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 1kn0_1_F DATA FIRST_RESID 25 DATA SEQUENCE CFGQCQYTAE EYQAIQKALR QRLGPEYISS RMAGGGQKVC YIEGHRVINL DATA SEQUENCE ANEMFGYNGW AHSITQQNVD FVDLNNGKFY VGVCAFVRVQ LKDGSYHEDV DATA SEQUENCE GYGVSEGLKS KALSLEKARK EAVTDGLKRA LRSFGNALGN CILDKDYLRS DATA SEQUENCE LNKLPRQLPL EVDLTKAKRQ DLEPSVEEAR YNSC 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 174.997 174.990 0.011 0.000 1.270 25 C CA 0.000 59.026 59.018 0.014 0.000 1.963 25 C CB 0.000 27.765 27.740 0.041 0.000 2.134 26 F N 2.077 121.989 119.950 -0.063 0.000 2.427 26 F HA 0.542 5.069 4.527 -0.000 0.000 0.352 26 F C 1.457 177.224 175.800 -0.055 0.000 1.100 26 F CA 2.265 60.223 58.000 -0.070 0.000 1.191 26 F CB 1.046 40.004 39.000 -0.069 0.000 1.128 26 F HN 1.749 nan 8.300 nan 0.000 0.533 27 G N 3.650 112.098 108.800 -0.586 0.000 2.268 27 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 27 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 27 G C 1.004 175.790 174.900 -0.189 0.000 1.010 27 G CA 0.444 45.365 45.100 -0.299 0.000 0.618 27 G HN 0.540 nan 8.290 nan 0.000 0.516 28 Q N 0.077 119.779 119.800 -0.164 0.000 2.123 28 Q HA 0.176 4.516 4.340 -0.000 0.000 0.193 28 Q C 1.899 177.809 176.000 -0.149 0.000 0.981 28 Q CA 0.959 56.694 55.803 -0.113 0.000 0.833 28 Q CB -0.798 27.898 28.738 -0.069 0.000 0.914 28 Q HN 0.640 nan 8.270 nan 0.000 0.484 29 C N 3.154 122.350 119.300 -0.174 0.000 2.250 29 C HA -0.102 4.358 4.460 -0.000 0.000 0.389 29 C C 0.652 175.499 174.990 -0.238 0.000 1.488 29 C CA 0.431 59.332 59.018 -0.196 0.000 1.514 29 C CB -1.033 26.568 27.740 -0.231 0.000 2.546 29 C HN 0.334 nan 8.230 nan 0.000 0.579 30 Q N 1.201 120.895 119.800 -0.176 0.000 2.312 30 Q HA 0.384 4.724 4.340 -0.000 0.000 0.263 30 Q C -0.995 174.935 176.000 -0.117 0.000 0.995 30 Q CA -0.539 55.185 55.803 -0.132 0.000 0.853 30 Q CB 1.496 30.202 28.738 -0.053 0.000 1.300 30 Q HN 0.695 nan 8.270 nan 0.000 0.448 31 Y N 1.331 121.630 120.300 -0.002 0.000 2.620 31 Y HA -0.028 4.522 4.550 -0.000 0.000 0.330 31 Y C 1.303 177.233 175.900 0.051 0.000 1.186 31 Y CA 0.230 58.356 58.100 0.044 0.000 1.467 31 Y CB 0.591 39.116 38.460 0.108 0.000 1.262 31 Y HN 0.526 nan 8.280 nan 0.000 0.550 32 T N -0.586 114.101 114.554 0.221 0.000 2.828 32 T HA 0.394 4.744 4.350 -0.000 0.000 0.290 32 T C 1.297 176.111 174.700 0.191 0.000 1.019 32 T CA -0.417 61.772 62.100 0.148 0.000 1.031 32 T CB 1.412 70.341 68.868 0.102 0.000 1.001 32 T HN 0.769 nan 8.240 nan 0.000 0.531 33 A N 1.195 124.099 122.820 0.140 0.000 1.892 33 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 33 A C 2.156 179.836 177.584 0.160 0.000 1.188 33 A CA 2.049 54.184 52.037 0.164 0.000 0.631 33 A CB -1.135 17.927 19.000 0.104 0.000 0.822 33 A HN 0.965 nan 8.150 nan 0.000 0.447 34 E N -0.352 119.911 120.200 0.105 0.000 2.023 34 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 34 E C 2.029 178.660 176.600 0.051 0.000 1.003 34 E CA 1.534 57.973 56.400 0.065 0.000 0.809 34 E CB -0.314 29.417 29.700 0.052 0.000 0.755 34 E HN 0.801 nan 8.360 nan 0.000 0.449 35 E N -0.397 119.861 120.200 0.097 0.000 2.058 35 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 