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 3ofb_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 1.078 115.632 114.554 0.000 0.000 2.919 2 T HA 0.349 4.699 4.350 -0.000 0.000 0.302 2 T C 2.100 176.800 174.700 0.000 0.000 1.031 2 T CA 0.200 62.300 62.100 0.000 0.000 1.127 2 T CB 1.324 70.192 68.868 0.000 0.000 0.952 2 T HN 1.116 nan 8.240 nan 0.000 0.540 3 V N 1.732 121.646 119.914 0.000 0.000 2.222 3 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 3 V C 2.348 178.442 176.094 0.000 0.000 1.060 3 V CA 1.870 64.170 62.300 0.000 0.000 1.027 3 V CB -0.902 30.922 31.823 0.000 0.000 0.644 3 V HN 0.797 nan 8.190 nan 0.000 0.448 4 N N -0.027 118.673 118.700 0.000 0.000 2.258 4 N HA -0.245 4.494 4.740 -0.000 0.000 0.187 4 N C 1.997 177.507 175.510 0.000 0.000 1.012 4 N CA 2.069 55.119 53.050 0.000 0.000 0.870 4 N CB -0.309 38.178 38.487 0.000 0.000 0.977 4 N HN 0.762 nan 8.380 nan 0.000 0.434 5 Q N 0.197 119.997 119.800 0.000 0.000 2.050 5 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 5 Q C 2.024 178.025 176.000 0.000 0.000 0.980 5 Q CA 1.251 57.055 55.803 0.000 0.000 0.840 5 Q CB 0.007 28.746 28.738 0.000 0.000 0.898 5 Q HN 0.354 nan 8.270 nan 0.000 0.424 6 L N -0.796 120.428 121.223 0.000 0.000 2.240 6 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 6 L C 0.845 177.715 176.870 0.001 0.000 1.106 6 L CA 0.041 54.882 54.840 0.000 0.000 0.793 6 L CB 0.148 42.208 42.059 0.000 0.000 0.927 6 L HN -0.044 nan 8.230 nan 0.000 0.446 7 V N 0.782 120.696 119.914 0.000 0.000 2.159 7 V HA 0.059 4.179 4.120 -0.000 0.000 0.296 7 V C 1.014 177.109 176.094 0.001 0.000 1.762 7 V CA 0.651 62.952 62.300 0.001 0.000 1.708 7 V CB -0.980 30.843 31.823 0.000 0.000 1.484 7 V HN 0.478 nan 8.190 nan 0.000 0.512 8 R N 0.641 121.142 120.500 0.001 0.000 2.380 8 R HA 0.119 4.459 4.340 -0.000 0.000 0.030 8 R C -0.708 175.592 176.300 0.001 0.000 0.818 8 R CA 0.159 56.259 56.100 0.001 0.000 3.287 8 R CB 0.384 30.685 30.300 0.001 0.000 0.949 8 R HN 0.410 nan 8.270 nan 0.000 0.552 9 K N 2.060 122.461 120.400 0.001 0.000 2.613 9 K HA 0.417 4.737 4.320 -0.000 0.000 0.248 9 K C -2.724 173.877 176.600 0.001 0.000 0.959 9 K CA -1.785 54.503 56.287 0.001 0.000 0.855 9 K CB 2.387 34.887 32.500 0.001 0.000 1.143 9 K HN 0.000 nan 8.250 nan 0.000 0.437 10 P HA 0.247 nan 4.420 nan 0.000 0.307 10 P C -0.696 176.604 177.300 0.001 0.000 1.306 10 P CA -0.699 62.401 63.100 0.001 0.000 0.742 10 P CB 0.590 32.291 31.700 0.001 0.000 1.349 11 R N -0.556 119.944 120.500 0.001 0.000 2.298 11 R HA 0.435 4.775 4.340 -0.000 0.000 0.310 11 R C -0.068 176.233 176.300 0.001 0.000 1.068 11 R CA -0.302 55.798 56.100 0.001 0.000 0.957 11 R CB -0.049 30.251 30.300 0.000 0.000 1.003 11 R HN 0.499 nan 8.270 nan 0.000 0.454 12 A N 4.916 127.736 122.820 0.001 0.000 2.736 12 A HA 0.187 4.507 4.320 -0.000 0.000 0.335 12 A C 0.508 178.093 177.584 0.001 0.000 1.446 12 A CA -0.536 51.502 52.037 0.001 0.000 1.028 12 A CB -0.016 18.985 19.000 0.001 0.000 1.154 12 A HN 0.655 nan 8.150 nan 0.000 0.507 13 R N 2.049 122.550 120.500 0.001 0.000 2.389 13 R HA 0.332 4.672 4.340 -0.000 0.000 0.295 13 R C -0.270 176.030 176.300 0.001 0.000 1.075 13 R CA -0.224 55.877 56.100 0.001 0.000 1.005 13 R CB 0.488 30.788 30.300 0.001 0.000 0.987 13 R HN 0.579 nan 8.270 nan 0.000 0.452 14 K N 3.239 123.639 120.400 0.001 0.000 2.274 14 K HA 0.204 4.524 4.320 -0.000 0.000 0.262 14 K C -0.633 175.968 176.600 0.002 0.000 0.961 14 K CA -0.905 55.383 56.287 0.002 0.000 0.833 14 K CB 1.936 34.437 32.500 0.002 0.000 1.102 14 K HN 0.355 nan 8.250 nan 0.000 0.436 15 V N 2.282 122.198 119.914 0.003 0.000 2.442 15 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 15 V C 0.814 176.910 176.094 0.003 0.000 0.989 15 V CA -0.268 62.034 62.300 0.003 0.000 1.123 15 V CB -1.337 30.488 31.823 0.005 0.000 1.008 15 V HN 0.921 nan 8.190 nan 0.000 0.469 16 A N 5.482 128.303 122.820 0.001 0.000 2.599 16 A HA 0.244 4.564 4.320 -0.000 0.000 0.240 16 A C 0.743 178.328 177.584 0.001 0.000 1.109 16 A CA 0.420 52.457 52.037 -0.000 0.000 0.798 16 A CB 0.103 19.101 19.000 -0.003 0.000 1.050 16 A HN 1.146 nan 8.150 nan 0.000 0.518 17 K N 0.497 120.897 120.400 -0.000 0.000 2.164 