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 1twa_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFcRDc NNMLYPREDK ENNRLLFECR TcSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKcHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVcLScSHIF TSDQKNKRTQ F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 T N 1.978 116.539 114.554 0.012 0.000 2.919 2 T HA 0.428 4.778 4.350 -0.000 0.000 0.302 2 T C 0.482 175.204 174.700 0.036 0.000 1.031 2 T CA 0.295 62.396 62.100 0.001 0.000 1.127 2 T CB 1.260 70.110 68.868 -0.030 0.000 0.952 2 T HN 0.225 nan 8.240 nan 0.000 0.540 3 T N 3.193 117.736 114.554 -0.018 0.000 3.077 3 T HA 0.338 4.688 4.350 -0.000 0.000 0.359 3 T C -0.369 174.275 174.700 -0.092 0.000 1.108 3 T CA -0.570 61.549 62.100 0.031 0.000 1.170 3 T CB -0.350 68.537 68.868 0.032 0.000 1.045 3 T HN 0.542 nan 8.240 nan 0.000 0.505 4 F N 3.156 122.990 119.950 -0.195 0.000 1.891 4 F HA -0.246 4.281 4.527 -0.000 0.000 0.205 4 F C 0.931 176.499 175.800 -0.386 0.000 0.957 4 F CA 0.970 58.791 58.000 -0.298 0.000 0.612 4 F CB -0.016 38.884 39.000 -0.166 0.000 0.630 4 F HN 0.399 nan 8.300 nan 0.000 0.712 5 R N 3.840 124.021 120.500 -0.532 0.000 2.750 5 R HA 0.636 4.976 4.340 -0.000 0.000 0.281 5 R C -1.137 174.777 176.300 -0.643 0.000 0.972 5 R CA -1.037 54.814 56.100 -0.416 0.000 0.912 5 R CB 1.885 31.930 30.300 -0.425 0.000 1.187 5 R HN 0.287 nan 8.270 nan 0.000 0.464 6 F N -0.257 119.665 119.950 -0.047 0.000 2.538 6 F HA 0.330 4.857 4.527 -0.000 0.000 0.325 6 F C 0.614 176.340 175.800 -0.122 0.000 1.066 6 F CA -0.875 57.089 58.000 -0.061 0.000 0.946 6 F CB 1.055 40.027 39.000 -0.047 0.000 1.199 6 F HN 0.367 nan 8.300 nan 0.000 0.473 7 c N 3.939 122.543 118.600 0.005 0.000 2.523 7 c HA 0.005 4.575 4.570 -0.000 0.000 0.406 7 c C 2.347 176.226 174.090 -0.352 0.000 1.449 7 c CA -0.019 56.108 56.329 -0.336 0.000 1.588 7 c CB -0.640 41.775 42.510 -0.159 0.000 2.514 7 c HN 0.992 nan 8.230 nan 0.000 0.606 8 R N 2.987 123.075 120.500 -0.687 0.000 2.115 8 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 8 R C 1.200 177.398 176.300 -0.171 0.000 1.111 8 R CA 2.049 57.977 56.100 -0.287 0.000 0.976 8 R CB -0.136 30.068 30.300 -0.160 0.000 0.870 8 R HN 0.809 nan 8.270 nan 0.000 0.445 9 D N 0.668 120.957 120.400 -0.186 0.000 2.154 9 D HA -0.087 4.553 4.640 -0.000 0.000 0.211 9 D C 2.064 178.330 176.300 -0.057 0.000 0.977 9 D CA 1.538 55.495 54.000 -0.073 0.000 0.869 9 D CB -0.601 40.187 40.800 -0.020 0.000 1.022 9 D HN 0.475 nan 8.370 nan 0.000 0.461 10 c N -0.148 118.418 118.600 -0.056 0.000 2.514 10 c HA 0.212 4.782 4.570 -0.000 0.000 0.271 10 c C 1.083 175.173 174.090 0.000 0.000 1.399 10 c CA -0.479 55.842 56.329 -0.012 0.000 1.765 10 c CB -1.170 41.354 42.510 0.023 0.000 1.893 10 c HN 0.291 nan 8.230 nan 0.000 0.531 11 N N 1.861 120.557 118.700 -0.006 0.000 2.714 11 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 11 N C -0.658 174.945 175.510 0.154 0.000 1.117 11 N CA 0.792 53.856 53.050 0.024 0.000 0.719 11 N CB -2.064 36.370 38.487 -0.089 0.000 1.081 11 N HN 0.840 nan 8.380 nan 0.000 0.557 12 N N -0.554 118.255 118.700 0.183 0.000 2.476 12 N HA 0.388 5.128 4.740 -0.000 0.000 0.276 12 N C 0.250 175.904 175.510 0.239 0.000 1.204 12 N CA -0.687 52.502 53.050 0.233 0.000 0.974 12 N CB 0.751 39.332 38.487 0.157 0.000 1.204 12 N HN 0.127 nan 8.380 nan 0.000 0.543 13 M N 1.499 121.142 119.600 0.071 0.000 2.228 13 M HA 0.263 4.743 4.480 -0.000 0.000 0.326 13 M C -1.119 174.944 176.300 -0.394 0.000 1.122 13 M CA -0.102 55.004 55.300 -0.324 0.000 1.161 13 M CB 0.522 32.895 32.600 -0.379 0.000 1.437 13 M HN 0.328 nan 8.290 nan 0.000 0.465 14 L N 3.274 124.217 121.223 -0.466 0.000 2.322 14 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 14 L C -1.483 175.259 176.870 -0.213 0.000 1.036 14 L CA -0.768 53.944 54.840 -0.213 0.000 0.807 14 L CB 1.161 43.175 42.059 -0.076 0.000 1.226 14 L HN 0.635 nan 8.230 nan 0.000 0.433 15 Y N 1.345 121.778 120.300 0.222 0.000 2.462 15 Y HA 0.415 4.965 4.550 -0.000 0.000 0.346 15 Y C -2.243 173.726 175.900 0.117 0.000 0.976 15 Y CA -2.471 55.736 58.100 0.178 0.000 1.044 15 Y CB 1.867 40.366 38.460 0.065 0.000 1.230 15 Y HN 0.393 nan 8.280 