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 2uuc_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 -1.208 113.346 114.554 -0.001 0.000 2.856 6 T HA 0.220 4.570 4.350 0.000 0.000 0.306 6 T C 1.544 176.244 174.700 -0.001 0.000 1.062 6 T CA -0.685 61.415 62.100 -0.001 0.000 1.083 6 T CB 0.437 69.305 68.868 -0.001 0.000 0.984 6 T HN 0.265 nan 8.240 nan 0.000 0.542 7 I N 1.801 122.371 120.570 -0.001 0.000 2.127 7 I HA -0.178 3.992 4.170 0.000 0.000 0.241 7 I C 2.615 178.732 176.117 -0.001 0.000 1.075 7 I CA 1.900 63.199 61.300 -0.001 0.000 1.334 7 I CB -1.751 36.248 38.000 -0.001 0.000 1.040 7 I HN 0.838 nan 8.210 nan 0.000 0.405 8 N N 0.825 119.525 118.700 -0.001 0.000 2.060 8 N HA -0.266 4.474 4.740 0.000 0.000 0.195 8 N C 1.870 177.380 175.510 -0.001 0.000 1.028 8 N CA 1.859 54.909 53.050 -0.001 0.000 0.861 8 N CB -0.074 38.413 38.487 -0.001 0.000 1.029 8 N HN 0.382 nan 8.380 nan 0.000 0.428 9 Q N -0.270 119.529 119.800 -0.001 0.000 2.030 9 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 9 Q C 2.240 178.240 176.000 -0.001 0.000 0.986 9 Q CA 1.436 57.239 55.803 -0.001 0.000 0.843 9 Q CB -0.267 28.471 28.738 -0.001 0.000 0.904 9 Q HN 0.450 nan 8.270 nan 0.000 0.420 10 L N 0.078 121.301 121.223 -0.001 0.000 2.127 10 L HA -0.215 4.125 4.340 0.000 0.000 0.211 10 L C 2.312 179.181 176.870 -0.001 0.000 1.089 10 L CA 0.727 55.566 54.840 -0.001 0.000 0.757 10 L CB -0.354 41.704 42.059 -0.001 0.000 0.899 10 L HN 0.125 nan 8.230 nan 0.000 0.434 11 V N -0.362 119.552 119.914 -0.001 0.000 2.307 11 V HA -0.245 3.875 4.120 0.000 0.000 0.245 11 V C 2.560 178.653 176.094 -0.000 0.000 1.045 11 V CA 1.686 63.986 62.300 -0.001 0.000 1.024 11 V CB -0.582 31.240 31.823 -0.001 0.000 0.651 11 V HN 0.430 nan 8.190 nan 0.000 0.449 12 R N 0.503 121.003 120.500 -0.000 0.000 2.073 12 R HA -0.125 4.215 4.340 0.000 0.000 0.234 12 R C 2.186 178.486 176.300 -0.000 0.000 1.134 12 R CA 1.506 57.605 56.100 -0.000 0.000 0.952 12 R CB -0.277 30.023 30.300 -0.000 0.000 0.850 12 R HN 0.500 nan 8.270 nan 0.000 0.433 13 K N -0.694 119.706 120.400 -0.000 0.000 2.399 13 K HA 0.180 4.500 4.320 0.000 0.000 0.196 13 K C 0.751 177.351 176.600 -0.001 0.000 1.117 13 K CA 0.433 56.720 56.287 -0.000 0.000 0.965 13 K CB 0.863 33.362 32.500 -0.000 0.000 0.983 13 K HN 0.262 nan 8.250 nan 0.000 0.531 14 G N 2.616 111.416 108.800 -0.001 0.000 2.916 14 G HA2 -0.246 3.714 3.960 0.000 0.000 0.533 14 G HA3 -0.246 3.714 3.960 0.000 0.000 0.533 14 G C -0.712 174.188 174.900 -0.001 0.000 1.516 14 G CA -0.640 44.459 45.100 -0.001 0.000 0.944 14 G HN 0.060 nan 8.290 nan 0.000 0.555 15 R N 0.461 120.961 120.500 -0.001 0.000 2.707 15 R HA 0.379 4.719 4.340 0.000 0.000 0.270 15 R C 0.622 176.921 176.300 -0.001 0.000 1.083 15 R CA -0.209 55.890 56.100 -0.002 0.000 1.182 15 R CB 0.476 30.775 30.300 -0.002 0.000 1.084 15 R HN 0.744 nan 8.270 nan 0.000 0.528 16 E N 2.115 122.314 120.200 -0.002 0.000 2.186 16 E HA 0.126 4.476 4.350 0.000 0.000 0.255 16 E C -0.917 175.682 176.600 -0.002 0.000 0.881 16 E CA -0.468 55.931 56.400 -0.001 0.000 0.752 16 E CB 0.787 30.486 29.700 -0.001 0.000 1.176 16 E HN 0.265 nan 8.360 nan 0.000 0.421 17 K N 2.180 122.579 120.400 -0.002 0.000 2.447 17 K HA 0.143 4.463 4.320 0.000 0.000 0.281 17 K C -0.201 176.398 176.600 -0.002 0.000 1.031 17 K CA -0.067 56.218 56.287 -0.003 0.000 1.019 17 K CB 1.004 33.503 32.500 -0.002 0.000 0.918 17 K HN 0.218 nan 8.250 nan 0.000 0.476 18 V N 4.185 124.097 119.914 -0.003 0.000 2.547 18 V HA 0.316 4.436 4.120 0.000 0.000 0.299 18 V C 0.255 176.347 176.094 -0.004 0.000 1.040 18 V CA -0.921 61.377 62.300 -0.003 0.000 0.913 18 V CB 1.519 33.340 31.823 -0.003 0.000 0.992 18 V HN 0.700 nan 8.190 nan 0.000 0.449 19 R N 2.895 123.393 120.500 -0.003 0.000 2.407 19 R HA 0.501 4.841 4.340 0.000 0.000 0.303 19 R C -0.688 175.609 176.300 -0.005 0.000 0.981 19 R CA -1.003 55.095 56.100 -0.004 0.000 0.905 19 R CB 1.332 31.631 30.300 -0.002 0.000 1.099 19 R HN 0.476 nan 8.270 nan 0.000 0.459 20 K N 2.323 122.718 120.400 -0.008 0.000 2.185 20 K HA 0.194 4.514 4.320 0.000 0.000 0.271 20 K C -0.159 176.436 176.600 -0.009 0.000 1.013 20 K CA -0.509 55.772 56.287 -0.010 0.000 0.943 20 K CB 1.001 33.492 32.500 -0.015 