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 1fs3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 1.965 122.175 120.200 0.017 0.000 2.338 2 E HA 0.086 4.439 4.350 0.005 0.000 0.272 2 E C -0.394 176.223 176.600 0.028 0.000 1.029 2 E CA -0.220 56.193 56.400 0.022 0.000 0.872 2 E CB 0.817 30.530 29.700 0.021 0.000 1.015 2 E HN 0.565 nan 8.360 nan 0.000 0.417 3 T N 1.105 115.679 114.554 0.032 0.000 2.860 3 T HA 0.245 4.598 4.350 0.005 0.000 0.299 3 T C 1.201 175.932 174.700 0.052 0.000 1.045 3 T CA -0.146 61.976 62.100 0.036 0.000 1.071 3 T CB 1.526 70.414 68.868 0.033 0.000 0.985 3 T HN 0.504 nan 8.240 nan 0.000 0.537 4 A N 1.816 124.668 122.820 0.053 0.000 1.908 4 A HA 0.145 4.468 4.320 0.005 0.000 0.218 4 A C 2.670 180.320 177.584 0.111 0.000 1.181 4 A CA 1.858 53.942 52.037 0.078 0.000 0.627 4 A CB -1.536 17.500 19.000 0.059 0.000 0.818 4 A HN 1.269 nan 8.150 nan 0.000 0.445 5 A N -0.235 122.630 122.820 0.074 0.000 1.902 5 A HA 0.170 4.493 4.320 0.005 0.000 0.217 5 A C 2.494 180.162 177.584 0.140 0.000 1.181 5 A CA 2.075 54.162 52.037 0.083 0.000 0.623 5 A CB -0.966 18.050 19.000 0.026 0.000 0.818 5 A HN 1.062 nan 8.150 nan 0.000 0.443 6 A N -0.278 122.601 122.820 0.098 0.000 1.930 6 A HA -0.126 4.197 4.320 0.005 0.000 0.217 6 A C 2.103 179.742 177.584 0.091 0.000 1.175 6 A CA 1.959 54.048 52.037 0.087 0.000 0.627 6 A CB -0.400 18.632 19.000 0.054 0.000 0.815 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.408 119.049 120.400 0.095 0.000 2.097 7 K HA -0.126 4.197 4.320 0.005 0.000 0.205 7 K C 1.725 178.374 176.600 0.082 0.000 1.050 7 K CA 1.519 57.846 56.287 0.066 0.000 0.938 7 K CB -0.342 32.199 32.500 0.069 0.000 0.718 7 K HN 0.388 nan 8.250 nan 0.000 0.442 8 F N 2.059 122.042 119.950 0.056 0.000 2.134 8 F HA -0.126 4.404 4.527 0.006 0.000 0.299 8 F C 1.696 177.549 175.800 0.089 0.000 1.097 8 F CA 1.682 59.760 58.000 0.131 0.000 1.264 8 F CB -0.018 39.063 39.000 0.136 0.000 1.001 8 F HN 0.125 nan 8.300 nan 0.000 0.479 9 E N 0.056 120.407 120.200 0.252 0.000 2.031 9 E HA -0.268 4.086 4.350 0.005 0.000 0.193 9 E C 2.345 178.939 176.600 -0.010 0.000 0.994 9 E CA 1.428 57.915 56.400 0.145 0.000 0.800 9 E CB -0.329 29.464 29.700 0.155 0.000 0.752 9 E HN 0.365 nan 8.360 nan 0.000 0.447 10 R N 0.858 121.344 120.500 -0.024 0.000 2.081 10 R HA -0.186 4.157 4.340 0.005 0.000 0.235 10 R C 2.107 178.331 176.300 -0.128 0.000 1.131 10 R CA 1.653 57.725 56.100 -0.047 0.000 0.960 10 R CB 0.044 30.322 30.300 -0.037 0.000 0.856 10 R HN 0.228 nan 8.270 nan 0.000 0.436 11 Q N -1.473 118.122 119.800 -0.341 0.000 2.212 11 Q HA -0.064 4.279 4.340 0.005 0.000 0.199 11 Q C 0.848 176.151 176.000 -1.162 0.000 0.950 11 Q CA 0.814 56.181 55.803 -0.727 0.000 0.863 11 Q CB 0.440 28.607 28.738 -0.952 0.000 0.944 11 Q HN 0.595 nan 8.270 nan 0.000 0.465 12 H N -1.857 116.854 119.070 -0.598 0.000 3.058 12 H HA 0.263 4.822 4.556 0.006 0.000 0.266 12 H C -0.040 175.105 175.328 -0.304 0.000 1.135 12 H CA -0.022 55.599 56.048 -0.712 0.000 1.174 12 H CB 0.888 29.977 29.762 -1.122 0.000 1.581 12 H HN 0.090 nan 8.280 nan 0.000 0.553 13 M N 1.394 120.987 119.600 -0.011 0.000 2.205 13 M HA 0.213 4.696 4.480 0.005 0.000 0.344 13 M C -0.484 175.896 176.300 0.134 0.000 1.085 13 M CA -0.263 55.087 55.300 0.084 0.000 1.001 13 M CB 1.681 34.338 32.600 0.095 0.000 1.626 13 M HN -0.032 nan 8.290 nan 0.000 0.442 14 D N 1.115 121.582 120.400 0.112 0.000 2.621 14 D HA 0.307 4.950 4.640 0.005 0.000 0.274 14 D C 0.181 176.589 176.300 0.180 0.000 1.215 14 D CA 0.008 54.078 54.000 0.118 0.000 0.810 14 D CB 0.746 41.622 40.800 0.126 0.000 1.248 14 D HN 0.421 nan 8.370 nan 0.000 0.517 15 S N -0.505 115.266 115.700 0.119 0.000 2.453 15 S HA -0.126 4.348 4.470 0.005 0.000 0.231 15 S C 2.000 176.653 174.600 0.089 0.000 1.005 15 S CA 0.851 59.117 58.200 0.110 0.000 0.949 15 S CB -0.008 63.239 63.200 0.079 0.000 0.774 15 S HN 0.535 nan 8.310 nan 0.000 0.510 16 S N 1.672 117.414 115.700 0.071 0.000 2.500 16 S HA -0.059 4.414 4.470 0.005 0.000 0.239 16 S C 0.885 175.499 174.600 0.024 0.000 0.989 16 S CA 0.800 59.023 58.200 0.038 0.000 0.951 16 S CB -0.769 62.444 63.200 0.022 0.000 0.759 16 S HN 0.601 nan 8.310 nan 0.000 0.523 17 T N -1.180 113.396 