nan 0.000 0.455 16 P HA 0.322 nan 4.420 nan 0.000 0.275 16 P C -0.958 176.213 177.300 -0.215 0.000 1.228 16 P CA -0.429 62.406 63.100 -0.442 0.000 0.786 16 P CB 0.783 32.241 31.700 -0.403 0.000 0.927 17 R N 1.152 121.494 120.500 -0.264 0.000 2.566 17 R HA 0.278 4.618 4.340 -0.000 0.000 0.271 17 R C -0.608 175.598 176.300 -0.156 0.000 1.071 17 R CA -0.874 55.137 56.100 -0.148 0.000 0.915 17 R CB 1.244 31.489 30.300 -0.092 0.000 1.228 17 R HN 0.588 nan 8.270 nan 0.000 0.449 18 E N 1.437 121.572 120.200 -0.109 0.000 2.259 18 E HA 0.108 4.458 4.350 -0.000 0.000 0.281 18 E C -0.733 175.826 176.600 -0.069 0.000 1.027 18 E CA -0.468 55.878 56.400 -0.091 0.000 0.838 18 E CB 1.010 30.667 29.700 -0.071 0.000 1.066 18 E HN 0.294 nan 8.360 nan 0.000 0.401 19 D N 4.428 124.790 120.400 -0.062 0.000 2.455 19 D HA 0.023 4.663 4.640 -0.000 0.000 0.234 19 D C 0.443 176.721 176.300 -0.037 0.000 1.224 19 D CA 0.142 54.115 54.000 -0.045 0.000 0.999 19 D CB 0.379 41.155 40.800 -0.040 0.000 1.072 19 D HN 0.507 nan 8.370 nan 0.000 0.514 20 K N 1.588 121.967 120.400 -0.035 0.000 2.144 20 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 20 K C 1.598 178.183 176.600 -0.024 0.000 1.047 20 K CA 1.303 57.572 56.287 -0.029 0.000 0.927 20 K CB 0.240 32.724 32.500 -0.026 0.000 0.716 20 K HN 0.471 nan 8.250 nan 0.000 0.454 21 E N -0.114 120.073 120.200 -0.022 0.000 2.086 21 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 21 E C 1.202 177.792 176.600 -0.017 0.000 0.975 21 E CA 0.670 57.059 56.400 -0.018 0.000 0.813 21 E CB 0.197 29.887 29.700 -0.016 0.000 0.768 21 E HN 0.307 nan 8.360 nan 0.000 0.457 22 N N 0.869 119.558 118.700 -0.019 0.000 2.205 22 N HA 0.025 4.765 4.740 -0.000 0.000 0.201 22 N C -0.660 174.840 175.510 -0.018 0.000 1.128 22 N CA 0.016 53.057 53.050 -0.017 0.000 0.867 22 N CB 0.577 39.054 38.487 -0.017 0.000 0.996 22 N HN 0.074 nan 8.380 nan 0.000 0.503 23 N N 1.607 120.294 118.700 -0.021 0.000 2.671 23 N HA -0.180 4.560 4.740 -0.000 0.000 0.261 23 N C -0.803 174.691 175.510 -0.025 0.000 1.053 23 N CA 0.905 53.941 53.050 -0.023 0.000 0.732 23 N CB -0.766 37.710 38.487 -0.018 0.000 0.887 23 N HN 0.471 nan 8.380 nan 0.000 0.546 24 R N -0.300 120.180 120.500 -0.033 0.000 2.774 24 R HA 0.543 4.883 4.340 -0.000 0.000 0.272 24 R C -0.631 175.633 176.300 -0.059 0.000 1.000 24 R CA -1.055 55.024 56.100 -0.036 0.000 0.906 24 R CB 1.180 31.463 30.300 -0.028 0.000 1.227 24 R HN 0.032 nan 8.270 nan 0.000 0.468 25 L N 2.621 123.806 121.223 -0.064 0.000 2.278 25 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 25 L C -1.122 175.669 176.870 -0.132 0.000 1.072 25 L CA 0.094 54.861 54.840 -0.122 0.000 0.819 25 L CB 0.533 42.516 42.059 -0.126 0.000 1.176 25 L HN 0.436 nan 8.230 nan 0.000 0.435 26 L N 4.798 125.904 121.223 -0.194 0.000 2.330 26 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 26 L C -0.876 175.790 176.870 -0.339 0.000 1.013 26 L CA -0.663 54.096 54.840 -0.135 0.000 0.816 26 L CB 1.539 43.546 42.059 -0.086 0.000 1.287 26 L HN 0.388 nan 8.230 nan 0.000 0.435 27 F N 0.840 120.786 119.950 -0.007 0.000 2.385 27 F HA 0.279 4.806 4.527 -0.000 0.000 0.360 27 F C 0.588 176.420 175.800 0.054 0.000 1.122 27 F CA -0.533 57.475 58.000 0.014 0.000 1.090 27 F CB 1.206 40.204 39.000 -0.004 0.000 1.150 27 F HN 0.461 nan 8.300 nan 0.000 0.472 28 E N 2.247 122.582 120.200 0.224 0.000 2.232 28 E HA 0.551 4.901 4.350 -0.000 0.000 0.265 28 E C -1.229 175.543 176.600 0.286 0.000 1.001 28 E CA -1.013 55.515 56.400 0.213 0.000 0.870 28 E CB 1.853 31.630 29.700 0.128 0.000 1.175 28 E HN 0.567 nan 8.360 nan 0.000 0.407 29 C N 1.147 120.617 119.300 0.283 0.000 2.365 29 C HA 0.443 4.903 4.460 -0.000 0.000 0.349 29 C C 0.963 176.096 174.990 0.238 0.000 1.191 29 C CA -0.574 58.610 59.018 0.277 0.000 2.114 29 C CB 0.316 28.198 27.740 0.238 0.000 2.367 29 C HN 0.896 nan 8.230 nan 0.000 0.530 30 R N 2.125 122.785 120.500 0.266 0.000 2.359 30 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 30 R C 1.135 177.500 176.300 0.109 0.000 0.913 30 R CA 0.264 56.449 56.100 0.142 0.000 1.075 30 R CB 0.186 30.526 30.300 0.067 0.000 1.087 30 R HN 0.769 nan 8.270 nan 0.000 0.515 31 T N -0.374 114.257 114.554 0.128 