35 E C 2.049 178.651 176.600 0.004 0.000 0.997 35 E CA 1.101 57.558 56.400 0.096 0.000 0.801 35 E CB -0.211 29.629 29.700 0.234 0.000 0.746 35 E HN 0.357 nan 8.360 nan 0.000 0.450 36 Y N 1.480 121.778 120.300 -0.003 0.000 2.097 36 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 36 Y C 2.330 178.174 175.900 -0.094 0.000 1.152 36 Y CA 2.438 60.467 58.100 -0.118 0.000 1.136 36 Y CB -0.691 37.744 38.460 -0.042 0.000 0.975 36 Y HN 0.082 nan 8.280 nan 0.000 0.498 37 Q N 0.028 119.552 119.800 -0.459 0.000 2.061 37 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 37 Q C 2.429 178.209 176.000 -0.366 0.000 0.984 37 Q CA 1.853 57.377 55.803 -0.465 0.000 0.846 37 Q CB -0.461 28.210 28.738 -0.112 0.000 0.902 37 Q HN 0.645 nan 8.270 nan 0.000 0.421 38 A N 0.800 123.485 122.820 -0.225 0.000 1.865 38 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 38 A C 1.993 179.444 177.584 -0.221 0.000 1.191 38 A CA 1.689 53.623 52.037 -0.172 0.000 0.623 38 A CB -0.861 18.077 19.000 -0.103 0.000 0.826 38 A HN 0.487 nan 8.150 nan 0.000 0.444 39 I N -0.749 119.663 120.570 -0.263 0.000 2.286 39 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 39 I C 2.759 178.701 176.117 -0.291 0.000 1.115 39 I CA 1.783 62.918 61.300 -0.275 0.000 1.392 39 I CB -0.312 37.523 38.000 -0.276 0.000 1.065 39 I HN 0.465 nan 8.210 nan 0.000 0.418 40 Q N 1.617 121.164 119.800 -0.422 0.000 2.124 40 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 40 Q C 1.978 177.844 176.000 -0.223 0.000 0.977 40 Q CA 1.802 57.387 55.803 -0.364 0.000 0.850 40 Q CB -0.022 28.316 28.738 -0.667 0.000 0.901 40 Q HN 0.379 nan 8.270 nan 0.000 0.429 41 K N -0.428 119.839 120.400 -0.222 0.000 2.005 41 K HA 0.042 4.362 4.320 -0.000 0.000 0.206 41 K C 2.172 178.692 176.600 -0.133 0.000 1.044 41 K CA 0.866 57.065 56.287 -0.146 0.000 0.942 41 K CB -0.396 32.027 32.500 -0.128 0.000 0.727 41 K HN 0.243 nan 8.250 nan 0.000 0.439 42 A N 2.108 124.837 122.820 -0.152 0.000 1.884 42 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 42 A C 2.141 179.632 177.584 -0.154 0.000 1.197 42 A CA 1.660 53.607 52.037 -0.151 0.000 0.637 42 A CB -1.101 17.792 19.000 -0.179 0.000 0.827 42 A HN 0.236 nan 8.150 nan 0.000 0.450 43 L N -1.278 119.846 121.223 -0.164 0.000 2.351 43 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 43 L C 2.759 179.564 176.870 -0.108 0.000 1.127 43 L CA 1.091 55.849 54.840 -0.136 0.000 0.786 43 L CB -0.403 41.606 42.059 -0.083 0.000 0.914 43 L HN 0.413 nan 8.230 nan 0.000 0.443 44 R N -0.551 119.889 120.500 -0.100 0.000 2.119 44 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 44 R C 0.706 176.951 176.300 -0.092 0.000 1.088 44 R CA 0.106 56.155 56.100 -0.085 0.000 0.984 44 R CB -0.031 30.227 30.300 -0.069 0.000 0.884 44 R HN 0.448 nan 8.270 nan 0.000 0.447 45 Q N 1.062 120.805 119.800 -0.095 0.000 2.352 45 Q HA -0.078 4.262 4.340 -0.000 0.000 0.326 45 Q C -0.203 175.734 176.000 -0.105 0.000 1.135 45 Q CA 0.852 56.605 55.803 -0.084 0.000 1.000 45 Q CB 0.443 29.129 28.738 -0.085 0.000 1.237 45 Q HN 0.112 nan 8.270 nan 0.000 0.409 46 R N 1.220 121.677 120.500 -0.071 0.000 2.598 46 R HA 0.379 4.719 4.340 -0.000 0.000 0.279 46 R C -0.526 175.762 176.300 -0.020 0.000 0.984 46 R CA -0.959 55.081 56.100 -0.100 0.000 0.999 46 R CB 0.757 31.047 30.300 -0.017 0.000 1.114 46 R HN 0.396 nan 8.270 nan 0.000 0.493 47 L N 1.315 122.521 121.223 -0.027 0.000 2.395 47 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 47 L C 1.253 178.292 176.870 0.281 0.000 1.133 47 L CA 0.357 55.248 54.840 0.085 0.000 0.812 47 L CB 0.691 42.740 42.059 -0.018 0.000 1.125 47 L HN 0.751 nan 8.230 nan 0.000 0.452 48 G N 2.531 111.520 108.800 0.315 0.000 2.616 48 G HA2 0.363 4.323 3.960 -0.000 0.000 0.268 48 G HA3 0.363 4.323 3.960 -0.000 0.000 0.268 48 G C -1.925 173.070 174.900 0.158 0.000 1.213 48 G CA -0.844 44.373 45.100 0.195 0.000 0.926 48 G HN 0.531 nan 8.290 nan 0.000 0.523 49 P HA 0.013 nan 4.420 nan 0.000 0.230 49 P C 1.073 178.350 177.300 -0.037 0.000 1.158 49 P CA 0.783 63.880 63.100 -0.006 0.000 0.769 49 P CB 0.259 31.933 31.700 -0.043 0.000 0.807 50 E N -2.188 117.957 120.200 -0.092 0.000 2.409 50 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 50 E C 0.957 177.367 176.600 -0.317 0.000 1.024 50 E CA 1.027 57.286 56.400 -0.235 0.000 0.861 50 E CB -0.645 28.834 29.700 -0.368 0.000 0.788 50 E HN 0.492 nan 8.360 nan 0.000 0.521 51 Y N -0.372 119.902 120.300 -0.044 0.000 2.522 51 Y HA 0.127 4.677 4.550 -0.000 0.000 0.277 51 Y C 0.754 176.599 175.900 -0.092 0.000 1.104 51 Y CA -0.590 57.471 58.100 -0.064 0.000 1.260 51 Y CB 0.584 39.016 38.460 -0.048 0.000 1.151 51 Y HN -0.068 nan 8.280 nan 0.000 0.539 52 I N 0.275 120.882 120.570 0.063 0.000 2.882 52 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 52 I C 0.429 176.435 176.117 -0.184 0.000 1.139 52 I CA 0.196 61.464 61.300 -0.054 0.000 1.379 52 I CB 0.706 38.694 38.000 -0.020 0.000 1.410 52 I HN -0.030 nan 8.210 nan 0.000 0.594 53 S N 2.014 117.480 115.700 -0.389 0.000 2.720 53 S HA 0.794 5.264 4.470 -0.000 0.000 0.287 53 S C -0.687 173.631 174.600 -0.470 0.000 1.168 53 S CA -0.698 57.199 58.200 -0.504 0.000 0.832 53 S CB 2.262 64.955 63.200 -0.844 0.000 1.166 53 S HN 0.824 nan 8.310 nan 0.000 0.493 54 S N -0.003 115.570 115.700 -0.212 0.000 2.570 54 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 54 S C -1.368 173.381 174.600 0.247 0.000 1.149 54 S CA -1.050 57.185 58.200 0.058 0.000 0.837 54 S CB 1.809 65.021 63.200 0.021 0.000 1.124 54 S HN 0.689 nan 8.310 nan 0.000 0.465 55 R N -0.254 120.398 120.500 0.254 0.000 2.855 55 R HA 0.626 4.966 4.340 -0.000 0.000 0.266 55 R C -1.419 174.944 176.300 0.105 0.000 1.034 55 R CA -0.956 55.251 56.100 0.177 0.000 0.944 55 R CB 1.398 31.788 30.300 0.150 0.000 1.219 55 R HN 0.579 nan 8.270 nan 0.000 0.474 56 M N 2.083 121.726 119.600 0.071 0.000 2.080 56 M HA 0.409 4.889 4.480 -0.000 0.000 0.350 56 M C -0.821 175.505 176.300 0.043 0.000 1.143 56 M CA -0.877 54.454 55.300 0.051 0.000 1.064 56 M CB 1.057 33.681 32.600 0.040 0.000 1.429 56 M HN 0.726 nan 8.290 nan 0.000 0.418 57 A N 3.674 126.521 122.820 0.044 0.000 2.567 57 A HA 0.405 4.725 4.320 -0.000 0.000 0.240 57 A C 0.933 178.536 177.584 0.032 0.000 1.053 57 A CA 0.311 52.370 52.037 0.037 0.000 0.755 57 A CB -0.491 18.531 19.000 0.036 0.000 0.978 57 A HN 1.048 nan 8.150 nan 