114.554 0.036 0.000 2.893 17 T HA 0.618 4.971 4.350 0.005 0.000 0.291 17 T C 0.762 175.386 174.700 -0.126 0.000 1.028 17 T CA -0.194 61.866 62.100 -0.067 0.000 0.995 17 T CB 1.904 70.695 68.868 -0.129 0.000 1.051 17 T HN 0.144 nan 8.240 nan 0.000 0.470 18 S N 0.892 116.493 115.700 -0.166 0.000 2.470 18 S HA 0.537 5.010 4.470 0.005 0.000 0.225 18 S C 0.835 175.266 174.600 -0.282 0.000 1.006 18 S CA 0.018 58.137 58.200 -0.136 0.000 0.934 18 S CB -0.255 62.895 63.200 -0.085 0.000 0.778 18 S HN 1.594 nan 8.310 nan 0.000 0.517 19 A N 0.297 122.800 122.820 -0.529 0.000 2.583 19 A HA 0.720 5.043 4.320 0.005 0.000 0.298 19 A C -0.299 176.850 177.584 -0.724 0.000 1.055 19 A CA -0.548 51.106 52.037 -0.638 0.000 0.714 19 A CB 0.053 18.889 19.000 -0.273 0.000 1.277 19 A HN 1.254 nan 8.150 nan 0.000 0.406 20 A N 1.217 123.551 122.820 -0.810 0.000 2.602 20 A HA 0.355 4.678 4.320 0.005 0.000 0.257 20 A C 0.620 177.913 177.584 -0.485 0.000 0.973 20 A CA 1.293 52.779 52.037 -0.920 0.000 0.862 20 A CB -0.486 18.189 19.000 -0.542 0.000 0.855 20 A HN 1.595 nan 8.150 nan 0.000 0.492 21 S N 2.605 118.106 115.700 -0.333 0.000 2.695 21 S HA 0.532 5.005 4.470 0.005 0.000 0.275 21 S C 0.096 174.721 174.600 0.042 0.000 1.203 21 S CA 0.514 58.674 58.200 -0.067 0.000 1.061 21 S CB -0.350 62.857 63.200 0.011 0.000 1.152 21 S HN 2.402 nan 8.310 nan 0.000 0.495 22 S N 2.215 117.918 115.700 0.004 0.000 3.900 22 S HA -0.164 4.309 4.470 0.005 0.000 0.700 22 S C 1.023 175.666 174.600 0.071 0.000 1.109 22 S CA 0.139 58.360 58.200 0.035 0.000 1.200 22 S CB -1.405 61.821 63.200 0.042 0.000 0.475 22 S HN 1.256 nan 8.310 nan 0.000 0.721 23 S N 1.121 116.857 115.700 0.060 0.000 2.555 23 S HA 0.056 4.529 4.470 0.005 0.000 0.230 23 S C 0.910 175.569 174.600 0.098 0.000 0.978 23 S CA 1.078 59.324 58.200 0.076 0.000 0.934 23 S CB -0.910 62.322 63.200 0.053 0.000 0.766 23 S HN 0.793 nan 8.310 nan 0.000 0.533 24 N N -0.161 118.593 118.700 0.090 0.000 2.280 24 N HA 0.194 4.937 4.740 0.005 0.000 0.192 24 N C 0.917 176.470 175.510 0.072 0.000 1.109 24 N CA 0.006 53.100 53.050 0.074 0.000 0.855 24 N CB -0.253 38.259 38.487 0.041 0.000 0.974 24 N HN 0.488 nan 8.380 nan 0.000 0.482 25 Y N 1.013 121.304 120.300 -0.014 0.000 2.081 25 Y HA -0.371 4.182 4.550 0.006 0.000 0.280 25 Y C 1.950 177.813 175.900 -0.063 0.000 1.163 25 Y CA 1.579 59.650 58.100 -0.048 0.000 1.135 25 Y CB -0.427 38.006 38.460 -0.045 0.000 0.970 25 Y HN 0.102 nan 8.280 nan 0.000 0.498 26 c N 0.905 119.521 118.600 0.027 0.000 2.440 26 c HA -0.166 4.407 4.570 0.005 0.000 0.278 26 c C 2.508 176.495 174.090 -0.172 0.000 1.295 26 c CA 1.242 57.512 56.329 -0.099 0.000 1.738 26 c CB -1.374 41.202 42.510 0.110 0.000 1.987 26 c HN 0.647 nan 8.230 nan 0.000 0.492 27 N N 0.573 119.271 118.700 -0.003 0.000 2.120 27 N HA -0.156 4.587 4.740 0.005 0.000 0.188 27 N C 1.894 177.364 175.510 -0.067 0.000 1.024 27 N CA 1.067 54.151 53.050 0.057 0.000 0.852 27 N CB -0.626 37.915 38.487 0.090 0.000 1.003 27 N HN 0.627 nan 8.380 nan 0.000 0.424 28 Q N 0.130 119.841 119.800 -0.147 0.000 2.046 28 Q HA -0.034 4.309 4.340 0.005 0.000 0.200 28 Q C 1.711 177.536 176.000 -0.292 0.000 0.975 28 Q CA 0.961 56.650 55.803 -0.191 0.000 0.836 28 Q CB -0.005 28.616 28.738 -0.195 0.000 0.896 28 Q HN 0.219 nan 8.270 nan 0.000 0.428 29 M N -0.006 119.287 119.600 -0.511 0.000 2.132 29 M HA -0.105 4.378 4.480 0.005 0.000 0.263 29 M C 2.146 178.245 176.300 -0.335 0.000 1.065 29 M CA 1.079 56.002 55.300 -0.629 0.000 1.122 29 M CB -0.800 31.033 32.600 -1.279 0.000 1.365 29 M HN 0.244 nan 8.290 nan 0.000 0.411 30 M N -0.329 119.109 119.600 -0.269 0.000 2.213 30 M HA -0.171 4.312 4.480 0.005 0.000 0.263 30 M C 2.036 178.277 176.300 -0.098 0.000 1.062 30 M CA 1.441 56.623 55.300 -0.197 0.000 1.105 30 M CB -1.272 31.006 32.600 -0.536 0.000 1.385 30 M HN 0.102 nan 8.290 nan 0.000 0.417 31 K N 0.923 121.271 120.400 -0.086 0.000 2.031 31 K HA -0.040 4.283 4.320 0.005 0.000 0.205 31 K C 2.076 178.647 176.600 -0.048 0.000 1.049 31 K CA 1.859 58.127 56.287 -0.032 0.000 0.939 31 K CB -0.404 32.084 32.500 -0.020 0.000 0.717 31 K HN 0.327 nan 8.250 nan 0.000 0.438 32 S N -0.248 115.397 115.700 -0.090 0.000 2.447 32 S HA -0.022 4.451 4.470 0.005 