.000 1.115 69 F CA -1.756 56.195 58.000 -0.083 0.000 1.053 69 F CB 2.104 41.052 39.000 -0.087 0.000 1.297 69 F HN 0.308 nan 8.300 nan 0.000 0.471 70 P HA 0.284 nan 4.420 nan 0.000 0.286 70 P C -0.894 175.972 177.300 -0.722 0.000 1.321 70 P CA 0.084 62.876 63.100 -0.514 0.000 0.790 70 P CB 0.961 32.471 31.700 -0.316 0.000 0.897 71 D N 2.101 122.291 120.400 -0.351 0.000 2.582 71 D HA 0.048 4.688 4.640 0.000 0.000 0.246 71 D C -0.007 176.302 176.300 0.015 0.000 1.334 71 D CA -0.249 53.651 54.000 -0.166 0.000 0.805 71 D CB 0.474 41.220 40.800 -0.091 0.000 1.087 71 D HN 0.270 nan 8.370 nan 0.000 0.499 72 K N 2.010 122.374 120.400 -0.061 0.000 2.299 72 K HA 0.356 4.676 4.320 0.000 0.000 0.268 72 K C -2.788 173.651 176.600 -0.268 0.000 1.075 72 K CA -1.807 54.373 56.287 -0.179 0.000 0.936 72 K CB 1.316 33.594 32.500 -0.371 0.000 1.228 72 K HN -0.256 nan 8.250 nan 0.000 0.454 73 P HA -0.132 nan 4.420 nan 0.000 0.261 73 P C -1.478 175.599 177.300 -0.372 0.000 1.183 73 P CA 0.209 62.982 63.100 -0.544 0.000 0.761 73 P CB 0.125 31.637 31.700 -0.313 0.000 0.785 74 Y N 3.708 123.685 120.300 -0.538 0.000 2.342 74 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 74 Y C -0.031 175.729 175.900 -0.235 0.000 1.067 74 Y CA -0.177 57.715 58.100 -0.347 0.000 1.128 74 Y CB 1.071 39.370 38.460 -0.268 0.000 1.200 74 Y HN 0.233 nan 8.280 nan 0.000 0.464 75 T N 6.473 120.610 114.554 -0.694 0.000 2.916 75 T HA 0.574 4.924 4.350 0.000 0.000 0.292 75 T C -1.603 172.730 174.700 -0.612 0.000 1.055 75 T CA -0.980 60.802 62.100 -0.531 0.000 1.009 75 T CB 1.461 70.163 68.868 -0.277 0.000 1.118 75 T HN 0.637 nan 8.240 nan 0.000 0.497 76 K N 1.772 121.953 120.400 -0.364 0.000 2.583 76 K HA 0.330 4.650 4.320 0.000 0.000 0.260 76 K C -1.559 174.959 176.600 -0.137 0.000 0.931 76 K CA -0.764 55.374 56.287 -0.248 0.000 0.849 76 K CB 1.383 33.726 32.500 -0.261 0.000 1.347 76 K HN 0.391 nan 8.250 nan 0.000 0.425 77 K N 3.494 123.840 120.400 -0.091 0.000 2.249 77 K HA 0.264 4.584 4.320 0.000 0.000 0.280 77 K C -2.387 174.188 176.600 -0.042 0.000 1.033 77 K CA -1.903 54.349 56.287 -0.058 0.000 0.946 77 K CB 0.829 33.303 32.500 -0.043 0.000 1.005 77 K HN 0.390 nan 8.250 nan 0.000 0.469 78 P HA -0.098 nan 4.420 nan 0.000 0.253 78 P C -0.315 176.975 177.300 -0.015 0.000 1.170 78 P CA 0.184 63.271 63.100 -0.022 0.000 0.806 78 P CB 0.107 31.795 31.700 -0.019 0.000 0.775 79 L N 3.666 124.882 121.223 -0.011 0.000 3.155 79 L HA -0.284 4.056 4.340 0.000 0.000 