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 3gqr_1_E DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KACWGKIGSH AGEYGAEALE RTFCSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGQ KVADALTQAV AHMDDLPTAM SALSDLHAYK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPAEFTPA VHASLDKFFS AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.083 176.094 -0.018 0.000 1.182 1 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 L N 0.505 121.721 121.223 -0.010 0.000 2.406 2 L HA 0.758 5.098 4.340 0.000 0.000 0.228 2 L C 0.173 177.039 176.870 -0.006 0.000 1.081 2 L CA 1.365 56.205 54.840 -0.001 0.000 1.089 2 L CB 0.908 42.979 42.059 0.020 0.000 2.191 2 L HN 1.157 nan 8.230 nan 0.000 0.520 3 S N -0.952 114.742 115.700 -0.011 0.000 2.705 3 S HA 0.182 4.653 4.470 0.000 0.000 0.856 3 S C 0.609 175.197 174.600 -0.020 0.000 0.805 3 S CA 0.146 58.336 58.200 -0.017 0.000 1.562 3 S CB -0.980 62.208 63.200 -0.021 0.000 1.125 3 S HN 0.822 nan 8.310 nan 0.000 0.217 4 A N 2.755 125.562 122.820 -0.022 0.000 1.978 4 A HA 0.159 4.479 4.320 0.000 0.000 0.220 4 A C 2.300 179.865 177.584 -0.031 0.000 1.170 4 A CA 2.437 54.459 52.037 -0.026 0.000 0.636 4 A CB -0.871 18.115 19.000 -0.023 0.000 0.810 4 A HN 1.727 nan 8.150 nan 0.000 0.448 5 A N 0.160 122.962 122.820 -0.030 0.000 1.845 5 A HA -0.184 4.136 4.320 0.000 0.000 0.215 5 A C 1.842 179.401 177.584 -0.041 0.000 1.195 5 A CA 1.741 53.758 52.037 -0.033 0.000 0.616 5 A CB -0.681 18.300 19.000 -0.031 0.000 0.832 5 A HN 0.461 nan 8.150 nan 0.000 0.443 6 D N -0.055 120.321 120.400 -0.041 0.000 2.116 6 D HA -0.180 4.461 4.640 0.000 0.000 0.193 6 D C 1.899 178.157 176.300 -0.069 0.000 0.998 6 D CA 1.628 55.599 54.000 -0.048 0.000 0.836 6 D CB -0.338 40.443 40.800 -0.032 0.000 0.951 6 D HN 0.493 nan 8.370 nan 0.000 0.449 7 K N 0.592 120.953 120.400 -0.065 0.000 2.059 7 K HA -0.134 4.186 4.320 0.000 0.000 0.212 7 K C 2.399 178.938 176.600 -0.102 0.000 1.050 7 K CA 1.272 57.502 56.287 -0.094 0.000 0.927 7 K CB -0.212 32.249 32.500 -0.065 0.000 0.714 7 K HN -0.038 nan 8.250 nan 0.000 0.447 8 S N 1.192 116.850 115.700 -0.070 0.000 2.359 8 S HA -0.154 4.316 4.470 0.000 0.000 0.223 8 S C 1.622 176.187 174.600 -0.059 0.000 1.039 8 S CA 1.455 59.620 58.200 -0.057 0.000 1.042 8 S CB -0.364 62.811 63.200 -0.042 0.000 0.915 8 S HN 0.332 nan 8.310 nan 0.000 0.439 9 N N 0.792 119.455 118.700 -0.062 0.000 2.188 9 N HA -0.042 4.698 4.740 0.000 0.000 0.184 9 N C 1.762 177.233 175.510 -0.065 0.000 1.018 9 N CA 1.031 54.049 53.050 -0.053 0.000 0.858 9 N CB -0.304 38.151 38.487 -0.053 0.000 0.989 9 N HN 0.235 nan 8.380 nan 0.000 0.426 10 V N 1.835 121.673 119.914 -0.128 0.000 2.379 10 V HA -0.151 3.969 4.120 0.000 0.000 0.245 10 V C 2.398 178.400 176.094 -0.154 0.000 1.044 10 V CA 1.354 63.525 62.300 -0.215 0.000 1.036 10 V CB -0.353 31.169 31.823 -0.502 0.000 0.664 10 V HN 0.217 nan 8.190 nan 0.000 0.453 11 K N 0.182 120.496 120.400 -0.144 0.000 2.002 11 K HA -0.172 4.148 4.320 0.000 0.000 0.209 11 K C 2.350 178.950 176.600 -0.000 0.000 1.048 11 K CA 1.578 57.823 56.287 -0.070 0.000 0.930 11 K CB -0.464 31.992 32.500 -0.073 0.000 0.714 11 K HN 0.448 nan 8.250 nan 0.000 0.438 12 A N 0.836 123.648 122.820 -0.013 0.000 1.908 12 A HA -0.250 4.070 4.320 0.000 0.000 0.218 12 A C 2.448 180.045 177.584 0.022 0.000 1.181 12 A CA 1.955 53.994 52.037 0.003 0.000 0.627 12 A CB -1.117 17.878 19.000 -0.008 0.000 0.818 12 A HN 0.589 nan 8.150 nan 0.000 0.445 13 C N -1.969 117.354 119.300 0.038 0.000 2.500 13 C HA -0.020 4.440 4.460 0.000 0.000 0.279 13 C C 2.429 177.468 174.990 0.082 0.000 1.288 13 C CA 0.934 59.986 59.018 0.056 0.000 1.710 13 C CB -1.326 26.465 27.740 0.085 0.000 2.052 13 C HN 0.742 nan 8.230 nan 0.000 0.488 14 W N 1.244 122.508 121.300 -0.059 0.000 2.350 14 W HA -0.007 4.653 4.660 0.000 0.000 0.289 14 W C 2.147 178.656 176.519 -0.016 0.000 1.215 14 W CA 1.457 58.787 57.345 -0.025 0.000 1.236 14 W CB -0.598 28.832 29.460 -0.050 0.000 1.130 14 W HN 0.564 nan 8.180 nan 0.000 0.541 15 G N 0.575 109.434 108.800 0.099 0.000 2.422 15 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 15 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 15 G C 1.567 176.444 174.900 -0.039 0.000 1.140 15 G CA 0.605 45.720 45.100 0.024 0.000 0.775 15 G HN 0.055 nan 8.290 nan 0.000 0.545 16 K N 0.252 120.619 120.400 -0.055 0.000 2.209 16 K HA 0.003 4.323 4.320 0.000 0.000 0.204 16 K C 2.206 178.730 176.600 -0.127 0.000 1.048 16 K CA 0.641 56.884 56.287 -0.074 0.000 0.940 16 K CB -0.220 32.233 32.500 -0.078 0.000 0.729 16 K HN 0.464 nan 8.250 nan 0.000 0.451 17 I N -0.664 119.759 120.570 -0.245 0.000 2.803 17 I HA -0.036 4.134 4.170 0.000 0.000 0.227 17 I C 2.085 178.107 176.117 -0.158 0.000 1.053 17 I CA 0.949 62.122 61.300 -0.211 0.000 1.413 17 I CB -0.935 36.779 38.000 -0.477 0.000 1.247 17 I HN 0.259 nan 8.210 nan 0.000 