0.000 0.233 32 S C 1.547 176.104 174.600 -0.071 0.000 1.006 32 S CA 0.393 58.542 58.200 -0.086 0.000 0.957 32 S CB -0.157 62.970 63.200 -0.121 0.000 0.773 32 S HN 0.135 nan 8.310 nan 0.000 0.507 33 R N 1.627 122.087 120.500 -0.067 0.000 2.334 33 R HA 0.263 4.606 4.340 0.005 0.000 0.220 33 R C -0.152 176.132 176.300 -0.026 0.000 0.917 33 R CA -0.045 56.037 56.100 -0.030 0.000 1.073 33 R CB -1.129 29.196 30.300 0.042 0.000 1.056 33 R HN 0.450 nan 8.270 nan 0.000 0.506 34 N N 0.647 119.333 118.700 -0.024 0.000 2.740 34 N HA -0.184 4.559 4.740 0.005 0.000 0.248 34 N C 0.030 175.533 175.510 -0.013 0.000 1.062 34 N CA 0.568 53.612 53.050 -0.011 0.000 0.704 34 N CB -1.491 36.990 38.487 -0.010 0.000 0.968 34 N HN 0.291 nan 8.380 nan 0.000 0.547 35 L N -0.626 120.588 121.223 -0.016 0.000 2.700 35 L HA 0.161 4.505 4.340 0.005 0.000 0.234 35 L C 1.456 178.347 176.870 0.035 0.000 1.156 35 L CA 0.810 55.636 54.840 -0.023 0.000 0.946 35 L CB 0.224 42.238 42.059 -0.075 0.000 1.216 35 L HN 0.312 nan 8.230 nan 0.000 0.493 36 T N -6.457 108.141 114.554 0.072 0.000 3.275 36 T HA 0.168 4.521 4.350 0.005 0.000 0.298 36 T C 1.342 176.159 174.700 0.194 0.000 0.988 36 T CA -0.469 61.725 62.100 0.157 0.000 0.936 36 T CB 0.356 69.351 68.868 0.213 0.000 1.159 36 T HN -0.208 nan 8.240 nan 0.000 0.519 37 K N 2.580 123.045 120.400 0.108 0.000 1.991 37 K HA 0.007 4.330 4.320 0.005 0.000 0.212 37 K C 1.249 177.947 176.600 0.162 0.000 1.049 37 K CA 1.805 58.165 56.287 0.122 0.000 0.932 37 K CB -0.537 31.995 32.500 0.053 0.000 0.717 37 K HN 0.463 nan 8.250 nan 0.000 0.441 38 D N -1.210 119.170 120.400 -0.032 0.000 2.441 38 D HA 0.095 4.738 4.640 0.005 0.000 0.210 38 D C -0.058 175.764 176.300 -0.797 0.000 1.102 38 D CA -0.017 53.855 54.000 -0.212 0.000 0.840 38 D CB 0.976 41.708 40.800 -0.114 0.000 0.990 38 D HN -0.044 nan 8.370 nan 0.000 0.505 39 R N -0.196 119.910 120.500 -0.658 0.000 2.687 39 R HA 0.257 4.600 4.340 0.005 0.000 0.265 39 R C -1.826 174.358 176.300 -0.195 0.000 1.048 39 R CA -0.644 55.067 56.100 -0.647 0.000 0.884 39 R CB 0.439 30.529 30.300 -0.351 0.000 1.258 39 R HN -0.012 nan 8.270 nan 0.000 0.469 40 c N 3.084 121.656 118.600 -0.046 0.000 2.464 40 c HA 0.256 4.829 4.570 0.005 0.000 0.370 40 c C 0.684 174.840 174.090 0.110 0.000 1.267 40 c CA -0.428 55.974 56.329 0.122 0.000 1.781 40 c CB -0.286 42.275 42.510 0.085 0.000 2.431 40 c HN 0.608 nan 8.230 nan 0.000 0.556 41 K N 5.707 126.204 120.400 0.161 0.000 2.436 41 K HA 0.048 4.371 4.320 0.005 0.000 0.282 41 K C -1.073 175.649 176.600 0.203 0.000 1.044 41 K CA -0.771 55.581 56.287 0.109 0.000 1.028 41 K CB 0.831 33.355 32.500 0.041 0.000 0.919 41 K HN 0.427 nan 8.250 nan 0.000 0.474 42 P HA -0.119 nan 4.420 nan 0.000 0.216 42 P C -0.219 177.180 177.300 0.166 0.000 1.153 42 P CA 0.811 63.978 63.100 0.112 0.000 0.848 42 P CB 0.252 31.983 31.700 0.052 0.000 0.787 43 V N -0.525 119.459 119.914 0.117 0.000 2.808 43 V HA 0.526 4.649 4.120 0.005 0.000 0.308 43 V C -0.831 175.260 176.094 -0.005 0.000 1.099 43 V CA -0.623 61.727 62.300 0.083 0.000 0.920 43 V CB 1.852 33.713 31.823 0.062 0.000 1.014 43 V HN 0.012 nan 8.190 nan 0.000 0.425 44 N N 0.948 119.598 118.700 -0.084 0.000 2.452 44 N HA 0.536 5.279 4.740 0.005 0.000 0.277 44 N C -1.226 174.055 175.510 -0.380 0.000 1.078 44 N CA -0.251 52.638 53.050 -0.269 0.000 0.947 44 N CB 2.256 40.484 38.487 -0.432 0.000 1.655 44 N HN 0.668 nan 8.380 nan 0.000 0.490 45 T N 2.711 116.958 114.554 -0.512 0.000 2.794 45 T HA 0.526 4.879 4.350 0.005 0.000 0.280 45 T C -0.935 173.324 174.700 -0.734 0.000 0.987 45 T CA -0.109 61.631 62.100 -0.600 0.000 0.993 45 T CB 0.245 68.556 68.868 -0.929 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.449 46 F N 1.645 121.409 119.950 -0.310 0.000 2.469 46 F HA 0.568 5.098 4.527 0.004 0.000 0.332 46 F C -0.002 175.512 175.800 -0.476 0.000 1.103 46 F CA -1.023 56.785 58.000 -0.321 0.000 0.979 46 F CB 1.530 40.438 39.000 -0.153 0.000 1.137 46 F HN 0.181 nan 8.300 nan 0.000 0.463 47 V N 3.370 123.159 119.914 -0.208 0.000 2.398 47 V HA 0.241 4.364 4.120 0.005 0.000 0.286 47 V C -0.221 175.732 176.094 -0.234 0.000 1.026 47 V CA -0.850 61.328 62.300 -0.203 0.000 0.868 47 V CB 1.024 32.857 31.823 0.018 0.000 