0.368 79 L C 1.308 178.174 176.870 -0.006 0.000 1.206 79 L CA 0.825 55.661 54.840 -0.006 0.000 0.807 79 L CB -0.378 41.680 42.059 -0.001 0.000 1.097 79 L HN 0.674 nan 8.230 nan 0.000 0.623 80 E N -1.546 118.651 120.200 -0.004 0.000 3.916 80 E HA -0.213 4.137 4.350 0.000 0.000 0.331 80 E C -0.201 176.396 176.600 -0.006 0.000 0.729 80 E CA 0.700 57.098 56.400 -0.004 0.000 1.222 80 E CB -1.345 28.353 29.700 -0.003 0.000 1.633 80 E HN 0.530 nan 8.360 nan 0.000 0.437 81 V N -0.311 119.598 119.914 -0.008 0.000 2.509 81 V HA 0.510 4.630 4.120 0.000 0.000 0.284 81 V C 0.723 176.812 176.094 -0.009 0.000 1.047 81 V CA -0.707 61.587 62.300 -0.009 0.000 0.952 81 V CB 1.354 33.170 31.823 -0.012 0.000 0.988 81 V HN 0.207 nan 8.190 nan 0.000 0.469 82 R N 4.230 124.725 120.500 -0.008 0.000 2.637 82 R HA 0.507 4.847 4.340 0.000 0.000 0.269 82 R C 0.190 176.485 176.300 -0.009 0.000 1.089 82 R CA -0.940 55.156 56.100 -0.007 0.000 1.177 82 R CB 0.029 30.325 30.300 -0.005 0.000 1.091 82 R HN 0.610 nan 8.270 nan 0.000 0.540 83 M N 0.556 120.151 119.600 -0.008 0.000 2.189 83 M HA -0.027 4.453 4.480 0.000 0.000 0.285 83 M C 1.281 177.575 176.300 -0.009 0.000 1.053 83 M CA 1.542 56.837 55.300 -0.009 0.000 1.091 83 M CB -1.309 31.287 32.600 -0.006 0.000 1.361 83 M HN 1.017 nan 8.290 nan 0.000 0.416 84 G N 1.023 109.817 108.800 -0.010 0.000 2.682 84 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 84 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 84 G C 0.015 174.908 174.900 -0.012 0.000 1.333 84 G CA 0.074 45.168 45.100 -0.011 0.000 0.904 84 G HN 0.847 nan 8.290 nan 0.000 0.569 85 K N -1.443 118.951 120.400 -0.011 0.000 3.251 85 K HA 0.007 4.327 4.320 0.000 0.000 0.282 85 K C 1.119 177.711 176.600 -0.014 0.000 1.201 85 K CA 2.225 58.506 56.287 -0.011 0.000 0.827 85 K CB -2.008 30.485 32.500 -0.011 0.000 1.286 85 K HN 2.936 nan 8.250 nan 0.000 0.503 86 G N 0.104 108.895 108.800 -0.015 0.000 2.592 86 G HA2 -0.191 3.769 3.960 0.000 0.000 0.684 86 G HA3 -0.191 3.769 3.960 0.000 0.000 0.684 86 G C -1.203 173.683 174.900 -0.024 0.000 1.291 86 G CA -0.216 44.873 45.100 -0.018 0.000 0.891 86 G HN 0.232 nan 8.290 nan 0.000 0.544 87 K N 0.425 120.808 120.400 -0.029 0.000 2.213 87 K HA 0.591 4.911 4.320 0.000 0.000 0.270 87 K C 1.238 177.806 176.600 -0.054 0.000 1.002 87 K CA 0.075 56.338 56.287 -0.041 0.000 0.868 87 K CB 0.772 33.248 32.500 -0.040 0.000 1.093 87 K HN 1.488 nan 8.250 nan 0.000 0.454 88 G N 3.036 111.794 108.800 -0.070 