0.423 18 G N 1.139 109.741 108.800 -0.331 0.000 4.861 18 G HA2 -0.438 3.522 3.960 0.000 0.000 0.226 18 G HA3 -0.438 3.522 3.960 0.000 0.000 0.226 18 G C 1.361 176.113 174.900 -0.246 0.000 1.350 18 G CA 1.354 46.319 45.100 -0.225 0.000 1.018 18 G HN 0.566 nan 8.290 nan 0.000 0.712 19 S N -0.268 115.227 115.700 -0.341 0.000 2.446 19 S HA 0.078 4.548 4.470 0.000 0.000 0.225 19 S C 1.716 175.980 174.600 -0.560 0.000 1.016 19 S CA 1.485 59.415 58.200 -0.451 0.000 0.943 19 S CB -0.405 62.471 63.200 -0.540 0.000 0.786 19 S HN 0.790 nan 8.310 nan 0.000 0.508 20 H N 0.806 119.644 119.070 -0.386 0.000 2.553 20 H HA 0.462 5.018 4.556 0.000 0.000 0.265 20 H C 2.261 176.936 175.328 -1.088 0.000 0.964 20 H CA 0.543 56.167 56.048 -0.707 0.000 1.156 20 H CB -0.154 29.171 29.762 -0.727 0.000 1.411 20 H HN 0.567 nan 8.280 nan 0.000 0.558 21 A N 1.398 123.873 122.820 -0.576 0.000 1.933 21 A HA -0.087 4.233 4.320 0.000 0.000 0.218 21 A C 2.738 180.215 177.584 -0.179 0.000 1.175 21 A CA 1.452 53.250 52.037 -0.398 0.000 0.628 21 A CB -1.046 17.781 19.000 -0.288 0.000 0.814 21 A HN 0.445 nan 8.150 nan 0.000 0.444 22 G N 0.411 109.113 108.800 -0.163 0.000 2.422 22 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 22 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 22 G C 1.433 176.307 174.900 -0.042 0.000 1.146 22 G CA 1.079 46.143 45.100 -0.060 0.000 0.769 22 G HN 0.793 nan 8.290 nan 0.000 0.547 23 E N -0.647 119.483 120.200 -0.117 0.000 2.358 23 E HA -0.071 4.280 4.350 0.000 0.000 0.195 23 E C 1.605 178.302 176.600 0.162 0.000 1.010 23 E CA 0.431 56.822 56.400 -0.015 0.000 0.856 23 E CB -0.290 29.380 29.700 -0.048 0.000 0.795 23 E HN 0.472 nan 8.360 nan 0.000 0.504 24 Y N 1.241 121.541 120.300 -0.000 0.000 2.420 24 Y HA 0.246 4.796 4.550 0.000 0.000 0.292 24 Y C 2.628 178.553 175.900 0.041 0.000 1.119 24 Y CA 0.443 58.562 58.100 0.031 0.000 1.229 24 Y CB -0.902 37.576 38.460 0.029 0.000 1.026 24 Y HN 0.172 nan 8.280 nan 0.000 0.554 25 G N -0.052 108.862 108.800 0.191 0.000 2.418 25 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 25 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 25 G C 1.928 176.862 174.900 0.057 0.000 1.158 25 G CA 1.083 46.248 45.100 0.109 0.000 0.771 25 G HN 0.417 nan 8.290 nan 0.000 0.545 26 A N 0.496 123.359 122.820 0.071 0.000 1.969 26 A HA 0.054 4.374 4.320 0.000 0.000 0.218 26 A C 2.126 179.742 177.584 0.052 0.000 1.169 26 A CA 1.915 53.988 52.037 0.060 0.000 0.635 26 A CB -0.337 18.701 19.000 0.063 0.000 0.810 26 A HN 0.494 nan 8.150 nan 0.000 0.445 27 E N -0.054 120.197 120.200 0.085 0.000 2.072 27 E HA -0.047 4.303 4.350 0.000 0.000 0.190 27 E C 2.091 178.698 176.600 0.012 0.000 0.982 27 E CA 0.885 57.330 56.400 0.075 0.000 0.803 27 E CB -0.240 29.544 29.700 0.141 0.000 0.755 27 E HN 0.505 nan 8.360 nan 0.000 0.453 28 A N 1.285 124.105 122.820 -0.001 0.000 1.902 28 A HA -0.143 4.178 4.320 0.000 0.000 0.217 28 A C 2.213 179.704 177.584 -0.155 0.000 1.181 28 A CA 1.014 53.010 52.037 -0.068 0.000 0.623 28 A CB -0.665 18.298 19.000 -0.060 0.000 0.818 28 A HN 0.324 nan 8.150 nan 0.000 0.443 29 L N -0.852 120.257 121.223 -0.191 0.000 1.989 29 L HA -0.250 4.090 4.340 0.000 0.000 0.211 29 L C 2.710 179.341 176.870 -0.399 0.000 1.071 29 L CA 2.112 56.696 54.840 -0.427 0.000 0.749 29 L CB -0.615 41.277 42.059 -0.278 0.000 0.890 29 L HN 0.661 nan 8.230 nan 0.000 0.431 30 E N 0.410 120.560 120.200 -0.083 0.000 2.033 30 E HA -0.284 4.066 4.350 0.000 0.000 0.199 30 E C 2.317 178.923 176.600 0.010 0.000 1.011 30 E CA 1.637 58.067 56.400 0.050 0.000 0.815 30 E CB -0.011 29.736 29.700 0.077 0.000 0.755 30 E HN 0.309 nan 8.360 nan 0.000 0.451 31 R N -0.362 120.117 120.500 -0.036 0.000 2.105 31 R HA -0.124 4.216 4.340 0.000 0.000 0.239 31 R C 2.534 178.819 176.300 -0.025 0.000 1.135 31 R CA 1.844 57.920 56.100 -0.040 0.000 0.967 31 R CB -0.538 29.729 30.300 -0.056 0.000 0.861 31 R HN 0.285 nan 8.270 nan 0.000 0.442 32 T N 0.868 115.374 114.554 -0.079 0.000 2.701 32 T HA -0.100 4.250 4.350 0.000 0.000 0.263 32 T C 1.454 176.168 174.700 0.022 0.000 1.040 32 T CA 1.317 63.408 62.100 -0.016 0.000 1.147 32 T CB -0.249 68.454 68.868 -0.275 0.000 0.865 32 T HN 0.075 nan 8.240 nan 0.000 0.426 33 F N 0.591 120.567 119.950 0.043 0.000 2.293 33 F HA 0.033 4.560 4.527 0.000 0.000 0.300 33 F C 2.668 178.462 175.800 -0.009 0.000 1.086 33 F CA -0.576 57.434 58.000 0.017 0.000 1.375 33 F CB -1.209 37.774 39.000 -0.027 0.000 1.045 33 F HN 0.294 nan 8.300 nan 0.000 0.516 34 C N -0.714 118.661 119.300 0.126 0.000 2.576 34 C HA -0.041 4.419 4.460 0.000 0.000 0.281 34 C C 2.929 177.853 174.990 -0.109 0.000 1.292 34 C CA 1.348 60.377 59.018 0.018 0.000 1.697 34 C CB -1.091 26.650 27.740 0.002 0.000 2.109 34 C HN 0.353 nan 8.230 nan 0.000 0.497 35 S N 0.028 115.588 115.700 -0.233 0.000 2.428 35 S HA 0.104 4.574 4.470 0.000 0.000 0.230 35 S C 