0.000 0.507 58 G N 1.420 110.238 108.800 0.031 0.000 2.369 58 G HA2 0.482 4.442 3.960 -0.000 0.000 0.287 58 G HA3 0.482 4.442 3.960 -0.000 0.000 0.287 58 G C 1.332 176.249 174.900 0.028 0.000 1.009 58 G CA 0.516 45.634 45.100 0.031 0.000 1.393 58 G HN 2.343 nan 8.290 nan 0.000 0.432 59 G N 1.676 110.492 108.800 0.026 0.000 2.417 59 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.233 59 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.233 59 G C 1.163 176.076 174.900 0.021 0.000 1.103 59 G CA 0.526 45.639 45.100 0.022 0.000 0.647 59 G HN 1.553 nan 8.290 nan 0.000 0.512 60 G N -0.183 108.631 108.800 0.023 0.000 2.525 60 G HA2 0.508 4.468 3.960 -0.000 0.000 0.276 60 G HA3 0.508 4.468 3.960 -0.000 0.000 0.276 60 G C 0.451 175.365 174.900 0.024 0.000 1.388 60 G CA 0.820 45.934 45.100 0.023 0.000 1.050 60 G HN 0.651 nan 8.290 nan 0.000 0.520 61 Q N -0.911 118.904 119.800 0.025 0.000 2.500 61 Q HA 0.365 4.705 4.340 -0.000 0.000 0.173 61 Q C 0.422 176.442 176.000 0.033 0.000 1.079 61 Q CA -0.472 55.346 55.803 0.025 0.000 0.960 61 Q CB 0.226 28.977 28.738 0.021 0.000 2.832 61 Q HN 0.525 nan 8.270 nan 0.000 0.476 62 K N 0.756 121.176 120.400 0.033 0.000 2.312 62 K HA 0.320 4.640 4.320 -0.000 0.000 0.287 62 K C -1.393 175.240 176.600 0.056 0.000 1.062 62 K CA -0.187 56.126 56.287 0.042 0.000 0.934 62 K CB 0.373 32.890 32.500 0.029 0.000 1.027 62 K HN 0.275 nan 8.250 nan 0.000 0.478 63 V N 5.422 125.387 119.914 0.085 0.000 2.370 63 V HA 0.212 4.332 4.120 -0.000 0.000 0.283 63 V C -0.088 176.107 176.094 0.168 0.000 1.023 63 V CA -0.964 61.404 62.300 0.113 0.000 0.857 63 V CB 1.045 32.937 31.823 0.114 0.000 0.985 63 V HN 0.898 nan 8.190 nan 0.000 0.443 64 C N 5.687 125.063 119.300 0.127 0.000 2.405 64 C HA 0.850 5.310 4.460 -0.000 0.000 0.365 64 C C -0.163 174.938 174.990 0.185 0.000 1.233 64 C CA -0.606 58.464 59.018 0.087 0.000 2.230 64 C CB -0.161 27.602 27.740 0.037 0.000 2.443 64 C HN 0.949 nan 8.230 nan 0.000 0.556 65 Y N -0.940 119.393 120.300 0.055 0.000 2.713 65 Y HA 0.782 5.332 4.550 -0.000 0.000 0.335 65 Y C -1.483 174.449 175.900 0.054 0.000 1.222 65 Y CA -1.658 56.472 58.100 0.050 0.000 1.061 65 Y CB 0.441 38.927 38.460 0.042 0.000 1.314 65 Y HN 0.497 nan 8.280 nan 0.000 0.453 66 I N 2.177 122.864 120.570 0.194 0.000 2.433 66 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 66 I C -0.525 175.739 176.117 0.245 0.000 1.001 66 I CA -0.912 60.436 61.300 0.080 0.000 1.119 66 I CB 1.855 39.880 38.000 0.040 0.000 1.289 66 I HN 0.618 nan 8.210 nan 0.000 0.438 67 E N 3.524 123.827 120.200 0.171 0.000 2.392 67 E HA 0.053 4.403 4.350 -0.000 0.000 0.264 67 E C 1.074 177.732 176.600 0.096 0.000 1.024 67 E CA 0.172 56.723 56.400 0.252 0.000 0.903 67 E CB 1.015 30.877 29.700 0.269 0.000 0.963 67 E HN 0.855 nan 8.360 nan 0.000 0.432 68 G N 3.215 112.118 108.800 0.172 0.000 2.586 68 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 68 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 68 G C 1.267 176.224 174.900 0.095 0.000 1.216 68 G CA 1.440 46.617 45.100 0.128 0.000 0.786 68 G HN 0.864 nan 8.290 nan 0.000 0.583 69 H N 0.745 119.870 119.070 0.092 0.000 2.466 69 H HA -0.035 4.521 