0.000 0.998 20 K HN 0.286 nan 8.250 nan 0.000 0.468 21 K N 0.681 121.076 120.400 -0.009 0.000 2.172 21 K HA 0.107 4.427 4.320 0.000 0.000 0.276 21 K C 0.031 176.623 176.600 -0.014 0.000 1.013 21 K CA -0.054 56.229 56.287 -0.006 0.000 0.913 21 K CB 1.130 33.630 32.500 -0.000 0.000 1.055 21 K HN 0.542 nan 8.250 nan 0.000 0.461 22 S N 2.325 118.018 115.700 -0.013 0.000 2.560 22 S HA 0.016 4.486 4.470 0.000 0.000 0.284 22 S C 0.351 174.929 174.600 -0.036 0.000 1.327 22 S CA 0.094 58.279 58.200 -0.025 0.000 1.055 22 S CB 0.393 63.581 63.200 -0.019 0.000 0.868 22 S HN 0.580 nan 8.310 nan 0.000 0.506 23 K N 2.702 123.064 120.400 -0.063 0.000 2.374 23 K HA 0.211 4.531 4.320 0.000 0.000 0.196 23 K C -0.622 175.885 176.600 -0.155 0.000 1.023 23 K CA 0.093 56.323 56.287 -0.095 0.000 1.103 23 K CB 0.559 32.995 32.500 -0.108 0.000 0.848 23 K HN 0.427 nan 8.250 nan 0.000 0.528 24 V N 2.081 121.931 119.914 -0.107 0.000 2.554 24 V HA 0.156 4.276 4.120 0.000 0.000 0.258 24 V C -2.729 173.397 176.094 0.052 0.000 0.919 24 V CA -1.229 61.015 62.300 -0.093 0.000 0.910 24 V CB 1.114 32.879 31.823 -0.096 0.000 1.100 24 V HN -0.058 nan 8.190 nan 0.000 0.491 25 P HA 0.222 nan 4.420 nan 0.000 0.235 25 P C 0.744 177.880 177.300 -0.274 0.000 1.765 25 P CA 0.287 63.330 63.100 -0.094 0.000 1.034 25 P CB 0.282 31.924 31.700 -0.097 0.000 1.984 26 A N 2.038 124.816 122.820 -0.070 0.000 2.579 26 A HA 0.236 4.556 4.320 0.000 0.000 0.273 26 A C 0.602 178.095 177.584 -0.151 0.000 1.363 26 A CA -0.290 51.671 52.037 -0.126 0.000 0.953 26 A CB -1.170 17.862 19.000 0.053 0.000 1.034 26 A HN 0.385 nan 8.150 nan 0.000 0.536 27 L N -1.242 119.838 121.223 -0.238 0.000 0.858 27 L HA -0.336 4.004 4.340 0.000 0.000 0.360 27 L C 1.195 178.038 176.870 -0.046 0.000 1.107 27 L CA 1.744 56.508 54.840 -0.127 0.000 1.217 27 L CB -0.307 41.713 42.059 -0.066 0.000 0.131 27 L HN 0.772 nan 8.230 nan 0.000 0.169 28 K N 0.867 121.262 120.400 -0.008 0.000 2.801 28 K HA -0.240 4.080 4.320 0.000 0.000 0.235 28 K C 0.878 177.471 176.600 -0.011 0.000 0.899 28 K CA 1.211 57.499 56.287 0.002 0.000 0.670 28 K CB -1.874 30.634 32.500 0.013 0.000 1.251 28 K HN 1.878 nan 8.250 nan 0.000 0.485 29 G N -0.348 108.438 108.800 -0.024 0.000 2.359 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.278 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.278 29 G C 0.191 175.069 174.900 -0.037 0.000 0.872 29 G CA 0.684 45.765 45.100 -0.033 0.000 1.185 29 G HN 0.768 nan 8.290 nan 0.000 0.474 30 A N 1.155 123.956 122.820 -0.032 0.000 2.271 30 A HA 0.820 5.140 4.320 0.000 0.000 0.288 30 A C 0.137 177.671 177.584 -0.084 0.000 1.094 30 A CA -0.713 51.310 52.037 -0.024 0.000 0.828 30 A CB 0.871 19.881 19.000 0.016 0.000 1.091 30 A HN 0.254 nan 8.150 nan 0.000 0.493 31 P HA 0.094 nan 4.420 nan 0.000 0.225 31 P C -0.449 176.416 177.300 -0.725 0.000 1.156 31 P CA 1.061 63.899 63.100 -0.437 0.000 0.787 31 P CB 0.051 31.478 31.700 -0.454 0.000 0.802 32 F N -1.537 118.422 119.950 0.015 0.000 2.631 32 F HA 0.623 5.150 4.527 0.000 0.000 0.308 32 F C 0.241 176.055 175.800 0.024 0.000 1.097 32 F CA -1.088 56.925 58.000 0.022 0.000 0.952 32 F CB 1.494 40.499 39.000 0.009 0.000 1.307 32 F HN -0.430 nan 8.300 nan 0.000 0.450 33 R N 1.136 121.771 120.500 0.225 0.000 2.673 33 R HA 0.534 4.874 4.340 0.000 0.000 0.281 33 R C -1.262 175.119 176.300 0.135 0.000 0.991 33 R CA -0.985 55.190 56.100 0.126 0.000 0.896 33 R CB 2.096 32.410 30.300 0.024 0.000 1.201 33 R HN 0.778 nan 8.270 nan 0.000 0.457 34 R N 0.996 121.573 120.500 0.129 0.000 2.536 34 R HA 0.785 5.125 4.340 0.000 0.000 0.279 34 R C -0.600 175.728 176.300 0.047 0.000 1.001 34 R CA -0.228 55.953 56.100 0.135 0.000 1.027 34 R CB 1.249 31.619 30.300 0.117 0.000 1.096 34 R HN 0.787 nan 8.270 nan 0.000 0.502 35 G N 0.892 109.710 108.800 0.030 0.000 2.600 35 G HA2 0.456 4.416 3.960 0.000 0.000 0.293 35 G HA3 0.456 4.416 3.960 0.000 0.000 0.293 35 G C -1.805 173.088 174.900 -0.011 0.000 1.408 35 G CA -0.573 44.527 45.100 0.000 0.000 0.782 35 G HN 0.470 nan 8.290 nan 0.000 0.482 36 V N -0.668 119.238 119.914 -0.013 0.000 2.769 36 V HA 0.427 4.547 4.120 0.000 0.000 0.312 36 V C 0.090 176.170 176.094 -0.023 0.000 1.061 36 V CA -0.821 61.471 62.300 -0.012 0.000 0.931 36 V CB 1.676 33.500 31.823 0.001 0.000 1.010 36 V HN 0.957 nan 8.190 nan 0.000 0.433 37 C N 2.909 122.190 119.300 -0.032 0.000 2.629 37 C HA 0.294 4.754 4.460 0.000 0.000 0.410 37 C C 1.913 176.836 174.990 -0.111 0.000 1.339 37 C CA 0.087 59.072 59.018 -0.055 0.000 1.810 37 C CB -0.102 27.613 27.740 -0.041 0.000 2.549 37 C HN 1.064 nan 8.230 nan 0.000 0.589 38 T N 1.855 116.358 114.554 -0.085 0.000 2.953 38 T HA 0.108 4.458 4.350 0.000 0.000 0.247 38 T C 0.482 175.127 174.700 -0.093 0.000 1.029 38 T CA 0.833 62.874 62.100 -0.098 0.000 1.144 38 T CB 0.194 69.030 68.868 -0.054 0.000 0.870 38 T HN 0.546 nan 8.240 nan 0.000 0.446 39 V N 0.761 120.642 119.914 -0.056 0.000 3.007 39 V HA 0.531 4.651 4.120 0.000 0.000 0.311 39 V C -0.744 175.338 176.094 -0.020 0.000 1.120 39 V CA -0.863 61.415 62.300 -0.036 0.000 0.980 39 V CB 2.572 34.383 31.823 -0.020 0.000 1.033 39 V HN -0.033 nan 8.190 nan 0.000 0.429 40 V N 2.476 122.390 119.914 -0.000 0.000 2.572 40 V HA 0.313 4.433 4.120 0.000 0.000 0.274 40 V C 0.621 176.740 176.094 0.041 0.000 1.075 40 V CA -0.264 62.053 62.300 0.029 0.000 1.237 40 V CB 0.331 32.202 31.823 0.080 0.000 1.517 40 V HN 0.837 nan 8.190 nan 0.000 0.616 41 R N 0.498 121.010 120.500 0.020 0.000 2.995 41 R HA 0.282 4.622 4.340 0.000 0.000 0.287 41 R C 0.135 176.452 176.300 0.029 0.000 1.168 41 R CA 0.448 56.560 56.100 0.021 0.000 1.183 41 R CB 0.659 30.969 30.300 0.015 0.000 1.157 41 R HN 0.443 nan 8.270 nan 0.000 0.577 42 T N 0.461 115.032 114.554 0.027 0.000 2.916 42 T HA 0.523 4.873 4.350 0.000 0.000 0.298 42 T C -1.440 173.281 174.700 0.034 0.000 1.031 42 T CA -0.664 61.455 62.100 0.032 0.000 0.993 42 T CB 1.229 70.115 68.868 0.030 0.000 1.045 42 T HN 0.233 nan 8.240 nan 0.000 0.454 43 V N 3.509 123.450 119.914 0.046 0.000 2.914 43 V HA 0.712 4.832 4.120 0.000 0.000 0.314 43 V C 0.361 176.486 176.094 0.053 0.000 1.084 43 V CA -1.018 61.311 62.300 0.049 0.000 0.963 43 V CB 2.335 34.193 31.823 0.058 0.000 1.025 43 V HN 1.059 nan 8.190 nan 0.000 0.432 44 T N 1.455 116.034 114.554 0.041 0.000 2.837 44 T HA 0.598 4.948 4.350 0.000 0.000 0.285 44 T C -2.057 172.665 174.700 0.036 0.000 0.984 44 T CA -1.593 60.530 62.100 0.038 0.000 1.049 44 T CB 1.667 70.552 68.868 0.028 0.000 0.947 44 T HN 0.571 nan 8.240 nan 0.000 0.472 45 P HA 0.250 nan 4.420 nan 0.000 0.282 45 P C -0.640 176.671 177.300 0.017 0.000 1.286 45 P CA -0.616 62.499 63.100 0.026 0.000 0.777 45 P CB 0.698 32.413 31.700 0.025 0.000 1.184 46 K N -0.806 119.600 120.400 0.010 0.000 2.123 46 K HA 0.310 4.630 4.320 0.000 0.000 0.248 46 K C 0.875 177.478 176.600 0.006 0.000 0.969 46 K CA -0.933 55.358 56.287 0.008 0.000 0.882 46 K CB 1.011 33.514 32.500 0.004 0.000 1.080 46 K HN 0.042 nan 8.250 nan 0.000 0.441 47 K N 0.825 121.229 120.400 0.006 0.000 2.920 47 K HA -0.268 4.052 4.320 0.000 0.000 0.240 47 K C -0.968 175.635 176.600 0.005 0.000 0.695 47 K CA 2.770 59.060 56.287 0.005 0.000 1.077 47 K CB -2.189 30.313 32.500 0.003 0.000 0.714 47 K HN 0.898 nan 8.250 nan 0.000 0.771 48 P HA -0.135 nan 4.420 nan 0.000 0.218 48 P C -0.364 176.940 177.300 0.006 0.000 1.146 48 P CA 1.520 64.623 63.100 0.004 0.000 0.813 48 P CB -0.153 31.548 31.700 0.002 0.000 0.778 49 N N -0.618 118.086 118.700 0.007 0.000 2.482 49 N HA 0.363 5.103 4.740 0.000 0.000 0.279 49 N C -0.642 174.877 175.510 0.014 0.000 1.182 49 N CA -0.445 52.611 53.050 0.011 0.000 0.969 49 N CB 0.985 39.479 38.487 0.011 0.000 1.201 49 N HN -0.101 nan 8.380 nan 0.000 0.523 50 S N 0.128 115.839 115.700 0.018 0.000 2.603 50 S HA 0.752 5.222 4.470 0.000 0.000 0.274 50 S C -1.741 172.875 174.600 0.026 0.000 1.168 50 S CA -0.319 57.893 58.200 0.020 0.000 0.963 50 S CB 0.959 64.169 63.200 0.016 0.000 1.078 50 S HN 0.820 nan 8.310 nan 0.000 0.477 51 A N 3.438 126.277 122.820 0.031 0.000 2.479 51 A HA 0.445 4.765 4.320 0.000 0.000 0.297 51 A C -2.195 175.416 177.584 0.045 0.000 0.967 51 A CA -0.787 51.273 52.037 0.038 0.000 0.606 51 A CB 0.250 19.278 19.000 0.046 0.000 1.382 51 A HN 0.789 nan 8.150 nan 0.000 0.457 52 L N 1.515 122.766 121.223 0.046 0.000 2.353 52 L HA 0.393 4.734 4.340 0.000 0.000 0.269 52 L C 0.613 177.522 176.870 0.065 0.000 1.085 52 L CA -0.396 54.473 54.840 0.048 