0.220 174.233 174.600 -0.977 0.000 1.014 35 S CA 0.864 58.694 58.200 -0.618 0.000 0.957 35 S CB -0.281 62.428 63.200 -0.818 0.000 0.784 35 S HN 0.650 nan 8.310 nan 0.000 0.499 36 F N 0.974 120.821 119.950 -0.171 0.000 2.584 36 F HA 0.359 4.887 4.527 0.000 0.000 0.328 36 F C -2.209 173.531 175.800 -0.101 0.000 1.407 36 F CA -2.329 55.478 58.000 -0.322 0.000 1.145 36 F CB 0.993 39.547 39.000 -0.743 0.000 1.440 36 F HN -0.065 nan 8.300 nan 0.000 0.580 37 P HA -0.154 nan 4.420 nan 0.000 0.229 37 P C 1.485 178.871 177.300 0.144 0.000 1.150 37 P CA 1.349 64.512 63.100 0.105 0.000 0.765 37 P CB -0.269 31.452 31.700 0.034 0.000 0.783 38 T N -3.681 110.975 114.554 0.170 0.000 3.023 38 T HA -0.092 4.258 4.350 0.000 0.000 0.266 38 T C 1.762 176.646 174.700 0.307 0.000 1.093 38 T CA 1.596 63.816 62.100 0.200 0.000 1.129 38 T CB -1.597 67.405 68.868 0.224 0.000 0.899 38 T HN 0.208 nan 8.240 nan 0.000 0.491 39 T N 1.049 115.853 114.554 0.416 0.000 2.803 39 T HA -0.084 4.266 4.350 0.000 0.000 0.269 39 T C 1.843 176.928 174.700 0.643 0.000 1.052 39 T CA 0.980 63.423 62.100 0.571 0.000 1.136 39 T CB -0.566 68.602 68.868 0.500 0.000 0.864 39 T HN 0.441 nan 8.240 nan 0.000 0.467 40 K N 1.317 121.985 120.400 0.447 0.000 2.281 40 K HA -0.105 4.215 4.320 0.000 0.000 0.203 40 K C 2.585 179.238 176.600 0.088 0.000 1.046 40 K CA 1.697 58.083 56.287 0.164 0.000 0.938 40 K CB -0.650 31.851 32.500 0.001 0.000 0.737 40 K HN 0.735 nan 8.250 nan 0.000 0.458 41 T N -2.005 112.580 114.554 0.052 0.000 3.051 41 T HA -0.120 4.230 4.350 0.000 0.000 0.269 41 T C 1.544 176.068 174.700 -0.293 0.000 1.127 41 T CA 0.771 62.778 62.100 -0.156 0.000 1.107 41 T CB -0.260 68.456 68.868 -0.254 0.000 0.898 41 T HN 0.185 nan 8.240 nan 0.000 0.517 42 Y N 0.170 120.441 120.300 -0.048 0.000 2.448 42 Y HA 0.382 4.932 4.550 0.000 0.000 0.289 42 Y C 0.717 176.311 175.900 -0.511 0.000 1.114 42 Y CA -0.414 57.514 58.100 -0.287 0.000 1.235 42 Y CB 0.119 38.344 38.460 -0.392 0.000 1.045 42 Y HN 0.236 nan 8.280 nan 0.000 0.554 43 F N 0.638 120.531 119.950 -0.095 0.000 2.701 43 F HA 0.347 4.874 4.527 0.000 0.000 0.315 43 F C -1.963 173.733 175.800 -0.173 0.000 1.277 43 F CA -2.261 55.556 58.000 -0.305 0.000 1.180 43 F CB 0.396 38.939 39.000 -0.762 0.000 1.273 43 F HN -0.056 nan 8.300 nan 0.000 0.532 44 P HA -0.059 nan 4.420 nan 0.000 0.231 44 P C 0.015 177.077 177.300 -0.397 0.000 1.168 44 P CA 1.338 64.280 63.100 -0.262 0.000 0.779 44 P CB 0.081 31.546 31.700 -0.391 0.000 0.844 45 H N -2.040 117.141 119.070 0.185 0.000 2.591 45 H HA 0.342 4.898 4.556 0.000 0.000 0.241 45 H C -0.691 174.765 175.328 0.213 0.000 1.292 45 H CA -0.479 55.658 56.048 0.148 0.000 1.022 45 H CB -0.366 29.441 29.762 0.076 0.000 1.875 45 H HN -0.043 nan 8.280 nan 0.000 0.570 46 F N 0.640 120.615 119.950 0.041 0.000 2.507 46 F HA 0.185 4.712 4.527 0.000 0.000 0.327 46 F C 0.393 176.175 175.800 -0.029 0.000 1.068 46 F CA -1.497 56.510 58.000 0.011 0.000 0.965 46 F CB 1.308 40.295 39.000 -0.022 0.000 1.192 46 F HN 0.124 nan 8.300 nan 0.000 0.476 47 D N 2.757 123.213 120.400 0.092 0.000 2.344 47 D HA 0.152 4.792 4.640 0.000 0.000 0.253 47 D C 0.066 176.407 176.300 0.069 0.000 1.255 47 D CA 0.459 54.493 54.000 0.056 0.000 0.894 47 D CB 0.286 41.099 40.800 0.022 0.000 1.067 47 D HN 0.498 nan 8.370 nan 0.000 0.492 48 L N 2.749 123.980 121.223 0.014 0.000 2.818 48 L HA 0.133 4.473 4.340 0.000 0.000 0.243 48 L C 0.783 177.652 176.870 -0.002 0.000 1.185 48 L CA -0.338 54.466 54.840 -0.061 0.000 0.988 48 L CB -0.066 41.843 42.059 -0.250 0.000 1.292 48 L HN 0.298 nan 8.230 nan 0.000 0.519 49 S N -2.067 113.653 115.700 0.032 0.000 2.601 49 S HA 0.125 4.595 4.470 0.000 0.000 0.271 49 S C 0.061 174.715 174.600 0.092 0.000 1.305 49 S CA -0.599 57.639 58.200 0.064 0.000 1.022 49 S CB 0.585 63.820 63.200 0.057 0.000 0.940 49 S HN 0.390 nan 8.310 nan 0.000 0.525 50 H N 1.232 120.324 119.070 0.037 0.000 3.214 50 H HA 0.292 4.848 4.556 0.000 0.000 0.291 50 H C 1.413 176.767 175.328 0.044 0.000 0.926 50 H CA 1.311 57.385 56.048 0.042 0.000 1.409 50 H CB -0.697 29.082 29.762 0.028 0.000 1.406 50 H HN 1.359 nan 8.280 nan 0.000 0.561 51 G N 4.198 112.714 108.800 -0.473 0.000 2.338 51 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 51 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 51 G C 0.251 175.056 174.900 -0.159 0.000 1.040 51 G CA 0.570 45.437 45.100 -0.389 0.000 1.004 51 G HN 1.093 nan 8.290 nan 0.000 0.509 52 S N -1.212 114.455 115.700 -0.056 0.000 2.693 52 S HA 0.822 5.293 4.470 0.000 0.000 0.276 52 S C 1.659 176.269 174.600 0.017 0.000 1.192 52 S CA 0.306 58.502 58.200 -0.005 0.000 0.994 52 S CB 2.017 65.232 63.200 0.026 0.000 1.012 52 S HN 1.616 nan 8.310 nan 0.000 0.550 53 A N 0.447 123.277 122.820 0.018 0.000 1.929 53 A HA -0.002 4.318 4.320 0.000 0.000 0.216 53 A C 2.292 179.903 177.584 0.045 0.000 1.176 53 A CA 1.001 