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 3kiu_1_l DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.867 113.687 114.554 -0.001 0.000 2.663 6 T HA 0.092 4.442 4.350 -0.000 0.000 0.325 6 T C 1.171 175.870 174.700 -0.001 0.000 1.059 6 T CA -0.077 62.023 62.100 -0.001 0.000 1.039 6 T CB 0.680 69.547 68.868 -0.001 0.000 0.996 6 T HN 0.343 nan 8.240 nan 0.000 0.539 7 I N 1.047 121.617 120.570 -0.001 0.000 2.286 7 I HA -0.053 4.117 4.170 -0.000 0.000 0.245 7 I C 2.385 178.502 176.117 -0.001 0.000 1.104 7 I CA 1.154 62.454 61.300 -0.001 0.000 1.397 7 I CB -1.032 36.967 38.000 -0.001 0.000 1.072 7 I HN 0.812 nan 8.210 nan 0.000 0.417 8 N N 0.508 119.207 118.700 -0.001 0.000 2.061 8 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 8 N C 1.835 177.344 175.510 -0.001 0.000 1.030 8 N CA 1.880 54.930 53.050 -0.001 0.000 0.856 8 N CB -0.139 38.347 38.487 -0.001 0.000 1.023 8 N HN 0.553 nan 8.380 nan 0.000 0.424 9 Q N 0.376 120.175 119.800 -0.001 0.000 2.014 9 Q HA -0.142 4.198 4.340 -0.000 0.000 0.207 9 Q C 2.445 178.445 176.000 -0.001 0.000 0.993 9 Q CA 1.509 57.311 55.803 -0.001 0.000 0.850 9 Q CB -0.293 28.445 28.738 -0.001 0.000 0.916 9 Q HN 0.376 nan 8.270 nan 0.000 0.417 10 L N 0.178 121.400 121.223 -0.001 0.000 2.089 10 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 10 L C 2.384 179.253 176.870 -0.001 0.000 1.079 10 L CA 1.028 55.867 54.840 -0.001 0.000 0.758 10 L CB -0.573 41.485 42.059 -0.001 0.000 0.891 10 L HN 0.128 nan 8.230 nan 0.000 0.433 11 V N -0.723 119.190 119.914 -0.001 0.000 2.237 11 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 11 V C 2.528 178.622 176.094 -0.001 0.000 1.046 11 V CA 1.753 64.053 62.300 -0.001 0.000 1.007 11 V CB -0.602 31.221 31.823 -0.001 0.000 0.638 11 V HN 0.379 nan 8.190 nan 0.000 0.445 12 R N 0.073 120.573 120.500 -0.001 0.000 2.107 12 R HA -0.167 4.173 4.340 -0.000 0.000 0.223 12 R C 2.481 178.780 176.300 -0.001 0.000 1.138 12 R CA 1.776 57.876 56.100 -0.000 0.000 0.900 12 R CB -0.499 29.800 30.300 -0.000 0.000 0.814 12 R HN 0.234 nan 8.270 nan 0.000 0.437 13 K N -0.366 120.034 120.400 -0.001 0.000 2.044 13 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 13 K C 0.576 177.176 176.600 -0.001 0.000 1.049 13 K CA 1.388 57.675 56.287 -0.001 0.000 0.927 13 K CB -0.615 31.885 32.500 -0.001 0.000 0.713 13 K HN 0.582 nan 8.250 nan 0.000 0.443 14 G N -0.344 108.456 108.800 -0.001 0.000 2.758 14 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 14 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 14 G C -1.227 173.672 174.900 -0.001 0.000 1.389 14 G CA -0.589 44.510 45.100 -0.001 0.000 0.845 14 G HN 0.103 nan 8.290 nan 0.000 0.572 15 R N 0.954 121.453 120.500 -0.001 0.000 2.235 15 R HA 0.219 4.559 4.340 -0.000 0.000 0.338 15 R C 0.825 177.124 176.300 -0.002 0.000 1.087 15 R CA -0.410 55.689 56.100 -0.002 0.000 0.948 15 R CB 0.744 31.043 30.300 -0.002 0.000 1.099 15 R HN 0.743 nan 8.270 nan 0.000 0.483 16 E N 3.486 123.685 120.200 -0.002 0.000 2.493 16 E HA -0.086 4.264 4.350 -0.000 0.000 0.255 16 E C 0.331 176.929 176.600 -0.002 0.000 0.999 16 E CA 0.161 56.560 56.400 -0.002 0.000 0.934 16 E CB 0.608 30.307 29.700 -0.002 0.000 0.940 16 E HN 0.130 nan 8.360 nan 0.000 0.473 17 K N 2.398 122.797 120.400 -0.002 0.000 3.040 17 K HA 0.067 4.387 4.320 -0.000 0.000 0.353 17 K C 0.638 177.236 176.600 -0.003 0.000 1.045 17 K CA 0.688 56.973 56.287 -0.003 0.000 1.127 17 K CB -0.120 32.378 32.500 -0.003 0.000 1.003 17 K HN 0.485 nan 8.250 nan 0.000 0.438 18 V N -3.092 116.820 119.914 -0.004 0.000 3.247 18 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 18 V C -1.120 174.972 176.094 -0.004 0.000 1.409 18 V CA -0.873 61.425 62.300 -0.004 0.000 1.013 18 V CB 1.826 33.646 31.823 -0.005 0.000 1.118 18 V HN 0.750 nan 8.190 nan 0.000 0.480 19 R N 0.994 121.491 120.500 -0.005 0.000 5.208 19 R HA 0.241 4.581 4.340 -0.000 0.000 0.288 19 R C -1.619 174.677 176.300 -0.007 0.000 0.911 19 R CA -0.473 55.624 56.100 -0.005 0.000 1.439 19 R CB 0.777 31.075 30.300 -0.003 0.000 1.266 19 R HN 1.072 nan 8.270 nan 0.000 0.620 20 K N 3.829 124.224 120.400 -0.009 0.000 2.098 20 K HA 0.392 4.712 4.320 -0.000 0.000 0.261 20 K C -0.951 175.642 176.600 -0.011 0.000 0.987 20 K CA -0.589 55.691 56.287 -0.012 0.000 