0.000 0.938 52 L CB 0.452 42.531 42.059 0.034 0.000 1.312 52 L HN 0.704 nan 8.230 nan 0.000 0.429 53 R N 1.816 122.371 120.500 0.091 0.000 2.537 53 R HA 0.116 4.456 4.340 0.000 0.000 0.280 53 R C -0.323 176.017 176.300 0.066 0.000 1.058 53 R CA -0.172 56.015 56.100 0.146 0.000 1.057 53 R CB 0.543 30.981 30.300 0.230 0.000 0.973 53 R HN 0.188 nan 8.270 nan 0.000 0.438 54 K N 2.288 122.654 120.400 -0.057 0.000 2.276 54 K HA 0.289 4.609 4.320 0.000 0.000 0.285 54 K C -0.880 175.553 176.600 -0.278 0.000 1.062 54 K CA -0.172 56.027 56.287 -0.147 0.000 0.918 54 K CB 1.347 33.763 32.500 -0.141 0.000 1.055 54 K HN 0.220 nan 8.250 nan 0.000 0.477 55 V N 0.857 120.698 119.914 -0.121 0.000 3.126 55 V HA 0.882 5.002 4.120 0.000 0.000 0.314 55 V C -0.828 175.218 176.094 -0.080 0.000 1.138 55 V CA -1.223 61.019 62.300 -0.096 0.000 1.034 55 V CB 2.164 33.993 31.823 0.011 0.000 1.075 55 V HN 0.749 nan 8.190 nan 0.000 0.442 56 A N 1.511 124.295 122.820 -0.060 0.000 2.449 56 A HA 0.809 5.129 4.320 0.000 0.000 0.302 56 A C -1.031 176.543 177.584 -0.016 0.000 1.048 56 A CA -0.757 51.253 52.037 -0.046 0.000 0.708 56 A CB 1.712 20.668 19.000 -0.073 0.000 1.274 56 A HN 0.734 nan 8.150 nan 0.000 0.410 57 K N 2.102 122.494 120.400 -0.015 0.000 2.266 57 K HA 0.510 4.830 4.320 0.000 0.000 0.274 57 K C -1.097 175.493 176.600 -0.018 0.000 1.090 57 K CA -0.039 56.244 56.287 -0.007 0.000 0.925 57 K CB 0.397 32.892 32.500 -0.007 0.000 1.225 57 K HN 0.409 nan 8.250 nan 0.000 0.458 58 V N 4.964 124.867 119.914 -0.017 0.000 2.509 58 V HA 0.367 4.487 4.120 0.000 0.000 0.284 58 V C 0.317 176.400 176.094 -0.019 0.000 1.047 58 V CA -0.736 61.550 62.300 -0.023 0.000 0.952 58 V CB 1.289 33.093 31.823 -0.031 0.000 0.988 58 V HN 0.643 nan 8.190 nan 0.000 0.469 59 R N 4.295 124.787 120.500 -0.014 0.000 2.198 59 R HA 0.414 4.754 4.340 0.000 0.000 0.339 59 R C -0.968 175.334 176.300 0.004 0.000 1.020 59 R CA -0.714 55.385 56.100 -0.002 0.000 0.864 59 R CB 0.530 30.827 30.300 -0.005 0.000 1.105 59 R HN 0.471 nan 8.270 nan 0.000 0.463 60 L N 3.075 124.310 121.223 0.020 0.000 2.417 60 L HA 0.106 4.446 4.340 0.000 0.000 0.268 60 L C 1.992 178.884 176.870 0.038 0.000 1.158 60 L CA 0.496 55.351 54.840 0.025 0.000 0.819 60 L CB 1.207 43.287 42.059 0.035 0.000 1.112 60 L HN 0.765 nan 8.230 nan 0.000 0.458 61 T N -2.524 112.047 114.554 0.029 0.000 2.915 61 T HA -0.122 4.228 4.350 0.000 0.000 0.269 61 T C 1.387 176.118 174.700 0.051 0.000 1.071 61 T CA 1.055 63.173 62.100 0.029 0.000 1.132 61 T CB -0.255 68.628 68.868 0.025 0.000 0.878 61 T HN 0.609 nan 8.240 nan 0.000 0.479 62 S N 0.673 116.416 115.700 0.071 0.000 2.786 62 S HA 0.395 4.865 4.470 0.000 0.000 0.223 62 S C 1.919 176.650 174.600 0.218 0.000 0.956 62 S CA 0.241 58.513 58.200 0.121 0.000 0.961 62 S CB -1.199 62.047 63.200 0.076 0.000 0.784 62 S HN 1.179 nan 8.310 nan 0.000 0.519 63 G N -0.250 108.627 108.800 0.128 0.000 2.220 63 G HA2 -0.323 3.637 3.960 0.000 0.000 0.269 63 G HA3 -0.323 3.637 3.960 0.000 0.000 0.269 63 G C -0.071 174.861 174.900 0.053 0.000 0.977 63 G CA 0.608 45.752 45.100 0.073 0.000 0.634 63 G HN 0.605 nan 8.290 nan 0.000 0.539 64 Y N 0.511 120.795 120.300 -0.027 0.000 2.307 64 Y HA 0.562 5.112 4.550 0.000 0.000 0.324 64 Y C 0.766 176.638 175.900 -0.048 0.000 1.238 64 Y CA -0.455 57.623 58.100 -0.035 0.000 1.280 64 Y CB 1.201 39.630 38.460 -0.053 0.000 1.248 64 Y HN 0.189 nan 8.280 nan 0.000 0.508 65 E N 2.881 123.145 120.200 0.107 0.000 2.255 65 E HA 0.520 4.870 4.350 0.000 0.000 0.245 65 E C -1.772 174.861 176.600 0.055 0.000 0.909 65 E CA -0.597 55.832 56.400 0.048 0.000 0.747 65 E CB 0.633 30.342 29.700 0.015 0.000 1.215 65 E HN 0.504 nan 8.360 nan 0.000 0.424 66 V N 1.040 120.964 119.914 0.018 0.000 2.960 66 V HA 0.678 4.798 4.120 0.000 0.000 0.315 66 V C 0.051 176.153 176.094 0.012 0.000 1.087 66 V CA -0.602 61.708 62.300 0.018 0.000 0.982 66 V CB 1.520 33.299 31.823 -0.074 0.000 1.039 66 V HN 0.572 nan 8.190 nan 0.000 0.437 67 T N 1.443 116.039 114.554 0.070 0.000 2.856 67 T HA 0.786 5.136 4.350 0.000 0.000 0.292 67 T C -0.129 174.641 174.700 0.117 0.000 0.980 67 T CA 0.279 62.421 62.100 0.071 0.000 1.091 67 T CB 0.800 69.714 68.868 0.077 0.000 0.936 67 T HN 2.026 nan 