53.051 52.037 0.021 0.000 0.628 53 A CB -0.905 18.098 19.000 0.005 0.000 0.816 53 A HN 0.887 nan 8.150 nan 0.000 0.444 54 Q N -0.476 119.354 119.800 0.050 0.000 2.083 54 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 54 Q C 2.070 178.216 176.000 0.243 0.000 0.969 54 Q CA 1.564 57.417 55.803 0.083 0.000 0.838 54 Q CB -0.194 28.519 28.738 -0.042 0.000 0.900 54 Q HN 0.486 nan 8.270 nan 0.000 0.436 55 V N 1.149 121.199 119.914 0.227 0.000 2.667 55 V HA -0.208 3.912 4.120 0.000 0.000 0.252 55 V C 1.899 178.094 176.094 0.167 0.000 1.065 55 V CA 1.499 63.939 62.300 0.233 0.000 1.083 55 V CB -0.307 31.630 31.823 0.189 0.000 0.692 55 V HN 0.260 nan 8.190 nan 0.000 0.468 56 K N 0.291 120.761 120.400 0.117 0.000 2.116 56 K HA 0.020 4.340 4.320 0.000 0.000 0.203 56 K C 2.279 178.940 176.600 0.102 0.000 1.052 56 K CA 1.282 57.619 56.287 0.083 0.000 0.952 56 K CB -0.267 32.259 32.500 0.044 0.000 0.729 56 K HN 0.455 nan 8.250 nan 0.000 0.446 57 A N 0.397 123.294 122.820 0.130 0.000 1.930 57 A HA -0.153 4.167 4.320 0.000 0.000 0.215 57 A C 1.848 179.552 177.584 0.199 0.000 1.176 57 A CA 1.361 53.479 52.037 0.135 0.000 0.632 57 A CB -0.518 18.550 19.000 0.114 0.000 0.819 57 A HN 0.281 nan 8.150 nan 0.000 0.445 58 H N -0.271 118.905 119.070 0.177 0.000 2.363 58 H HA 0.072 4.628 4.556 0.000 0.000 0.301 58 H C 2.008 177.419 175.328 0.139 0.000 1.074 58 H CA 1.409 57.585 56.048 0.213 0.000 1.354 58 H CB -0.362 29.601 29.762 0.334 0.000 1.397 58 H HN 0.347 nan 8.280 nan 0.000 0.516 59 G N -0.282 108.589 108.800 0.119 0.000 2.882 59 G HA2 -0.119 3.841 3.960 0.000 0.000 0.206 59 G HA3 -0.119 3.841 3.960 0.000 0.000 0.206 59 G C 1.238 176.160 174.900 0.037 0.000 1.155 59 G CA 0.049 45.173 45.100 0.039 0.000 0.800 59 G HN 0.336 nan 8.290 nan 0.000 0.524 60 Q N 0.003 119.826 119.800 0.040 0.000 2.304 60 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 60 Q C 2.353 178.369 176.000 0.027 0.000 0.936 60 Q CA 0.453 56.279 55.803 0.038 0.000 0.878 60 Q CB -0.059 28.705 28.738 0.044 0.000 0.983 60 Q HN 0.403 nan 8.270 nan 0.000 0.516 61 K N 0.211 120.608 120.400 -0.003 0.000 2.103 61 K HA -0.090 4.230 4.320 0.000 0.000 0.207 61 K C 2.077 178.646 176.600 -0.053 0.000 1.048 61 K CA 1.157 57.430 56.287 -0.024 0.000 0.930 61 K CB 0.119 32.599 32.500 -0.033 0.000 0.716 61 K HN -0.020 nan 8.250 nan 0.000 0.444 62 V N 0.837 120.680 119.914 -0.118 0.000 2.323 62 V HA -0.192 3.928 4.120 0.000 0.000 0.244 62 V C 2.278 178.397 176.094 0.042 0.000 1.041 62 V CA 1.910 64.167 62.300 -0.072 0.000 1.025 62 V CB -0.551 31.204 31.823 -0.114 0.000 0.656 62 V HN 0.330 nan 8.190 nan 0.000 0.451 63 A N -0.022 122.853 122.820 0.091 0.000 1.940 63 A HA -0.256 4.064 4.320 0.000 0.000 0.219 63 A C 1.961 179.682 177.584 0.229 0.000 1.176 63 A CA 2.080 54.247 52.037 0.216 0.000 0.631 63 A CB -0.603 18.502 19.000 0.174 0.000 0.814 63 A HN 0.542 nan 8.150 nan 0.000 0.446 64 D N 0.116 120.596 120.400 0.134 0.000 2.084 64 D HA -0.051 4.589 4.640 0.000 0.000 0.194 64 D C 2.197 178.560 176.300 0.105 0.000 0.990 64 D CA 1.712 55.783 54.000 0.119 0.000 0.826 64 D CB -0.512 40.334 40.800 0.077 0.000 0.971 64 D HN 0.412 nan 8.370 nan 0.000 0.453 65 A N 0.266 123.128 122.820 0.070 0.000 2.121 65 A HA -0.041 4.279 4.320 0.000 0.000 0.218 65 A C 2.305 179.912 177.584 0.038 0.000 1.154 65 A CA 0.618 52.681 52.037 0.043 0.000 0.679 65 A CB -0.492 18.524 19.000 0.028 0.000 0.795 65 A HN 0.193 nan 8.150 nan 0.000 0.458 66 L N -0.970 120.286 121.223 0.055 0.000 2.131 66 L HA -0.092 4.248 4.340 0.000 0.000 0.206 66 L C 2.692 179.490 176.870 -0.120 0.000 1.087 66 L CA 1.573 56.410 54.840 -0.005 0.000 0.767 66 L CB -0.808 41.251 42.059 -0.001 0.000 0.917 66 L HN 0.356 nan 8.230 nan 0.000 0.441 67 T N -0.923 113.658 114.554 0.044 0.000 2.746 67 T HA -0.235 4.115 4.350 0.000 0.000 0.267 67 T C 1.834 176.574 174.700 0.067 0.000 1.039 67 T CA 1.217 63.372 62.100 0.091 0.000 1.142 67 T CB -0.236 68.833 68.868 0.336 0.000 0.866 67 T HN 0.351 nan 8.240 nan 0.000 0.444 68 Q N 0.872 120.725 119.800 0.088 0.000 2.061 68 Q HA -0.105 4.236 4.340 0.000 0.000 0.204 68 Q C 2.812 178.899 176.000 0.146 0.000 0.984 68 Q CA 1.539 57.404 55.803 0.103 0.000 0.846 68 Q CB -0.463 28.289 28.738 0.024 0.000 0.902 68 Q HN 0.607 nan 8.270 nan 0.000 0.421 69 A N 0.464 123.351 122.820 0.113 0.000 1.873 69 A HA -0.191 4.130 4.320 0.000 0.000 0.218 69 A C 2.354 180.055 177.584 0.194 0.000 1.193 69 A CA 1.776 53.935 52.037 0.204 0.000 0.629 69 A CB -0.960 18.215 19.000 0.292 0.000 0.826 69 A HN 0.242 nan 8.150 nan 0.000 0.447 70 V N -0.423 119.481 119.914 -0.018 0.000 2.469 70 V HA -0.223 3.897 4.120 0.000 0.000 0.251 70 V C 2.712 178.745 176.094 -0.102 0.000 1.064 70 V CA 1.881 64.018 62.300 -0.271 0.000 1.066 70 V CB -1.042 30.511 31.823 -0.450 0.000 0.667 70 V HN 0.628 nan 8.190 nan 0.000 0.461 71 A N -1.767 121.058 122.820 