0.916 20 K CB 1.736 34.227 32.500 -0.016 0.000 1.039 20 K HN 0.406 nan 8.250 nan 0.000 0.455 21 K N 1.108 121.501 120.400 -0.013 0.000 2.211 21 K HA 0.085 4.405 4.320 -0.000 0.000 0.275 21 K C -0.250 176.339 176.600 -0.019 0.000 1.024 21 K CA -0.500 55.780 56.287 -0.010 0.000 0.887 21 K CB 1.507 34.003 32.500 -0.007 0.000 1.084 21 K HN 0.636 nan 8.250 nan 0.000 0.463 22 S N 3.117 118.806 115.700 -0.018 0.000 2.560 22 S HA -0.015 4.455 4.470 -0.000 0.000 0.323 22 S C 0.692 175.268 174.600 -0.041 0.000 1.191 22 S CA -0.189 57.992 58.200 -0.031 0.000 1.231 22 S CB -0.128 63.056 63.200 -0.027 0.000 1.224 22 S HN 0.460 nan 8.310 nan 0.000 0.545 23 K N 2.852 123.217 120.400 -0.058 0.000 2.642 23 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 23 K C -0.327 176.198 176.600 -0.125 0.000 1.039 23 K CA 0.383 56.623 56.287 -0.078 0.000 0.947 23 K CB -0.168 32.281 32.500 -0.086 0.000 0.784 23 K HN 0.435 nan 8.250 nan 0.000 0.491 24 V N 1.851 121.697 119.914 -0.113 0.000 2.795 24 V HA 0.060 4.180 4.120 -0.000 0.000 0.272 24 V C -2.568 173.505 176.094 -0.034 0.000 1.130 24 V CA -1.176 61.027 62.300 -0.162 0.000 0.931 24 V CB 2.179 33.810 31.823 -0.321 0.000 1.062 24 V HN 0.038 nan 8.190 nan 0.000 0.476 25 P HA 0.196 nan 4.420 nan 0.000 0.237 25 P C 0.649 177.949 177.300 -0.001 0.000 1.788 25 P CA -0.089 63.006 63.100 -0.009 0.000 1.061 25 P CB 0.906 32.590 31.700 -0.026 0.000 1.967 26 A N 3.796 126.658 122.820 0.070 0.000 2.276 26 A HA 0.068 4.388 4.320 -0.000 0.000 0.205 26 A C 0.619 178.171 177.584 -0.052 0.000 1.234 26 A CA 0.070 52.175 52.037 0.114 0.000 0.797 26 A CB -0.846 18.192 19.000 0.063 0.000 0.769 26 A HN 0.436 nan 8.150 nan 0.000 0.491 27 L N -1.523 119.600 121.223 -0.166 0.000 2.883 27 L HA -0.191 4.149 4.340 -0.000 0.000 0.559 27 L C 0.831 177.641 176.870 -0.101 0.000 1.001 27 L CA 1.265 55.971 54.840 -0.223 0.000 1.291 27 L CB -2.489 39.410 42.059 -0.267 0.000 1.557 27 L HN 0.783 nan 8.230 nan 0.000 0.761 28 K N 1.721 122.076 120.400 -0.075 0.000 3.274 28 K HA -0.219 4.101 4.320 -0.000 0.000 0.300 28 K C 1.117 177.691 176.600 -0.044 0.000 1.230 28 K CA 1.796 58.059 56.287 -0.040 0.000 0.884 28 K CB -1.187 31.298 32.500 -0.024 0.000 1.242 28 K HN 2.094 nan 8.250 nan 0.000 0.467 29 G N -0.356 108.411 108.800 -0.055 0.000 2.380 29 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.298 29 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.298 29 G C 0.303 175.156 174.900 -0.077 0.000 0.989 29 G CA 1.291 46.355 45.100 -0.060 0.000 0.836 29 G HN 0.984 nan 8.290 nan 0.000 0.511 30 A N -0.212 122.566 122.820 -0.071 0.000 2.406 30 A HA 0.657 4.977 4.320 -0.000 0.000 0.243 30 A C 0.198 177.677 177.584 -0.176 0.000 1.082 30 A CA -0.175 51.813 52.037 -0.083 0.000 0.786 30 A CB 0.351 19.330 19.000 -0.034 0.000 1.029 30 A HN 0.171 nan 8.150 nan 0.000 0.495 31 P HA -0.143 nan 4.420 nan 0.000 0.214 31 P C -0.092 176.612 177.300 -0.993 0.000 1.172 31 P CA 1.670 64.362 63.100 -0.681 0.000 0.925 31 P CB -0.051 31.312 31.700 -0.562 0.000 0.793 32 F N -3.997 115.969 119.950 0.026 0.000 2.922 32 F HA 0.666 5.193 4.527 -0.000 0.000 0.345 32 F C 0.249 176.068 175.800 0.032 0.000 1.209 32 F CA -1.019 57.001 58.000 0.033 0.000 1.018 32 F CB 0.935 39.947 39.000 0.019 0.000 1.472 32 F HN -0.475 nan 8.300 nan 0.000 0.521 33 R N 0.271 120.932 120.500 0.269 0.000 2.594 33 R HA 0.439 4.779 4.340 -0.000 0.000 0.265 33 R C -1.419 174.973 176.300 0.155 0.000 1.070 33 R CA -0.810 55.385 56.100 0.157 0.000 0.909 33 R CB 2.120 32.462 30.300 0.071 0.000 1.243 33 R HN 0.749 nan 8.270 nan 0.000 0.455 34 R N 1.560 122.159 120.500 0.165 0.000 2.531 34 R HA 0.685 5.025 4.340 -0.000 0.000 0.273 34 R C -0.748 175.619 176.300 0.113 0.000 1.070 34 R CA 0.246 56.468 56.100 0.202 0.000 1.112 34 R CB 1.176 31.595 30.300 0.198 0.000 1.049 34 R HN 0.757 nan 8.270 nan 0.000 0.508 35 G N 0.870 109.738 108.800 0.113 0.000 2.576 35 G HA2 0.433 4.393 3.960 -0.000 0.000 0.290 35 G HA3 0.433 4.393 3.960 -0.000 0.000 0.290 35 G C -1.899 173.042 174.900 0.069 0.000 1.442 35 G CA -0.637 44.502 45.100 0.065 0.000 0.792 35 G HN 0.499 nan 8.290 nan 0.000 0.491 36 V N -0.324 119.620 119.914 0.050 0.000 2.628 36 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 36 V C 0.254 176.370 176.094 0.036 