0.982 47 V HN 0.614 nan 8.190 nan 0.000 0.443 48 H N 4.297 123.408 119.070 0.068 0.000 2.588 48 H HA 0.526 5.085 4.556 0.005 0.000 0.223 48 H C -0.234 175.118 175.328 0.039 0.000 1.804 48 H CA -0.196 55.876 56.048 0.039 0.000 1.269 48 H CB 0.228 29.985 29.762 -0.008 0.000 1.670 48 H HN 0.642 nan 8.280 nan 0.000 0.539 49 E N 0.549 120.822 120.200 0.120 0.000 2.449 49 E HA 0.189 4.542 4.350 0.005 0.000 0.278 49 E C -0.140 176.512 176.600 0.087 0.000 0.992 49 E CA -0.771 55.686 56.400 0.095 0.000 0.807 49 E CB 1.786 31.537 29.700 0.084 0.000 1.350 49 E HN 0.364 nan 8.360 nan 0.000 0.462 50 S N 0.134 115.877 115.700 0.072 0.000 2.573 50 S HA 0.021 4.494 4.470 0.005 0.000 0.277 50 S C 1.219 175.863 174.600 0.074 0.000 1.346 50 S CA -0.478 57.761 58.200 0.065 0.000 1.034 50 S CB 0.567 63.797 63.200 0.050 0.000 0.879 50 S HN 0.553 nan 8.310 nan 0.000 0.528 51 L N 2.632 123.899 121.223 0.074 0.000 2.042 51 L HA 0.008 4.351 4.340 0.005 0.000 0.210 51 L C 2.589 179.495 176.870 0.061 0.000 1.076 51 L CA 2.430 57.320 54.840 0.085 0.000 0.749 51 L CB -1.608 40.498 42.059 0.077 0.000 0.893 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -0.843 122.003 122.820 0.044 0.000 1.908 52 A HA -0.251 4.072 4.320 0.005 0.000 0.218 52 A C 2.018 179.615 177.584 0.023 0.000 1.181 52 A CA 2.008 54.061 52.037 0.027 0.000 0.627 52 A CB -0.907 18.108 19.000 0.025 0.000 0.818 52 A HN 0.530 nan 8.150 nan 0.000 0.445 53 D N -0.597 119.824 120.400 0.036 0.000 2.144 53 D HA -0.081 4.562 4.640 0.005 0.000 0.199 53 D C 2.006 178.324 176.300 0.030 0.000 0.984 53 D CA 1.292 55.313 54.000 0.035 0.000 0.834 53 D CB -0.230 40.599 40.800 0.048 0.000 0.955 53 D HN 0.217 nan 8.370 nan 0.000 0.465 54 V N 0.483 120.429 119.914 0.053 0.000 2.379 54 V HA -0.199 3.924 4.120 0.005 0.000 0.245 54 V C 2.341 178.425 176.094 -0.016 0.000 1.044 54 V CA 1.397 63.736 62.300 0.065 0.000 1.036 54 V CB -0.440 31.486 31.823 0.171 0.000 0.664 54 V HN 0.187 nan 8.190 nan 0.000 0.453 55 Q N -0.005 119.779 119.800 -0.026 0.000 2.170 55 Q HA -0.145 4.198 4.340 0.005 0.000 0.203 55 Q C 2.350 178.283 176.000 -0.111 0.000 0.976 55 Q CA 1.603 57.351 55.803 -0.092 0.000 0.858 55 Q CB -0.405 28.299 28.738 -0.056 0.000 0.907 55 Q HN 0.668 nan 8.270 nan 0.000 0.433 56 A N 0.329 123.107 122.820 -0.071 0.000 2.070 56 A HA -0.118 4.205 4.320 0.005 0.000 0.220 56 A C 2.211 179.715 177.584 -0.134 0.000 1.159 56 A CA 0.972 52.962 52.037 -0.078 0.000 0.656 56 A CB -0.459 18.519 19.000 -0.035 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.970 118.859 119.914 -0.141 0.000 2.594 57 V HA -0.297 3.826 4.120 0.005 0.000 0.253 57 V C 2.279 178.217 176.094 -0.260 0.000 1.069 57 V CA 1.760 63.957 62.300 -0.173 0.000 1.082 57 V CB -1.119 30.641 31.823 -0.106 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N -0.352 118.026 118.600 -0.370 0.000 2.466 58 c HA -0.015 4.558 4.570 0.005 0.000 0.283 58 c C 2.400 176.034 174.090 -0.760 0.000 1.472 58 c CA 0.946 56.835 56.329 -0.732 0.000 1.765 58 c CB -1.373 40.805 42.510 -0.553 0.000 1.724 58 c HN 0.539 nan 8.230 nan 0.000 0.560 59 S N -0.760 114.722 115.700 -0.362 0.000 2.629 59 S HA 0.125 4.598 4.470 0.005 0.000 0.236 59 S C 0.870 175.417 174.600 -0.088 0.000 1.010 59 S CA -0.139 57.957 58.200 -0.174 0.000 0.981 59 S CB 0.274 63.423 63.200 -0.085 0.000 0.919 59 S HN 0.678 nan 8.310 nan 0.000 0.514 60 Q N 0.934 120.635 119.800 -0.166 0.000 3.028 60 Q HA 0.359 4.702 4.340 0.005 0.000 0.204 60 Q C -0.135 175.847 176.000 -0.029 0.000 1.155 60 Q CA -0.661 54.894 55.803 -0.413 0.000 0.447 60 Q CB 0.090 28.248 28.738 -0.967 0.000 5.412 60 Q HN -0.114 nan 8.270 nan 0.000 0.322 61 K N 2.196 122.531 120.400 -0.108 0.000 2.363 61 K HA 0.038 4.361 4.320 0.005 0.000 0.289 61 K C -0.777 175.828 176.600 0.007 0.000 1.063 61 K CA 0.125 56.481 56.287 0.115 0.000 0.967 61 K CB -0.237 32.353 32.500 0.150 0.000 0.987 61 K HN 0.265 nan 8.250 nan 0.000 0.473 62 N N 3.421 122.081 118.700 -0.067 0.000 2.452 62 N HA 0.167 4.911 4.740 0.005 0.000 0.266 62 N C -1.045 174.304 175.510 -0.268 0.000 1.175 62 N CA -0.259 52.538 53.050 -0.423 0.000 0.945 62 N CB 0.412 38.715 38.487 -0.307 0.000 1.063 62 N HN 0.303 nan 8.380 nan 0.000 0.472 63 V N 0.395 120.121 