8.240 nan 0.000 0.503 68 A N 3.783 126.650 122.820 0.078 0.000 2.393 68 A HA 0.610 4.930 4.320 0.000 0.000 0.306 68 A C -1.092 176.526 177.584 0.056 0.000 1.050 68 A CA -0.897 51.206 52.037 0.111 0.000 0.724 68 A CB 0.967 20.017 19.000 0.084 0.000 1.248 68 A HN 0.929 nan 8.150 nan 0.000 0.424 69 Y N 1.694 121.922 120.300 -0.121 0.000 2.397 69 Y HA 0.495 5.045 4.550 0.000 0.000 0.335 69 Y C 0.055 175.839 175.900 -0.194 0.000 1.213 69 Y CA -0.036 57.923 58.100 -0.235 0.000 1.391 69 Y CB 0.597 38.737 38.460 -0.533 0.000 1.293 69 Y HN 0.498 nan 8.280 nan 0.000 0.557 70 I N 8.554 128.608 120.570 -0.860 0.000 2.503 70 I HA 0.242 4.412 4.170 0.000 0.000 0.277 70 I C -2.204 173.582 176.117 -0.551 0.000 1.078 70 I CA -2.043 58.925 61.300 -0.554 0.000 1.184 70 I CB 0.496 38.126 38.000 -0.616 0.000 1.353 70 I HN 0.446 nan 8.210 nan 0.000 0.490 71 P HA 0.173 nan 4.420 nan 0.000 0.270 71 P C 0.340 177.804 177.300 0.273 0.000 1.227 71 P CA 0.632 63.944 63.100 0.353 0.000 0.788 71 P CB 0.851 32.896 31.700 0.575 0.000 0.926 72 G N 0.689 109.681 108.800 0.320 0.000 2.730 72 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 72 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 72 G C 0.417 175.330 174.900 0.022 0.000 1.343 72 G CA -0.024 45.117 45.100 0.068 0.000 0.826 72 G HN 0.494 nan 8.290 nan 0.000 0.582 73 E N 0.186 120.359 120.200 -0.044 0.000 2.112 73 E HA 0.118 4.468 4.350 0.000 0.000 0.190 73 E C 2.427 179.036 176.600 0.015 0.000 0.979 73 E CA 0.980 57.371 56.400 -0.014 0.000 0.814 73 E CB -0.181 29.493 29.700 -0.044 0.000 0.762 73 E HN 0.829 nan 8.360 nan 0.000 0.460 74 G N 0.074 108.885 108.800 0.018 0.000 2.393 74 G HA2 -0.164 3.796 3.960 0.000 0.000 0.151 74 G HA3 -0.164 3.796 3.960 0.000 0.000 0.151 74 G C -0.390 174.585 174.900 0.125 0.000 1.696 74 G CA 0.715 45.842 45.100 0.045 0.000 1.004 74 G HN 0.590 nan 8.290 nan 0.000 0.430 75 H N -0.804 118.261 119.070 -0.009 0.000 6.256 75 H HA -0.143 4.413 4.556 0.000 0.000 0.877 75 H C -1.077 174.245 175.328 -0.010 0.000 1.951 75 H CA 0.102 56.141 56.048 -0.015 0.000 1.386 75 H CB -0.990 28.749 29.762 -0.040 0.000 4.629 75 H HN 0.714 nan 8.280 nan 0.000 0.686 76 N N 6.451 125.338 118.700 0.312 0.000 2.622 76 N HA 0.203 4.943 4.740 0.000 0.000 0.304 76 N C -1.091 174.535 175.510 0.194 0.000 1.844 76 N CA -0.472 52.653 53.050 0.124 0.000 0.886 76 N CB 0.472 39.001 38.487 0.069 0.000 1.366 76 N HN 0.351 nan 8.380 nan 0.000 0.491 77 L N 0.492 121.943 121.223 0.380 0.000 2.317 77 L HA 0.497 4.837 4.340 0.000 0.000 0.281 77 L C 0.082 177.056 176.870 0.173 0.000 1.024 77 L CA -0.541 54.439 54.840 0.232 0.000 0.810 77 L CB 1.713 43.852 42.059 0.134 0.000 1.240 77 L HN 0.110 nan 8.230 nan 0.000 0.427 78 Q N 0.502 120.356 119.800 0.090 0.000 2.587 78 Q HA 0.198 4.538 4.340 0.000 0.000 0.293 78 Q C 0.051 176.057 176.000 0.010 0.000 1.083 78 Q CA -0.842 54.993 55.803 0.053 0.000 0.792 78 Q CB 2.135 30.907 28.738 0.055 0.000 1.484 78 Q HN 0.490 nan 8.270 nan 0.000 0.446 79 E N 0.134 120.310 120.200 -0.040 0.000 2.483 79 E HA -0.241 4.109 4.350 0.000 0.000 0.205 79 E C -0.003 176.320 176.600 -0.461 0.000 1.075 79 E CA 1.061 57.337 56.400 -0.208 0.000 0.889 79 E CB 0.173 29.735 29.700 -0.229 0.000 0.816 79 E HN 0.411 nan 8.360 nan 0.000 0.567 80 H N -1.614 117.462 119.070 0.009 0.000 3.124 80 H HA 0.163 4.719 4.556 0.000 0.000 0.250 80 H C -0.456 174.871 175.328 -0.001 0.000 1.184 80 H CA -0.174 55.874 56.048 0.000 0.000 1.013 80 H CB 0.622 30.382 29.762 -0.003 0.000 1.891 80 H HN -0.105 nan 8.280 nan 0.000 0.687 81 S N 1.758 117.501 115.700 0.071 0.000 2.510 81 S HA 0.167 4.637 4.470 0.000 0.000 0.279 81 S C 0.839 175.462 174.600 0.037 0.000 1.284 81 S CA -0.359 57.877 58.200 0.060 0.000 1.059 81 S CB 1.684 64.919 63.200 0.059 0.000 0.901 81 S HN 0.029 nan 8.310 nan 0.000 0.491 82 V N 4.554 124.480 119.914 0.020 0.000 2.614 82 V HA 0.396 4.516 4.120 0.000 0.000 0.291 82 V C 0.364 176.506 176.094 0.079 0.000 1.049 82 V CA -0.177 62.098 62.300 -0.042 0.000 1.038 82 V CB 1.050 32.750 31.823 -0.206 0.000 0.980 82 V HN 0.653 nan 8.190 nan 0.000 0.481 83 V N 4.780 124.774 119.914 0.134 0.000 3.114 83 V HA 0.519 4.639 4.120 0.000 0.000 0.308 83 V C -1.116 175.206 176.094 0.380 