0.000 3.483 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.255 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.255 88 G C -0.474 174.369 174.900 -0.094 0.000 1.284 88 G CA -0.282 44.765 45.100 -0.088 0.000 0.913 88 G HN 0.794 nan 8.290 nan 0.000 0.633 89 N N -0.985 117.658 118.700 -0.095 0.000 2.444 89 N HA 0.343 5.083 4.740 0.000 0.000 0.271 89 N C 0.151 175.585 175.510 -0.127 0.000 1.069 89 N CA -0.566 52.433 53.050 -0.085 0.000 0.965 89 N CB 1.624 40.074 38.487 -0.061 0.000 1.092 89 N HN 0.363 nan 8.380 nan 0.000 0.476 90 V N 1.926 121.766 119.914 -0.123 0.000 2.584 90 V HA -0.063 4.057 4.120 0.000 0.000 0.303 90 V C 1.164 177.174 176.094 -0.140 0.000 1.035 90 V CA 0.668 62.863 62.300 -0.175 0.000 1.172 90 V CB 0.316 32.041 31.823 -0.163 0.000 0.896 90 V HN 0.761 nan 8.190 nan 0.000 0.486 91 E N 2.407 122.509 120.200 -0.164 0.000 2.539 91 E HA 0.334 4.684 4.350 0.000 0.000 0.215 91 E C 0.641 177.279 176.600 0.063 0.000 0.965 91 E CA 0.730 57.102 56.400 -0.046 0.000 1.019 91 E CB 1.540 31.204 29.700 -0.059 0.000 1.059 91 E HN 0.968 nan 8.360 nan 0.000 0.496 92 G N -0.158 108.647 108.800 0.008 0.000 2.320 92 G HA2 0.329 4.289 3.960 0.000 0.000 0.296 92 G HA3 0.329 4.289 3.960 0.000 0.000 0.296 92 G C -1.982 172.784 174.900 -0.223 0.000 1.306 92 G CA -0.867 44.262 45.100 0.048 0.000 0.836 92 G HN -0.036 nan 8.290 nan 0.000 0.517 93 Y N -0.851 119.431 120.300 -0.030 0.000 2.499 93 Y HA 0.705 5.255 4.550 -0.000 0.000 0.347 93 Y C 0.429 176.221 175.900 -0.179 0.000 0.987 93 Y CA -0.695 57.332 58.100 -0.122 0.000 1.044 93 Y CB 2.571 40.928 38.460 -0.171 0.000 1.245 93 Y HN 0.760 nan 8.280 nan 0.000 0.461 94 V N -0.596 119.241 119.914 -0.128 0.000 3.007 94 V HA 1.002 5.122 4.120 0.000 0.000 0.311 94 V C -0.766 175.225 176.094 -0.172 0.000 1.120 94 V CA -1.298 60.905 62.300 -0.161 0.000 0.980 94 V CB 1.447 33.132 31.823 -0.231 0.000 1.033 94 V HN 0.941 nan 8.190 nan 0.000 0.429 95 A N 2.545 125.319 122.820 -0.078 0.000 2.310 95 A HA 0.742 5.062 4.320 0.000 0.000 0.299 95 A C 0.030 177.649 177.584 0.057 0.000 1.147 95 A CA -0.493 51.517 52.037 -0.045 0.000 0.818 95 A CB 1.230 20.220 19.000 -0.017 0.000 1.096 95 A HN 1.783 nan 8.150 nan 0.000 0.495 96 V N 3.149 123.099 119.914 0.061 0.000 2.153 96 V HA 0.149 4.269 4.120 0.000 0.000 0.250 96 V C 0.097 176.269 176.094 0.129 0.000 1.334 96 V CA -0.398 62.008 62.300 0.175 0.000 1.249 96 V CB -0.557 31.341 31.823 0.124 0.000 1.371 96 V HN 0.474 nan 8.190 nan 0.000 