0.000 3.018 31 T HA 0.117 4.467 4.350 -0.000 0.000 0.246 31 T C 0.745 175.494 174.700 0.081 0.000 1.026 31 T CA 0.349 62.507 62.100 0.096 0.000 1.081 31 T CB 0.377 69.311 68.868 0.110 0.000 0.970 31 T HN 0.215 nan 8.240 nan 0.000 0.475 32 c N 0.185 118.844 118.600 0.099 0.000 2.803 32 c HA 0.693 5.263 4.570 -0.000 0.000 0.389 32 c C 1.215 175.376 174.090 0.118 0.000 1.433 32 c CA -0.776 55.615 56.329 0.104 0.000 1.714 32 c CB 1.274 43.864 42.510 0.134 0.000 2.106 32 c HN 0.192 nan 8.230 nan 0.000 0.480 33 S N -1.083 114.692 115.700 0.125 0.000 2.664 33 S HA 0.176 4.646 4.470 -0.000 0.000 0.245 33 S C -0.380 174.302 174.600 0.137 0.000 1.019 33 S CA -0.180 58.080 58.200 0.101 0.000 0.996 33 S CB -0.496 62.742 63.200 0.064 0.000 0.878 33 S HN 0.656 nan 8.310 nan 0.000 0.493 34 Y N 3.186 123.519 120.300 0.056 0.000 2.497 34 Y HA 0.369 4.919 4.550 -0.000 0.000 0.334 34 Y C -0.023 175.918 175.900 0.068 0.000 1.199 34 Y CA -0.017 58.118 58.100 0.059 0.000 1.425 34 Y CB 0.506 39.005 38.460 0.065 0.000 1.291 34 Y HN 0.121 nan 8.280 nan 0.000 0.562 35 V N 2.743 122.393 119.914 -0.440 0.000 3.147 35 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 35 V C -1.368 174.400 176.094 -0.544 0.000 1.209 35 V CA -0.993 61.120 62.300 -0.311 0.000 1.023 35 V CB 1.798 33.540 31.823 -0.136 0.000 1.059 35 V HN 0.884 nan 8.190 nan 0.000 0.435 36 E N 0.804 120.894 120.200 -0.184 0.000 2.392 36 E HA 0.468 4.818 4.350 -0.000 0.000 0.279 36 E C -1.212 175.421 176.600 0.055 0.000 0.964 36 E CA -0.920 55.442 56.400 -0.064 0.000 0.777 36 E CB 2.373 32.073 29.700 0.001 0.000 1.249 36 E HN 0.930 nan 8.360 nan 0.000 0.449 37 E N 1.411 121.637 120.200 0.043 0.000 2.373 37 E HA 0.501 4.851 4.350 -0.000 0.000 0.263 37 E C -0.505 176.174 176.600 0.131 0.000 1.073 37 E CA -0.849 55.584 56.400 0.055 0.000 0.894 37 E CB 1.092 30.811 29.700 0.032 0.000 1.008 37 E HN 0.543 nan 8.360 nan 0.000 0.420 38 A N 2.280 125.189 122.820 0.148 0.000 2.366 38 A HA 0.405 4.725 4.320 -0.000 0.000 0.272 38 A C 1.095 178.761 177.584 0.138 0.000 1.135 38 A CA 0.053 52.239 52.037 0.248 0.000 0.804 38 A CB 0.827 19.966 19.000 0.232 0.000 1.064 38 A HN 0.823 nan 8.150 nan 0.000 0.499 39 G N 1.407 110.281 108.800 0.123 0.000 2.404 39 G HA2 0.111 4.071 3.960 -0.000 0.000 0.215 39 G HA3 0.111 4.071 3.960 -0.000 0.000 0.215 39 G C 1.001 175.939 174.900 0.064 0.000 1.174 39 G CA 1.400 46.542 45.100 0.070 0.000 0.780 39 G HN 1.311 nan 8.290 nan 0.000 0.537 40 S N -0.403 115.343 115.700 0.077 0.000 2.751 40 S HA 0.647 5.117 4.470 -0.000 0.000 0.310 40 S C -2.079 172.569 174.600 0.080 0.000 1.128 40 S CA -0.770 57.470 58.200 0.067 0.000 0.931 40 S CB 2.303 65.532 63.200 0.049 0.000 1.177 40 S HN -0.008 nan 8.310 nan 0.000 0.530 41 P HA 0.282 nan 4.420 nan 0.000 0.267 41 P C -0.082 177.247 177.300 0.048 0.000 1.289 41 P CA -0.159 62.966 63.100 0.041 0.000 0.866 41 P CB -0.075 31.639 31.700 0.023 0.000 1.309 42 L N 1.236 122.493 121.223 0.057 0.000 2.485 42 L HA 0.077 4.417 4.340 -0.000 0.000 0.279 42 L C 1.109 178.032 176.870 0.087 0.000 1.124 42 L CA 0.292 55.170 54.840 0.064 0.000 0.888 42 L CB 0.272 42.359 42.059 0.048 0.000 1.217 42 L HN -0.270 nan 8.230 nan 0.000 0.464 43 V N 5.943 125.917 119.914 0.101 0.000 3.590 43 V HA 0.115 4.235 4.120 -0.000 0.000 0.265 43 V C -0.359 175.826 176.094 0.151 0.000 1.239 43 V CA 0.152 62.528 62.300 0.127 0.000 1.117 43 V CB -0.721 31.160 31.823 0.097 0.000 0.818 43 V HN 0.776 nan 8.190 nan 0.000 0.451 44 Y N 0.118 120.427 120.300 0.016 0.000 2.424 44 Y HA 0.668 5.218 4.550 -0.000 0.000 0.323 44 Y C -0.902 175.023 175.900 0.042 0.000 1.174 44 Y CA -1.207 56.906 58.100 0.021 0.000 1.060 44 Y CB 1.176 39.650 38.460 0.022 0.000 1.314 44 Y HN 0.034 nan 8.280 nan 0.000 0.439 45 R N 3.555 123.767 120.500 -0.479 0.000 2.621 45 R HA 0.476 4.816 4.340 -0.000 0.000 0.284 45 R C -2.383 173.530 176.300 -0.645 0.000 0.998 45 R CA -0.710 55.102 56.100 -0.480 0.000 0.895 45 R CB 0.995 31.178 30.300 -0.195 0.000 1.195 45 R HN 0.716 nan 8.270 nan 0.000 0.450 46 H N 2.069 120.857 119.070 -0.469 0.000 2.970 46 H HA 0.365 4.921 4.556 -0.000 0.000 0.315 46 H C -1.239 174.027 175.328 -0.104 0.000 0.992 46 H CA -0.680 55.212 