17 K HA 0.521 4.841 4.320 -0.000 0.000 0.258 17 K C -0.209 176.389 176.600 -0.004 0.000 0.951 17 K CA -0.037 56.251 56.287 0.001 0.000 0.844 17 K CB 1.447 33.949 32.500 0.003 0.000 1.099 17 K HN 0.586 nan 8.250 nan 0.000 0.435 18 S N 1.322 117.020 115.700 -0.003 0.000 2.564 18 S HA 0.016 4.486 4.470 -0.000 0.000 0.278 18 S C 0.358 174.947 174.600 -0.018 0.000 1.333 18 S CA -0.442 57.752 58.200 -0.010 0.000 1.048 18 S CB -0.164 63.032 63.200 -0.007 0.000 0.900 18 S HN 0.813 nan 8.310 nan 0.000 0.505 19 N N 1.827 120.508 118.700 -0.032 0.000 2.295 19 N HA 0.199 4.939 4.740 -0.000 0.000 0.221 19 N C -0.309 175.146 175.510 -0.093 0.000 1.129 19 N CA -0.334 52.682 53.050 -0.058 0.000 0.836 19 N CB 0.456 38.903 38.487 -0.068 0.000 1.040 19 N HN 0.406 nan 8.380 nan 0.000 0.494 20 V N -3.510 116.378 119.914 -0.043 0.000 2.850 20 V HA 0.401 4.521 4.120 -0.000 0.000 0.284 20 V C -2.686 173.433 176.094 0.043 0.000 0.940 20 V CA -1.228 61.083 62.300 0.020 0.000 1.131 20 V CB 0.840 32.718 31.823 0.092 0.000 1.024 20 V HN 0.008 nan 8.190 nan 0.000 0.513 21 P HA 0.333 nan 4.420 nan 0.000 0.253 21 P C 0.781 177.876 177.300 -0.342 0.000 1.508 21 P CA 0.843 63.895 63.100 -0.080 0.000 0.883 21 P CB 0.773 32.471 31.700 -0.002 0.000 1.519 22 A N -0.607 121.981 122.820 -0.387 0.000 2.469 22 A HA 0.311 4.631 4.320 -0.000 0.000 0.245 22 A C 1.513 178.757 177.584 -0.567 0.000 1.221 22 A CA -0.007 51.468 52.037 -0.936 0.000 0.946 22 A CB -0.277 18.276 19.000 -0.745 0.000 1.049 22 A HN 0.182 nan 8.150 nan 0.000 0.529 23 L N -0.806 120.253 121.223 -0.273 0.000 2.664 23 L HA 0.195 4.535 4.340 -0.000 0.000 0.233 23 L C 0.165 176.973 176.870 -0.103 0.000 1.113 23 L CA 0.085 54.832 54.840 -0.155 0.000 0.896 23 L CB -0.151 41.876 42.059 -0.054 0.000 1.163 23 L HN 0.416 nan 8.230 nan 0.000 0.497 24 E N 0.539 120.669 120.200 -0.116 0.000 2.365 24 E HA -0.333 4.017 4.350 -0.000 0.000 0.237 24 E C 0.803 177.390 176.600 -0.021 0.000 1.238 24 E CA 0.318 56.689 56.400 -0.049 0.000 0.718 24 E CB -1.363 28.328 29.700 -0.014 0.000 1.218 24 E HN 0.574 nan 8.360 nan 0.000 0.387 25 A N -2.577 120.230 122.820 -0.021 0.000 3.157 25 A HA -0.234 4.086 4.320 -0.000 0.000 0.237 25 A C 0.314 177.894 177.584 -0.008 0.000 1.330 25 A CA 0.745 52.777 52.037 -0.009 0.000 0.992 25 A CB -2.151 16.848 19.000 -0.003 0.000 1.131 25 A HN 0.557 nan 8.150 nan 0.000 0.781 26 C N 0.572 119.863 119.300 -0.015 0.000 2.322 26 C HA 0.588 5.048 4.460 -0.000 0.000 0.324 26 C C -0.052 174.933 174.990 -0.008 0.000 1.284 26 C CA -0.617 58.394 59.018 -0.012 0.000 1.606 26 C CB 1.149 28.878 27.740 -0.018 0.000 2.251 26 C HN 0.528 nan 8.230 nan 0.000 0.502 27 P HA -0.133 nan 4.420 nan 0.000 0.219 27 P C 0.082 177.387 177.300 0.008 0.000 1.146 27 P CA 1.787 64.890 63.100 0.005 0.000 0.808 27 P CB 0.346 32.048 31.700 0.003 0.000 0.779 28 Q N -2.401 117.397 119.800 -0.003 0.000 2.738 28 Q HA 0.510 4.850 4.340 -0.000 0.000 0.301 28 Q C -0.985 174.998 176.000 -0.029 0.000 0.901 28 Q CA -0.848 54.950 55.803 -0.009 0.000 0.756 28 Q CB 1.390 30.130 28.738 0.003 0.000 1.463 28 Q HN -0.200 nan 8.270 nan 0.000 0.432 29 K N 0.359 120.732 120.400 -0.045 0.000 2.555 29 K HA 0.498 4.818 4.320 -0.000 0.000 0.279 29 K C -1.121 175.454 176.600 -0.042 0.000 0.986 29 K CA -0.753 55.505 56.287 -0.050 0.000 0.880 29 K CB 3.163 35.614 32.500 -0.082 0.000 1.474 29 K HN 0.674 nan 8.250 nan 0.000 0.433 30 R N -0.066 120.417 120.500 -0.029 0.000 2.486 30 R HA 0.608 4.948 4.340 -0.000 0.000 0.286 30 R C -0.386 175.898 176.300 -0.027 0.000 0.999 30 R CA -0.334 55.754 56.100 -0.020 0.000 0.993 30 R CB 1.183 31.479 30.300 -0.008 0.000 1.084 30 R HN 0.732 nan 8.270 nan 0.000 0.487 31 G N 1.150 109.934 108.800 -0.026 0.000 2.617 31 G HA2 0.330 4.290 3.960 -0.000 0.000 0.306 31 G HA3 0.330 4.290 3.960 -0.000 0.000 0.306 31 G C 0.268 175.155 174.900 -0.022 0.000 1.360 31 G CA -0.686 44.396 45.100 -0.030 0.000 0.983 31 G HN 0.480 nan 8.290 nan 0.000 0.496 32 V N 0.914 120.815 119.914 -0.021 0.000 2.913 32 V HA -0.043 4.077 4.120 -0.000 0.000 0.260 32 V C 1.651 177.716 176.094 -0.048 0.000 1.098 32 V CA 0.920 63.210 62.300 -0.016 0.000 1.121 32 V CB -0.997 30.822 31.823 -0.008 0.000 0.714 32 