0.498 97 V N 5.388 125.383 119.914 0.135 0.000 2.432 97 V HA 0.374 4.494 4.120 0.000 0.000 0.271 97 V C 0.446 176.577 176.094 0.061 0.000 1.046 97 V CA -0.291 62.057 62.300 0.080 0.000 0.945 97 V CB 0.919 32.788 31.823 0.078 0.000 0.992 97 V HN 0.832 nan 8.190 nan 0.000 0.471 98 K N 4.954 125.377 120.400 0.039 0.000 2.331 98 K HA 0.610 4.930 4.320 0.000 0.000 0.238 98 K C -2.794 173.814 176.600 0.014 0.000 1.058 98 K CA -2.115 54.185 56.287 0.023 0.000 0.871 98 K CB 1.050 33.563 32.500 0.022 0.000 1.292 98 K HN 0.242 nan 8.250 nan 0.000 0.470 99 P HA -0.161 nan 4.420 nan 0.000 0.271 99 P C 0.763 178.067 177.300 0.006 0.000 1.228 99 P CA 1.259 64.364 63.100 0.008 0.000 0.797 99 P CB 0.209 31.912 31.700 0.006 0.000 0.914 100 G N 0.013 108.818 108.800 0.009 0.000 5.260 100 G HA2 -0.382 3.578 3.960 0.000 0.000 0.276 100 G HA3 -0.382 3.578 3.960 0.000 0.000 0.276 100 G C 0.374 175.265 174.900 -0.015 0.000 1.357 100 G CA 0.680 45.781 45.100 0.001 0.000 1.008 100 G HN 0.788 nan 8.290 nan 0.000 0.777 101 R N 1.068 121.552 120.500 -0.027 0.000 3.292 101 R HA 0.108 4.447 4.340 0.000 0.000 0.196 101 R C 0.237 176.516 176.300 -0.035 0.000 0.751 101 R CA 0.965 57.038 56.100 -0.045 0.000 0.961 101 R CB -0.400 29.888 30.300 -0.021 0.000 1.003 101 R HN 0.859 nan 8.270 nan 0.000 0.353 102 V N 8.533 128.400 119.914 -0.079 0.000 2.427 102 V HA 0.045 4.165 4.120 0.000 0.000 0.268 102 V C 1.580 177.661 176.094 -0.022 0.000 1.046 102 V CA 0.047 62.321 62.300 -0.044 0.000 0.970 102 V CB 0.918 32.677 31.823 -0.106 0.000 1.001 102 V HN 0.843 nan 8.190 nan 0.000 0.476 103 M N 3.724 123.371 119.600 0.078 0.000 2.171 103 M HA 0.224 4.704 4.480 0.000 0.000 0.260 103 M C 0.047 176.359 176.300 0.019 0.000 1.087 103 M CA 1.944 57.310 55.300 0.111 0.000 1.154 103 M CB 0.141 32.953 32.600 0.354 0.000 1.331 103 M HN 0.485 nan 8.290 nan 0.000 0.431 104 F N -0.065 119.917 119.950 0.053 0.000 2.740 104 F HA 0.494 5.021 4.527 -0.000 0.000 0.357 104 F C -0.795 175.088 175.800 0.138 0.000 1.141 104 F CA -1.234 56.822 58.000 0.094 0.000 1.044 104 F CB 1.289 40.347 39.000 0.096 0.000 1.430 104 F HN 0.064 nan 8.300 nan 0.000 0.518 105 E N -0.697 119.771 120.200 0.447 0.000 3.097 105 E HA 0.486 4.836 4.350 0.000 0.000 0.325 105 E C -1.871 175.022 176.600 0.487 0.000 1.093 105 E CA -0.782 55.857 56.400 0.399 0.000 0.893 105 E CB 0.714 30.602 29.700 0.315 0.000 1.209 105 E HN 0.399 nan 8.360 nan 0.000 0.462 106 V N -0.356 119.806 119.914 0.413 0.000 3.653 