0.000 1.045 36 V CA -0.731 61.602 62.300 0.055 0.000 0.905 36 V CB 1.720 33.583 31.823 0.065 0.000 0.997 36 V HN 1.004 nan 8.190 nan 0.000 0.436 37 C N 2.697 122.013 119.300 0.027 0.000 2.648 37 C HA 0.246 4.706 4.460 -0.000 0.000 0.419 37 C C 1.930 176.892 174.990 -0.047 0.000 1.352 37 C CA 0.394 59.410 59.018 -0.004 0.000 1.816 37 C CB 0.152 27.888 27.740 -0.007 0.000 2.598 37 C HN 1.073 nan 8.230 nan 0.000 0.598 38 T N 1.713 116.243 114.554 -0.039 0.000 3.046 38 T HA 0.181 4.531 4.350 -0.000 0.000 0.242 38 T C 0.325 174.979 174.700 -0.075 0.000 1.018 38 T CA 0.834 62.900 62.100 -0.058 0.000 1.131 38 T CB 0.240 69.097 68.868 -0.018 0.000 0.904 38 T HN 0.541 nan 8.240 nan 0.000 0.459 39 V N 1.158 121.048 119.914 -0.041 0.000 3.049 39 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 39 V C -1.256 174.835 176.094 -0.004 0.000 1.148 39 V CA -0.971 61.312 62.300 -0.028 0.000 0.990 39 V CB 2.341 34.158 31.823 -0.010 0.000 1.039 39 V HN -0.022 nan 8.190 nan 0.000 0.430 40 V N 3.673 123.592 119.914 0.008 0.000 2.482 40 V HA 0.681 4.801 4.120 -0.000 0.000 0.295 40 V C -0.154 175.972 176.094 0.054 0.000 1.026 40 V CA -0.437 61.891 62.300 0.047 0.000 0.856 40 V CB 1.661 33.531 31.823 0.078 0.000 1.001 40 V HN 0.911 nan 8.190 nan 0.000 0.424 41 R N 2.011 122.544 120.500 0.054 0.000 2.846 41 R HA 0.656 4.996 4.340 -0.000 0.000 0.263 41 R C -0.993 175.339 176.300 0.053 0.000 1.080 41 R CA -0.464 55.666 56.100 0.050 0.000 0.961 41 R CB 2.408 32.729 30.300 0.036 0.000 1.231 41 R HN 0.646 nan 8.270 nan 0.000 0.465 42 T N 0.853 115.437 114.554 0.050 0.000 2.772 42 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 42 T C -0.651 174.075 174.700 0.044 0.000 0.994 42 T CA -0.535 61.595 62.100 0.050 0.000 0.951 42 T CB 0.401 69.298 68.868 0.048 0.000 0.933 42 T HN 0.375 nan 8.240 nan 0.000 0.447 43 V N 3.204 123.148 119.914 0.049 0.000 2.555 43 V HA 0.845 4.965 4.120 -0.000 0.000 0.302 43 V C 0.342 176.454 176.094 0.030 0.000 1.038 43 V CA -0.757 61.566 62.300 0.038 0.000 0.887 43 V CB 1.231 33.079 31.823 0.041 0.000 0.991 43 V HN 1.010 nan 8.190 nan 0.000 0.434 44 T N 3.164 117.731 114.554 0.020 0.000 2.901 44 T HA 0.506 4.856 4.350 -0.000 0.000 0.301 44 T C -2.086 172.617 174.700 0.004 0.000 1.012 44 T CA -0.911 61.197 62.100 0.013 0.000 1.135 44 T CB 0.547 69.421 68.868 0.011 0.000 0.936 44 T HN 0.748 nan 8.240 nan 0.000 0.539 45 P HA 0.180 nan 4.420 nan 0.000 0.272 45 P C 0.822 178.113 177.300 -0.015 0.000 1.248 45 P CA -0.642 62.448 63.100 -0.017 0.000 0.799 45 P CB 0.592 32.281 31.700 -0.017 0.000 0.997 46 K N 0.397 120.783 120.400 -0.023 0.000 2.401 46 K HA -0.054 4.266 4.320 -0.000 0.000 0.176 46 K C 1.636 178.228 176.600 -0.013 0.000 1.109 46 K CA 0.582 56.858 56.287 -0.018 0.000 1.146 46 K CB -0.305 32.180 32.500 -0.025 0.000 1.600 46 K HN 0.176 nan 8.250 nan 0.000 0.474 47 K N 0.436 120.828 120.400 -0.014 0.000 2.074 47 K HA 0.039 4.359 4.320 -0.000 0.000 0.214 47 K C -1.213 175.382 176.600 -0.008 0.000 1.029 47 K CA 1.129 57.410 56.287 -0.010 0.000 0.966 47 K CB -1.308 31.186 32.500 -0.010 0.000 0.945 47 K HN 0.321 nan 8.250 nan 0.000 0.453 48 P HA 0.018 nan 4.420 nan 0.000 0.252 48 P C -1.009 176.288 177.300 -0.006 0.000 1.265 48 P CA 0.477 63.573 63.100 -0.006 0.000 0.775 48 P CB -0.360 31.336 31.700 -0.006 0.000 1.128 49 N N -0.400 118.295 118.700 -0.008 0.000 2.321 49 N HA 0.355 5.095 4.740 -0.000 0.000 0.299 49 N C -1.056 174.451 175.510 -0.005 0.000 1.048 49 N CA -0.535 52.511 53.050 -0.007 0.000 0.836 49 N CB 1.533 40.011 38.487 -0.014 0.000 1.269 49 N HN -0.161 nan 8.380 nan 0.000 0.486 50 S N 1.096 116.796 115.700 -0.000 0.000 2.521 50 S HA 0.906 5.376 4.470 -0.000 0.000 0.295 50 S C -0.908 173.697 174.600 0.008 0.000 1.098 50 S CA -0.144 58.058 58.200 0.003 0.000 0.999 50 S CB 1.285 64.488 63.200 0.005 0.000 1.034 50 S HN 0.804 nan 8.310 nan 0.000 0.483 51 A N 3.375 126.202 122.820 0.011 0.000 4.887 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.228 51 A C -2.152 175.446 177.584 0.023 0.000 0.933 51 A CA -0.606 51.442 52.037 0.018 0.000 0.598 51 A CB 0.054 19.067 19.000 0.020 0.000 1.909 51 A HN 0.883 nan 8.150 nan 0.000 0.946 52 L N 0.486 121.729 121.223 0.034 0.000 2.420 52 L HA 0.319 4.659 4.340 -0.000 0.000 0.260 52 L C -0.673 176.233 