0.009 0.000 2.251 71 A HA 0.052 4.372 4.320 0.000 0.000 0.209 71 A C 1.190 178.674 177.584 -0.167 0.000 1.187 71 A CA 0.470 52.491 52.037 -0.027 0.000 0.823 71 A CB -0.432 18.594 19.000 0.044 0.000 0.846 71 A HN 0.701 nan 8.150 nan 0.000 0.486 72 H N -1.930 117.142 119.070 0.002 0.000 2.750 72 H HA 0.336 4.892 4.556 0.000 0.000 0.239 72 H C 1.099 176.442 175.328 0.024 0.000 1.210 72 H CA -0.157 55.899 56.048 0.014 0.000 0.936 72 H CB 0.115 29.889 29.762 0.019 0.000 2.074 72 H HN 0.335 nan 8.280 nan 0.000 0.622 73 M N -0.202 119.442 119.600 0.073 0.000 2.460 73 M HA -0.087 4.393 4.480 0.000 0.000 0.263 73 M C 0.818 177.145 176.300 0.045 0.000 1.071 73 M CA 1.137 56.484 55.300 0.078 0.000 1.096 73 M CB 0.263 32.880 32.600 0.027 0.000 1.408 73 M HN 0.229 nan 8.290 nan 0.000 0.463 74 D N 0.182 120.593 120.400 0.019 0.000 2.269 74 D HA -0.061 4.579 4.640 0.000 0.000 0.208 74 D C 0.199 176.513 176.300 0.024 0.000 0.963 74 D CA 1.185 55.189 54.000 0.008 0.000 0.864 74 D CB 0.061 40.853 40.800 -0.015 0.000 0.936 74 D HN 0.204 nan 8.370 nan 0.000 0.505 75 D N -0.502 119.930 120.400 0.053 0.000 2.978 75 D HA 0.141 4.782 4.640 0.000 0.000 0.268 75 D C 1.131 177.473 176.300 0.069 0.000 1.252 75 D CA -0.182 53.850 54.000 0.054 0.000 0.771 75 D CB -0.007 40.827 40.800 0.055 0.000 1.361 75 D HN -0.099 nan 8.370 nan 0.000 0.558 76 L N 0.989 122.244 121.223 0.053 0.000 2.083 76 L HA -0.018 4.322 4.340 0.000 0.000 0.209 76 L C -0.633 176.237 176.870 0.000 0.000 1.083 76 L CA 1.226 56.088 54.840 0.037 0.000 0.752 76 L CB -0.886 41.186 42.059 0.021 0.000 0.899 76 L HN 0.249 nan 8.230 nan 0.000 0.433 77 P HA -0.092 nan 4.420 nan 0.000 0.220 77 P C 1.386 178.679 177.300 -0.012 0.000 1.148 77 P CA 1.254 64.342 63.100 -0.021 0.000 0.803 77 P CB -0.012 31.675 31.700 -0.022 0.000 0.782 78 T N -0.783 113.771 114.554 0.000 0.000 2.852 78 T HA 0.056 4.406 4.350 0.000 0.000 0.256 78 T C 1.988 176.678 174.700 -0.016 0.000 1.038 78 T CA 1.082 63.182 62.100 0.000 0.000 1.141 78 T CB -0.997 67.880 68.868 0.015 0.000 0.869 78 T HN -0.015 nan 8.240 nan 0.000 0.439 79 A N 1.733 124.539 122.820 -0.023 0.000 1.986 79 A HA -0.027 4.293 4.320 0.000 0.000 0.220 79 A C 2.044 179.571 177.584 -0.095 0.000 1.171 79 A CA 1.359 53.329 52.037 -0.113 0.000 0.640 79 A CB -0.655 18.255 19.000 -0.149 0.000 0.811 79 A HN 0.480 nan 8.150 nan 0.000 0.451 80 M N -0.121 119.450 119.600 -0.048 0.000 2.405 80 M HA 0.040 4.520 4.480 0.000 0.000 0.292 80 M C 1.643 177.940 176.300 -0.005 0.000 1.111 80 M CA 0.695 55.977 55.300 -0.030 0.000 0.979 80 M CB 0.054 32.631 32.600 -0.038 0.000 1.426 80 M HN 0.526 nan 8.290 nan 0.000 0.509 81 S N 1.335 117.031 115.700 -0.007 0.000 2.392 81 S HA -0.208 4.262 4.470 0.000 0.000 0.232 81 S C 2.012 176.628 174.600 0.026 0.000 1.041 81 S CA 1.554 59.757 58.200 0.005 0.000 1.026 81 S CB -0.520 62.678 63.200 -0.002 0.000 0.845 81 S HN 0.548 nan 8.310 nan 0.000 0.465 82 A N 1.748 124.587 122.820 0.032 0.000 1.897 82 A HA 0.236 4.556 4.320 0.000 0.000 0.215 82 A C 2.317 179.962 177.584 0.101 0.000 1.181 82 A CA 1.159 53.229 52.037 0.054 0.000 0.620 82 A CB -0.701 18.326 19.000 0.044 0.000 0.821 82 A HN 0.510 nan 8.150 nan 0.000 0.443 83 L N -0.733 120.560 121.223 0.117 0.000 2.109 83 L HA -0.115 4.226 4.340 0.000 0.000 0.207 83 L C 2.841 179.871 176.870 0.268 0.000 1.086 83 L CA 1.165 56.140 54.840 0.224 0.000 0.760 83 L CB -0.419 41.730 42.059 0.151 0.000 0.910 83 L HN 0.323 nan 8.230 nan 0.000 0.437 84 S N -0.018 115.757 115.700 0.125 0.000 2.353 84 S HA -0.216 4.254 4.470 0.000 0.000 0.222 84 S C 1.492 176.191 174.600 0.165 0.000 1.035 84 S CA 1.701 59.964 58.200 0.104 0.000 1.025 84 S CB -0.257 62.964 63.200 0.035 0.000 0.902 84 S HN 0.422 nan 8.310 nan 0.000 0.440 85 D N 0.608 121.088 120.400 0.133 0.000 2.263 85 D HA -0.010 4.630 4.640 0.000 0.000 0.208 85 D C 1.677 178.086 176.300 0.182 0.000 0.971 85 D CA 0.278 54.361 54.000 0.139 0.000 0.867 85 D CB -0.166 40.672 40.800 0.064 0.000 0.929 85 D HN 0.218 nan 8.370 nan 0.000 0.492 86 L N -0.442 120.889 121.223 0.179 0.000 2.071 86 L HA -0.020 4.320 4.340 0.000 0.000 0.201 86 L C 1.696 178.624 176.870 0.097 0.000 1.076 86 L CA 1.733 56.648 54.840 0.124 0.000 0.755 86 L CB -0.422 41.693 42.059 0.094 0.000 0.915 86 L HN -0.030 nan 8.230 nan 0.000 0.445 87 H N -0.933 118.219 119.070 0.138 0.000 2.524 87 H HA 0.191 4.747 4.556 0.000 0.000 0.282 87 H C 1.753 177.192 175.328 0.185 0.000 1.016 87 H CA 1.042 57.191 56.048 0.168 0.000 1.270 87 H CB 0.043 29.975 29.762 0.284 0.000 1.394 87 H HN 0.500 nan 8.280 nan 0.000 0.568 88 A N -1.178 121.828 122.820 0.310 0.000 2.070 88 A HA 0.066 4.386 4.320 0.000 0.000 0.202 88 A C 1.644 179.326 177.584 0.163 0.000 1.277 88 A CA 0.045 52.302 52.037 0.367 0.000 0.872 88 A CB -0.196 19.054 19.000 0.417 0.000 0.933 88 A HN 0.418 nan 8.150 nan 0.000 0.475 89 Y N 0.174 120.505 