106 V HA 1.018 5.138 4.120 0.000 0.000 0.281 106 V C 0.202 176.503 176.094 0.345 0.000 1.132 106 V CA -0.189 62.322 62.300 0.352 0.000 0.915 106 V CB 1.011 32.978 31.823 0.240 0.000 1.241 106 V HN 1.304 nan 8.190 nan 0.000 0.441 107 A N -1.984 120.930 122.820 0.157 0.000 2.594 107 A HA 0.666 4.986 4.320 0.000 0.000 0.301 107 A C 0.213 177.777 177.584 -0.034 0.000 1.022 107 A CA 0.155 52.275 52.037 0.138 0.000 0.738 107 A CB 0.247 19.443 19.000 0.326 0.000 1.263 107 A HN 2.698 nan 8.150 nan 0.000 0.409 108 G N -0.644 108.128 108.800 -0.047 0.000 2.212 108 G HA2 0.240 4.200 3.960 0.000 0.000 0.255 108 G HA3 0.240 4.200 3.960 0.000 0.000 0.255 108 G C -0.135 174.645 174.900 -0.200 0.000 1.062 108 G CA 0.447 45.486 45.100 -0.101 0.000 0.815 108 G HN 1.949 nan 8.290 nan 0.000 0.497 109 V N -0.794 118.979 119.914 -0.235 0.000 3.077 109 V HA 0.672 4.792 4.120 0.000 0.000 0.299 109 V C 0.743 176.692 176.094 -0.242 0.000 1.276 109 V CA -0.235 61.903 62.300 -0.270 0.000 0.993 109 V CB 1.874 33.424 31.823 -0.455 0.000 1.076 109 V HN 0.947 nan 8.190 nan 0.000 0.434 110 T N 1.151 115.602 114.554 -0.171 0.000 2.923 110 T HA -0.043 4.307 4.350 0.000 0.000 0.304 110 T C 1.258 175.806 174.700 -0.253 0.000 1.044 110 T CA 1.218 63.225 62.100 -0.155 0.000 1.141 110 T CB 0.484 69.306 68.868 -0.077 0.000 1.023 110 T HN 0.987 nan 8.240 nan 0.000 0.533 111 E N 2.505 122.536 120.200 -0.282 0.000 2.130 111 E HA -0.275 4.075 4.350 0.000 0.000 0.196 111 E C 1.766 178.256 176.600 -0.183 0.000 0.998 111 E CA 2.037 58.198 56.400 -0.397 0.000 0.806 111 E CB -0.122 29.549 29.700 -0.049 0.000 0.738 111 E HN 0.973 nan 8.360 nan 0.000 0.459 112 E N 0.116 120.265 120.200 -0.084 0.000 2.153 112 E HA -0.236 4.114 4.350 0.000 0.000 0.194 112 E C 2.097 178.671 176.600 -0.042 0.000 0.988 112 E CA 1.292 57.675 56.400 -0.028 0.000 0.811 112 E CB -0.122 29.578 29.700 0.001 0.000 0.746 112 E HN 0.349 nan 8.360 nan 0.000 0.466 113 Q N -0.118 119.635 119.800 -0.079 0.000 2.137 113 Q HA 0.084 4.424 4.340 0.000 0.000 0.198 113 Q C 2.011 177.904 176.000 -0.180 0.000 0.960 113 Q CA 0.963 56.712 55.803 -0.089 0.000 0.847 113 Q CB 0.032 28.760 28.738 -0.018 0.000 0.915 113 Q HN 0.458 nan 8.270 nan 0.000 0.448 114 A N 0.062 122.778 122.820 -0.173 0.000 2.239 114 A HA -0.058 4.262 4.320 0.000 0.000 0.209 114 A C 1.631 179.191 177.584 -0.039 0.000 1.171 114 A CA 0.576 52.550 52.037 -0.106 0.000 0.768 114 A CB -0.105 18.744 19.000 -0.252 0.000 0.790 114 A HN 0.204 nan 