0.000 1.168 83 V CA -0.773 61.691 62.300 0.275 0.000 1.015 83 V CB 2.503 34.395 31.823 0.115 0.000 1.050 83 V HN 0.720 nan 8.190 nan 0.000 0.433 84 L N 4.154 125.541 121.223 0.273 0.000 2.280 84 L HA 0.622 4.962 4.340 0.000 0.000 0.287 84 L C -0.429 176.520 176.870 0.131 0.000 1.023 84 L CA 0.338 55.278 54.840 0.165 0.000 0.819 84 L CB 1.014 42.987 42.059 -0.143 0.000 1.212 84 L HN 0.528 nan 8.230 nan 0.000 0.420 85 I N 5.105 125.770 120.570 0.158 0.000 2.581 85 I HA 0.313 4.483 4.170 0.000 0.000 0.288 85 I C 1.034 177.323 176.117 0.287 0.000 1.047 85 I CA -0.117 61.282 61.300 0.167 0.000 1.374 85 I CB 1.160 39.189 38.000 0.048 0.000 1.423 85 I HN 0.774 nan 8.210 nan 0.000 0.549 86 R N 3.657 124.342 120.500 0.309 0.000 2.521 86 R HA 0.376 4.716 4.340 0.000 0.000 0.289 86 R C 0.324 176.715 176.300 0.152 0.000 0.936 86 R CA 0.220 56.498 56.100 0.297 0.000 1.089 86 R CB 0.603 31.127 30.300 0.372 0.000 1.348 86 R HN 0.773 nan 8.270 nan 0.000 0.536 87 G N -0.286 108.683 108.800 0.282 0.000 2.981 87 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 87 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 87 G C -0.006 174.904 174.900 0.018 0.000 1.068 87 G CA -0.381 44.800 45.100 0.134 0.000 0.806 87 G HN 1.008 nan 8.290 nan 0.000 0.568 88 G N 1.085 109.861 108.800 -0.040 0.000 2.404 88 G HA2 0.629 4.589 3.960 0.000 0.000 0.230 88 G HA3 0.629 4.589 3.960 0.000 0.000 0.230 88 G C -0.373 174.583 174.900 0.095 0.000 1.516 88 G CA 0.373 45.442 45.100 -0.052 0.000 1.026 88 G HN 2.110 nan 8.290 nan 0.000 0.660 89 R N 0.223 120.714 120.500 -0.014 0.000 2.546 89 R HA 0.819 5.159 4.340 0.000 0.000 0.266 89 R C -0.476 175.849 176.300 0.042 0.000 1.086 89 R CA -0.935 55.162 56.100 -0.005 0.000 1.160 89 R CB 0.919 31.171 30.300 -0.080 0.000 1.138 89 R HN 0.490 nan 8.270 nan 0.000 0.567 90 V N 2.410 122.298 119.914 -0.043 0.000 2.347 90 V HA 0.189 4.309 4.120 0.000 0.000 0.280 90 V C 0.970 177.010 176.094 -0.089 0.000 1.021 90 V CA -0.690 61.529 62.300 -0.135 0.000 0.847 90 V CB 1.409 33.053 31.823 -0.297 0.000 0.990 90 V HN 0.805 nan 8.190 nan 0.000 0.444 91 K N 2.392 122.747 120.400 -0.075 0.000 2.280 91 K HA -0.130 4.190 4.320 0.000 0.000 0.202 91 K C 1.012 177.586 176.600 -0.043 0.000 1.047 91 K CA 1.396 57.653 56.287 -0.051 0.000 0.942 91 K CB 0.139 32.613 32.500 -0.043 0.000 0.739 91 K HN 0.662 nan 8.250 nan 0.000 0.457 92 D N -0.284 120.084 120.400 -0.054 0.000 2.346 92 D HA 0.070 4.710 4.640 0.000 0.000 0.206 92 D C -0.014 176.276 176.300 -0.017 0.000 1.001 92 D CA 0.304 54.285 54.000 -0.031 0.000 0.871 92 D CB 0.376 41.159 40.800 -0.028 0.000 0.943 92 D HN 0.109 nan 8.370 nan 0.000 0.518 93 L N 1.584 122.793 121.223 -0.024 0.000 2.324 93 L HA 0.411 4.751 4.340 0.000 0.000 0.274 93 L C -2.426 174.446 176.870 0.003 0.000 1.012 93 L CA -1.923 52.919 54.840 0.003 0.000 0.859 93 L CB 1.698 43.771 42.059 0.023 0.000 1.224 93 L HN -0.371 nan 8.230 nan 0.000 0.429 94 P HA 0.089 nan 4.420 nan 0.000 0.266 94 P C 0.863 178.175 177.300 0.020 0.000 1.195 94 P CA 0.498 63.602 63.100 0.007 0.000 0.768 94 P CB 0.849 32.554 31.700 0.009 0.000 0.838 95 G N 1.171 109.983 108.800 0.021 0.000 2.160 95 G HA2 -0.166 3.794 3.960 0.000 0.000 0.244 95 G HA3 -0.166 3.794 3.960 0.000 0.000 0.244 95 G C -0.198 174.741 174.900 0.066 0.000 1.022 95 G CA -0.187 44.940 45.100 0.044 0.000 0.741 95 G HN 0.494 nan 8.290 nan 0.000 0.508 96 V N -0.200 119.741 119.914 0.045 0.000 2.385 96 V HA 0.465 4.585 4.120 0.000 0.000 0.277 96 V C 0.780 176.885 176.094 0.017 0.000 1.012 96 V CA -0.568 61.774 62.300 0.069 0.000 0.832 96 V CB 1.144 32.999 31.823 0.054 0.000 1.028 96 V HN 0.388 nan 8.190 nan 0.000 0.436 97 R N 2.088 122.586 120.500 -0.005 0.000 2.437 97 R HA 0.383 4.723 4.340 0.000 0.000 0.257 97 R C -0.757 175.259 176.300 -0.473 0.000 0.927 97 R CA 0.124 56.048 56.100 -0.293 0.000 1.078 97 R CB 0.587 30.584 30.300 -0.504 0.000 1.161 97 R HN 0.607 nan 8.270 nan 0.000 0.529 98 Y N -1.438 118.915 120.300 0.088 0.000 2.553 98 Y HA 0.446 4.996 4.550 0.000 0.000 0.347 98 Y C -0.119 175.894 175.900 0.188 0.000 1.019 98 Y CA -1.474 56.704 58.100 0.129 0.000 1.032 98 Y CB 1.126 39.631 38.460 0.076 0.000 1.284 98 Y HN -0.128 nan 8.280 nan 0.000 0.466 99 H