120.300 0.051 0.000 2.353 89 Y HA 0.206 4.756 4.550 0.000 0.000 0.294 89 Y C 2.230 178.110 175.900 -0.032 0.000 1.135 89 Y CA 1.746 59.843 58.100 -0.006 0.000 1.176 89 Y CB 0.088 38.561 38.460 0.022 0.000 1.124 89 Y HN 0.178 nan 8.280 nan 0.000 0.537 90 K N -0.168 120.262 120.400 0.051 0.000 1.995 90 K HA -0.064 4.256 4.320 0.000 0.000 0.207 90 K C 1.582 178.128 176.600 -0.090 0.000 1.041 90 K CA 1.533 57.803 56.287 -0.029 0.000 0.942 90 K CB -0.331 32.211 32.500 0.071 0.000 0.731 90 K HN 0.235 nan 8.250 nan 0.000 0.439 91 L N 1.313 122.507 121.223 -0.048 0.000 2.395 91 L HA 0.111 4.451 4.340 0.000 0.000 0.218 91 L C 0.302 177.164 176.870 -0.014 0.000 1.130 91 L CA 0.877 55.698 54.840 -0.032 0.000 0.826 91 L CB -0.748 41.275 42.059 -0.059 0.000 0.941 91 L HN 0.212 nan 8.230 nan 0.000 0.451 92 R N -0.570 119.876 120.500 -0.090 0.000 3.034 92 R HA -0.173 4.167 4.340 0.000 0.000 0.237 92 R C -0.507 175.795 176.300 0.003 0.000 0.861 92 R CA 0.156 56.144 56.100 -0.186 0.000 0.588 92 R CB -1.835 28.281 30.300 -0.307 0.000 1.035 92 R HN -0.008 nan 8.270 nan 0.000 0.488 93 V N 1.496 121.461 119.914 0.084 0.000 2.450 93 V HA -0.044 4.076 4.120 0.000 0.000 0.281 93 V C 1.148 177.365 176.094 0.205 0.000 1.019 93 V CA 0.024 62.319 62.300 -0.009 0.000 1.062 93 V CB 0.848 32.570 31.823 -0.169 0.000 0.979 93 V HN 0.372 nan 8.190 nan 0.000 0.477 94 D N 7.379 127.909 120.400 0.217 0.000 2.493 94 D HA 0.028 4.668 4.640 0.000 0.000 0.240 94 D C -1.455 174.979 176.300 0.223 0.000 1.142 94 D CA -1.185 52.958 54.000 0.239 0.000 0.872 94 D CB 1.835 42.762 40.800 0.212 0.000 1.173 94 D HN 0.276 nan 8.370 nan 0.000 0.467 95 P HA -0.163 nan 4.420 nan 0.000 0.218 95 P C 1.547 178.856 177.300 0.013 0.000 1.146 95 P CA 0.502 63.659 63.100 0.096 0.000 0.820 95 P CB 0.286 31.952 31.700 -0.057 0.000 0.778 96 V N 0.054 119.898 119.914 -0.116 0.000 2.568 96 V HA -0.233 3.887 4.120 0.000 0.000 0.253 96 V C 2.061 177.666 176.094 -0.815 0.000 1.072 96 V CA 1.721 63.763 62.300 -0.431 0.000 1.084 96 V CB -1.069 30.514 31.823 -0.400 0.000 0.676 96 V HN 0.242 nan 8.190 nan 0.000 0.469 97 N N -0.467 117.996 118.700 -0.393 0.000 2.331 97 N HA -0.064 4.676 4.740 0.000 0.000 0.180 97 N C 1.722 177.077 175.510 -0.259 0.000 1.019 97 N CA 1.194 54.080 53.050 -0.274 0.000 0.881 97 N CB -0.215 38.203 38.487 -0.115 0.000 0.972 97 N HN 0.458 nan 8.380 nan 0.000 0.435 98 F N 1.857 121.671 119.950 -0.227 0.000 2.234 98 F HA -0.006 4.521 4.527 0.000 0.000 0.299 98 F C 2.255 177.950 175.800 -0.176 0.000 1.087 98 F CA 0.925 58.822 58.000 -0.172 0.000 1.340 98 F CB 0.068 38.971 39.000 -0.161 0.000 1.031 98 F HN -0.076 nan 8.300 nan 0.000 0.500 99 K N -0.719 119.621 120.400 -0.100 0.000 2.148 99 K HA -0.115 4.205 4.320 0.000 0.000 0.204 99 K C 1.799 178.345 176.600 -0.089 0.000 1.050 99 K CA 1.091 57.304 56.287 -0.122 0.000 0.942 99 K CB -0.300 32.061 32.500 -0.230 0.000 0.724 99 K HN 0.101 nan 8.250 nan 0.000 0.446 100 F N 0.947 120.715 119.950 -0.303 0.000 2.084 100 F HA -0.135 4.393 4.527 0.000 0.000 0.296 100 F C 2.157 177.778 175.800 -0.298 0.000 1.111 100 F CA 0.532 58.147 58.000 -0.642 0.000 1.224 100 F CB -1.007 37.543 39.000 -0.751 0.000 0.991 100 F HN -0.052 nan 8.300 nan 0.000 0.471 101 L N -0.095 121.112 121.223 -0.025 0.000 1.994 101 L HA -0.165 4.175 4.340 0.000 0.000 0.208 101 L C 2.436 179.237 176.870 -0.115 0.000 1.071 101 L CA 1.801 56.578 54.840 -0.105 0.000 0.745 101 L CB -1.330 40.604 42.059 -0.208 0.000 0.892 101 L HN 0.017 nan 8.230 nan 0.000 0.431 102 S N -1.114 114.535 115.700 -0.086 0.000 2.365 102 S HA -0.331 4.140 4.470 0.000 0.000 0.225 102 S C 1.983 176.646 174.600 0.104 0.000 1.039 102 S CA 1.694 59.854 58.200 -0.067 0.000 1.033 102 S CB -0.778 62.498 63.200 0.126 0.000 0.887 102 S HN 0.784 nan 8.310 nan 0.000 0.447 103 H N 0.387 119.510 119.070 0.088 0.000 2.387 103 H HA -0.042 4.514 4.556 0.000 0.000 0.299 103 H C 1.931 177.338 175.328 0.131 0.000 1.090 103 H CA 1.641 57.780 56.048 0.152 0.000 1.332 103 H CB -0.664 29.197 29.762 0.165 0.000 1.386 103 H HN 0.395 nan 8.280 nan 0.000 0.516 104 C N -0.044 119.199 119.300 -0.095 0.000 2.468 104 C HA 0.094 4.554 4.460 0.000 0.000 0.277 104 C C 2.820 177.726 174.990 -0.140 0.000 1.400 104 C CA 0.222 59.146 59.018 -0.157 0.000 1.770 104 C CB -1.016 26.711 27.740 -0.022 0.000 1.905 104 C HN 0.548 nan 8.230 nan 0.000 0.519 105 L N 0.200 121.348 121.223 -0.126 0.000 2.093 105 L HA -0.118 4.222 4.340 0.000 0.000 0.208 105 L C 2.449 179.368 176.870 0.083 0.000 1.085 105 L CA 1.409 56.187 54.840 -0.102 0.000 0.755 105 L CB -0.414 41.347 42.059 -0.497 0.000 0.904 105 L HN 0.348 nan 8.230 nan 0.000 0.435 106 L N -1.456 119.857 121.223 0.150 0.000 2.156 106 L HA -0.132 4.208 4.340 0.000 0.000 0.208 106 L C 2.389 179.109 176.870 -0.250 0.000 1.095 106 L CA 0.415 55.373 54.840 0.196 0.000 0.770 106 L CB -0.298 41.996 42.059 