56.048 -0.259 0.000 1.363 46 H CB 0.935 30.642 29.762 -0.091 0.000 1.532 46 H HN 0.658 nan 8.280 nan 0.000 0.514 47 E N 6.204 126.470 120.200 0.110 0.000 2.152 47 E HA 0.131 4.480 4.350 -0.000 0.000 0.285 47 E C 0.965 177.518 176.600 -0.079 0.000 1.043 47 E CA -0.321 56.068 56.400 -0.020 0.000 0.839 47 E CB 1.495 31.196 29.700 0.003 0.000 1.069 47 E HN 0.637 nan 8.360 nan 0.000 0.399 48 L N 2.747 123.844 121.223 -0.210 0.000 2.179 48 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 48 L C 0.892 177.738 176.870 -0.039 0.000 1.096 48 L CA 0.789 55.548 54.840 -0.136 0.000 0.779 48 L CB -0.154 41.804 42.059 -0.167 0.000 0.922 48 L HN 0.489 nan 8.230 nan 0.000 0.443 49 I N 0.179 120.731 120.570 -0.028 0.000 2.405 49 I HA 0.195 4.365 4.170 -0.000 0.000 0.280 49 I C -0.105 176.019 176.117 0.013 0.000 1.027 49 I CA 0.057 61.358 61.300 0.000 0.000 1.161 49 I CB 1.694 39.694 38.000 -0.000 0.000 1.300 49 I HN -0.103 nan 8.210 nan 0.000 0.463 50 T N 3.225 117.793 114.554 0.024 0.000 2.912 50 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 50 T C 0.596 175.317 174.700 0.035 0.000 1.030 50 T CA -0.444 61.672 62.100 0.027 0.000 1.020 50 T CB 1.161 70.045 68.868 0.028 0.000 1.056 50 T HN 0.560 nan 8.240 nan 0.000 0.480 51 N N 1.853 120.575 118.700 0.037 0.000 2.254 51 N HA 0.245 4.985 4.740 -0.000 0.000 0.190 51 N C 0.014 175.545 175.510 0.035 0.000 1.107 51 N CA -0.179 52.902 53.050 0.051 0.000 0.869 51 N CB 0.213 38.746 38.487 0.076 0.000 0.983 51 N HN 0.495 nan 8.380 nan 0.000 0.487 52 I N 1.075 121.659 120.570 0.024 0.000 2.662 52 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 52 I C 1.453 177.570 176.117 -0.001 0.000 1.161 52 I CA 0.855 62.163 61.300 0.013 0.000 1.415 52 I CB -0.647 37.360 38.000 0.011 0.000 1.385 52 I HN 0.409 nan 8.210 nan 0.000 0.552 53 G N 4.814 113.607 108.800 -0.013 0.000 2.159 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 53 G C 0.834 175.684 174.900 -0.083 0.000 0.986 53 G CA 0.181 45.256 45.100 -0.041 0.000 0.651 53 G HN 0.628 nan 8.290 nan 0.000 0.523 54 E N -0.523 119.612 120.200 -0.108 0.000 2.110 54 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 54 E C 2.068 178.453 176.600 -0.358 0.000 0.988 54 E CA 1.491 57.734 56.400 -0.262 0.000 0.804 54 E CB -0.001 29.515 29.700 -0.307 0.000 0.745 54 E HN 0.382 nan 8.360 nan 0.000 0.458 55 T N -0.005 114.416 114.554 -0.223 0.000 3.054 55 T HA 0.282 4.632 4.350 -0.000 0.000 0.255 55 T C -0.039 174.595 174.700 -0.110 0.000 1.035 55 T CA 0.065 62.083 62.100 -0.137 0.000 0.941 55 T CB 0.314 69.140 68.868 -0.069 0.000 1.026 55 T HN 0.144 nan 8.240 nan 0.000 0.533 56 A N 0.393 123.134 122.820 -0.132 0.000 2.565 56 A HA 0.471 4.791 4.320 -0.000 0.000 0.237 56 A C 1.577 179.026 177.584 -0.224 0.000 1.053 56 A CA 0.661 52.616 52.037 -0.138 0.000 0.755 56 A CB -0.599 18.337 19.000 -0.108 0.000 0.980 56 A HN 0.845 nan 8.150 nan 0.000 0.506 57 G N 0.780 109.467 108.800 -0.189 0.000 2.159 57 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.227 57 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.227 57 G C 0.096 174.884 174.900 -0.185 0.000 0.986 57 G CA -0.005 44.962 45.100 -0.223 0.000 0.651 57 G HN 1.397 nan 8.290 nan 0.000 0.523 58 V N 1.069 120.919 119.914 -0.105 0.000 2.389 58 V HA 0.611 4.731 4.120 -0.000 0.000 0.264 58 V C 0.360 176.443 176.094 -0.019 0.000 1.049 58 V CA -0.268 62.014 62.300 -0.030 0.000 0.932 58 V CB 1.387 33.240 31.823 0.050 0.000 1.011 58 V HN 0.251 nan 8.190 nan 0.000 0.475 59 V N 4.469 124.371 119.914 -0.019 0.000 2.962 59 V HA 0.274 4.393 4.120 -0.000 0.000 0.313 59 V C 0.847 176.942 176.094 0.002 0.000 1.099 59 V CA -0.440 61.850 62.300 -0.016 0.000 0.971 59 V CB 2.290 34.089 31.823 -0.041 0.000 1.028 59 V HN 0.812 nan 8.190 nan 0.000 0.430 60 Q N 1.932 121.735 119.800 0.006 0.000 2.156 60 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 60 Q C 0.937 176.945 176.000 0.014 0.000 0.995 60 Q CA 2.497 58.309 55.803 0.014 0.000 0.877 60 Q CB -0.206 28.539 28.738 0.011 0.000 0.920 60 Q HN 0.810 nan 8.270 nan 0.000 0.416 61 D N -0.871 119.531 120.400 0.003 0.000 2.370 61 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 61 D C 1.017 177.316 176.300 -0.002 0.000 