4.556 -0.000 0.000 0.297 69 H C 2.342 177.722 175.328 0.087 0.000 1.113 69 H CA 1.430 57.530 56.048 0.087 0.000 1.273 69 H CB -0.410 29.399 29.762 0.079 0.000 1.371 69 H HN 0.247 nan 8.280 nan 0.000 0.528 70 R N 0.856 121.040 120.500 -0.527 0.000 2.082 70 R HA -0.056 4.283 4.340 -0.000 0.000 0.228 70 R C 2.861 179.096 176.300 -0.109 0.000 1.140 70 R CA 1.289 57.226 56.100 -0.271 0.000 0.920 70 R CB -1.004 29.187 30.300 -0.181 0.000 0.828 70 R HN 0.292 nan 8.270 nan 0.000 0.430 71 V N 2.117 121.966 119.914 -0.109 0.000 2.370 71 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 71 V C 2.484 178.484 176.094 -0.156 0.000 1.068 71 V CA 1.853 64.076 62.300 -0.129 0.000 1.061 71 V CB -0.573 31.204 31.823 -0.076 0.000 0.656 71 V HN 0.276 nan 8.190 nan 0.000 0.455 72 I N 0.060 120.591 120.570 -0.065 0.000 2.142 72 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 72 I C 2.460 178.560 176.117 -0.028 0.000 1.078 72 I CA 1.628 62.919 61.300 -0.014 0.000 1.343 72 I CB -0.578 37.516 38.000 0.156 0.000 1.046 72 I HN 0.367 nan 8.210 nan 0.000 0.405 73 N N 1.017 119.727 118.700 0.016 0.000 2.120 73 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 73 N C 2.018 177.495 175.510 -0.056 0.000 1.024 73 N CA 1.187 54.255 53.050 0.030 0.000 0.852 73 N CB -0.396 38.133 38.487 0.070 0.000 1.003 73 N HN 0.311 nan 8.380 nan 0.000 0.424 74 L N 0.870 122.018 121.223 -0.124 0.000 2.013 74 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 74 L C 2.403 179.082 176.870 -0.320 0.000 1.073 74 L CA 1.510 56.217 54.840 -0.222 0.000 0.753 74 L CB -0.461 41.415 42.059 -0.305 0.000 0.890 74 L HN 0.150 nan 8.230 nan 0.000 0.432 75 A N -0.301 122.272 122.820 -0.410 0.000 1.898 75 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 75 A C 1.972 179.306 177.584 -0.416 0.000 1.181 75 A CA 1.654 53.321 52.037 -0.618 0.000 0.620 75 A CB -0.567 17.717 19.000 -1.194 0.000 0.819 75 A HN 0.468 nan 8.150 nan 0.000 0.442 76 N N -0.120 118.498 118.700 -0.138 0.000 2.364 76 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 76 N C 1.421 176.991 175.510 0.101 0.000 1.022 76 N CA 1.203 54.375 53.050 0.204 0.000 0.883 76 N CB -0.116 38.542 38.487 0.284 0.000 0.965 76 N HN 0.480 nan 8.380 nan 0.000 0.438 77 E N 0.366 120.535 120.200 -0.052 0.000 2.057 77 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 77 E C 2.046 178.538 176.600 -0.181 0.000 0.969 77 E CA 0.253 56.611 56.400 -0.070 0.000 0.812 77 E CB -0.229 29.422 29.700 -0.081 0.000 0.777 77 E HN 0.179 nan 8.360 nan 0.000 0.455 78 M N -0.184 119.170 119.600 -0.409 0.000 2.106 78 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 78 M C 1.664 177.552 176.300 -0.686 0.000 1.068 78 M CA 1.569 56.443 55.300 -0.711 0.000 1.100 78 M CB -0.657 31.192 32.600 -1.251 0.000 1.351 78 M HN 0.066 nan 8.290 nan 0.000 0.404 79 F N -1.092 118.839 119.950 -0.032 0.000 2.746 79 F HA 0.470 4.997 4.527 -0.000 0.000 0.313 79 F C 1.227 177.121 175.800 0.157 0.000 1.095 79 F CA 0.108 58.163 58.000 0.091 0.000 1.224 79 F CB 0.002 39.088 39.000 0.144 0.000 1.060 79 F HN 0.249 nan 8.300 nan 0.000 0.584 80 G N 0.736 109.713 108.800 0.295 0.000 2.692 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.686 