119.914 -0.313 0.000 3.130 63 V HA 0.919 5.042 4.120 0.005 0.000 0.310 63 V C -0.008 175.982 176.094 -0.173 0.000 1.158 63 V CA -1.368 60.824 62.300 -0.181 0.000 1.029 63 V CB 1.001 32.747 31.823 -0.129 0.000 1.057 63 V HN 0.683 nan 8.190 nan 0.000 0.436 64 A N 0.531 123.284 122.820 -0.112 0.000 2.386 64 A HA 0.600 4.923 4.320 0.005 0.000 0.248 64 A C 0.372 177.912 177.584 -0.074 0.000 1.082 64 A CA -0.060 51.925 52.037 -0.087 0.000 0.789 64 A CB -0.026 18.939 19.000 -0.060 0.000 1.025 64 A HN 1.191 nan 8.150 nan 0.000 0.490 65 c N 1.467 120.032 118.600 -0.058 0.000 2.422 65 c HA 0.318 4.891 4.570 0.005 0.000 0.364 65 c C 1.907 175.986 174.090 -0.018 0.000 1.251 65 c CA -0.803 55.508 56.329 -0.030 0.000 2.441 65 c CB 0.800 43.297 42.510 -0.022 0.000 2.393 65 c HN 0.952 nan 8.230 nan 0.000 0.606 66 K N 1.798 122.201 120.400 0.006 0.000 2.152 66 K HA -0.154 4.169 4.320 0.005 0.000 0.206 66 K C 1.317 177.916 176.600 -0.001 0.000 1.048 66 K CA 1.796 58.088 56.287 0.008 0.000 0.933 66 K CB -0.600 31.919 32.500 0.033 0.000 0.721 66 K HN 0.850 nan 8.250 nan 0.000 0.447 67 N N -0.728 117.965 118.700 -0.011 0.000 2.461 67 N HA -0.021 4.722 4.740 0.005 0.000 0.188 67 N C 0.975 176.469 175.510 -0.027 0.000 1.134 67 N CA 0.553 53.589 53.050 -0.024 0.000 0.878 67 N CB 0.402 38.860 38.487 -0.048 0.000 0.972 67 N HN 0.144 nan 8.380 nan 0.000 0.456 68 G N 0.127 108.911 108.800 -0.027 0.000 2.194 68 G HA2 -0.290 3.673 3.960 0.005 0.000 0.236 68 G HA3 -0.290 3.673 3.960 0.005 0.000 0.236 68 G C -0.111 174.770 174.900 -0.033 0.000 0.987 68 G CA -0.192 44.891 45.100 -0.028 0.000 0.635 68 G HN 0.450 nan 8.290 nan 0.000 0.520 69 Q N 0.206 119.983 119.800 -0.038 0.000 2.454 69 Q HA 0.461 4.804 4.340 0.005 0.000 0.247 69 Q C 1.460 177.433 176.000 -0.045 0.000 1.028 69 Q CA 0.895 56.676 55.803 -0.037 0.000 0.910 69 Q CB 0.554 29.267 28.738 -0.043 0.000 1.276 69 Q HN 0.493 nan 8.270 nan 0.000 0.489 70 T N -2.355 112.175 114.554 -0.041 0.000 3.174 70 T HA 0.078 4.432 4.350 0.005 0.000 0.269 70 T C 0.238 174.889 174.700 -0.082 0.000 1.017 70 T CA -0.453 61.606 62.100 -0.068 0.000 0.899 70 T CB -0.089 68.748 68.868 -0.052 0.000 1.077 70 T HN 0.605 nan 8.240 nan 0.000 0.552 71 N N 0.453 119.134 118.700 -0.032 0.000 2.376 71 N HA 0.181 4.924 4.740 0.005 0.000 0.249 71 N C -0.453 175.066 175.510 0.015 0.000 1.140 71 N CA -0.449 52.639 53.050 0.064 0.000 0.870 71 N CB -0.700 37.882 38.487 0.159 0.000 1.124 71 N HN 0.279 nan 8.380 nan 0.000 0.505 72 c N 0.682 119.161 118.600 -0.202 0.000 2.366 72 c HA 0.590 5.164 4.570 0.005 0.000 0.345 72 c C -0.784 173.014 174.090 -0.486 0.000 1.209 72 c CA -0.353 55.876 56.329 -0.166 0.000 2.050 72 c CB -0.245 42.197 42.510 -0.114 0.000 2.359 72 c HN 0.416 nan 8.230 nan 0.000 0.527 73 Y N 0.873 121.116 120.300 -0.096 0.000 2.457 73 Y HA 0.485 5.038 4.550 0.005 0.000 0.343 73 Y C -0.055 175.766 175.900 -0.132 0.000 0.994 73 Y CA -0.496 57.542 58.100 -0.104 0.000 1.031 73 Y CB 1.177 39.569 38.460 -0.114 0.000 1.246 73 Y HN 0.604 nan 8.280 nan 0.000 0.449 74 Q N 2.140 121.934 119.800 -0.010 0.000 2.307 74 Q HA 0.493 4.837 4.340 0.005 0.000 0.262 74 Q C -0.553 175.423 176.000 -0.041 0.000 0.961 74 Q CA -0.834 54.947 55.803 -0.035 0.000 0.882 74 Q CB 1.170 29.876 28.738 -0.053 0.000 1.264 74 Q HN 0.802 nan 8.270 nan 0.000 0.446 75 S N 3.353 119.054 115.700 0.003 0.000 2.549 75 S HA 0.014 4.487 4.470 0.005 0.000 0.286 75 S C 0.429 175.128 174.600 0.165 0.000 1.314 75 S CA -0.319 57.887 58.200 0.010 0.000 1.062 75 S CB 0.336 63.581 63.200 0.075 0.000 0.865 75 S HN 0.660 nan 8.310 nan 0.000 0.498 76 Y N 2.232 122.614 120.300 0.137 0.000 2.274 76 Y HA 0.019 4.572 4.550 0.006 0.000 0.290 76 Y C 1.887 177.934 175.900 0.244 0.000 1.145 76 Y CA 0.666 58.846 58.100 0.133 0.000 1.203 76 Y CB -0.975 37.535 38.460 0.084 0.000 0.984 76 Y HN 0.896 nan 8.280 nan 0.000 0.533 77 S N -0.780 115.130 115.700 0.351 0.000 2.664 77 S HA 0.508 4.981 4.470 0.005 0.000 0.304 77 S C 0.116 174.712 174.600 -0.006 0.000 1.099 77 S CA -0.483 57.832 58.200 0.192 0.000 1.003 77 S CB 1.821 65.093 63.200 0.119 0.000 1.092 77 S HN 0.230 nan 8.310 nan 0.000 0.525 78 T N -0.041 114.362 114.554 -0.251 0.000 2.868 78 T HA 0.606 4.959 4.350 0.005 