1.143 61 D CA -0.043 53.957 54.000 0.001 0.000 0.834 61 D CB -0.218 40.577 40.800 -0.008 0.000 0.944 61 D HN 0.341 nan 8.370 nan 0.000 0.504 62 I N -0.034 120.539 120.570 0.004 0.000 2.399 62 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 62 I C 1.934 178.058 176.117 0.013 0.000 1.146 62 I CA 1.245 62.546 61.300 0.002 0.000 1.412 62 I CB 0.299 38.311 38.000 0.020 0.000 1.076 62 I HN 0.155 nan 8.210 nan 0.000 0.432 63 G N -0.805 108.010 108.800 0.024 0.000 2.683 63 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 63 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 63 G C 1.476 176.385 174.900 0.014 0.000 1.142 63 G CA 0.527 45.644 45.100 0.028 0.000 0.793 63 G HN 0.530 nan 8.290 nan 0.000 0.534 64 S N 0.005 115.708 115.700 0.006 0.000 2.603 64 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 64 S C 0.441 175.035 174.600 -0.011 0.000 0.967 64 S CA -0.064 58.136 58.200 -0.001 0.000 0.920 64 S CB 0.192 63.391 63.200 -0.003 0.000 0.773 64 S HN 0.177 nan 8.310 nan 0.000 0.529 65 D N 3.096 123.485 120.400 -0.017 0.000 2.393 65 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 65 D C -1.658 174.622 176.300 -0.033 0.000 1.192 65 D CA -2.359 51.621 54.000 -0.033 0.000 0.882 65 D CB 1.490 42.260 40.800 -0.049 0.000 1.038 65 D HN 0.062 nan 8.370 nan 0.000 0.499 66 P HA -0.066 nan 4.420 nan 0.000 0.230 66 P C 1.062 178.338 177.300 -0.040 0.000 1.158 66 P CA 0.741 63.824 63.100 -0.029 0.000 0.769 66 P CB -0.067 31.619 31.700 -0.024 0.000 0.807 67 T N -3.720 110.805 114.554 -0.049 0.000 3.113 67 T HA 0.106 4.456 4.350 -0.000 0.000 0.256 67 T C 0.769 175.415 174.700 -0.091 0.000 1.131 67 T CA 0.050 62.112 62.100 -0.063 0.000 1.074 67 T CB -0.509 68.322 68.868 -0.062 0.000 0.944 67 T HN -0.022 nan 8.240 nan 0.000 0.516 68 L N 2.881 124.047 121.223 -0.095 0.000 2.334 68 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 68 L C -1.880 174.863 176.870 -0.212 0.000 1.075 68 L CA -2.637 52.119 54.840 -0.140 0.000 0.804 68 L CB 1.160 43.169 42.059 -0.084 0.000 1.174 68 L HN 0.061 nan 8.230 nan 0.000 0.438 69 P HA 0.202 nan 4.420 nan 0.000 0.274 69 P C -1.269 175.838 177.300 -0.323 0.000 1.246 69 P CA -0.397 62.435 63.100 -0.447 0.000 0.795 69 P CB 0.778 31.983 31.700 -0.826 0.000 1.006 70 R N 0.285 120.769 120.500 -0.027 0.000 2.711 70 R HA 0.618 4.957 4.340 -0.000 0.000 0.284 70 R C 0.130 176.641 176.300 0.352 0.000 0.968 70 R CA -0.676 55.533 56.100 0.181 0.000 0.924 70 R CB 1.817 32.184 30.300 0.111 0.000 1.162 70 R HN 0.642 nan 8.270 nan 0.000 0.465 71 S N -0.831 115.102 115.700 0.388 0.000 2.709 71 S HA 0.248 4.718 4.470 -0.000 0.000 0.302 71 S C 0.004 174.706 174.600 0.171 0.000 1.127 71 S CA -0.818 57.544 58.200 0.271 0.000 0.905 71 S CB 1.682 65.021 63.200 0.231 0.000 1.151 71 S HN 0.691 nan 8.310 nan 0.000 0.510 72 D N -0.693 119.772 120.400 0.108 0.000 2.358 72 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 72 D C 0.320 176.642 176.300 0.037 0.000 1.123 72 D CA -0.430 53.612 54.000 0.070 0.000 0.833 72 D CB -0.266 40.566 40.800 0.052 0.000 0.946 72 D HN 0.360 nan 8.370 nan 0.000 0.505 73 R N 0.755 121.260 120.500 0.008 0.000 2.811 73 R HA 0.137 4.477 4.340 -0.000 0.000 0.265 73 R C 0.502 176.808 176.300 0.009 0.000 1.026 73 R CA 0.207 56.275 56.100 -0.054 0.000 1.142 73 R CB 0.692 30.848 30.300 -0.239 0.000 1.027 73 R HN 0.338 nan 8.270 nan 0.000 0.465 74 E N 1.230 121.396 120.200 -0.057 0.000 2.202 74 E HA 0.220 4.570 4.350 -0.000 0.000 0.272 74 E C -0.791 175.641 176.600 -0.280 0.000 0.951 74 E CA -0.950 55.399 56.400 -0.085 0.000 0.813 74 E CB 1.050 30.713 29.700 -0.060 0.000 1.151 74 E HN 0.665 nan 8.360 nan 0.000 0.398 75 C N 2.824 121.926 119.300 -0.329 0.000 2.466 75 C HA 0.398 4.858 4.460 -0.000 0.000 0.379 75 C C -1.269 173.382 174.990 -0.566 0.000 1.251 75 C CA -1.492 57.099 59.018 -0.713 0.000 2.263 75 C CB 0.384 27.830 27.740 -0.490 0.000 2.511 75 C HN 0.728 nan 8.230 nan 0.000 0.573 76 P HA -0.168 nan 4.420 nan 0.000 0.218 76 P C 1.517 178.577 177.300 -0.400 0.000 1.146 76 P CA 1.684 64.583 63.100 -0.335 0.000 0.820 76 P CB 0.131 31.693 31.700 -0.229 0.000 0.778 77 K N -1.299 118.805 120.400 -0.492 0.000 2.157 77 