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.686 80 G C 0.134 175.255 174.900 0.369 0.000 1.243 80 G CA -0.375 44.880 45.100 0.260 0.000 0.782 80 G HN 0.425 nan 8.290 nan 0.000 0.625 81 Y N 0.213 120.677 120.300 0.273 0.000 2.241 81 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 81 Y C 1.885 177.879 175.900 0.156 0.000 1.166 81 Y CA 1.930 60.182 58.100 0.252 0.000 1.203 81 Y CB -0.086 38.462 38.460 0.146 0.000 0.977 81 Y HN 0.695 nan 8.280 nan 0.000 0.529 82 N N 0.315 118.704 118.700 -0.518 0.000 2.275 82 N HA 0.194 4.934 4.740 -0.000 0.000 0.236 82 N C 1.007 176.528 175.510 0.018 0.000 1.154 82 N CA 0.399 53.229 53.050 -0.366 0.000 0.866 82 N CB 0.195 38.286 38.487 -0.661 0.000 1.093 82 N HN 0.467 nan 8.380 nan 0.000 0.515 83 G N -0.480 108.444 108.800 0.207 0.000 3.159 83 G HA2 0.139 4.099 3.960 -0.000 0.000 0.232 83 G HA3 0.139 4.099 3.960 -0.000 0.000 0.232 83 G C -0.069 175.106 174.900 0.457 0.000 1.116 83 G CA -0.334 44.968 45.100 0.337 0.000 0.767 83 G HN 0.404 nan 8.290 nan 0.000 0.547 84 W N -1.094 120.347 121.300 0.235 0.000 3.083 84 W HA 0.805 5.465 4.660 -0.000 0.000 0.333 84 W C -1.273 175.337 176.519 0.152 0.000 1.217 84 W CA -1.816 55.616 57.345 0.144 0.000 1.170 84 W CB 1.057 30.494 29.460 -0.037 0.000 1.437 84 W HN 0.241 nan 8.180 nan 0.000 0.557 85 A N 2.083 124.879 122.820 -0.040 0.000 2.606 85 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 85 A C -1.853 175.768 177.584 0.063 0.000 1.082 85 A CA -0.705 51.134 52.037 -0.330 0.000 0.685 85 A CB 1.780 20.493 19.000 -0.478 0.000 1.284 85 A HN 1.227 nan 8.150 nan 0.000 0.408 86 H N -1.145 117.819 119.070 -0.176 0.000 2.980 86 H HA 0.879 5.435 4.556 -0.000 0.000 0.367 86 H C -0.658 174.661 175.328 -0.016 0.000 1.206 86 H CA -0.233 55.830 56.048 0.024 0.000 1.126 86 H CB 1.968 31.821 29.762 0.152 0.000 1.838 86 H HN 1.082 nan 8.280 nan 0.000 0.552 87 S N 1.601 117.246 115.700 -0.091 0.000 2.579 87 S HA 0.497 4.967 4.470 -0.000 0.000 0.272 87 S C -1.058 173.508 174.600 -0.057 0.000 1.141 87 S CA -1.067 57.035 58.200 -0.163 0.000 0.843 87 S CB 1.282 64.432 63.200 -0.084 0.000 1.122 87 S HN 0.649 nan 8.310 nan 0.000 0.468 88 I N 2.590 123.124 120.570 -0.061 0.000 2.297 88 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 88 I C 1.106 177.244 176.117 0.035 0.000 1.033 88 I CA -0.490 60.822 61.300 0.018 0.000 1.253 88 I CB 1.255 39.258 38.000 0.004 0.000 1.396 88 I HN 0.812 nan 8.210 nan 0.000 0.476 89 T N 4.283 118.887 114.554 0.084 0.000 2.777 89 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 89 T C 0.582 175.310 174.700 0.045 0.000 1.040 89 T CA 1.231 63.364 62.100 0.054 0.000 1.141 89 T CB -0.062 68.848 68.868 0.070 0.000 0.868 89 T HN 0.680 nan 8.240 nan 0.000 0.444 90 Q N -0.307 119.569 119.800 0.127 0.000 2.617 90 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 90 Q C -2.267 173.868 176.000 0.226 0.000 0.967 90 Q CA -0.654 55.218 55.803 0.116 0.000 0.887 90 Q CB 1.330 30.080 28.738 0.020 0.000 1.516 90 Q HN 0.217 nan 8.270 nan 0.000 0.395 91 Q N 2.745 122.622 119.800 0.128 0.000 2.292 91 Q HA 0.534 4.874 4.340 -0.000 0.000 0.270 91 Q C -1.874 174.165 176.000 0.066 