176.870 0.061 0.000 1.508 52 L CA -0.699 54.166 54.840 0.041 0.000 0.835 52 L CB 1.214 43.296 42.059 0.038 0.000 1.018 52 L HN 0.601 nan 8.230 nan 0.000 0.520 53 R N 1.165 121.709 120.500 0.074 0.000 2.570 53 R HA 0.149 4.489 4.340 -0.000 0.000 0.277 53 R C -0.195 176.197 176.300 0.153 0.000 1.039 53 R CA 0.041 56.234 56.100 0.155 0.000 1.065 53 R CB 0.152 30.523 30.300 0.118 0.000 0.964 53 R HN 0.071 nan 8.270 nan 0.000 0.428 54 K N 2.311 122.788 120.400 0.127 0.000 2.262 54 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 54 K C -0.510 176.031 176.600 -0.099 0.000 1.066 54 K CA -0.352 55.894 56.287 -0.068 0.000 0.901 54 K CB 0.823 33.131 32.500 -0.320 0.000 1.089 54 K HN 0.452 nan 8.250 nan 0.000 0.476 55 V N -0.912 118.997 119.914 -0.008 0.000 3.156 55 V HA 0.991 5.111 4.120 -0.000 0.000 0.311 55 V C -0.871 175.229 176.094 0.011 0.000 1.208 55 V CA -1.434 60.884 62.300 0.031 0.000 1.063 55 V CB 1.969 33.872 31.823 0.133 0.000 1.098 55 V HN 0.589 nan 8.190 nan 0.000 0.452 56 A N 0.592 123.429 122.820 0.029 0.000 2.513 56 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 56 A C -0.910 176.692 177.584 0.031 0.000 1.052 56 A CA -0.809 51.243 52.037 0.026 0.000 0.714 56 A CB 1.424 20.435 19.000 0.019 0.000 1.279 56 A HN 0.854 nan 8.150 nan 0.000 0.397 57 K N 1.005 121.418 120.400 0.022 0.000 2.276 57 K HA 0.548 4.868 4.320 -0.000 0.000 0.283 57 K C -0.666 175.937 176.600 0.006 0.000 1.044 57 K CA -0.165 56.132 56.287 0.018 0.000 0.944 57 K CB 1.551 34.060 32.500 0.015 0.000 1.012 57 K HN 0.388 nan 8.250 nan 0.000 0.472 58 V N 3.064 122.977 119.914 -0.002 0.000 2.628 58 V HA 0.344 4.464 4.120 -0.000 0.000 0.306 58 V C -0.513 175.580 176.094 -0.002 0.000 1.045 58 V CA -0.921 61.377 62.300 -0.004 0.000 0.905 58 V CB 1.756 33.572 31.823 -0.012 0.000 0.997 58 V HN 0.588 nan 8.190 nan 0.000 0.436 59 R N 4.911 125.419 120.500 0.014 0.000 2.204 59 R HA 0.423 4.763 4.340 -0.000 0.000 0.341 59 R C -0.788 175.529 176.300 0.029 0.000 1.035 59 R CA -0.272 55.843 56.100 0.025 0.000 0.887 59 R CB -0.143 30.175 30.300 0.030 0.000 1.114 59 R HN 0.538 nan 8.270 nan 0.000 0.473 60 L N 3.116 124.359 121.223 0.033 0.000 2.466 60 L HA 0.172 4.512 4.340 -0.000 0.000 0.257 60 L C 1.764 178.664 176.870 0.048 0.000 1.189 60 L CA 0.443 55.302 54.840 0.031 0.000 0.813 60 L CB 0.895 42.963 42.059 0.015 0.000 1.118 60 L HN 0.924 nan 8.230 nan 0.000 0.471 61 T N -2.795 111.785 114.554 0.044 0.000 2.821 61 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 61 T C 1.194 175.928 174.700 0.057 0.000 1.046 61 T CA 1.054 63.180 62.100 0.044 0.000 1.139 61 T CB -0.373 68.520 68.868 0.041 0.000 0.871 61 T HN 0.590 nan 8.240 nan 0.000 0.454 62 S N 1.014 116.753 115.700 0.065 0.000 3.033 62 S HA 0.464 4.934 4.470 -0.000 0.000 0.258 62 S C 1.855 176.594 174.600 0.232 0.000 1.207 62 S CA -0.071 58.193 58.200 0.107 0.000 1.248 62 S CB -1.176 62.044 63.200 0.033 0.000 0.932 62 S HN 1.039 nan 8.310 nan 0.000 0.472 63 G N 0.385 109.274 108.800 0.147 0.000 2.494 63 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.252 63 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.252 63 G C 0.069 175.039 174.900 0.116 0.000 1.025 63 G CA 0.757 45.924 45.100 0.113 0.000 0.638 63 G HN 0.616 nan 8.290 nan 0.000 0.544 64 Y N 0.966 121.256 120.300 -0.016 0.000 2.379 64 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 64 Y C 0.919 176.793 175.900 -0.043 0.000 1.238 64 Y CA 0.026 58.109 58.100 -0.028 0.000 1.405 64 Y CB 0.755 39.189 38.460 -0.042 0.000 1.310 64 Y HN 0.259 nan 8.280 nan 0.000 0.569 65 E N 2.428 122.688 120.200 0.102 0.000 2.279 65 E HA 0.560 4.910 4.350 -0.000 0.000 0.252 65 E C -1.912 174.707 176.600 0.031 0.000 0.894 65 E CA -0.580 55.844 56.400 0.040 0.000 0.785 65 E CB 0.769 30.479 29.700 0.017 0.000 1.237 65 E HN 0.476 nan 8.360 nan 0.000 0.418 66 V N 0.636 120.539 119.914 -0.018 0.000 3.001 66 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 66 V C 0.244 176.327 176.094 -0.017 0.000 1.099 66 V CA -0.981 61.301 62.300 -0.029 0.000 0.989 66 V CB 1.370 33.094 31.823 -0.164 0.000 1.040 66 V HN 0.648 nan 8.190 nan 0.000 0.434 67 T N 0.244 114.832 114.554 0.057 0.000 2.907 67 T HA 0.781 5.131 4.350 -0.000 0.000 0.298 67 T C -0.016 174.768 174.700 0.141 0.000 1.017 