V HN 1.332 nan 8.190 nan 0.000 0.487 33 C N 1.362 120.624 119.300 -0.064 0.000 2.299 33 C HA -0.223 4.237 4.460 -0.000 0.000 0.261 33 C C 1.571 176.474 174.990 -0.146 0.000 0.903 33 C CA 0.499 59.464 59.018 -0.088 0.000 2.904 33 C CB -2.015 25.685 27.740 -0.068 0.000 1.688 33 C HN 0.701 nan 8.230 nan 0.000 0.349 34 T N 5.196 119.658 114.554 -0.153 0.000 2.508 34 T HA 0.030 4.380 4.350 -0.000 0.000 0.249 34 T C 1.121 175.690 174.700 -0.219 0.000 1.173 34 T CA 1.357 63.337 62.100 -0.200 0.000 1.275 34 T CB -0.053 68.722 68.868 -0.155 0.000 0.883 34 T HN 0.819 nan 8.240 nan 0.000 0.394 35 R N 0.598 120.959 120.500 -0.230 0.000 2.923 35 R HA 0.625 4.965 4.340 -0.000 0.000 0.252 35 R C -0.818 175.315 176.300 -0.278 0.000 1.130 35 R CA -0.996 54.928 56.100 -0.294 0.000 1.043 35 R CB 1.036 31.059 30.300 -0.461 0.000 1.205 35 R HN 0.341 nan 8.270 nan 0.000 0.495 36 V N -1.224 118.531 119.914 -0.266 0.000 2.315 36 V HA 0.472 4.592 4.120 -0.000 0.000 0.265 36 V C -0.250 175.806 176.094 -0.064 0.000 1.019 36 V CA -0.897 61.312 62.300 -0.153 0.000 0.824 36 V CB -0.134 31.639 31.823 -0.084 0.000 1.072 36 V HN 0.578 nan 8.190 nan 0.000 0.448 37 Y N 2.481 122.763 120.300 -0.031 0.000 2.330 37 Y HA 0.584 5.134 4.550 -0.000 0.000 0.387 37 Y C 1.406 177.289 175.900 -0.027 0.000 1.365 37 Y CA 0.191 58.279 58.100 -0.021 0.000 1.828 37 Y CB 1.337 39.786 38.460 -0.018 0.000 1.696 37 Y HN 0.693 nan 8.280 nan 0.000 0.616 38 T N -1.957 112.705 114.554 0.179 0.000 3.523 38 T HA 0.126 4.476 4.350 -0.000 0.000 0.265 38 T C -0.580 174.128 174.700 0.013 0.000 0.986 38 T CA -0.774 61.362 62.100 0.060 0.000 1.616 38 T CB -0.245 68.655 68.868 0.054 0.000 0.803 38 T HN 0.680 nan 8.240 nan 0.000 0.603 39 T N 1.367 115.925 114.554 0.007 0.000 2.726 39 T HA 0.529 4.879 4.350 -0.000 0.000 0.294 39 T C 0.561 175.261 174.700 -0.001 0.000 1.013 39 T CA 0.277 62.367 62.100 -0.015 0.000 0.996 39 T CB 0.643 69.509 68.868 -0.004 0.000 1.016 39 T HN 0.848 nan 8.240 nan 0.000 0.529 40 T N 0.873 115.425 114.554 -0.004 0.000 2.859 40 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 40 T C -2.734 171.979 174.700 0.021 0.000 1.005 40 T CA -1.811 60.294 62.100 0.009 0.000 1.025 40 T CB 1.104 69.972 68.868 -0.001 0.000 0.977 40 T HN 0.613 nan 8.240 nan 0.000 0.458 41 P HA 0.159 nan 4.420 nan 0.000 0.268 41 P C 0.127 177.442 177.300 0.025 0.000 1.205 41 P CA -0.459 62.665 63.100 0.040 0.000 0.771 41 P CB 0.848 32.577 31.700 0.049 0.000 0.858 42 K N 2.373 122.787 120.400 0.023 0.000 2.343 42 K HA -0.018 4.302 4.320 -0.000 0.000 0.250 42 K C 0.578 177.186 176.600 0.013 0.000 1.087 42 K CA -0.050 56.246 56.287 0.014 0.000 0.853 42 K CB 0.174 32.681 32.500 0.012 0.000 1.133 42 K HN 0.340 nan 8.250 nan 0.000 0.509 43 K N -1.703 118.702 120.400 0.008 0.000 1.850 43 K HA -0.175 4.145 4.320 -0.000 0.000 0.415 43 K C -1.789 174.816 176.600 0.008 0.000 1.767 43 K CA 1.105 57.397 56.287 0.007 0.000 0.759 43 K CB -2.343 30.162 32.500 0.008 0.000 1.141 43 K HN 0.691 nan 8.250 nan 0.000 0.757 44 P HA -0.005 nan 4.420 nan 0.000 0.245 44 P C -0.252 177.055 177.300 0.011 0.000 1.212 44 P CA 0.602 63.706 63.100 0.008 0.000 0.774 44 P CB 0.076 31.780 31.700 0.007 0.000 0.999 45 N N 0.792 119.501 118.700 0.014 0.000 2.419 45 N HA 0.163 4.903 4.740 -0.000 0.000 0.264 45 N C -0.287 175.235 175.510 0.021 0.000 1.031 45 N CA 0.196 53.258 53.050 0.020 0.000 0.951 45 N CB 1.224 39.727 38.487 0.026 0.000 1.101 45 N HN -0.028 nan 8.380 nan 0.000 0.488 46 S N 1.234 116.946 115.700 0.020 0.000 2.472 46 S HA 0.879 5.349 4.470 -0.000 0.000 0.303 46 S C -0.605 174.009 174.600 0.023 0.000 1.099 46 S CA -0.237 57.974 58.200 0.018 0.000 1.077 46 S CB 0.844 64.051 63.200 0.012 0.000 1.031 46 S HN 0.771 nan 8.310 nan 0.000 0.487 47 A N 2.948 125.782 122.820 0.023 0.000 2.396 47 A HA 0.480 4.800 4.320 -0.000 0.000 0.291 47 A C -2.225 175.374 177.584 0.024 0.000 1.021 47 A CA -0.753 51.300 52.037 0.026 0.000 0.563 47 A CB -0.029 18.994 19.000 0.038 0.000 1.507 47 A HN 1.374 nan 8.150 nan 0.000 0.646 48 L N -1.526 119.712 121.223 0.025 0.000 2.406 48 L HA 0.866 5.206 4.340 -0.000 0.000 0.270 48 L C -0.355 176.525 176.870 0.018 0.000 0.982 48 L CA -0.757 54.094 54.840 