0.000 1.024 91 Q CA -0.562 55.299 55.803 0.095 0.000 0.768 91 Q CB 1.615 30.367 28.738 0.023 0.000 1.250 91 Q HN 0.583 nan 8.270 nan 0.000 0.447 92 N N 2.531 121.276 118.700 0.074 0.000 2.354 92 N HA 0.315 5.055 4.740 -0.000 0.000 0.287 92 N C -1.614 173.880 175.510 -0.026 0.000 1.016 92 N CA -0.465 52.612 53.050 0.046 0.000 0.871 92 N CB 2.002 40.554 38.487 0.110 0.000 1.299 92 N HN 0.359 nan 8.380 nan 0.000 0.482 93 V N 4.026 123.911 119.914 -0.048 0.000 2.381 93 V HA 0.037 4.157 4.120 -0.000 0.000 0.257 93 V C 0.737 176.793 176.094 -0.065 0.000 1.057 93 V CA -0.088 62.148 62.300 -0.105 0.000 1.013 93 V CB 0.531 32.300 31.823 -0.090 0.000 1.069 93 V HN 0.753 nan 8.190 nan 0.000 0.484 94 D N 4.125 124.465 120.400 -0.099 0.000 2.104 94 D HA -0.049 4.591 4.640 -0.000 0.000 0.194 94 D C 0.322 176.718 176.300 0.159 0.000 0.994 94 D CA 1.949 55.981 54.000 0.052 0.000 0.830 94 D CB 0.135 41.025 40.800 0.150 0.000 0.959 94 D HN 0.617 nan 8.370 nan 0.000 0.452 95 F N -3.000 116.990 119.950 0.067 0.000 2.741 95 F HA 0.536 5.063 4.527 -0.000 0.000 0.311 95 F C -1.514 174.329 175.800 0.072 0.000 1.149 95 F CA -1.338 56.705 58.000 0.071 0.000 0.930 95 F CB 1.388 40.442 39.000 0.090 0.000 1.312 95 F HN -0.362 nan 8.300 nan 0.000 0.450 96 V N 2.405 122.536 119.914 0.361 0.000 2.629 96 V HA 0.304 4.424 4.120 -0.000 0.000 0.263 96 V C -1.385 174.932 176.094 0.370 0.000 0.959 96 V CA -0.541 61.924 62.300 0.276 0.000 0.869 96 V CB 0.922 32.791 31.823 0.077 0.000 1.060 96 V HN 0.774 nan 8.190 nan 0.000 0.474 97 D N 3.040 123.734 120.400 0.490 0.000 2.193 97 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 97 D C -0.542 175.993 176.300 0.393 0.000 1.034 97 D CA -0.382 53.818 54.000 0.333 0.000 0.902 97 D CB 3.010 43.901 40.800 0.153 0.000 1.182 97 D HN 0.315 nan 8.370 nan 0.000 0.436 98 L N 2.500 123.848 121.223 0.209 0.000 2.345 98 L HA 0.329 4.669 4.340 -0.000 0.000 0.274 98 L C -1.216 175.625 176.870 -0.049 0.000 0.999 98 L CA -0.488 54.389 54.840 0.062 0.000 0.849 98 L CB 0.554 42.634 42.059 0.035 0.000 1.220 98 L HN 0.133 nan 8.230 nan 0.000 0.422 99 N N 5.704 124.361 118.700 -0.070 0.000 2.511 99 N HA 0.259 4.999 4.740 -0.000 0.000 0.249 99 N C -0.723 174.760 175.510 -0.045 0.000 0.971 99 N CA -0.189 52.789 53.050 -0.120 0.000 0.938 99 N CB 1.064 39.359 38.487 -0.320 0.000 1.131 99 N HN 0.699 nan 8.380 nan 0.000 0.505 100 N N 1.386 120.048 118.700 -0.064 0.000 2.629 100 N HA -0.261 4.479 4.740 -0.000 0.000 0.278 100 N C 0.699 176.165 175.510 -0.073 0.000 1.102 100 N CA 1.188 54.206 53.050 -0.053 0.000 0.759 100 N CB -1.543 36.928 38.487 -0.027 0.000 0.911 100 N HN 0.809 nan 8.380 nan 0.000 0.553 101 G N -0.340 108.374 108.800 -0.143 0.000 2.228 101 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.270 101 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.270 101 G C -0.010 174.718 174.900 -0.286 0.000 0.976 101 G CA 1.234 46.211 45.100 -0.205 0.000 0.636 101 G HN 0.814 nan 8.290 nan 0.000 0.542 102 K N -0.486 119.795 120.400 -0.198 0.000 2.164 102 K HA 0.649 4.969 4.320 -0.000 0.000 0.258 102 K C -0.707 175.835 176.600 -0.097 0.000 0.951 102 K CA -0.734 55.488 56.287 -0.108 0.000 0.844 