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 77 K C 1.874 178.151 176.600 -0.538 0.000 1.030 77 K CA 1.328 57.339 56.287 -0.460 0.000 0.965 77 K CB -0.297 31.959 32.500 -0.405 0.000 0.877 77 K HN 0.177 nan 8.250 nan 0.000 0.460 78 c N 0.392 118.739 118.600 -0.422 0.000 2.514 78 c HA 0.204 4.774 4.570 -0.000 0.000 0.271 78 c C 0.691 174.556 174.090 -0.375 0.000 1.399 78 c CA -0.263 55.900 56.329 -0.276 0.000 1.765 78 c CB -1.158 41.289 42.510 -0.105 0.000 1.893 78 c HN 0.582 nan 8.230 nan 0.000 0.531 79 H N -0.263 118.758 119.070 -0.082 0.000 3.580 79 H HA -0.196 4.360 4.556 -0.000 0.000 0.224 79 H C 0.872 176.172 175.328 -0.047 0.000 1.047 79 H CA 1.314 57.315 56.048 -0.078 0.000 1.204 79 H CB -1.929 27.793 29.762 -0.068 0.000 1.193 79 H HN 0.604 nan 8.280 nan 0.000 0.319 80 S N 0.488 116.165 115.700 -0.040 0.000 2.558 80 S HA 0.170 4.640 4.470 -0.000 0.000 0.287 80 S C 1.204 175.821 174.600 0.028 0.000 1.321 80 S CA 0.042 58.246 58.200 0.007 0.000 1.048 80 S CB 0.422 63.630 63.200 0.015 0.000 0.844 80 S HN 0.500 nan 8.310 nan 0.000 0.512 81 R N 2.396 122.925 120.500 0.049 0.000 2.776 81 R HA 0.330 4.670 4.340 -0.000 0.000 0.391 81 R C -0.794 175.558 176.300 0.087 0.000 1.116 81 R CA -0.373 55.767 56.100 0.067 0.000 1.056 81 R CB 0.485 30.813 30.300 0.047 0.000 1.369 81 R HN 0.427 nan 8.270 nan 0.000 0.590 82 E N 2.260 122.519 120.200 0.098 0.000 2.121 82 E HA 0.247 4.597 4.350 -0.000 0.000 0.255 82 E C -0.903 175.788 176.600 0.150 0.000 0.906 82 E CA -0.428 56.036 56.400 0.108 0.000 0.745 82 E CB 1.112 30.860 29.700 0.081 0.000 1.155 82 E HN 0.284 nan 8.360 nan 0.000 0.424 83 N N 1.237 120.049 118.700 0.186 0.000 2.328 83 N HA 0.413 5.153 4.740 -0.000 0.000 0.299 83 N C -0.696 174.934 175.510 0.201 0.000 1.179 83 N CA -0.604 52.584 53.050 0.229 0.000 0.793 83 N CB 2.372 41.059 38.487 0.333 0.000 1.366 83 N HN 0.094 nan 8.380 nan 0.000 0.493 84 V N 1.128 121.146 119.914 0.174 0.000 2.919 84 V HA 0.713 4.833 4.120 -0.000 0.000 0.316 84 V C -1.252 174.921 176.094 0.133 0.000 1.077 84 V CA -0.617 61.764 62.300 0.134 0.000 0.977 84 V CB 1.395 33.278 31.823 0.100 0.000 1.039 84 V HN 0.679 nan 8.190 nan 0.000 0.441 85 F N 3.718 123.598 119.950 -0.116 0.000 2.613 85 F HA 0.920 5.447 4.527 -0.000 0.000 0.310 85 F C -1.304 174.342 175.800 -0.256 0.000 1.085 85 F CA -1.460 56.248 58.000 -0.486 0.000 0.945 85 F CB 1.580 40.067 39.000 -0.855 0.000 1.298 85 F HN 0.448 nan 8.300 nan 0.000 0.455 86 F N -0.994 118.912 119.950 -0.073 0.000 2.685 86 F HA 0.637 5.164 4.527 -0.000 0.000 0.315 86 F C -0.921 174.903 175.800 0.040 0.000 1.126 86 F CA -1.418 56.546 58.000 -0.060 0.000 0.950 86 F CB 1.121 40.066 39.000 -0.092 0.000 1.360 86 F HN 0.645 nan 8.300 nan 0.000 0.469 87 Q N 0.285 120.263 119.800 0.298 0.000 2.318 87 Q HA 0.299 4.639 4.340 -0.000 0.000 0.222 87 Q C -0.068 176.159 176.000 0.379 0.000 1.003 87 Q CA -0.868 55.104 55.803 0.281 0.000 0.936 87 Q CB 1.323 30.156 28.738 0.158 0.000 1.204 87 Q HN 0.767 nan 8.270 nan 0.000 0.524 88 S N 0.695 116.597 115.700 0.336 0.000 2.626 88 S HA -0.092 4.378 4.470 -0.000 0.000 0.303 88 S C 0.716 175.357 174.600 0.070 0.000 1.256 88 S CA 0.017 58.316 58.200 0.163 0.000 1.069 88 S CB 0.306 63.604 63.200 0.163 0.000 0.807 88 S HN 0.450 nan 8.310 nan 0.000 0.500 89 Q N 2.843 122.628 119.800 -0.025 0.000 2.360 89 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 89 Q C 0.530 176.498 176.000 -0.053 0.000 0.915 89 Q CA 0.278 56.042 55.803 -0.064 0.000 0.943 89 Q CB 0.075 28.718 28.738 -0.159 0.000 1.064 89 Q HN 0.758 nan 8.270 nan 0.000 0.511 90 Q N 0.849 120.629 119.800 -0.035 0.000 2.540 90 Q HA 0.077 4.417 4.340 -0.000 0.000 0.256 90 Q C 0.043 176.041 176.000 -0.003 0.000 1.084 90 Q CA 0.480 56.274 55.803 -0.015 0.000 0.956 90 Q CB 0.613 29.353 28.738 0.004 0.000 1.303 90 Q HN -0.143 nan 8.270 nan 0.000 0.509 91 R N 2.015 122.514 120.500 -0.000 0.000 2.547 91 R HA 0.343 4.683 4.340 -0.000 0.000 0.280 91 R C -0.887 175.418 176.300 0.009 0.000 1.630 91 R CA -0.233 55.868 56.100 0.002 0.000 1.470 91 R CB 0.754 31.049 30.300 -0.008 0.000 1.178 91 R HN 0.516 nan 8.270 nan 0.000 0.591 92 R N 0.382 120.893 120.500 0.018 0.000 2.778 92 R HA 0.339 4.679 4.340 -0.000 0.000 