0.018 0.000 0.843 48 L CB 1.527 43.593 42.059 0.011 0.000 1.225 48 L HN 0.563 nan 8.230 nan 0.000 0.412 49 R N 1.906 122.414 120.500 0.013 0.000 2.297 49 R HA 0.421 4.761 4.340 -0.000 0.000 0.308 49 R C -0.561 175.658 176.300 -0.134 0.000 1.029 49 R CA -0.588 55.493 56.100 -0.031 0.000 0.929 49 R CB 0.868 31.197 30.300 0.047 0.000 1.046 49 R HN 0.341 nan 8.270 nan 0.000 0.461 50 K N 1.763 122.029 120.400 -0.223 0.000 2.383 50 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 50 K C -0.600 175.767 176.600 -0.389 0.000 1.051 50 K CA 0.041 56.207 56.287 -0.202 0.000 0.974 50 K CB 0.728 33.188 32.500 -0.067 0.000 0.968 50 K HN 0.233 nan 8.250 nan 0.000 0.475 51 V N 1.779 121.566 119.914 -0.212 0.000 3.159 51 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 51 V C -1.037 174.992 176.094 -0.107 0.000 1.190 51 V CA -1.039 61.158 62.300 -0.170 0.000 1.037 51 V CB 2.250 34.031 31.823 -0.070 0.000 1.060 51 V HN 0.983 nan 8.190 nan 0.000 0.437 52 C N 1.522 120.773 119.300 -0.081 0.000 2.608 52 C HA 0.856 5.316 4.460 -0.000 0.000 0.325 52 C C -0.534 174.421 174.990 -0.058 0.000 1.147 52 C CA -1.034 57.928 59.018 -0.092 0.000 1.359 52 C CB 1.218 28.882 27.740 -0.127 0.000 1.912 52 C HN 0.964 nan 8.230 nan 0.000 0.466 53 R N 2.363 122.810 120.500 -0.090 0.000 2.449 53 R HA 0.617 4.957 4.340 -0.000 0.000 0.296 53 R C -0.703 175.551 176.300 -0.076 0.000 1.047 53 R CA 0.181 56.240 56.100 -0.069 0.000 1.018 53 R CB 0.138 30.371 30.300 -0.112 0.000 0.962 53 R HN 0.826 nan 8.270 nan 0.000 0.428 54 V N 5.514 125.400 119.914 -0.047 0.000 2.638 54 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 54 V C -0.079 175.991 176.094 -0.040 0.000 1.052 54 V CA -0.913 61.354 62.300 -0.055 0.000 0.885 54 V CB 1.740 33.530 31.823 -0.055 0.000 0.999 54 V HN 0.706 nan 8.190 nan 0.000 0.424 55 R N 4.078 124.553 120.500 -0.042 0.000 2.198 55 R HA 0.545 4.885 4.340 -0.000 0.000 0.339 55 R C -0.597 175.696 176.300 -0.011 0.000 1.020 55 R CA -0.392 55.696 56.100 -0.021 0.000 0.864 55 R CB 0.591 30.872 30.300 -0.031 0.000 1.105 55 R HN 0.681 nan 8.270 nan 0.000 0.463 56 L N 2.123 123.353 121.223 0.012 0.000 2.479 56 L HA 0.158 4.498 4.340 -0.000 0.000 0.248 56 L C 1.613 178.502 176.870 0.032 0.000 1.205 56 L CA -0.072 54.775 54.840 0.012 0.000 0.817 56 L CB 0.996 43.065 42.059 0.015 0.000 1.162 56 L HN 0.694 nan 8.230 nan 0.000 0.486 57 T N -2.202 112.368 114.554 0.027 0.000 3.054 57 T HA -0.058 4.292 4.350 -0.000 0.000 0.259 57 T C 1.346 176.076 174.700 0.049 0.000 1.092 57 T CA 0.606 62.722 62.100 0.027 0.000 1.121 57 T CB -0.323 68.554 68.868 0.015 0.000 0.912 57 T HN 0.642 nan 8.240 nan 0.000 0.489 58 N N 1.776 120.532 118.700 0.093 0.000 2.459 58 N HA 0.165 4.905 4.740 -0.000 0.000 0.181 58 N C 1.589 177.183 175.510 0.139 0.000 1.046 58 N CA 1.149 54.292 53.050 0.155 0.000 0.904 58 N CB -0.523 38.122 38.487 0.263 0.000 0.964 58 N HN 0.558 nan 8.380 nan 0.000 0.444 59 G N -0.902 107.968 108.800 0.117 0.000 2.436 59 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.204 59 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.204 59 G C -0.159 174.740 174.900 -0.001 0.000 1.026 59 G CA -0.245 44.853 45.100 -0.002 0.000 0.658 59 G HN 0.204 nan 8.290 nan 0.000 0.499 60 F N 2.956 122.884 119.950 -0.036 0.000 2.635 60 F HA 0.339 4.866 4.527 -0.000 0.000 0.379 60 F C 1.317 177.089 175.800 -0.047 0.000 1.094 60 F CA 0.947 58.926 58.000 -0.035 0.000 1.300 60 F CB 0.382 39.356 39.000 -0.043 0.000 1.035 60 F HN 0.405 nan 8.300 nan 0.000 0.581 61 E N 2.108 122.380 120.200 0.119 0.000 2.400 61 E HA 0.476 4.826 4.350 -0.000 0.000 0.232 61 E C -0.856 175.787 176.600 0.072 0.000 0.988 61 E CA -0.762 55.672 56.400 0.058 0.000 0.823 61 E CB 0.893 30.602 29.700 0.016 0.000 1.246 61 E HN 0.435 nan 8.360 nan 0.000 0.441 62 V N 0.670 120.622 119.914 0.063 0.000 2.713 62 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 62 V C 0.277 176.410 176.094 0.065 0.000 1.052 62 V CA -0.343 62.008 62.300 0.085 0.000 0.967 62 V CB 1.639 33.509 31.823 0.078 0.000 1.019 62 V HN 0.611 nan 8.190 nan 0.000 0.459 63 T N 2.022 116.640 114.554 0.106 0.000 2.897 63 T HA 0.599 4.948 4.350 -0.000 0.000 0.294 63 T C 0.040 174.821 174.700 