8.150 nan 0.000 0.478 115 M N -1.315 118.252 119.600 -0.055 0.000 2.240 115 M HA 0.057 4.537 4.480 0.000 0.000 0.257 115 M C 1.754 178.048 176.300 -0.010 0.000 1.107 115 M CA 1.261 56.567 55.300 0.010 0.000 1.169 115 M CB -1.322 31.295 32.600 0.029 0.000 1.307 115 M HN 0.386 nan 8.290 nan 0.000 0.447 116 E N 0.607 120.790 120.200 -0.028 0.000 2.516 116 E HA 0.103 4.453 4.350 0.000 0.000 0.199 116 E C 1.359 177.939 176.600 -0.033 0.000 1.069 116 E CA 0.609 57.040 56.400 0.052 0.000 0.876 116 E CB -0.118 29.718 29.700 0.227 0.000 0.843 116 E HN 0.388 nan 8.360 nan 0.000 0.530 117 A N -0.652 122.023 122.820 -0.242 0.000 2.014 117 A HA 0.151 4.471 4.320 0.000 0.000 0.210 117 A C 1.757 179.292 177.584 -0.082 0.000 1.188 117 A CA 0.216 52.102 52.037 -0.252 0.000 0.731 117 A CB 0.104 18.967 19.000 -0.228 0.000 0.858 117 A HN 0.300 nan 8.150 nan 0.000 0.464 118 L N -1.600 119.605 121.223 -0.031 0.000 2.463 118 L HA 0.185 4.525 4.340 0.000 0.000 0.219 118 L C 2.449 179.295 176.870 -0.040 0.000 1.088 118 L CA 0.314 55.141 54.840 -0.022 0.000 0.849 118 L CB -0.325 41.763 42.059 0.049 0.000 1.012 118 L HN 0.367 nan 8.230 nan 0.000 0.468 119 R N 0.683 121.172 120.500 -0.017 0.000 2.148 119 R HA -0.100 4.240 4.340 0.000 0.000 0.227 119 R C 2.174 178.453 176.300 -0.036 0.000 1.103 119 R CA 0.875 56.955 56.100 -0.033 0.000 0.983 119 R CB 0.181 30.489 30.300 0.014 0.000 0.874 119 R HN 0.193 nan 8.270 nan 0.000 0.451 120 I N 0.740 121.326 120.570 0.027 0.000 2.133 120 I HA -0.185 3.985 4.170 0.000 0.000 0.238 120 I C 2.482 178.602 176.117 0.004 0.000 1.074 120 I CA 1.456 62.806 61.300 0.083 0.000 1.342 120 I CB -1.487 36.546 38.000 0.054 0.000 1.053 120 I HN 0.183 nan 8.210 nan 0.000 0.404 121 A N 1.016 123.776 122.820 -0.101 0.000 1.958 121 A HA -0.207 4.113 4.320 0.000 0.000 0.221 121 A C 2.485 179.986 177.584 -0.139 0.000 1.178 121 A CA 2.091 54.017 52.037 -0.186 0.000 0.642 121 A CB -1.479 17.291 19.000 -0.383 0.000 0.816 121 A HN 0.475 nan 8.150 nan 0.000 0.453 122 G N -1.269 107.441 108.800 -0.149 0.000 2.503 122 G HA2 -0.333 3.627 3.960 0.000 0.000 0.221 122 G HA3 -0.333 3.627 3.960 0.000 0.000 0.221 122 G C 1.506 176.296 174.900 -0.185 0.000 1.131 122 G CA 1.306 46.297 45.100 -0.181 0.000 0.756 122 G HN 0.715 nan 8.290 nan 0.000 0.572 123 H N 0.690 119.738 119.070 -0.035 0.000 2.333 123 H HA 0.051 4.607 4.556 0.000 0.000 0.302 123 H C 2.238 177.548 175.328 -0.030 0.000 1.075 123 H CA 1.190 57.222 56.048 -0.026 0.000 