67 T CA 0.197 62.348 62.100 0.086 0.000 1.118 67 T CB 1.170 70.099 68.868 0.101 0.000 0.948 67 T HN 1.821 nan 8.240 nan 0.000 0.531 68 A N 2.271 125.170 122.820 0.132 0.000 2.435 68 A HA 0.639 4.959 4.320 -0.000 0.000 0.304 68 A C -1.304 176.407 177.584 0.211 0.000 1.064 68 A CA -0.988 51.164 52.037 0.193 0.000 0.727 68 A CB 1.238 20.314 19.000 0.127 0.000 1.284 68 A HN 0.868 nan 8.150 nan 0.000 0.415 69 Y N 1.536 121.928 120.300 0.155 0.000 2.335 69 Y HA 0.671 5.221 4.550 -0.000 0.000 0.323 69 Y C -0.354 175.539 175.900 -0.010 0.000 1.224 69 Y CA -1.014 57.149 58.100 0.105 0.000 1.241 69 Y CB 0.904 39.515 38.460 0.253 0.000 1.235 69 Y HN 0.503 nan 8.280 nan 0.000 0.492 70 I N 8.008 127.951 120.570 -1.044 0.000 2.405 70 I HA 0.321 4.491 4.170 -0.000 0.000 0.280 70 I C -2.388 172.964 176.117 -1.275 0.000 1.027 70 I CA -2.054 58.702 61.300 -0.906 0.000 1.161 70 I CB 1.153 38.748 38.000 -0.676 0.000 1.300 70 I HN 0.470 nan 8.210 nan 0.000 0.463 71 P HA 0.225 nan 4.420 nan 0.000 0.274 71 P C 0.499 177.412 177.300 -0.645 0.000 1.264 71 P CA 0.424 63.052 63.100 -0.786 0.000 0.795 71 P CB 0.445 31.667 31.700 -0.797 0.000 1.064 72 G N -0.420 108.012 108.800 -0.613 0.000 2.796 72 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.226 72 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.226 72 G C -1.157 173.664 174.900 -0.131 0.000 1.381 72 G CA -0.591 44.307 45.100 -0.338 0.000 0.867 72 G HN 0.540 nan 8.290 nan 0.000 0.552 73 E N 0.579 120.762 120.200 -0.027 0.000 2.149 73 E HA 0.534 4.884 4.350 -0.000 0.000 0.255 73 E C 0.354 176.967 176.600 0.021 0.000 0.888 73 E CA 0.049 56.454 56.400 0.008 0.000 0.742 73 E CB 1.062 30.786 29.700 0.040 0.000 1.164 73 E HN 2.141 nan 8.360 nan 0.000 0.422 74 G N 3.472 112.299 108.800 0.045 0.000 3.209 74 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 74 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 74 G C -0.907 174.075 174.900 0.136 0.000 1.065 74 G CA -0.831 44.328 45.100 0.099 0.000 0.812 74 G HN 0.665 nan 8.290 nan 0.000 0.573 75 H N 0.562 119.592 119.070 -0.066 0.000 2.961 75 H HA 0.648 5.204 4.556 -0.000 0.000 0.371 75 H C 0.156 175.455 175.328 -0.050 0.000 1.190 75 H CA -1.077 54.927 56.048 -0.074 0.000 1.138 75 H CB 1.494 31.193 29.762 -0.105 0.000 1.816 75 H HN 0.595 nan 8.280 nan 0.000 0.551 76 N N 2.494 121.141 118.700 -0.089 0.000 2.451 76 N HA 0.121 4.861 4.740 -0.000 0.000 0.264 76 N C -0.763 174.684 175.510 -0.105 0.000 1.167 76 N CA -0.307 52.667 53.050 -0.127 0.000 0.898 76 N CB 0.099 38.555 38.487 -0.051 0.000 1.176 76 N HN 0.454 nan 8.380 nan 0.000 0.507 77 L N 1.031 122.168 121.223 -0.144 0.000 2.264 77 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 77 L C 0.623 177.465 176.870 -0.047 0.000 1.039 77 L CA -0.373 54.467 54.840 0.000 0.000 0.829 77 L CB 1.101 43.282 42.059 0.204 0.000 1.211 77 L HN 0.074 nan 8.230 nan 0.000 0.427 78 Q N 1.260 121.038 119.800 -0.036 0.000 2.547 78 Q HA 0.205 4.545 4.340 -0.000 0.000 0.181 78 Q C 0.699 176.669 176.000 -0.050 0.000 1.005 78 Q CA -0.898 54.880 55.803 -0.041 0.000 1.005 78 Q CB 1.141 29.863 28.738 -0.027 0.000 1.574 78 Q HN 0.463 nan 8.270 nan 0.000 0.499 79 E N 0.876 121.022 120.200 -0.090 0.000 1.987 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.214 79 E C 1.177 177.581 176.600 -0.327 0.000 1.012 79 E CA 1.763 58.010 56.400 -0.256 0.000 0.881 79 E CB -0.371 29.124 29.700 -0.342 0.000 0.806 79 E HN 0.455 nan 8.360 nan 0.000 0.516 80 H N -0.221 118.852 119.070 0.005 0.000 2.660 80 H HA 0.232 4.788 4.556 -0.000 0.000 0.310 80 H C -0.187 175.146 175.328 0.009 0.000 1.080 80 H CA -0.208 55.843 56.048 0.006 0.000 1.145 80 H CB -0.135 29.627 29.762 -0.000 0.000 1.432 80 H HN -0.110 nan 8.280 nan 0.000 0.542 81 S N 1.009 116.749 115.700 0.066 0.000 2.549 81 S HA 0.093 4.563 4.470 -0.000 0.000 0.286 81 S C 0.410 175.054 174.600 0.073 0.000 1.314 81 S CA -0.517 57.721 58.200 0.063 0.000 1.062 81 S CB 0.839 64.065 63.200 0.042 0.000 0.865 81 S HN 0.167 nan 8.310 nan 0.000 0.498 82 V N 4.818 124.782 119.914 0.082 0.000 2.406 82 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 82 V C 0.298 176.511 176.094 0.199 0.000 1.043 82 V CA -0.389 61.972 62.300 0.102 0.000 0.915 82 V CB 0.728 32.567 31.823 0.027 0.000 0.988 82 V HN 0.669 nan 