0.277 92 R C 0.847 177.161 176.300 0.024 0.000 0.977 92 R CA -0.565 55.548 56.100 0.022 0.000 0.950 92 R CB 1.740 32.056 30.300 0.027 0.000 1.165 92 R HN 0.175 nan 8.270 nan 0.000 0.474 93 K N 0.574 120.987 120.400 0.021 0.000 2.148 93 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 93 K C 0.403 177.017 176.600 0.024 0.000 1.050 93 K CA 1.900 58.199 56.287 0.020 0.000 0.942 93 K CB 0.102 32.613 32.500 0.017 0.000 0.724 93 K HN 0.615 nan 8.250 nan 0.000 0.446 94 D N -1.098 119.318 120.400 0.027 0.000 2.431 94 D HA 0.011 4.651 4.640 -0.000 0.000 0.213 94 D C 0.009 176.330 176.300 0.036 0.000 1.130 94 D CA -0.341 53.677 54.000 0.029 0.000 0.834 94 D CB 0.371 41.186 40.800 0.025 0.000 0.985 94 D HN -0.270 nan 8.370 nan 0.000 0.504 95 T N 0.956 115.535 114.554 0.042 0.000 2.937 95 T HA 0.188 4.538 4.350 -0.000 0.000 0.316 95 T C 0.621 175.357 174.700 0.059 0.000 1.079 95 T CA 0.040 62.175 62.100 0.058 0.000 1.131 95 T CB 0.594 69.499 68.868 0.062 0.000 1.000 95 T HN 0.407 nan 8.240 nan 0.000 0.549 96 S N 3.547 119.292 115.700 0.074 0.000 2.634 96 S HA 0.299 4.769 4.470 -0.000 0.000 0.261 96 S C 0.875 175.513 174.600 0.062 0.000 1.271 96 S CA -0.733 57.503 58.200 0.061 0.000 0.985 96 S CB 0.506 63.739 63.200 0.056 0.000 0.968 96 S HN 0.710 nan 8.310 nan 0.000 0.568 97 M N 1.368 120.990 119.600 0.036 0.000 2.549 97 M HA 0.250 4.729 4.480 -0.000 0.000 0.273 97 M C 0.196 176.495 176.300 -0.002 0.000 1.213 97 M CA -0.245 55.073 55.300 0.029 0.000 0.976 97 M CB 0.540 33.152 32.600 0.021 0.000 1.457 97 M HN 0.587 nan 8.290 nan 0.000 0.485 98 V N 1.882 121.788 119.914 -0.014 0.000 2.999 98 V HA 0.107 4.227 4.120 -0.000 0.000 0.307 98 V C -0.016 175.938 176.094 -0.233 0.000 1.084 98 V CA 0.139 62.361 62.300 -0.129 0.000 1.155 98 V CB 0.689 32.413 31.823 -0.165 0.000 0.975 98 V HN 0.307 nan 8.190 nan 0.000 0.490 99 L N 5.806 126.781 121.223 -0.412 0.000 2.322 99 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 99 L C -1.049 175.251 176.870 -0.951 0.000 1.036 99 L CA -0.334 54.153 54.840 -0.589 0.000 0.807 99 L CB 1.453 43.056 42.059 -0.760 0.000 1.226 99 L HN 0.522 nan 8.230 nan 0.000 0.433 100 F N 1.915 121.325 119.950 -0.901 0.000 2.467 100 F HA 0.505 5.032 4.527 -0.000 0.000 0.336 100 F C -0.214 174.763 175.800 -1.372 0.000 1.123 100 F CA -0.427 56.946 58.000 -1.045 0.000 0.964 100 F CB 1.256 39.655 39.000 -1.003 0.000 1.136 100 F HN 0.118 nan 8.300 nan 0.000 0.447 101 F N 2.003 121.430 119.950 -0.871 0.000 2.458 101 F HA 0.732 5.259 4.527 -0.000 0.000 0.330 101 F C -0.338 175.051 175.800 -0.685 0.000 1.082 101 F CA -1.248 56.218 58.000 -0.890 0.000 0.995 101 F CB 1.742 39.777 39.000 -1.607 0.000 1.170 101 F HN -0.011 nan 8.300 nan 0.000 0.478 102 V N 1.968 121.814 119.914 -0.112 0.000 2.447 102 V HA 0.165 4.285 4.120 -0.000 0.000 0.292 102 V C -0.501 175.685 176.094 0.153 0.000 1.021 102 V CA -1.100 61.226 62.300 0.043 0.000 0.850 102 V CB 1.521 33.412 31.823 0.115 0.000 1.005 102 V HN 0.978 nan 8.190 nan 0.000 0.426 103 c N 6.066 124.824 118.600 0.263 0.000 2.638 103 c HA 0.233 4.803 4.570 -0.000 0.000 0.410 103 c C 1.661 175.854 174.090 0.171 0.000 1.404 103 c CA 0.081 56.572 56.329 0.269 0.000 1.651 103 c CB -1.010 41.673 42.510 0.290 0.000 2.495 103 c HN 0.931 nan 8.230 nan 0.000 0.606 104 L N 4.659 125.965 121.223 0.139 0.000 2.607 104 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 104 L C 2.130 179.050 176.870 0.083 0.000 1.123 104 L CA 0.402 55.303 54.840 0.102 0.000 0.890 104 L CB -0.041 42.073 42.059 0.091 0.000 1.103 104 L HN 0.811 nan 8.230 nan 0.000 0.468 105 S N -0.481 115.269 115.700 0.082 0.000 2.427 105 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 105 S C 1.680 176.314 174.600 0.057 0.000 1.047 105 S CA 0.720 58.955 58.200 0.058 0.000 0.953 105 S CB 0.015 63.240 63.200 0.042 0.000 0.824 105 S HN 0.666 nan 8.310 nan 0.000 0.502 106 c N 1.581 120.225 118.600 0.074 0.000 3.228 106 c HA 0.528 5.098 4.570 -0.000 0.000 0.290 106 c C 1.306 175.465 174.090 0.115 0.000 1.301 106 c CA -0.211 56.163 56.329 0.074 0.000 1.703 106 c CB -0.758 41.786 42.510 0.057 0.000 2.141 106 c HN 0.650 nan 8.230 nan 0.000 0.656 107 S N -0.405 115.376 115.700 0.136 0.000 3.445 