0.392 0.000 0.914 106 L HN 0.052 nan 8.230 nan 0.000 0.439 107 V N -0.546 119.196 119.914 -0.286 0.000 2.255 107 V HA -0.262 3.859 4.120 0.000 0.000 0.243 107 V C 2.544 178.420 176.094 -0.364 0.000 1.038 107 V CA 2.318 64.400 62.300 -0.363 0.000 1.008 107 V CB -0.712 30.897 31.823 -0.357 0.000 0.645 107 V HN 0.443 nan 8.190 nan 0.000 0.449 108 T N 0.726 115.120 114.554 -0.268 0.000 2.680 108 T HA -0.267 4.083 4.350 0.000 0.000 0.268 108 T C 1.829 176.327 174.700 -0.337 0.000 1.033 108 T CA 1.947 63.894 62.100 -0.255 0.000 1.152 108 T CB -0.375 68.424 68.868 -0.115 0.000 0.859 108 T HN 0.284 nan 8.240 nan 0.000 0.452 109 L N 0.262 121.314 121.223 -0.284 0.000 2.072 109 L HA 0.020 4.360 4.340 0.000 0.000 0.205 109 L C 3.051 179.689 176.870 -0.388 0.000 1.079 109 L CA 1.037 55.745 54.840 -0.220 0.000 0.752 109 L CB -0.628 41.439 42.059 0.013 0.000 0.906 109 L HN 0.258 nan 8.230 nan 0.000 0.436 110 A N -1.033 121.291 122.820 -0.826 0.000 1.972 110 A HA -0.224 4.097 4.320 0.000 0.000 0.219 110 A C 2.332 179.656 177.584 -0.433 0.000 1.169 110 A CA 1.637 53.177 52.037 -0.827 0.000 0.635 110 A CB -1.105 17.257 19.000 -1.064 0.000 0.810 110 A HN 0.530 nan 8.150 nan 0.000 0.446 111 C N -1.554 117.462 119.300 -0.472 0.000 2.432 111 C HA -0.013 4.447 4.460 0.000 0.000 0.282 111 C C 2.312 176.941 174.990 -0.602 0.000 1.388 111 C CA 0.975 59.685 59.018 -0.514 0.000 1.777 111 C CB -1.299 26.066 27.740 -0.625 0.000 1.882 111 C HN 0.665 nan 8.230 nan 0.000 0.520 112 H N -2.601 116.232 119.070 -0.394 0.000 2.927 112 H HA 0.153 4.709 4.556 0.000 0.000 0.255 112 H C 0.032 174.951 175.328 -0.682 0.000 0.974 112 H CA 0.714 56.438 56.048 -0.540 0.000 1.199 112 H CB 0.108 29.411 29.762 -0.765 0.000 1.447 112 H HN 0.545 nan 8.280 nan 0.000 0.467 113 H N 1.052 120.084 119.070 -0.063 0.000 2.439 113 H HA 0.155 4.711 4.556 0.000 0.000 0.230 113 H C -1.731 173.615 175.328 0.030 0.000 1.420 113 H CA -1.390 54.654 56.048 -0.006 0.000 1.305 113 H CB 1.188 30.968 29.762 0.031 0.000 1.667 113 H HN 0.144 nan 8.280 nan 0.000 0.515 114 P HA -0.178 nan 4.420 nan 0.000 0.218 114 P C 1.456 178.838 177.300 0.136 0.000 1.148 114 P CA 1.202 64.357 63.100 0.092 0.000 0.822 114 P CB 0.391 32.105 31.700 0.023 0.000 0.784 115 A N -0.217 122.672 122.820 0.115 0.000 2.066 115 A HA -0.148 4.173 4.320 0.000 0.000 0.218 115 A C 2.252 179.908 177.584 0.120 0.000 1.157 115 A CA 1.640 53.739 52.037 0.103 0.000 0.670 115 A CB -0.858 18.190 19.000 0.081 0.000 0.804 115 A HN 0.156 nan 8.150 nan 0.000 0.453 116 E N -1.473 118.828 120.200 0.168 0.000 2.201 116 E HA 0.099 4.449 4.350 0.000 0.000 0.193 116 E C 0.455 177.169 176.600 0.189 0.000 0.957 116 E CA -0.062 56.428 56.400 0.150 0.000 0.858 116 E CB -0.190 29.587 29.700 0.127 0.000 0.816 116 E HN 0.373 nan 8.360 nan 0.000 0.475 117 F N 2.934 122.930 119.950 0.077 0.000 2.665 117 F HA 0.092 4.619 4.527 0.000 0.000 0.360 117 F C -0.153 175.700 175.800 0.088 0.000 1.168 117 F CA 0.137 58.185 58.000 0.079 0.000 1.366 117 F CB -0.919 38.112 39.000 0.051 0.000 1.592 117 F HN -0.183 nan 8.300 nan 0.000 0.610 118 T N 0.607 115.163 114.554 0.002 0.000 2.926 118 T HA 0.101 4.451 4.350 0.000 0.000 0.307 118 T C -1.347 173.289 174.700 -0.106 0.000 1.059 118 T CA -1.461 60.625 62.100 -0.023 0.000 1.122 118 T CB 0.890 69.754 68.868 -0.007 0.000 0.972 118 T HN 0.050 nan 8.240 nan 0.000 0.545 119 P HA -0.288 nan 4.420 nan 0.000 0.222 119 P C 1.648 178.863 177.300 -0.142 0.000 1.159 119 P CA 2.128 65.181 63.100 -0.078 0.000 0.920 119 P CB -0.299 31.376 31.700 -0.042 0.000 0.793 120 A N -1.395 121.364 122.820 -0.102 0.000 1.929 120 A HA -0.103 4.217 4.320 0.000 0.000 0.216 120 A C 2.347 179.867 177.584 -0.108 0.000 1.176 120 A CA 1.671 53.648 52.037 -0.099 0.000 0.628 120 A CB -1.393 17.569 19.000 -0.063 0.000 0.816 120 A HN 0.084 nan 8.150 nan 0.000 0.444 121 V N -0.475 119.376 119.914 -0.104 0.000 2.488 121 V HA -0.217 3.903 4.120 0.000 0.000 0.246 121 V C 2.356 178.366 176.094 -0.140 0.000 1.046 121 V CA 1.872 64.118 62.300 -0.090 0.000 1.053 121 V CB -1.017 30.784 31.823 -0.038 0.000 0.679 121 V HN 0.862 nan 8.190 nan 0.000 0.458 122 H N 0.859 119.638 119.070 -0.485 0.000 2.289 122 H HA -0.240 4.316 4.556 0.000 0.000 0.296 122 H C 2.246 177.414 175.328 -0.267 0.000 1.091 122 H CA 1.737 57.365 56.048 -0.701 0.000 1.274 122 H CB 0.087 29.211 29.762 -1.063 0.000 1.364 122 H HN 0.398 nan 8.280 nan 0.000 0.490 123 A N 0.444 123.084 122.820 -0.300 0.000 1.908 123 A HA -0.206 4.114 4.320 0.000 0.000 0.218 123 A C 2.638 180.153 177.584 -0.116 0.000 1.181 123 A CA 2.168 54.047 52.037 -0.263 0.000 0.627 123 A CB -0.720 18.145 19.000 -0.225 0.000 0.818 123 A HN 0.689 nan 8.150 nan 0.000 0.445 124 S N -0.278 115.367 115.700 -0.091 0.000 2.406 124 S HA 0.079 4.550 4.470 0.000 0.000 0.224 124 S C 1.823 176.389 174.600 -0.057 0.000 1.030 124 S CA 0.919 59.081 