0.000 0.292 78 T C -0.058 174.582 174.700 -0.099 0.000 1.028 78 T CA -0.621 61.269 62.100 -0.351 0.000 1.059 78 T CB 0.041 68.704 68.868 -0.342 0.000 0.991 78 T HN 0.704 nan 8.240 nan 0.000 0.531 79 M N 1.515 121.087 119.600 -0.047 0.000 2.572 79 M HA 0.397 4.880 4.480 0.005 0.000 0.299 79 M C 0.029 176.352 176.300 0.037 0.000 1.205 79 M CA -0.941 54.371 55.300 0.019 0.000 0.876 79 M CB 2.636 35.269 32.600 0.056 0.000 1.728 79 M HN 0.750 nan 8.290 nan 0.000 0.458 80 S N 2.308 118.049 115.700 0.068 0.000 2.505 80 S HA 0.601 5.074 4.470 0.005 0.000 0.276 80 S C -0.755 173.934 174.600 0.148 0.000 1.274 80 S CA -0.511 57.756 58.200 0.111 0.000 1.053 80 S CB -0.283 62.995 63.200 0.130 0.000 0.919 80 S HN 0.492 nan 8.310 nan 0.000 0.490 81 I N 1.752 122.401 120.570 0.132 0.000 3.095 81 I HA 0.745 4.918 4.170 0.005 0.000 0.310 81 I C -0.845 175.324 176.117 0.088 0.000 1.196 81 I CA -0.579 60.738 61.300 0.028 0.000 0.985 81 I CB 2.296 40.307 38.000 0.017 0.000 1.250 81 I HN 0.375 nan 8.210 nan 0.000 0.446 82 T N 1.751 116.331 114.554 0.043 0.000 2.937 82 T HA 0.391 4.744 4.350 0.005 0.000 0.297 82 T C -1.387 173.380 174.700 0.111 0.000 0.991 82 T CA -0.214 61.962 62.100 0.127 0.000 0.990 82 T CB 1.076 70.068 68.868 0.207 0.000 0.991 82 T HN 0.786 nan 8.240 nan 0.000 0.440 83 D N 1.353 121.803 120.400 0.084 0.000 2.177 83 D HA 0.468 5.111 4.640 0.005 0.000 0.247 83 D C -0.745 175.625 176.300 0.116 0.000 1.063 83 D CA -0.351 53.682 54.000 0.055 0.000 0.867 83 D CB 0.706 41.535 40.800 0.049 0.000 1.168 83 D HN 0.498 nan 8.370 nan 0.000 0.445 84 c N 4.669 123.326 118.600 0.095 0.000 2.319 84 c HA 0.626 5.199 4.570 0.005 0.000 0.323 84 c C -0.094 174.121 174.090 0.208 0.000 1.277 84 c CA -0.792 55.623 56.329 0.144 0.000 1.517 84 c CB 0.109 42.630 42.510 0.020 0.000 2.206 84 c HN 0.510 nan 8.230 nan 0.000 0.486 85 R N 1.791 122.477 120.500 0.309 0.000 2.628 85 R HA 0.358 4.701 4.340 0.005 0.000 0.288 85 R C -0.643 175.785 176.300 0.214 0.000 0.980 85 R CA -0.610 55.648 56.100 0.264 0.000 0.891 85 R CB 1.977 32.356 30.300 0.132 0.000 1.188 85 R HN 0.735 nan 8.270 nan 0.000 0.450 86 E N 1.833 122.045 120.200 0.019 0.000 2.414 86 E HA -0.020 4.333 4.350 0.005 0.000 0.263 86 E C 0.052 176.576 176.600 -0.126 0.000 1.000 86 E CA 0.530 56.753 56.400 -0.295 0.000 0.914 86 E CB 0.838 30.377 29.700 -0.267 0.000 0.948 86 E HN 0.485 nan 8.360 nan 0.000 0.444 87 T N -0.159 114.310 114.554 -0.141 0.000 2.918 87 T HA 0.289 4.642 4.350 0.005 0.000 0.283 87 T C 1.328 175.991 174.700 -0.062 0.000 1.001 87 T CA -0.438 61.626 62.100 -0.060 0.000 1.041 87 T CB 1.675 70.522 68.868 -0.036 0.000 1.028 87 T HN 0.458 nan 8.240 nan 0.000 0.511 88 G N 0.773 109.554 108.800 -0.033 0.000 2.499 88 G HA2 -0.138 3.825 3.960 0.005 0.000 0.221 88 G HA3 -0.138 3.825 3.960 0.005 0.000 0.221 88 G C 1.092 175.974 174.900 -0.031 0.000 1.109 88 G CA 0.608 45.692 45.100 -0.027 0.000 0.749 88 G HN 0.815 nan 8.290 nan 0.000 0.568 89 S N -0.280 115.399 115.700 -0.035 0.000 2.685 89 S HA 0.388 4.861 4.470 0.005 0.000 0.240 89 S C 0.504 175.075 174.600 -0.048 0.000 0.967 89 S CA -0.178 58.003 58.200 -0.032 0.000 1.009 89 S CB 0.427 63.614 63.200 -0.022 0.000 0.776 89 S HN 0.242 nan 8.310 nan 0.000 0.467 90 S N 1.929 117.587 115.700 -0.070 0.000 2.475 90 S HA 0.630 5.103 4.470 0.005 0.000 0.298 90 S C -0.738 173.829 174.600 -0.056 0.000 1.119 90 S CA -0.629 57.513 58.200 -0.097 0.000 1.085 90 S CB 0.976 64.056 63.200 -0.199 0.000 1.028 90 S HN 0.365 nan 8.310 nan 0.000 0.489 91 K N 3.813 124.195 120.400 -0.031 0.000 2.651 91 K HA 0.120 4.443 4.320 0.005 0.000 0.259 91 K C -1.756 174.871 176.600 0.046 0.000 1.017 91 K CA -0.600 55.695 56.287 0.012 0.000 0.897 91 K CB 0.898 33.398 32.500 0.001 0.000 1.262 91 K HN 0.758 nan 8.250 nan 0.000 0.460 92 Y N 5.800 126.082 120.300 -0.031 0.000 2.805 92 Y HA 0.019 4.569 4.550 -0.000 0.000 0.337 92 Y C -1.431 174.463 175.900 -0.010 0.000 1.252 92 Y CA -0.521 57.571 58.100 -0.014 0.000 1.515 92 Y CB 0.807 39.263 38.460 -0.006 0.000 1.305 92 Y HN 0.492 nan 8.280 nan 0.000 0.600 93 P HA 0.046 nan 4.420 nan 0.000 0.255 93 P C -1.202 175.920 177.300 -0.298 0.000 1.301 93 P CA 0.458 62.978 63.100 -0.967 0.000 0.817 93 P CB -0.189 