107 S HA -0.333 4.137 4.470 -0.000 0.000 0.319 107 S C -0.144 174.567 174.600 0.185 0.000 1.209 107 S CA 1.392 59.679 58.200 0.145 0.000 0.934 107 S CB -3.103 60.160 63.200 0.105 0.000 0.999 107 S HN 1.127 nan 8.310 nan 0.000 0.582 108 H N 0.879 120.035 119.070 0.144 0.000 2.683 108 H HA 0.657 5.213 4.556 -0.000 0.000 0.339 108 H C 0.104 175.603 175.328 0.284 0.000 1.081 108 H CA -0.157 56.002 56.048 0.185 0.000 1.432 108 H CB 0.282 30.122 29.762 0.131 0.000 1.462 108 H HN 0.364 nan 8.280 nan 0.000 0.557 109 I N 6.940 127.316 120.570 -0.325 0.000 2.392 109 I HA 0.239 4.409 4.170 -0.000 0.000 0.295 109 I C -0.612 175.304 176.117 -0.334 0.000 0.985 109 I CA -0.167 60.976 61.300 -0.261 0.000 1.221 109 I CB 0.460 38.332 38.000 -0.214 0.000 1.366 109 I HN 0.551 nan 8.210 nan 0.000 0.467 110 F N 1.682 121.434 119.950 -0.331 0.000 2.664 110 F HA 0.863 5.390 4.527 -0.000 0.000 0.317 110 F C -0.632 175.138 175.800 -0.050 0.000 1.108 110 F CA -0.814 57.103 58.000 -0.139 0.000 0.957 110 F CB 1.282 40.258 39.000 -0.039 0.000 1.365 110 F HN 0.235 nan 8.300 nan 0.000 0.475 111 T N -0.100 114.535 114.554 0.134 0.000 2.885 111 T HA 0.272 4.622 4.350 -0.000 0.000 0.285 111 T C 0.645 175.397 174.700 0.085 0.000 1.019 111 T CA -0.201 61.848 62.100 -0.085 0.000 1.010 111 T CB 1.550 70.336 68.868 -0.137 0.000 1.022 111 T HN 0.850 nan 8.240 nan 0.000 0.466 112 S N 0.256 116.013 115.700 0.094 0.000 2.653 112 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 112 S C 0.442 175.029 174.600 -0.022 0.000 0.970 112 S CA 0.059 58.303 58.200 0.072 0.000 0.947 112 S CB -0.459 62.799 63.200 0.096 0.000 0.771 112 S HN 0.639 nan 8.310 nan 0.000 0.538 113 D N 2.129 122.494 120.400 -0.059 0.000 2.359 113 D HA 0.130 4.770 4.640 -0.000 0.000 0.250 113 D C 0.991 177.296 176.300 0.007 0.000 1.264 113 D CA 0.077 54.053 54.000 -0.039 0.000 0.911 113 D CB 0.588 41.364 40.800 -0.040 0.000 1.056 113 D HN 0.407 nan 8.370 nan 0.000 0.499 114 Q N 2.265 122.068 119.800 0.005 0.000 2.364 114 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 114 Q C 0.385 176.394 176.000 0.015 0.000 0.977 114 Q CA 0.875 56.685 55.803 0.012 0.000 0.885 114 Q CB 0.277 29.018 28.738 0.005 0.000 0.941 114 Q HN 0.387 nan 8.270 nan 0.000 0.464 115 K N 1.176 121.585 120.400 0.016 0.000 2.969 115 K HA 0.139 4.459 4.320 -0.000 0.000 0.222 115 K C -0.534 176.082 176.600 0.027 0.000 1.172 115 K CA -0.208 56.090 56.287 0.019 0.000 1.192 115 K CB -0.249 32.261 32.500 0.017 0.000 1.111 115 K HN 0.141 nan 8.250 nan 0.000 0.457 116 N N 1.866 120.587 118.700 0.035 0.000 2.423 116 N HA -0.063 4.677 4.740 -0.000 0.000 0.275 116 N C 0.567 176.092 175.510 0.026 0.000 1.283 116 N CA 0.044 53.122 53.050 0.046 0.000 0.932 116 N CB 0.543 39.072 38.487 0.069 0.000 1.185 116 N HN 0.125 nan 8.380 nan 0.000 0.483 117 K N 1.951 122.362 120.400 0.019 0.000 2.166 117 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 117 K C 0.110 176.692 176.600 -0.029 0.000 1.052 117 K CA 0.296 56.584 56.287 0.002 0.000 0.969 117 K CB 0.286 32.790 32.500 0.008 0.000 0.761 117 K HN 0.461 nan 8.250 nan 0.000 0.459 118 R N 1.580 122.049 120.500 -0.052 0.000 2.485 118 R HA -0.068 4.272 4.340 -0.000 0.000 0.304 118 R C 0.631 176.788 176.300 -0.238 0.000 0.934 118 R CA 0.599 56.590 56.100 -0.181 0.000 1.102 118 R CB 0.016 30.149 30.300 -0.277 0.000 0.906 118 R HN 0.329 nan 8.270 nan 0.000 0.407 119 T N 1.250 115.680 114.554 -0.208 0.000 2.814 119 T HA -0.095 4.255 4.350 -0.000 0.000 0.254 119 T C 1.633 176.224 174.700 -0.182 0.000 1.037 119 T CA 0.713 62.732 62.100 -0.135 0.000 1.143 119 T CB 0.086 68.918 68.868 -0.060 0.000 0.866 119 T HN 0.443 nan 8.240 nan 0.000 0.431 120 Q N -0.601 119.053 119.800 -0.243 0.000 2.240 120 Q HA 0.470 4.810 4.340 -0.000 0.000 0.194 120 Q C -0.551 175.408 176.000 -0.069 0.000 0.982 120 Q CA 0.088 55.815 55.803 -0.127 0.000 0.842 120 Q CB 0.403 29.130 28.738 -0.018 0.000 0.941 120 Q HN 0.445 nan 8.270 nan 0.000 0.516 121 F N 0.000 119.998 119.950 0.080 0.000 2.286 121 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 121 F CA 0.000 58.040 58.000 0.067 0.000 1.383 121 F CB 0.000 39.055 39.000 0.092 0.000 1.145 121 F HN 0.000 nan 8.300 nan 0.000 0.574