0.136 0.000 1.004 63 T CA 0.109 62.264 62.100 0.091 0.000 1.106 63 T CB 1.177 70.100 68.868 0.093 0.000 0.949 63 T HN 1.561 nan 8.240 nan 0.000 0.520 64 S N 2.325 118.082 115.700 0.095 0.000 2.571 64 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 64 S C -1.125 173.547 174.600 0.120 0.000 1.128 64 S CA -0.938 57.341 58.200 0.133 0.000 0.970 64 S CB 0.883 64.145 63.200 0.104 0.000 1.039 64 S HN 0.753 nan 8.310 nan 0.000 0.485 65 Y N 4.839 125.153 120.300 0.023 0.000 2.497 65 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 65 Y C 0.156 176.126 175.900 0.117 0.000 1.199 65 Y CA -0.028 58.112 58.100 0.067 0.000 1.425 65 Y CB 0.447 38.957 38.460 0.083 0.000 1.291 65 Y HN 0.607 nan 8.280 nan 0.000 0.562 66 I N 6.817 127.319 120.570 -0.113 0.000 2.316 66 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 66 I C 0.803 177.060 176.117 0.233 0.000 1.107 66 I CA -0.422 60.891 61.300 0.021 0.000 1.219 66 I CB -0.138 37.731 38.000 -0.218 0.000 1.455 66 I HN 0.805 nan 8.210 nan 0.000 0.498 67 G N 3.795 112.938 108.800 0.571 0.000 2.441 67 G HA2 0.490 4.450 3.960 -0.000 0.000 0.243 67 G HA3 0.490 4.450 3.960 -0.000 0.000 0.243 67 G C 0.298 175.352 174.900 0.256 0.000 1.281 67 G CA 0.395 45.803 45.100 0.513 0.000 0.854 67 G HN 0.896 nan 8.290 nan 0.000 0.560 68 G N 0.531 109.368 108.800 0.063 0.000 2.428 68 G HA2 0.024 3.984 3.960 -0.000 0.000 0.681 68 G HA3 0.024 3.984 3.960 -0.000 0.000 0.681 68 G C -0.457 174.366 174.900 -0.129 0.000 1.340 68 G CA -0.441 44.515 45.100 -0.239 0.000 0.915 68 G HN 0.768 nan 8.290 nan 0.000 0.645 69 E N 0.482 120.564 120.200 -0.197 0.000 1.964 69 E HA 0.493 4.843 4.350 -0.000 0.000 0.264 69 E C 0.629 177.197 176.600 -0.054 0.000 1.120 69 E CA 0.533 56.873 56.400 -0.100 0.000 1.061 69 E CB -0.296 29.333 29.700 -0.118 0.000 1.190 69 E HN 2.191 nan 8.360 nan 0.000 0.459 70 G N 2.873 111.665 108.800 -0.014 0.000 3.434 70 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 70 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 70 G C -0.814 174.087 174.900 0.001 0.000 1.099 70 G CA -0.339 44.740 45.100 -0.035 0.000 0.931 70 G HN 0.681 nan 8.290 nan 0.000 0.520 71 H N -0.669 118.390 119.070 -0.019 0.000 2.812 71 H HA 0.777 5.333 4.556 -0.000 0.000 0.355 71 H C 0.924 176.249 175.328 -0.005 0.000 1.207 71 H CA -0.547 55.496 56.048 -0.008 0.000 1.217 71 H CB 1.194 30.952 29.762 -0.007 0.000 1.874 71 H HN 0.452 nan 8.280 nan 0.000 0.581 72 N N 0.114 118.924 118.700 0.184 0.000 2.220 72 N HA 0.103 4.843 4.740 -0.000 0.000 0.195 72 N C -0.474 175.169 175.510 0.222 0.000 1.123 72 N CA -0.380 52.734 53.050 0.107 0.000 0.874 72 N CB 0.521 39.049 38.487 0.069 0.000 0.995 72 N HN 0.328 nan 8.380 nan 0.000 0.498 73 L N 2.124 123.636 121.223 0.480 0.000 2.654 73 L HA -0.025 4.315 4.340 -0.000 0.000 0.271 73 L C 0.595 177.559 176.870 0.157 0.000 1.169 73 L CA -0.012 54.948 54.840 0.200 0.000 0.947 73 L CB 0.387 42.413 42.059 -0.055 0.000 1.232 73 L HN 0.414 nan 8.230 nan 0.000 0.486 74 Q N 2.750 122.601 119.800 0.085 0.000 3.014 74 Q HA 0.215 4.555 4.340 -0.000 0.000 0.208 74 Q C 0.840 176.854 176.000 0.023 0.000 1.154 74 Q CA -0.264 55.575 55.803 0.059 0.000 0.459 74 Q CB 0.281 29.050 28.738 0.053 0.000 5.395 74 Q HN 0.474 nan 8.270 nan 0.000 0.328 75 E N 0.474 120.693 120.200 0.031 0.000 2.226 75 E HA 0.018 4.368 4.350 -0.000 0.000 0.238 75 E C 1.712 178.302 176.600 -0.016 0.000 0.859 75 E CA 0.348 56.747 56.400 -0.002 0.000 1.114 75 E CB -0.804 28.928 29.700 0.054 0.000 1.184 75 E HN 0.440 nan 8.360 nan 0.000 0.517 76 H N 1.863 120.921 119.070 -0.020 0.000 2.566 76 H HA -0.017 4.539 4.556 -0.000 0.000 0.285 76 H C 0.111 175.431 175.328 -0.014 0.000 1.041 76 H CA 0.576 56.613 56.048 -0.018 0.000 1.207 76 H CB -0.273 29.481 29.762 -0.014 0.000 1.353 76 H HN 0.074 nan 8.280 nan 0.000 0.604 77 S N 1.612 117.358 115.700 0.077 0.000 2.737 77 S HA 0.106 4.576 4.470 -0.000 0.000 0.315 77 S C 0.807 175.420 174.600 0.021 0.000 1.236 77 S CA -0.420 57.806 58.200 0.044 0.000 1.093 77 S CB 0.049 63.268 63.200 0.032 0.000 0.832 77 S HN 0.230 nan 8.310 nan 0.000 0.507 78 V N 3.111 123.041 119.914 0.026 0.000 2.715 78 V HA 0.622 4.742 4.120 -0.000 0.000 0.299 78 V C 0.274 