58.200 -0.064 0.000 0.958 124 S CB -0.582 62.578 63.200 -0.068 0.000 0.811 124 S HN 0.411 nan 8.310 nan 0.000 0.489 125 L N 1.834 123.013 121.223 -0.074 0.000 2.083 125 L HA -0.165 4.175 4.340 0.000 0.000 0.209 125 L C 2.616 179.323 176.870 -0.272 0.000 1.083 125 L CA 1.946 56.674 54.840 -0.186 0.000 0.752 125 L CB -0.636 41.376 42.059 -0.079 0.000 0.899 125 L HN 0.379 nan 8.230 nan 0.000 0.433 126 D N 0.091 120.489 120.400 -0.003 0.000 2.117 126 D HA -0.212 4.428 4.640 0.000 0.000 0.197 126 D C 2.099 178.428 176.300 0.047 0.000 0.987 126 D CA 1.358 55.424 54.000 0.111 0.000 0.829 126 D CB 0.144 41.047 40.800 0.173 0.000 0.961 126 D HN 0.116 nan 8.370 nan 0.000 0.460 127 K N -0.985 119.421 120.400 0.010 0.000 2.209 127 K HA -0.091 4.229 4.320 0.000 0.000 0.204 127 K C 1.820 178.442 176.600 0.036 0.000 1.048 127 K CA 0.743 57.038 56.287 0.013 0.000 0.940 127 K CB -0.211 32.287 32.500 -0.003 0.000 0.729 127 K HN 0.241 nan 8.250 nan 0.000 0.451 128 F N 0.809 120.664 119.950 -0.159 0.000 2.118 128 F HA -0.083 4.444 4.527 0.000 0.000 0.293 128 F C 1.619 177.387 175.800 -0.053 0.000 1.102 128 F CA 1.061 58.957 58.000 -0.174 0.000 1.247 128 F CB -0.290 38.524 39.000 -0.310 0.000 1.017 128 F HN -0.167 nan 8.300 nan 0.000 0.475 129 F N 0.296 120.094 119.950 -0.254 0.000 2.202 129 F HA -0.144 4.383 4.527 0.000 0.000 0.301 129 F C 2.997 178.662 175.800 -0.225 0.000 1.082 129 F CA 1.353 59.160 58.000 -0.322 0.000 1.313 129 F CB -1.827 37.139 39.000 -0.056 0.000 1.024 129 F HN 0.108 nan 8.300 nan 0.000 0.495 130 S N -0.720 115.000 115.700 0.032 0.000 2.461 130 S HA 0.078 4.548 4.470 0.000 0.000 0.228 130 S C 2.207 176.750 174.600 -0.094 0.000 1.005 130 S CA 0.729 58.917 58.200 -0.019 0.000 0.942 130 S CB -0.295 62.909 63.200 0.006 0.000 0.776 130 S HN 0.273 nan 8.310 nan 0.000 0.514 131 A N 0.723 123.474 122.820 -0.116 0.000 1.898 131 A HA 0.079 4.399 4.320 0.000 0.000 0.214 131 A C 2.192 179.664 177.584 -0.187 0.000 1.183 131 A CA 1.311 53.273 52.037 -0.125 0.000 0.622 131 A CB -0.852 18.111 19.000 -0.061 0.000 0.824 131 A HN 0.392 nan 8.150 nan 0.000 0.444 132 V N 0.293 120.036 119.914 -0.286 0.000 2.287 132 V HA -0.265 3.855 4.120 0.000 0.000 0.248 132 V C 2.764 178.704 176.094 -0.258 0.000 1.053 132 V CA 2.479 64.607 62.300 -0.286 0.000 1.027 132 V CB -1.079 30.518 31.823 -0.376 0.000 0.646 132 V HN 0.540 nan 8.190 nan 0.000 0.447 133 S N -0.181 115.376 115.700 -0.239 0.000 2.368 133 S HA -0.207 4.263 4.470 0.000 0.000 0.225 133 S C 2.070 176.356 174.600 -0.524 0.000 1.030 133 S CA 1.940 59.895 58.200 -0.409 0.000 0.999 133 S CB -0.498 62.583 63.200 -0.199 0.000 0.844 133 S HN 0.724 nan 8.310 nan 0.000 0.459 134 T N 2.132 116.490 114.554 -0.328 0.000 2.708 134 T HA -0.061 4.290 4.350 0.000 0.000 0.266 134 T C 1.963 176.485 174.700 -0.296 0.000 1.037 134 T CA 1.261 63.182 62.100 -0.298 0.000 1.146 134 T CB -0.490 68.260 68.868 -0.196 0.000 0.865 134 T HN 0.193 nan 8.240 nan 0.000 0.435 135 V N 1.810 121.578 119.914 -0.244 0.000 2.261 135 V HA -0.111 4.009 4.120 0.000 0.000 0.246 135 V C 2.490 178.462 176.094 -0.204 0.000 1.047 135 V CA 1.511 63.700 62.300 -0.186 0.000 1.015 135 V CB -0.729 31.013 31.823 -0.135 0.000 0.642 135 V HN 0.463 nan 8.190 nan 0.000 0.446 136 L N 0.696 121.745 121.223 -0.289 0.000 2.275 136 L HA -0.093 4.247 4.340 0.000 0.000 0.215 136 L C 2.162 178.884 176.870 -0.246 0.000 1.119 136 L CA 1.792 56.475 54.840 -0.261 0.000 0.790 136 L CB -1.000 40.858 42.059 -0.336 0.000 0.919 136 L HN 0.582 nan 8.230 nan 0.000 0.443 137 T N -5.324 108.966 114.554 -0.439 0.000 3.186 137 T HA 0.098 4.448 4.350 0.000 0.000 0.257 137 T C 1.531 175.938 174.700 -0.488 0.000 1.029 137 T CA 0.289 62.124 62.100 -0.442 0.000 0.916 137 T CB 0.675 69.121 68.868 -0.703 0.000 1.041 137 T HN 0.079 nan 8.240 nan 0.000 0.562 138 S N 2.052 117.618 115.700 -0.223 0.000 2.472 138 S HA -0.031 4.439 4.470 0.000 0.000 0.213 138 S C 0.997 175.550 174.600 -0.078 0.000 1.064 138 S CA 0.725 58.827 58.200 -0.163 0.000 1.144 138 S CB -0.172 62.975 63.200 -0.088 0.000 1.085 138 S HN 0.389 nan 8.310 nan 0.000 0.405 139 K N 1.819 122.251 120.400 0.053 0.000 2.307 139 K HA 0.172 4.493 4.320 0.000 0.000 0.240 139 K C 0.330 177.088 176.600 0.264 0.000 1.214 139 K CA -0.040 56.314 56.287 0.110 0.000 1.149 139 K CB -0.515 32.029 32.500 0.074 0.000 1.668 139 K HN 0.577 nan 8.250 nan 0.000 0.314 140 Y N 1.436 121.759 120.300 0.038 0.000 2.387 140 Y HA -0.166 4.385 4.550 0.000 0.000 0.234 140 Y C 1.452 177.396 175.900 0.073 0.000 1.007 140 Y CA 0.590 58.719 58.100 0.049 0.000 1.012 140 Y CB 0.289 38.757 38.460 0.013 0.000 1.017 140 Y HN 0.286 nan 8.280 nan 0.000 0.486 141 R N 0.000 120.628 120.500 0.214 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.168 56.100 0.113 0.000 0.921 141 R CB 0.000 30.343 30.300 0.072 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535