N 0.668 119.878 119.070 0.232 0.000 2.573 99 H HA 0.588 5.144 4.556 0.000 0.000 0.351 99 H C -0.749 174.678 175.328 0.164 0.000 1.163 99 H CA -0.747 55.423 56.048 0.204 0.000 1.205 99 H CB 1.443 31.297 29.762 0.153 0.000 1.605 99 H HN 0.519 nan 8.280 nan 0.000 0.525 100 I N 2.305 122.998 120.570 0.205 0.000 2.365 100 I HA 0.102 4.272 4.170 0.000 0.000 0.291 100 I C -0.239 175.948 176.117 0.117 0.000 1.004 100 I CA -0.772 60.600 61.300 0.120 0.000 1.311 100 I CB 1.269 39.285 38.000 0.026 0.000 1.401 100 I HN 0.193 nan 8.210 nan 0.000 0.491 101 V N 7.715 127.676 119.914 0.078 0.000 2.387 101 V HA 0.148 4.268 4.120 0.000 0.000 0.260 101 V C 0.632 176.718 176.094 -0.013 0.000 1.054 101 V CA -0.496 61.816 62.300 0.019 0.000 0.967 101 V CB -0.179 31.603 31.823 -0.068 0.000 1.036 101 V HN 0.638 nan 8.190 nan 0.000 0.481 102 R N 4.051 124.560 120.500 0.016 0.000 2.347 102 R HA 0.474 4.814 4.340 0.000 0.000 0.304 102 R C 1.196 177.494 176.300 -0.003 0.000 1.072 102 R CA 0.521 56.640 56.100 0.032 0.000 0.980 102 R CB 0.542 30.904 30.300 0.104 0.000 0.986 102 R HN 1.025 nan 8.270 nan 0.000 0.448 103 G N 1.270 110.060 108.800 -0.016 0.000 2.229 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.189 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.189 103 G C -0.239 174.603 174.900 -0.096 0.000 1.000 103 G CA -0.479 44.598 45.100 -0.039 0.000 0.663 103 G HN 0.424 nan 8.290 nan 0.000 0.493 104 V N 1.252 121.078 119.914 -0.146 0.000 2.604 104 V HA 0.754 4.874 4.120 0.000 0.000 0.305 104 V C 0.801 176.788 176.094 -0.178 0.000 1.043 104 V CA -0.281 61.837 62.300 -0.303 0.000 0.888 104 V CB 0.800 32.288 31.823 -0.559 0.000 0.995 104 V HN 0.556 nan 8.190 nan 0.000 0.429 105 Y N 1.451 121.735 120.300 -0.026 0.000 2.910 105 Y HA -0.344 4.206 4.550 0.000 0.000 0.465 105 Y C 1.159 177.058 175.900 -0.001 0.000 1.207 105 Y CA 0.585 58.678 58.100 -0.013 0.000 2.473 105 Y CB -0.819 37.634 38.460 -0.013 0.000 1.242 105 Y HN 0.601 nan 8.280 nan 0.000 0.634 106 D N 1.252 121.785 120.400 0.222 0.000 2.336 106 D HA 0.284 4.924 4.640 0.000 0.000 0.229 106 D C 0.059 176.417 176.300 0.097 0.000 1.061 106 D CA 1.053 55.124 54.000 0.119 0.000 0.875 106 D CB -0.156 40.697 40.800 0.089 0.000 0.904 106 D HN 0.524 nan 8.370 nan 0.000 0.525 107 A N 0.793 123.670 122.820 0.095 0.000 2.341 107 A HA 0.636 4.956 4.320 0.000 0.000 0.326 107 A C 0.553 178.169 177.584 0.054 0.000 1.402 107 A CA -0.615 51.462 52.037 0.067 0.000 0.957 107 A CB 0.267 19.296 19.000 0.048 0.000 1.151 107 A HN 0.124 nan 8.150 nan 0.000 0.533 108 A N 2.123 124.979 122.820 0.061 0.000 2.520 108 A HA 0.499 4.819 4.320 0.000 0.000 0.235 108 A C 0.914 178.532 177.584 0.055 0.000 1.065 108 A CA 0.485 52.552 52.037 0.051 0.000 0.764 108 A CB 0.091 19.122 19.000 0.051 0.000 1.002 108 A HN 1.534 nan 8.150 nan 0.000 0.502 109 G N 0.408 109.237 108.800 0.049 0.000 2.339 109 G HA2 0.467 4.427 3.960 0.000 0.000 0.287 109 G HA3 0.467 4.427 3.960 0.000 0.000 0.287 109 G C -0.039 174.904 174.900 0.073 0.000 1.163 109 G CA -0.485 44.655 45.100 0.068 0.000 0.872 109 G HN 0.941 nan 8.290 nan 0.000 0.464 110 V N 2.118 122.090 119.914 0.096 0.000 2.717 110 V HA -0.126 3.994 4.120 0.000 0.000 0.302 110 V C 0.977 177.088 176.094 0.029 0.000 1.097 110 V CA 0.757 63.087 62.300 0.051 0.000 1.262 110 V CB -0.314 31.515 31.823 0.009 0.000 0.846 110 V HN 0.755 nan 8.190 nan 0.000 0.485 111 K N 3.436 123.845 120.400 0.014 0.000 2.098 111 K HA 0.352 4.672 4.320 0.000 0.000 0.257 111 K C 0.590 177.187 176.600 -0.005 0.000 0.999 111 K CA -0.291 56.002 56.287 0.009 0.000 0.924 111 K CB 0.585 33.090 32.500 0.009 0.000 1.028 111 K HN 0.726 nan 8.250 nan 0.000 0.466 112 D N 0.154 120.553 120.400 -0.002 0.000 3.079 112 D HA -0.193 4.447 4.640 0.000 0.000 0.214 112 D C -0.704 175.587 176.300 -0.016 0.000 1.145 112 D CA 0.754 54.749 54.000 -0.008 0.000 0.958 112 D CB -0.375 40.418 40.800 -0.012 0.000 1.117 112 D HN 0.313 nan 8.370 nan 0.000 0.416 113 R N 0.627 121.118 120.500 -0.015 0.000 2.298 113 R HA 0.236 4.576 4.340 0.000 0.000 0.310 113 R C 1.244 177.545 176.300 0.001 0.000 1.068 113 R CA 0.248 56.333 56.100 -0.025 0.000 0.957 113 R CB 0.645 30.933 30.300 -0.020 0.000 1.003 113 R HN 0.187 nan 8.270 