176.372 176.094 0.007 0.000 1.054 78 V CA -0.754 61.553 62.300 0.012 0.000 1.077 78 V CB -0.409 31.424 31.823 0.017 0.000 0.972 78 V HN 0.907 nan 8.190 nan 0.000 0.484 79 I N 1.646 122.215 120.570 -0.002 0.000 3.457 79 I HA 0.724 4.894 4.170 -0.000 0.000 0.307 79 I C -1.194 174.922 176.117 -0.001 0.000 1.138 79 I CA -1.386 59.915 61.300 0.001 0.000 0.974 79 I CB 2.261 40.260 38.000 -0.003 0.000 1.324 79 I HN 0.609 nan 8.210 nan 0.000 0.485 80 L N 2.722 123.950 121.223 0.008 0.000 2.353 80 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 80 L C -0.623 176.257 176.870 0.015 0.000 1.003 80 L CA -0.299 54.545 54.840 0.007 0.000 0.862 80 L CB 0.947 43.014 42.059 0.014 0.000 1.221 80 L HN 0.578 nan 8.230 nan 0.000 0.430 81 I N 4.242 124.807 120.570 -0.008 0.000 2.634 81 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 81 I C 0.943 177.077 176.117 0.028 0.000 1.124 81 I CA 0.183 61.481 61.300 -0.002 0.000 1.417 81 I CB 1.078 39.016 38.000 -0.103 0.000 1.396 81 I HN 0.881 nan 8.210 nan 0.000 0.571 82 R N 4.969 125.531 120.500 0.103 0.000 2.009 82 R HA 0.357 4.697 4.340 -0.000 0.000 0.206 82 R C 0.217 176.624 176.300 0.178 0.000 1.356 82 R CA 0.676 56.849 56.100 0.122 0.000 1.088 82 R CB 0.207 30.591 30.300 0.140 0.000 0.959 82 R HN 0.793 nan 8.270 nan 0.000 0.469 83 G N -0.137 108.820 108.800 0.262 0.000 2.328 83 G HA2 0.181 4.141 3.960 -0.000 0.000 0.244 83 G HA3 0.181 4.141 3.960 -0.000 0.000 0.244 83 G C -0.655 174.317 174.900 0.120 0.000 1.317 83 G CA -0.529 44.735 45.100 0.272 0.000 1.261 83 G HN 0.634 nan 8.290 nan 0.000 0.648 84 G N 0.518 109.352 108.800 0.057 0.000 2.687 84 G HA2 0.694 4.654 3.960 -0.000 0.000 0.301 84 G HA3 0.694 4.654 3.960 -0.000 0.000 0.301 84 G C 0.081 174.816 174.900 -0.274 0.000 1.416 84 G CA -0.687 44.440 45.100 0.045 0.000 1.005 84 G HN 0.540 nan 8.290 nan 0.000 0.509 85 R N 0.162 120.550 120.500 -0.186 0.000 2.919 85 R HA 0.443 4.783 4.340 -0.000 0.000 0.284 85 R C -0.669 175.523 176.300 -0.181 0.000 1.104 85 R CA 0.044 56.014 56.100 -0.216 0.000 1.207 85 R CB 0.549 30.763 30.300 -0.143 0.000 1.162 85 R HN 0.286 nan 8.270 nan 0.000 0.561 86 V N 1.837 121.670 119.914 -0.134 0.000 2.559 86 V HA 0.131 4.251 4.120 -0.000 0.000 0.289 86 V C -0.068 176.003 176.094 -0.040 0.000 1.036 86 V CA -0.716 61.535 62.300 -0.081 0.000 0.887 86 V CB 1.429 33.209 31.823 -0.072 0.000 1.022 86 V HN 0.757 nan 8.190 nan 0.000 0.442 87 K N 2.252 122.634 120.400 -0.029 0.000 3.358 87 K HA 0.105 4.425 4.320 -0.000 0.000 0.297 87 K C -0.095 176.504 176.600 -0.001 0.000 1.064 87 K CA 0.476 56.752 56.287 -0.018 0.000 1.144 87 K CB 0.023 32.513 32.500 -0.017 0.000 1.289 87 K HN 0.775 nan 8.250 nan 0.000 0.372 88 D N -0.688 119.719 120.400 0.010 0.000 2.107 88 D HA 0.106 4.746 4.640 -0.000 0.000 0.458 88 D C -1.122 175.202 176.300 0.041 0.000 0.958 88 D CA -0.111 53.907 54.000 0.029 0.000 0.966 88 D CB 0.601 41.429 40.800 0.048 0.000 1.526 88 D HN 0.094 nan 8.370 nan 0.000 0.505 89 L N 3.067 124.316 121.223 0.044 0.000 2.325 89 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 89 L C -2.309 174.576 176.870 0.025 0.000 1.004 89 L CA -1.860 53.012 54.840 0.055 0.000 0.823 89 L CB 1.249 43.374 42.059 0.110 0.000 1.236 89 L HN -0.157 nan 8.230 nan 0.000 0.415 90 P HA 0.056 nan 4.420 nan 0.000 0.260 90 P C 0.962 178.270 177.300 0.013 0.000 1.185 90 P CA 0.701 63.808 63.100 0.011 0.000 0.763 90 P CB 0.671 32.380 31.700 0.014 0.000 0.776 91 G N 2.620 111.418 108.800 -0.004 0.000 2.228 91 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.270 91 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.270 91 G C 0.232 175.121 174.900 -0.018 0.000 0.976 91 G CA 0.126 45.223 45.100 -0.004 0.000 0.636 91 G HN 0.528 nan 8.290 nan 0.000 0.542 92 V N 1.642 121.544 119.914 -0.019 0.000 2.341 92 V HA 0.235 4.355 4.120 -0.000 0.000 0.248 92 V C 1.440 177.434 176.094 -0.167 0.000 1.107 92 V CA 0.689 62.974 62.300 -0.026 0.000 1.069 92 V CB 0.248 32.092 31.823 0.034 0.000 1.177 92 V HN 0.466 nan 8.190 nan 0.000 0.492 93 R N 3.123 123.422 120.500 -0.335 0.000 2.507 93 R HA 0.352 4.692 4.340 -0.000 0.000 0.298 93 R C -0.835 174.831 176.300 -1.056 0.000 0.999 93 R CA 0.023 55.703 56.100 -0.700 