1.348 123 H CB 0.023 29.771 29.762 -0.023 0.000 1.393 123 H HN 0.218 nan 8.280 nan 0.000 0.509 124 K N 1.063 121.510 120.400 0.078 0.000 2.585 124 K HA 0.033 4.353 4.320 0.000 0.000 0.194 124 K C 0.545 177.149 176.600 0.006 0.000 1.037 124 K CA 0.289 56.589 56.287 0.023 0.000 0.964 124 K CB -0.200 32.289 32.500 -0.019 0.000 0.787 124 K HN 0.242 nan 8.250 nan 0.000 0.488 125 L N 1.886 123.109 121.223 0.000 0.000 2.334 125 L HA 0.211 4.551 4.340 0.000 0.000 0.276 125 L C -1.303 175.572 176.870 0.010 0.000 1.014 125 L CA -1.928 52.915 54.840 0.005 0.000 0.815 125 L CB 1.988 44.044 42.059 -0.005 0.000 1.268 125 L HN -0.195 nan 8.230 nan 0.000 0.428 126 P HA -0.061 nan 4.420 nan 0.000 0.234 126 P C -0.003 177.294 177.300 -0.004 0.000 1.167 126 P CA 1.036 64.138 63.100 0.004 0.000 0.763 126 P CB 0.195 31.895 31.700 -0.000 0.000 0.835 127 I N -4.365 116.203 120.570 -0.004 0.000 3.294 127 I HA 0.534 4.704 4.170 0.000 0.000 0.311 127 I C -0.787 175.320 176.117 -0.017 0.000 1.111 127 I CA -1.876 59.417 61.300 -0.011 0.000 0.976 127 I CB 2.219 40.214 38.000 -0.008 0.000 1.260 127 I HN -0.443 nan 8.210 nan 0.000 0.474 128 K N 1.845 122.234 120.400 -0.018 0.000 2.249 128 K HA 0.425 4.745 4.320 0.000 0.000 0.280 128 K C -0.308 176.280 176.600 -0.020 0.000 1.033 128 K CA -0.376 55.895 56.287 -0.026 0.000 0.946 128 K CB 1.314 33.802 32.500 -0.019 0.000 1.005 128 K HN 0.810 nan 8.250 nan 0.000 0.469 129 T N -0.418 114.117 114.554 -0.032 0.000 2.905 129 T HA 0.543 4.893 4.350 0.000 0.000 0.283 129 T C -0.755 173.941 174.700 -0.007 0.000 1.031 129 T CA -1.012 61.080 62.100 -0.013 0.000 1.002 129 T CB 1.816 70.672 68.868 -0.021 0.000 1.200 129 T HN 0.511 nan 8.240 nan 0.000 0.560 130 K N 0.540 120.950 120.400 0.016 0.000 2.557 130 K HA 0.507 4.827 4.320 0.000 0.000 0.257 130 K C -1.160 175.471 176.600 0.052 0.000 0.933 130 K CA -0.906 55.397 56.287 0.027 0.000 0.820 130 K CB 1.715 34.233 32.500 0.031 0.000 1.330 130 K HN 0.793 nan 8.250 nan 0.000 0.432 131 I N 1.142 121.746 120.570 0.056 0.000 3.210 131 I HA 0.742 4.912 4.170 0.000 0.000 0.316 131 I C -0.135 176.026 176.117 0.074 0.000 1.067 131 I CA -1.165 60.185 61.300 0.083 0.000 1.047 131 I CB 1.414 39.472 38.000 0.096 0.000 1.352 131 I HN 0.444 nan 8.210 nan 0.000 0.565 132 V N -1.233 118.721 119.914 0.066 0.000 3.045 132 V HA 0.402 4.522 4.120 0.000 0.000 0.261 132 V C -0.725 175.284 176.094 -0.141 0.000 1.836 132 V CA -1.259 61.033 62.300 -0.013 0.000 0.950 132 V CB 1.213 33.068 