8.190 nan 0.000 0.466 83 V N 5.313 125.351 119.914 0.206 0.000 3.158 83 V HA 0.577 4.697 4.120 -0.000 0.000 0.315 83 V C -0.473 175.751 176.094 0.216 0.000 1.148 83 V CA -0.915 61.491 62.300 0.176 0.000 1.042 83 V CB 2.457 34.321 31.823 0.069 0.000 1.101 83 V HN 0.725 nan 8.190 nan 0.000 0.448 84 L N 2.098 123.314 121.223 -0.011 0.000 2.343 84 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 84 L C -1.073 175.779 176.870 -0.029 0.000 0.996 84 L CA -0.586 54.209 54.840 -0.074 0.000 0.831 84 L CB 1.381 43.157 42.059 -0.473 0.000 1.232 84 L HN 0.584 nan 8.230 nan 0.000 0.413 85 I N 4.590 125.204 120.570 0.074 0.000 2.474 85 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 85 I C 1.035 177.312 176.117 0.268 0.000 1.048 85 I CA 0.459 61.838 61.300 0.131 0.000 1.383 85 I CB 1.318 39.374 38.000 0.092 0.000 1.412 85 I HN 0.722 nan 8.210 nan 0.000 0.531 86 R N 4.530 125.213 120.500 0.305 0.000 2.142 86 R HA 0.303 4.643 4.340 -0.000 0.000 0.204 86 R C 0.182 176.698 176.300 0.359 0.000 1.059 86 R CA 0.681 57.061 56.100 0.467 0.000 1.055 86 R CB 0.138 30.635 30.300 0.328 0.000 0.976 86 R HN 0.878 nan 8.270 nan 0.000 0.483 87 G N -0.389 108.580 108.800 0.282 0.000 3.269 87 G HA2 0.101 4.061 3.960 -0.000 0.000 0.668 87 G HA3 0.101 4.061 3.960 -0.000 0.000 0.668 87 G C -0.360 174.510 174.900 -0.049 0.000 1.100 87 G CA -0.318 44.839 45.100 0.095 0.000 0.940 87 G HN 0.651 nan 8.290 nan 0.000 0.438 88 G N 1.797 110.473 108.800 -0.207 0.000 2.139 88 G HA2 0.722 4.682 3.960 -0.000 0.000 0.315 88 G HA3 0.722 4.682 3.960 -0.000 0.000 0.315 88 G C -0.088 174.557 174.900 -0.425 0.000 1.599 88 G CA 0.240 45.173 45.100 -0.278 0.000 0.960 88 G HN 1.655 nan 8.290 nan 0.000 0.615 89 R N -0.081 120.227 120.500 -0.319 0.000 2.919 89 R HA 0.567 4.907 4.340 -0.000 0.000 0.284 89 R C -0.617 175.524 176.300 -0.265 0.000 1.104 89 R CA -0.311 55.628 56.100 -0.268 0.000 1.207 89 R CB 0.491 30.676 30.300 -0.191 0.000 1.162 89 R HN 0.443 nan 8.270 nan 0.000 0.561 90 V N 1.294 121.098 119.914 -0.183 0.000 2.516 90 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 90 V C 0.573 176.595 176.094 -0.120 0.000 0.992 90 V CA -0.728 61.474 62.300 -0.164 0.000 0.857 90 V CB 0.963 32.662 31.823 -0.206 0.000 1.047 90 V HN 0.931 nan 8.190 nan 0.000 0.455 91 K N 2.380 122.723 120.400 -0.096 0.000 2.318 91 K HA -0.232 4.088 4.320 -0.000 0.000 0.204 91 K C 0.921 177.481 176.600 -0.067 0.000 1.044 91 K CA 2.258 58.503 56.287 -0.071 0.000 0.932 91 K CB 0.035 32.502 32.500 -0.055 0.000 0.734 91 K HN 0.600 nan 8.250 nan 0.000 0.473 92 D N -0.919 119.428 120.400 -0.087 0.000 2.395 92 D HA 0.222 4.862 4.640 -0.000 0.000 0.213 92 D C -0.800 175.453 176.300 -0.078 0.000 1.110 92 D CA 0.120 54.074 54.000 -0.078 0.000 0.835 92 D CB 0.368 41.117 40.800 -0.084 0.000 0.965 92 D HN 0.123 nan 8.370 nan 0.000 0.505 93 L N 1.115 122.289 121.223 -0.081 0.000 2.457 93 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 93 L C -2.484 174.369 176.870 -0.027 0.000 0.979 93 L CA -1.927 52.882 54.840 -0.053 0.000 0.857 93 L CB 2.309 44.327 42.059 -0.069 0.000 1.213 93 L HN -0.308 nan 8.230 nan 0.000 0.418 94 P HA 0.038 nan 4.420 nan 0.000 0.264 94 P C 0.918 178.227 177.300 0.015 0.000 1.183 94 P CA 0.574 63.673 63.100 -0.002 0.000 0.763 94 P CB 0.704 32.405 31.700 0.002 0.000 0.807 95 G N 1.769 110.580 108.800 0.019 0.000 2.233 95 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.270 95 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.270 95 G C 0.007 174.953 174.900 0.077 0.000 1.011 95 G CA 0.029 45.157 45.100 0.046 0.000 0.762 95 G HN 0.506 nan 8.290 nan 0.000 0.511 96 V N 0.270 120.215 119.914 0.052 0.000 2.266 96 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 96 V C 0.979 177.089 176.094 0.028 0.000 1.032 96 V CA -0.507 61.847 62.300 0.091 0.000 0.806 96 V CB 0.974 32.842 31.823 0.074 0.000 1.052 96 V HN 0.415 nan 8.190 nan 0.000 0.449 97 R N 2.540 123.063 120.500 0.038 0.000 2.546 97 R HA 0.373 4.713 4.340 -0.000 0.000 0.320 97 R C -0.980 174.971 176.300 -0.581 0.000 1.021 97 R CA -0.010 55.919 56.100 -0.285 0.000 1.088 97 R CB 0.451 30.517 30.300 -0.389 0.000 1.278 97 R HN 0.587 nan 8.270 nan 0.000 0.557 98 Y N -1.101 119.192 120.300 -0.012 0.000 2.562 98 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 