30.943 31.700 -0.947 0.000 1.259 94 N N -0.025 118.589 118.700 -0.143 0.000 3.194 94 N HA 0.168 4.911 4.740 0.005 0.000 0.271 94 N C -0.395 175.103 175.510 -0.020 0.000 1.308 94 N CA -0.444 52.568 53.050 -0.062 0.000 1.042 94 N CB -0.132 38.320 38.487 -0.059 0.000 1.310 94 N HN 0.047 nan 8.380 nan 0.000 0.502 95 c N 1.349 119.965 118.600 0.026 0.000 2.662 95 c HA 0.590 5.164 4.570 0.005 0.000 0.420 95 c C 1.015 175.078 174.090 -0.045 0.000 1.314 95 c CA -0.676 55.648 56.329 -0.008 0.000 1.963 95 c CB -0.940 41.657 42.510 0.144 0.000 2.686 95 c HN 0.611 nan 8.230 nan 0.000 0.609 96 A N 2.825 125.510 122.820 -0.225 0.000 2.374 96 A HA 0.804 5.127 4.320 0.005 0.000 0.305 96 A C -1.433 175.964 177.584 -0.312 0.000 1.053 96 A CA -0.371 51.589 52.037 -0.128 0.000 0.726 96 A CB 0.731 19.684 19.000 -0.078 0.000 1.229 96 A HN 0.805 nan 8.150 nan 0.000 0.431 97 Y N 0.677 120.997 120.300 0.033 0.000 2.499 97 Y HA 0.537 5.090 4.550 0.005 0.000 0.347 97 Y C 0.257 176.187 175.900 0.051 0.000 0.987 97 Y CA -0.642 57.484 58.100 0.044 0.000 1.044 97 Y CB 2.284 40.777 38.460 0.054 0.000 1.245 97 Y HN 0.710 nan 8.280 nan 0.000 0.461 98 K N 1.344 121.873 120.400 0.215 0.000 2.201 98 K HA 0.444 4.768 4.320 0.005 0.000 0.278 98 K C -1.016 175.690 176.600 0.178 0.000 1.027 98 K CA -0.306 56.070 56.287 0.149 0.000 0.909 98 K CB 0.802 33.363 32.500 0.101 0.000 1.062 98 K HN 0.694 nan 8.250 nan 0.000 0.465 99 T N 3.263 117.909 114.554 0.153 0.000 2.749 99 T HA 0.224 4.577 4.350 0.005 0.000 0.287 99 T C -0.909 173.855 174.700 0.106 0.000 0.970 99 T CA -0.365 61.833 62.100 0.163 0.000 0.980 99 T CB 1.179 70.155 68.868 0.180 0.000 0.924 99 T HN 0.537 nan 8.240 nan 0.000 0.456 100 T N 3.826 118.440 114.554 0.100 0.000 2.892 100 T HA 0.327 4.680 4.350 0.005 0.000 0.311 100 T C -0.269 174.462 174.700 0.052 0.000 1.033 100 T CA -0.735 61.404 62.100 0.065 0.000 0.991 100 T CB 1.323 70.230 68.868 0.064 0.000 0.981 100 T HN 0.485 nan 8.240 nan 0.000 0.457 101 Q N 2.656 122.469 119.800 0.022 0.000 2.293 101 Q HA 0.722 5.065 4.340 0.005 0.000 0.251 101 Q C -0.765 175.247 176.000 0.020 0.000 0.930 101 Q CA -0.216 55.591 55.803 0.007 0.000 0.893 101 Q CB 0.821 29.532 28.738 -0.046 0.000 1.215 101 Q HN 0.855 nan 8.270 nan 0.000 0.425 102 A N 3.713 126.553 122.820 0.034 0.000 2.581 102 A HA 0.686 5.009 4.320 0.005 0.000 0.290 102 A C -1.561 176.043 177.584 0.032 0.000 1.119 102 A CA -0.988 51.067 52.037 0.030 0.000 0.670 102 A CB 1.460 20.483 19.000 0.039 0.000 1.280 102 A HN 0.812 nan 8.150 nan 0.000 0.425 103 N N 0.306 119.016 118.700 0.016 0.000 2.573 103 N HA 0.570 5.314 4.740 0.005 0.000 0.262 103 N C -1.160 174.332 175.510 -0.030 0.000 1.029 103 N CA -0.401 52.648 53.050 -0.002 0.000 0.882 103 N CB 1.454 39.933 38.487 -0.014 0.000 1.204 103 N HN 0.604 nan 8.380 nan 0.000 0.519 104 K N 0.000 120.382 120.400 -0.030 0.000 2.499 104 K HA 0.481 4.804 4.320 0.005 0.000 0.277 104 K C -1.280 175.268 176.600 -0.085 0.000 1.025 104 K CA -0.929 55.321 56.287 -0.061 0.000 0.900 104 K CB 0.934 33.462 32.500 0.046 0.000 1.494 104 K HN 0.306 nan 8.250 nan 0.000 0.442 105 H N 0.429 119.529 119.070 0.050 0.000 2.652 105 H HA 0.308 4.867 4.556 0.005 0.000 0.349 105 H C -0.020 175.319 175.328 0.018 0.000 1.099 105 H CA -0.382 55.689 56.048 0.038 0.000 1.417 105 H CB 0.374 30.154 29.762 0.029 0.000 1.457 105 H HN 0.498 nan 8.280 nan 0.000 0.568 106 I N 0.271 120.906 120.570 0.109 0.000 2.607 106 I HA 0.550 4.723 4.170 0.005 0.000 0.305 106 I C -0.778 175.251 176.117 -0.147 0.000 0.995 106 I CA -0.894 60.390 61.300 -0.027 0.000 1.148 106 I CB 1.598 39.642 38.000 0.074 0.000 1.323 106 I HN 0.412 nan 8.210 nan 0.000 0.461 107 I N 5.805 126.146 120.570 -0.382 0.000 2.447 107 I HA 0.495 4.669 4.170 0.005 0.000 0.287 107 I C -0.473 175.378 176.117 -0.443 0.000 1.023 107 I CA -0.856 60.262 61.300 -0.304 0.000 1.083 107 I CB 1.949 39.809 38.000 -0.234 0.000 1.245 107 I HN 0.573 nan 8.210 nan 0.000 0.434 108 V N 2.610 122.380 119.914 -0.240 0.000 3.001 108 V HA 0.945 5.068 4.120 0.005 0.000 0.314 108 V C -0.153 175.908 176.094 -0.054 0.000 1.099 108 V CA -0.779 61.402 62.300 -0.199 0.000 0.989 108 V CB 1.763 33.466 31.823 -0.200 0.000 1.040 108 V HN 0.729 nan 8.190 