31.823 0.053 0.000 1.363 132 V HN 0.872 nan 8.190 nan 0.000 0.454 133 R N 0.211 120.516 120.500 -0.324 0.000 2.523 133 R HA 0.614 4.954 4.340 0.000 0.000 0.223 133 R C 0.333 176.395 176.300 -0.395 0.000 1.280 133 R CA -0.756 55.037 56.100 -0.512 0.000 1.047 133 R CB 0.486 30.443 30.300 -0.571 0.000 1.650 133 R HN 0.730 nan 8.270 nan 0.000 0.545 134 R N 1.734 122.027 120.500 -0.344 0.000 2.752 134 R HA 0.005 4.345 4.340 0.000 0.000 0.279 134 R C 0.398 176.446 176.300 -0.420 0.000 1.212 134 R CA -0.115 55.804 56.100 -0.300 0.000 1.169 134 R CB -0.325 29.920 30.300 -0.091 0.000 1.286 134 R HN 0.663 nan 8.270 nan 0.000 0.564 135 D N 1.507 121.586 120.400 -0.535 0.000 2.095 135 D HA -0.260 4.380 4.640 0.000 0.000 0.264 135 D C 1.424 177.536 176.300 -0.314 0.000 1.305 135 D CA 1.493 55.264 54.000 -0.381 0.000 1.096 135 D CB -0.273 40.321 40.800 -0.344 0.000 1.843 135 D HN 0.133 nan 8.370 nan 0.000 0.618 136 A N -0.641 122.004 122.820 -0.292 0.000 2.119 136 A HA -0.035 4.285 4.320 0.000 0.000 0.217 136 A C 2.266 179.861 177.584 0.018 0.000 1.153 136 A CA 0.564 52.539 52.037 -0.104 0.000 0.692 136 A CB -1.092 17.888 19.000 -0.033 0.000 0.799 136 A HN 0.529 nan 8.150 nan 0.000 0.458 137 Y N 0.869 121.141 120.300 -0.047 0.000 1.940 137 Y HA -0.259 4.291 4.550 -0.000 0.000 0.250 137 Y C 0.338 176.142 175.900 -0.161 0.000 1.132 137 Y CA 0.651 58.697 58.100 -0.090 0.000 1.079 137 Y CB -0.827 37.611 38.460 -0.036 0.000 0.940 137 Y HN 0.326 nan 8.280 nan 0.000 0.490 138 D N 1.475 121.906 120.400 0.052 0.000 3.898 138 D HA -0.182 4.458 4.640 0.000 0.000 0.217 138 D C -0.778 175.461 176.300 -0.103 0.000 1.023 138 D CA 0.774 54.750 54.000 -0.040 0.000 1.163 138 D CB -0.398 40.374 40.800 -0.046 0.000 0.753 138 D HN 0.350 nan 8.370 nan 0.000 0.386 139 E N 0.853 120.969 120.200 -0.139 0.000 2.121 139 E HA 0.609 4.959 4.350 0.000 0.000 0.255 139 E C -0.839 175.699 176.600 -0.103 0.000 0.906 139 E CA -0.631 55.668 56.400 -0.168 0.000 0.745 139 E CB 1.028 30.570 29.700 -0.263 0.000 1.155 139 E HN 0.517 nan 8.360 nan 0.000 0.424 140 A N 4.350 127.122 122.820 -0.080 0.000 2.495 140 A HA 0.269 4.589 4.320 0.000 0.000 0.297 140 A C -0.444 177.112 177.584 -0.048 0.000 1.036 140 A CA -0.972 51.030 52.037 -0.058 0.000 0.982 140 A CB 0.612 19.581 19.000 -0.052 0.000 1.476 140 A HN 0.298 nan 8.150 nan 0.000 0.393 141 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.784 55.803 -0.032 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