98 Y C -0.092 175.883 175.900 0.126 0.000 1.045 98 Y CA -1.093 57.022 58.100 0.024 0.000 1.028 98 Y CB 1.411 39.904 38.460 0.056 0.000 1.297 98 Y HN -0.061 nan 8.280 nan 0.000 0.463 99 H N 1.367 120.574 119.070 0.227 0.000 2.529 99 H HA 0.589 5.145 4.556 -0.000 0.000 0.348 99 H C -0.908 174.476 175.328 0.093 0.000 1.152 99 H CA -1.016 55.126 56.048 0.157 0.000 1.202 99 H CB 1.938 31.778 29.762 0.130 0.000 1.562 99 H HN 0.475 nan 8.280 nan 0.000 0.515 100 I N 3.271 123.899 120.570 0.096 0.000 2.325 100 I HA 0.020 4.190 4.170 -0.000 0.000 0.291 100 I C -0.142 175.923 176.117 -0.087 0.000 1.019 100 I CA -0.550 60.740 61.300 -0.015 0.000 1.302 100 I CB 1.163 39.112 38.000 -0.086 0.000 1.401 100 I HN 0.266 nan 8.210 nan 0.000 0.485 101 V N 7.863 127.718 119.914 -0.099 0.000 2.409 101 V HA 0.055 4.175 4.120 -0.000 0.000 0.270 101 V C 0.772 176.759 176.094 -0.178 0.000 1.019 101 V CA -0.358 61.841 62.300 -0.168 0.000 1.066 101 V CB -0.450 31.194 31.823 -0.298 0.000 1.021 101 V HN 0.567 nan 8.190 nan 0.000 0.476 102 R N 3.767 124.170 120.500 -0.162 0.000 2.537 102 R HA 0.347 4.687 4.340 -0.000 0.000 0.280 102 R C 1.259 177.492 176.300 -0.112 0.000 1.058 102 R CA 0.648 56.665 56.100 -0.139 0.000 1.057 102 R CB 0.320 30.532 30.300 -0.147 0.000 0.973 102 R HN 1.117 nan 8.270 nan 0.000 0.438 103 G N 0.652 109.397 108.800 -0.093 0.000 2.142 103 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 103 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 103 G C -0.442 174.388 174.900 -0.117 0.000 1.015 103 G CA -0.008 45.045 45.100 -0.078 0.000 0.716 103 G HN 0.411 nan 8.290 nan 0.000 0.508 104 V N 0.189 120.002 119.914 -0.167 0.000 2.686 104 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 104 V C 0.833 176.821 176.094 -0.176 0.000 1.065 104 V CA -0.411 61.711 62.300 -0.296 0.000 0.894 104 V CB 0.989 32.459 31.823 -0.589 0.000 1.004 104 V HN 0.662 nan 8.190 nan 0.000 0.424 105 Y N 1.434 121.716 120.300 -0.030 0.000 2.896 105 Y HA -0.350 4.200 4.550 -0.000 0.000 0.466 105 Y C 1.177 177.068 175.900 -0.015 0.000 1.197 105 Y CA 0.580 58.669 58.100 -0.018 0.000 2.513 105 Y CB -0.801 37.650 38.460 -0.015 0.000 1.232 105 Y HN 0.609 nan 8.280 nan 0.000 0.632 106 D N 1.639 122.159 120.400 0.200 0.000 2.338 106 D HA 0.248 4.888 4.640 -0.000 0.000 0.239 106 D C 0.160 176.495 176.300 0.058 0.000 1.095 106 D CA 1.009 55.065 54.000 0.094 0.000 0.888 106 D CB -0.268 40.577 40.800 0.076 0.000 0.899 106 D HN 0.479 nan 8.370 nan 0.000 0.525 107 A N 0.921 123.768 122.820 0.045 0.000 2.316 107 A HA 0.586 4.906 4.320 -0.000 0.000 0.311 107 A C 0.536 178.109 177.584 -0.019 0.000 1.339 107 A CA -0.546 51.488 52.037 -0.006 0.000 0.960 107 A CB 0.360 19.327 19.000 -0.055 0.000 1.152 107 A HN 0.139 nan 8.150 nan 0.000 0.547 108 A N 2.489 125.303 122.820 -0.010 0.000 2.332 108 A HA 0.644 4.964 4.320 -0.000 0.000 0.258 108 A C 0.957 178.528 177.584 -0.021 0.000 1.087 108 A CA 0.252 52.283 52.037 -0.011 0.000 0.802 108 A CB 0.106 19.103 19.000 -0.005 0.000 1.042 108 A HN 1.406 nan 8.150 nan 0.000 0.489 109 G N -0.866 107.926 108.800 -0.013 0.000 2.616 109 G HA2 0.457 4.417 3.960 -0.000 0.000 0.268 109 G HA3 0.457 4.417 3.960 -0.000 0.000 0.268 109 G C -0.196 174.708 174.900 0.007 0.000 1.213 109 G CA -0.453 44.644 45.100 -0.005 0.000 0.926 109 G HN 0.907 nan 8.290 nan 0.000 0.523 110 V N 0.935 120.870 119.914 0.035 0.000 2.446 110 V HA 0.105 4.225 4.120 -0.000 0.000 0.276 110 V C 0.940 177.059 176.094 0.041 0.000 1.030 110 V CA -0.384 61.944 62.300 0.047 0.000 1.033 110 V CB 0.605 32.503 31.823 0.124 0.000 0.993 110 V HN 0.714 nan 8.190 nan 0.000 0.477 111 K N 4.339 124.754 120.400 0.026 0.000 2.451 111 K HA 0.008 4.328 4.320 -0.000 0.000 0.280 111 K C 0.222 176.836 176.600 0.024 0.000 1.020 111 K CA 0.064 56.362 56.287 0.020 0.000 1.008 111 K CB 0.065 32.573 32.500 0.012 0.000 0.917 111 K HN 0.812 nan 8.250 nan 0.000 0.478 112 D N 0.922 121.333 120.400 0.018 0.000 2.945 112 D HA -0.175 4.465 4.640 -0.000 0.000 0.225 112 D C -0.257 176.055 176.300 0.019 0.000 1.158 112 D CA 0.932 54.941 54.000 0.016 0.000 0.805 112 D CB -0.644 40.165 40.800 0.014 0.000 1.098 112 D HN 0.611 nan 8.370 nan 0.000 0.426 113 R N 0.621 121.136 120.500 0.025 0.000 2.649 113 