0.000 1.082 93 R CB 0.344 30.137 30.300 -0.846 0.000 1.246 93 R HN 0.612 nan 8.270 nan 0.000 0.553 94 Y N -1.557 118.630 120.300 -0.190 0.000 2.689 94 Y HA 0.421 4.971 4.550 -0.000 0.000 0.333 94 Y C -0.143 175.570 175.900 -0.312 0.000 1.190 94 Y CA -1.219 56.772 58.100 -0.182 0.000 1.063 94 Y CB 1.341 39.758 38.460 -0.072 0.000 1.294 94 Y HN -0.083 nan 8.280 nan 0.000 0.466 95 H N -1.380 117.828 119.070 0.231 0.000 2.894 95 H HA 0.637 5.192 4.556 -0.000 0.000 0.368 95 H C -1.102 174.313 175.328 0.145 0.000 1.181 95 H CA -1.176 54.982 56.048 0.184 0.000 1.146 95 H CB 1.997 31.830 29.762 0.118 0.000 1.839 95 H HN 0.595 nan 8.280 nan 0.000 0.557 96 T N 0.298 115.027 114.554 0.292 0.000 2.837 96 T HA 0.271 4.621 4.350 -0.000 0.000 0.285 96 T C 0.425 175.215 174.700 0.151 0.000 0.984 96 T CA -1.020 61.179 62.100 0.164 0.000 1.049 96 T CB 1.017 69.948 68.868 0.105 0.000 0.947 96 T HN 0.465 nan 8.240 nan 0.000 0.472 97 V N 1.131 121.105 119.914 0.100 0.000 2.008 97 V HA 0.296 4.416 4.120 -0.000 0.000 0.262 97 V C 0.735 176.875 176.094 0.077 0.000 1.580 97 V CA -1.165 61.181 62.300 0.077 0.000 1.515 97 V CB -1.184 30.669 31.823 0.049 0.000 1.474 97 V HN 0.693 nan 8.190 nan 0.000 0.504 98 R N 2.678 123.244 120.500 0.110 0.000 2.543 98 R HA 0.009 4.349 4.340 -0.000 0.000 0.280 98 R C 1.476 177.830 176.300 0.089 0.000 0.885 98 R CA 1.422 57.593 56.100 0.119 0.000 1.130 98 R CB -0.433 29.982 30.300 0.192 0.000 0.871 98 R HN 1.296 nan 8.270 nan 0.000 0.424 99 G N 0.656 109.499 108.800 0.073 0.000 2.424 99 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.207 99 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.207 99 G C 0.033 174.958 174.900 0.041 0.000 1.061 99 G CA 0.000 45.134 45.100 0.055 0.000 0.657 99 G HN 0.914 nan 8.290 nan 0.000 0.508 100 A N 1.368 124.211 122.820 0.038 0.000 2.327 100 A HA 0.831 5.151 4.320 -0.000 0.000 0.283 100 A C 1.114 178.715 177.584 0.028 0.000 1.127 100 A CA 0.466 52.520 52.037 0.029 0.000 0.810 100 A CB 0.584 19.598 19.000 0.024 0.000 1.066 100 A HN 1.685 nan 8.150 nan 0.000 0.492 101 L N 0.398 121.634 121.223 0.022 0.000 7.336 101 L HA -0.261 4.079 4.340 -0.000 0.000 0.172 101 L C 0.918 177.803 176.870 0.025 0.000 1.169 101 L CA 1.386 56.238 54.840 0.021 0.000 1.369 101 L CB -1.292 40.778 42.059 0.017 0.000 2.701 101 L HN 0.985 nan 8.230 nan 0.000 1.115 102 D N -0.538 119.877 120.400 0.024 0.000 2.357 102 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 102 D C 0.994 177.315 176.300 0.035 0.000 0.973 102 D CA 1.020 55.037 54.000 0.028 0.000 0.912 102 D CB -0.207 40.610 40.800 0.028 0.000 0.900 102 D HN 0.397 nan 8.370 nan 0.000 0.501 103 C N 2.310 121.631 119.300 0.036 0.000 2.520 103 C HA 0.298 4.758 4.460 -0.000 0.000 0.369 103 C C 0.974 175.997 174.990 0.054 0.000 1.244 103 C CA -0.874 58.172 59.018 0.046 0.000 1.677 103 C CB -1.925 25.842 27.740 0.044 0.000 2.324 103 C HN 0.326 nan 8.230 nan 0.000 0.557 104 S N 5.278 121.014 115.700 0.060 0.000 2.573 104 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 104 S C 0.676 175.317 174.600 0.067 0.000 1.346 104 S CA 0.157 58.391 58.200 0.056 0.000 1.034 104 S CB 0.881 64.112 63.200 0.052 0.000 0.879 104 S HN 1.162 nan 8.310 nan 0.000 0.528 105 G N 0.539 109.376 108.800 0.062 0.000 2.634 105 G HA2 0.424 4.384 3.960 -0.000 0.000 0.255 105 G HA3 0.424 4.384 3.960 -0.000 0.000 0.255 105 G C -0.513 174.428 174.900 0.068 0.000 1.205 105 G CA -0.822 44.324 45.100 0.078 0.000 0.884 105 G HN 0.906 nan 8.290 nan 0.000 0.549 106 V N 1.550 121.509 119.914 0.074 0.000 2.427 106 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 106 V C 0.125 176.232 176.094 0.022 0.000 1.046 106 V CA -0.738 61.579 62.300 0.028 0.000 0.970 106 V CB 0.426 32.228 31.823 -0.035 0.000 1.001 106 V HN 0.816 nan 8.190 nan 0.000 0.476 107 K N 4.235 124.641 120.400 0.011 0.000 2.489 107 K HA 0.159 4.479 4.320 -0.000 0.000 0.278 107 K C 0.275 176.877 176.600 0.004 0.000 1.000 107 K CA 0.064 56.357 56.287 0.009 0.000 1.012 107 K CB -0.107 32.395 32.500 0.002 0.000 0.903 107 K HN 0.603 nan 8.250 nan 0.000 0.485 108 D N -0.286 120.120 120.400 0.010 0.000 3.077 108 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 108 D C -0.681 175.627 176.300 0.013 0.000 1.125 108 D CA 0.727 54.732 54.000 0.008 0.000 0.970 108 D CB -0.410 40.390 40.800 0.000 0.000 1.110 108 D HN 0.529 nan 8.370 nan 0.000 0.419 109 R N 0.726 121.241 120.500 0.025 0.000 2.449 109 R HA 0.137 4.477 4.340 -0.000 0.000 0.296 109 R C 1.405 177.734 176.300 0.049 0.000 1.047 109 R CA 0.322 56.449 56.100 0.046 0.000 1.018 109 R CB 0.901 31.258 30.300 0.094 0.000 0.962 109 R HN 0.020 nan 8.270 nan 0.000 0.428 110 K N 1.036 121.462 120.400 0.045 0.000 2.350 110 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 110 K C 0.497 177.122 176.600 0.041 0.000 1.084 110 K CA 0.668 56.976 56.287 0.036 0.000 0.967 110 K CB 0.422 32.937 32.500 0.025 0.000 0.950 110 K HN 0.476 nan 8.250 nan 0.000 0.512 111 Q N -0.620 119.212 119.800 0.054 0.000 2.345 111 Q HA 0.544 4.884 4.340 -0.000 0.000 0.268 111 Q C -0.969 175.074 176.000 0.072 0.000 1.054 111 Q CA -0.194 55.639 55.803 0.051 0.000 0.835 111 Q CB 1.613 30.377 28.738 0.042 0.000 1.339 111 Q HN 0.233 nan 8.270 nan 0.000 0.447 112 A N 2.511 125.352 122.820 0.036 0.000 2.846 112 A HA -0.230 4.090 4.320 -0.000 0.000 0.287 112 A C 0.523 178.097 177.584 -0.016 0.000 1.469 112 A CA 1.313 53.352 52.037 0.004 0.000 0.757 112 A CB -1.536 17.474 19.000 0.017 0.000 1.033 112 A HN 0.979 nan 8.150 nan 0.000 0.516 113 R N 0.052 120.556 120.500 0.008 0.000 2.119 113 R HA -0.016 4.324 4.340 -0.000 0.000 0.222 113 R C 2.271 178.555 176.300 -0.027 0.000 1.088 113 R CA 1.165 57.282 56.100 0.028 0.000 0.984 113 R CB -0.234 30.093 30.300 0.045 0.000 0.884 113 R HN 0.627 nan 8.270 nan 0.000 0.447 114 S N 1.515 117.183 115.700 -0.055 0.000 2.389 114 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 114 S C 0.586 175.112 174.600 -0.123 0.000 1.052 114 S CA 1.454 59.613 58.200 -0.068 0.000 1.053 114 S CB -0.207 62.951 63.200 -0.070 0.000 0.886 114 S HN 0.344 nan 8.310 nan 0.000 0.456 115 K N 0.821 121.074 120.400 -0.246 0.000 2.276 115 K HA 0.272 4.592 4.320 -0.000 0.000 0.283 115 K C -0.661 175.616 176.600 -0.539 0.000 1.044 115 K CA -0.336 55.653 56.287 -0.496 0.000 0.944 115 K CB 0.210 32.250 32.500 -0.765 0.000 1.012 115 K HN 0.218 nan 8.250 nan 0.000 0.472 116 Y N -0.552 119.746 120.300 -0.004 0.000 4.457 116 Y HA -0.191 4.359 4.550 -0.000 0.000 0.240 116 Y C 0.806 176.716 175.900 0.016 0.000 1.133 116 Y CA 0.417 58.525 58.100 0.012 0.000 2.074 116 Y CB -2.677 35.792 38.460 0.015 0.000 1.625 116 Y HN 1.037 nan 8.280 nan 0.000 0.704 117 G N 0.438 109.294 108.800 0.093 0.000 2.072 117 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.242 117 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.242 117 G C -0.232 174.714 174.900 0.076 0.000 0.694 117 G CA 0.426 45.564 45.100 0.064 0.000 1.084 117 G HN 0.743 nan 8.290 nan 0.000 0.350 118 V N 2.784 122.741 119.914 0.071 0.000 2.378 118 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 118 V C 0.598 176.717 176.094 0.040 0.000 1.016 118 V CA -1.025 61.314 62.300 0.065 0.000 0.840 118 V CB 1.666 33.542 31.823 0.087 0.000 0.994 118 V HN 0.576 nan 8.190 nan 0.000 0.431 119 K N 3.578 123.997 120.400 0.032 0.000 2.295 119 K HA 0.271 4.591 4.320 -0.000 0.000 0.270 119 K C 0.692 177.304 176.600 0.021 0.000 1.011 119 K CA -0.437 55.864 56.287 0.023 0.000 0.953 119 K CB 0.693 33.205 32.500 0.019 0.000 0.956 119 K HN 0.659 nan 8.250 nan 0.000 0.477 120 R N 3.877 124.387 120.500 0.016 0.000 2.678 120 R HA -0.011 4.329 4.340 -0.000 0.000 0.264 120 R C -2.104 174.205 176.300 0.014 0.000 0.995 120 R CA -0.567 55.541 56.100 0.014 0.000 1.098 120 R CB 0.017 30.323 30.300 0.010 0.000 0.949 120 R HN 0.494 nan 8.270 nan 0.000 0.422 121 P HA 0.261 nan 4.420 nan 0.000 0.306 121 P C -1.379 175.927 177.300 0.010 0.000 1.309 121 P CA -0.502 62.605 63.100 0.012 0.000 0.759 121 P CB 0.612 32.320 31.700 0.013 0.000 1.314 122 K N -0.777 119.628 120.400 0.008 0.000 2.324 122 K HA 0.682 5.002 4.320 -0.000 0.000 0.253 122 K C -0.305 176.299 176.600 0.006 0.000 0.932 122 K CA -0.742 55.550 56.287 0.007 0.000 0.799 122 K CB 1.666 34.170 32.500 0.006 0.000 1.154 122 K HN 0.741 nan 8.250 nan 0.000 0.425 123 A N 0.000 122.823 122.820 0.006 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486