nan 0.000 0.434 109 A N 1.579 124.406 122.820 0.011 0.000 2.301 109 A HA 0.791 5.114 4.320 0.005 0.000 0.312 109 A C -0.117 177.402 177.584 -0.108 0.000 1.182 109 A CA -0.321 51.742 52.037 0.044 0.000 0.826 109 A CB 0.493 19.572 19.000 0.132 0.000 1.134 109 A HN 1.182 nan 8.150 nan 0.000 0.501 110 c N 1.187 119.683 118.600 -0.174 0.000 2.614 110 c HA 0.945 5.518 4.570 0.005 0.000 0.320 110 c C -0.092 173.655 174.090 -0.572 0.000 1.200 110 c CA -0.402 55.591 56.329 -0.561 0.000 1.700 110 c CB 1.236 43.102 42.510 -1.074 0.000 2.275 110 c HN 1.026 nan 8.230 nan 0.000 0.492 111 E N 0.652 120.529 120.200 -0.537 0.000 2.409 111 E HA 0.531 4.884 4.350 0.005 0.000 0.280 111 E C -0.383 176.218 176.600 0.001 0.000 1.079 111 E CA 0.179 56.510 56.400 -0.115 0.000 0.840 111 E CB 1.406 31.096 29.700 -0.016 0.000 1.309 111 E HN 1.772 nan 8.360 nan 0.000 0.447 112 G N 1.393 110.282 108.800 0.149 0.000 2.728 112 G HA2 -0.182 3.781 3.960 0.005 0.000 0.294 112 G HA3 -0.182 3.781 3.960 0.005 0.000 0.294 112 G C -1.033 173.954 174.900 0.144 0.000 1.342 112 G CA -0.200 44.964 45.100 0.107 0.000 0.866 112 G HN 0.806 nan 8.290 nan 0.000 0.534 113 N N 0.835 119.581 118.700 0.077 0.000 2.549 113 N HA 0.542 5.285 4.740 0.005 0.000 0.281 113 N C -1.946 173.586 175.510 0.036 0.000 1.084 113 N CA -1.084 52.001 53.050 0.060 0.000 0.862 113 N CB 1.300 39.809 38.487 0.036 0.000 1.333 113 N HN 0.708 nan 8.380 nan 0.000 0.523 114 P HA -0.020 nan 4.420 nan 0.000 0.269 114 P C -1.133 176.215 177.300 0.080 0.000 1.209 114 P CA 0.038 63.165 63.100 0.046 0.000 0.776 114 P CB 0.570 32.282 31.700 0.020 0.000 0.876 115 Y N 2.861 123.119 120.300 -0.070 0.000 2.640 115 Y HA 0.298 4.852 4.550 0.006 0.000 0.355 115 Y C 0.293 176.111 175.900 -0.135 0.000 1.088 115 Y CA -0.353 57.688 58.100 -0.098 0.000 1.443 115 Y CB -0.405 37.985 38.460 -0.116 0.000 1.224 115 Y HN 0.229 nan 8.280 nan 0.000 0.516 116 V N 3.870 123.623 119.914 -0.269 0.000 3.126 116 V HA 0.760 4.884 4.120 0.005 0.000 0.314 116 V C -2.886 172.943 176.094 -0.442 0.000 1.138 116 V CA -3.415 58.700 62.300 -0.308 0.000 1.034 116 V CB 1.938 33.657 31.823 -0.173 0.000 1.075 116 V HN 0.420 nan 8.190 nan 0.000 0.442 117 P HA 0.280 nan 4.420 nan 0.000 0.268 117 P C 0.406 177.298 177.300 -0.680 0.000 1.204 117 P CA 0.285 62.908 63.100 -0.796 0.000 0.768 117 P CB 0.952 31.825 31.700 -1.379 0.000 0.842 118 V N -0.433 119.267 119.914 -0.357 0.000 3.451 118 V HA 0.387 4.510 4.120 0.005 0.000 0.288 118 V C -0.001 176.261 176.094 0.280 0.000 1.502 118 V CA 0.212 62.508 62.300 -0.008 0.000 1.026 118 V CB -0.880 30.940 31.823 -0.004 0.000 0.840 118 V HN 0.622 nan 8.190 nan 0.000 0.437 119 H N -0.370 118.788 119.070 0.148 0.000 3.085 119 H HA 0.571 5.130 4.556 0.005 0.000 0.356 119 H C -2.131 173.363 175.328 0.277 0.000 1.178 119 H CA -0.768 55.442 56.048 0.270 0.000 1.214 119 H CB 1.900 31.726 29.762 0.107 0.000 1.881 119 H HN 0.113 nan 8.280 nan 0.000 0.538 120 F N 4.664 124.290 119.950 -0.540 0.000 2.361 120 F HA 0.229 4.759 4.527 0.005 0.000 0.364 120 F C 0.502 175.769 175.800 -0.889 0.000 1.120 120 F CA -0.235 57.405 58.000 -0.601 0.000 1.102 120 F CB 0.983 39.381 39.000 -1.004 0.000 1.183 120 F HN 0.803 nan 8.300 nan 0.000 0.476 121 D N 3.609 123.526 120.400 -0.805 0.000 2.149 121 D HA 0.332 4.975 4.640 0.005 0.000 0.206 121 D C 0.084 176.231 176.300 -0.255 0.000 0.967 121 D CA 1.384 55.165 54.000 -0.364 0.000 0.848 121 D CB 0.414 41.149 40.800 -0.108 0.000 0.998 121 D HN 0.615 nan 8.370 nan 0.000 0.474 122 A N -1.353 121.178 122.820 -0.481 0.000 2.410 122 A HA 0.558 4.881 4.320 0.005 0.000 0.300 122 A C -1.418 176.013 177.584 -0.255 0.000 1.077 122 A CA -0.155 51.763 52.037 -0.199 0.000 0.610 122 A CB 0.497 19.452 19.000 -0.075 0.000 1.371 122 A HN 0.244 nan 8.150 nan 0.000 0.510 123 S N -0.795 114.911 115.700 0.010 0.000 2.549 123 S HA 0.872 5.345 4.470 0.005 0.000 0.280 123 S C -0.812 173.831 174.600 0.072 0.000 1.109 123 S CA -0.257 57.985 58.200 0.070 0.000 0.905 123 S CB 1.431 64.755 63.200 0.206 0.000 1.081 123 S HN 1.758 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.375 62.300 0.125 0.000 1.235 124 V CB 0.000 31.881 31.823 0.097 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556