nan 0.000 0.454 114 K N 2.193 122.593 120.400 -0.000 0.000 2.450 114 K HA 0.160 4.480 4.320 0.000 0.000 0.206 114 K C 0.788 177.402 176.600 0.023 0.000 1.148 114 K CA 0.010 56.304 56.287 0.012 0.000 1.014 114 K CB 0.990 33.494 32.500 0.005 0.000 0.966 114 K HN 0.365 nan 8.250 nan 0.000 0.566 115 K N 0.467 120.885 120.400 0.029 0.000 2.786 115 K HA 0.181 4.501 4.320 0.000 0.000 0.224 115 K C 1.127 177.773 176.600 0.077 0.000 1.089 115 K CA 0.199 56.513 56.287 0.044 0.000 1.162 115 K CB -0.050 32.472 32.500 0.036 0.000 1.585 115 K HN -0.238 nan 8.250 nan 0.000 0.466 116 S N 2.487 118.261 115.700 0.123 0.000 2.981 116 S HA 0.042 4.512 4.470 0.000 0.000 0.235 116 S C 1.144 175.874 174.600 0.218 0.000 0.983 116 S CA 0.257 58.561 58.200 0.174 0.000 1.051 116 S CB -0.482 62.876 63.200 0.263 0.000 0.814 116 S HN 0.223 nan 8.310 nan 0.000 0.518 117 R N 1.566 122.160 120.500 0.157 0.000 2.196 117 R HA -0.250 4.090 4.340 0.000 0.000 0.259 117 R C 2.621 178.988 176.300 0.112 0.000 1.154 117 R CA 2.040 58.224 56.100 0.139 0.000 0.976 117 R CB -0.844 29.502 30.300 0.076 0.000 0.888 117 R HN 0.660 nan 8.270 nan 0.000 0.453 118 S N 0.632 116.368 115.700 0.061 0.000 2.368 118 S HA -0.133 4.337 4.470 0.000 0.000 0.225 118 S C 0.717 175.308 174.600 -0.016 0.000 1.030 118 S CA 0.807 59.018 58.200 0.018 0.000 0.999 118 S CB -0.063 63.139 63.200 0.003 0.000 0.844 118 S HN 0.216 nan 8.310 nan 0.000 0.459 119 K N 0.171 120.537 120.400 -0.057 0.000 2.168 119 K HA 0.333 4.653 4.320 0.000 0.000 0.258 119 K C -0.292 176.180 176.600 -0.212 0.000 1.010 119 K CA -0.047 56.083 56.287 -0.261 0.000 0.929 119 K CB 0.065 32.288 32.500 -0.460 0.000 0.998 119 K HN 0.380 nan 8.250 nan 0.000 0.479 120 Y N -0.884 119.436 120.300 0.033 0.000 4.929 120 Y HA -0.256 4.294 4.550 0.000 0.000 0.253 120 Y C 0.861 176.770 175.900 0.015 0.000 0.946 120 Y CA 0.539 58.659 58.100 0.033 0.000 1.905 120 Y CB -2.090 36.392 38.460 0.037 0.000 1.400 120 Y HN 1.026 nan 8.280 nan 0.000 0.531 121 G N 1.544 110.392 108.800 0.080 0.000 2.290 121 G HA2 -0.099 3.861 3.960 0.000 0.000 0.270 121 G HA3 -0.099 3.861 3.960 0.000 0.000 0.270 121 G C -0.225 174.712 174.900 0.061 0.000 0.891 121 G CA 0.911 46.036 45.100 0.042 0.000 1.321 121 G HN 0.534 nan 8.290 nan 0.000 0.425 122 T N 2.424 117.019 114.554 0.069 0.000 2.906 122 T HA 0.390 4.740 4.350 0.000 0.000 0.302 122 T C 0.505 175.227 174.700 0.037 0.000 1.002 122 T CA -0.783 61.351 62.100 0.056 0.000 0.988 122 T CB 1.184 70.095 68.868 0.071 0.000 0.972 122 T HN 0.561 nan 8.240 nan 0.000 0.447 123 K N 2.056 122.470 120.400 0.024 0.000 2.469 123 K HA 0.110 4.430 4.320 0.000 0.000 0.274 123 K C 0.579 177.189 176.600 0.017 0.000 0.983 123 K CA -0.153 56.144 56.287 0.016 0.000 0.974 123 K CB 0.728 33.234 32.500 0.010 0.000 0.913 123 K HN 0.414 nan 8.250 nan 0.000 0.493 124 K N 3.817 124.225 120.400 0.014 0.000 2.416 124 K HA 0.061 4.382 4.320 0.000 0.000 0.283 124 K C -1.958 174.648 176.600 0.010 0.000 1.037 124 K CA -1.195 55.100 56.287 0.013 0.000 0.995 124 K CB 0.376 32.882 32.500 0.011 0.000 0.938 124 K HN 0.359 nan 8.250 nan 0.000 0.475 125 P HA 0.156 nan 4.420 nan 0.000 0.281 125 P C -1.640 175.664 177.300 0.007 0.000 1.249 125 P CA -0.752 62.352 63.100 0.008 0.000 0.810 125 P CB 0.857 32.562 31.700 0.008 0.000 1.008 126 K N 0.714 121.117 120.400 0.005 0.000 2.349 126 K HA 0.187 4.507 4.320 0.000 0.000 0.289 126 K C 0.436 177.038 176.600 0.004 0.000 1.064 126 K CA -0.165 56.125 56.287 0.004 0.000 0.947 126 K CB -0.123 32.379 32.500 0.004 0.000 1.007 126 K HN 0.454 nan 8.250 nan 0.000 0.478 127 E N 1.919 122.122 120.200 0.004 0.000 2.283 127 E HA 0.647 4.997 4.350 0.000 0.000 0.278 127 E C -0.484 176.118 176.600 0.003 0.000 1.027 127 E CA -1.155 55.247 56.400 0.004 0.000 0.843 127 E CB 1.151 30.853 29.700 0.004 0.000 1.062 127 E HN 0.680 nan 8.360 nan 0.000 0.401 128 A N 1.350 124.172 122.820 0.003 0.000 2.415 128 A HA 0.772 5.092 4.320 0.000 0.000 0.294 128 A C -1.635 175.951 177.584 0.002 0.000 1.019 128 A CA -0.293 51.745 52.037 0.002 0.000 0.603 128 A CB 0.669 19.670 19.000 0.002 0.000 1.382 128 A HN 1.345 nan 8.150 nan 0.000 0.483 129 A N 0.000 122.821 122.820 0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486