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 113 R C 1.321 177.621 176.300 -0.001 0.000 1.105 113 R CA 0.269 56.382 56.100 0.022 0.000 1.193 113 R CB 0.669 30.994 30.300 0.041 0.000 1.120 113 R HN 0.034 nan 8.270 nan 0.000 0.561 114 K N -0.205 120.183 120.400 -0.019 0.000 2.937 114 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 114 K C 0.358 176.931 176.600 -0.045 0.000 1.589 114 K CA -0.410 55.862 56.287 -0.025 0.000 1.303 114 K CB 0.220 32.709 32.500 -0.018 0.000 1.864 114 K HN 0.233 nan 8.250 nan 0.000 0.608 115 K N 1.839 122.201 120.400 -0.064 0.000 3.065 115 K HA 0.119 4.439 4.320 -0.000 0.000 0.355 115 K C 0.178 176.705 176.600 -0.122 0.000 1.026 115 K CA 0.528 56.763 56.287 -0.087 0.000 1.177 115 K CB -0.479 31.962 32.500 -0.098 0.000 1.076 115 K HN 0.045 nan 8.250 nan 0.000 0.456 116 S N 2.132 117.730 115.700 -0.170 0.000 2.714 116 S HA 0.008 4.478 4.470 -0.000 0.000 0.318 116 S C 0.923 175.376 174.600 -0.244 0.000 1.219 116 S CA 0.233 58.316 58.200 -0.195 0.000 1.175 116 S CB -0.175 62.883 63.200 -0.237 0.000 0.961 116 S HN 0.286 nan 8.310 nan 0.000 0.518 117 R N 1.640 122.065 120.500 -0.125 0.000 2.335 117 R HA 0.106 4.446 4.340 -0.000 0.000 0.210 117 R C 2.352 178.642 176.300 -0.018 0.000 0.892 117 R CA 0.448 56.508 56.100 -0.067 0.000 1.048 117 R CB -0.175 30.108 30.300 -0.030 0.000 1.067 117 R HN 0.619 nan 8.270 nan 0.000 0.524 118 S N 1.662 117.345 115.700 -0.029 0.000 2.351 118 S HA -0.118 4.352 4.470 -0.000 0.000 0.220 118 S C 0.607 175.231 174.600 0.039 0.000 1.035 118 S CA 1.275 59.475 58.200 0.000 0.000 1.031 118 S CB 0.044 63.242 63.200 -0.004 0.000 0.928 118 S HN 0.154 nan 8.310 nan 0.000 0.433 119 K N 0.407 120.836 120.400 0.049 0.000 2.322 119 K HA 0.193 4.513 4.320 -0.000 0.000 0.283 119 K C -0.577 176.262 176.600 0.398 0.000 1.042 119 K CA 0.004 56.413 56.287 0.202 0.000 0.958 119 K CB 0.287 32.899 32.500 0.187 0.000 0.984 119 K HN 0.455 nan 8.250 nan 0.000 0.473 120 Y N -0.594 119.675 120.300 -0.050 0.000 4.948 120 Y HA -0.172 4.378 4.550 0.000 0.000 0.269 120 Y C 0.759 176.625 175.900 -0.056 0.000 0.887 120 Y CA 0.597 58.662 58.100 -0.059 0.000 1.818 120 Y CB -2.382 36.051 38.460 -0.045 0.000 1.265 120 Y HN 1.034 nan 8.280 nan 0.000 0.536 121 G N 1.934 110.790 108.800 0.093 0.000 2.318 121 G HA2 0.001 3.961 3.960 -0.000 0.000 0.218 121 G HA3 0.001 3.961 3.960 -0.000 0.000 0.218 121 G C 0.058 174.972 174.900 0.024 0.000 0.329 121 G CA 1.331 46.446 45.100 0.025 0.000 1.034 121 G HN 0.590 nan 8.290 nan 0.000 0.438 122 T N 3.717 118.285 114.554 0.023 0.000 2.971 122 T HA 0.396 4.746 4.350 -0.000 0.000 0.304 122 T C 0.119 174.821 174.700 0.004 0.000 1.038 122 T CA -1.080 61.030 62.100 0.016 0.000 1.007 122 T CB 1.677 70.561 68.868 0.027 0.000 1.055 122 T HN 0.463 nan 8.240 nan 0.000 0.451 123 K N 1.756 122.157 120.400 0.002 0.000 2.469 123 K HA 0.116 4.436 4.320 -0.000 0.000 0.274 123 K C 0.368 176.966 176.600 -0.002 0.000 0.983 123 K CA -0.473 55.814 56.287 -0.001 0.000 0.974 123 K CB 0.453 32.953 32.500 -0.000 0.000 0.913 123 K HN 0.394 nan 8.250 nan 0.000 0.493 124 K N 4.716 125.114 120.400 -0.004 0.000 2.307 124 K HA 0.042 4.362 4.320 -0.000 0.000 0.285 124 K C -2.067 174.530 176.600 -0.004 0.000 1.073 124 K CA -1.319 54.965 56.287 -0.005 0.000 0.996 124 K CB -0.267 32.229 32.500 -0.006 0.000 0.994 124 K HN 0.276 nan 8.250 nan 0.000 0.452 125 P HA -0.069 nan 4.420 nan 0.000 0.256 125 P C -0.858 176.440 177.300 -0.003 0.000 1.189 125 P CA -0.101 62.997 63.100 -0.003 0.000 0.808 125 P CB 0.400 32.097 31.700 -0.003 0.000 0.793 126 K N 3.963 124.361 120.400 -0.002 0.000 2.430 126 K HA -0.023 4.297 4.320 -0.000 0.000 0.280 126 K C 0.066 176.665 176.600 -0.002 0.000 1.063 126 K CA 0.415 56.700 56.287 -0.002 0.000 1.071 126 K CB -0.114 32.385 32.500 -0.001 0.000 0.899 126 K HN 0.377 nan 8.250 nan 0.000 0.473 127 E N 2.730 122.928 120.200 -0.003 0.000 2.257 127 E HA 0.336 4.686 4.350 -0.000 0.000 0.278 127 E C -0.594 176.005 176.600 -0.002 0.000 1.049 127 E CA -0.411 55.988 56.400 -0.003 0.000 0.876 127 E CB 1.145 30.843 29.700 -0.004 0.000 1.035 127 E HN 0.680 nan 8.360 nan 0.000 0.419 128 A N 0.000 122.819 122.820 -0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 128 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486