102 K CB 1.225 33.778 32.500 0.088 0.000 1.099 102 K HN 0.081 nan 8.250 nan 0.000 0.435 103 F N 1.936 121.955 119.950 0.115 0.000 2.420 103 F HA 0.299 4.826 4.527 -0.000 0.000 0.342 103 F C -0.430 175.418 175.800 0.080 0.000 1.113 103 F CA -0.771 57.337 58.000 0.179 0.000 1.059 103 F CB 0.912 39.963 39.000 0.085 0.000 1.128 103 F HN 0.367 nan 8.300 nan 0.000 0.475 104 Y N 2.849 123.361 120.300 0.354 0.000 2.464 104 Y HA 0.522 5.072 4.550 -0.000 0.000 0.326 104 Y C -0.482 175.668 175.900 0.416 0.000 0.969 104 Y CA -1.178 57.123 58.100 0.334 0.000 1.270 104 Y CB 1.081 39.721 38.460 0.300 0.000 1.103 104 Y HN 0.164 nan 8.280 nan 0.000 0.491 105 V N 2.420 122.483 119.914 0.249 0.000 2.459 105 V HA 0.841 4.961 4.120 -0.000 0.000 0.295 105 V C 0.296 176.129 176.094 -0.435 0.000 1.029 105 V CA -0.857 61.379 62.300 -0.106 0.000 0.874 105 V CB 1.939 33.692 31.823 -0.116 0.000 0.985 105 V HN 0.850 nan 8.190 nan 0.000 0.438 106 G N 3.157 111.253 108.800 -1.174 0.000 2.544 106 G HA2 0.655 4.615 3.960 -0.000 0.000 0.313 106 G HA3 0.655 4.615 3.960 -0.000 0.000 0.313 106 G C -1.350 173.113 174.900 -0.728 0.000 1.316 106 G CA -0.401 44.154 45.100 -0.909 0.000 0.944 106 G HN 0.547 nan 8.290 nan 0.000 0.489 107 V N 1.242 120.650 119.914 -0.843 0.000 2.876 107 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 107 V C 0.057 175.546 176.094 -1.007 0.000 1.085 107 V CA -0.806 61.080 62.300 -0.690 0.000 0.945 107 V CB 1.847 33.415 31.823 -0.425 0.000 1.017 107 V HN 1.184 nan 8.190 nan 0.000 0.428 108 C N 2.000 120.997 119.300 -0.504 0.000 2.707 108 C HA 1.044 5.504 4.460 -0.000 0.000 0.313 108 C C -0.107 174.761 174.990 -0.203 0.000 1.209 108 C CA -0.631 58.188 59.018 -0.332 0.000 1.635 108 C CB 0.743 28.464 27.740 -0.032 0.000 2.206 108 C HN 1.383 nan 8.230 nan 0.000 0.485 109 A N 1.466 124.125 122.820 -0.268 0.000 2.515 109 A HA 0.873 5.193 4.320 -0.000 0.000 0.298 109 A C -1.495 175.896 177.584 -0.322 0.000 1.059 109 A CA -0.357 51.595 52.037 -0.142 0.000 0.698 109 A CB 0.908 19.870 19.000 -0.064 0.000 1.289 109 A HN 0.811 nan 8.150 nan 0.000 0.404 110 F N 1.398 121.370 119.950 0.037 0.000 2.402 110 F HA 0.556 5.083 4.527 -0.000 0.000 0.355 110 F C 0.057 175.894 175.800 0.061 0.000 1.123 110 F CA -0.557 57.475 58.000 0.053 0.000 1.021 110 F CB 2.097 41.123 39.000 0.042 0.000 1.160 110 F HN 0.287 nan 8.300 nan 0.000 0.451 111 V N 4.052 124.082 119.914 0.193 0.000 2.555 111 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 111 V C -0.378 175.845 176.094 0.215 0.000 1.038 111 V CA -1.010 61.407 62.300 0.195 0.000 0.887 111 V CB 2.091 34.040 31.823 0.211 0.000 0.991 111 V HN 0.673 nan 8.190 nan 0.000 0.434 112 R N 2.734 123.358 120.500 0.208 0.000 2.439 112 R HA 0.726 5.066 4.340 -0.000 0.000 0.310 112 R C -1.645 174.823 176.300 0.279 0.000 0.955 112 R CA -0.369 55.861 56.100 0.216 0.000 0.853 112 R CB 1.886 32.267 30.300 0.134 0.000 1.171 112 R HN 0.586 nan 8.270 nan 0.000 0.449 113 V N 4.150 124.276 119.914 0.354 0.000 2.483 113 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 113 V C -0.223 176.151 176.094 0.466 0.000 1.035 113 V CA -0.613 61.964 62.300 0.461 0.000 0.896 113 V CB 1.580 33.751 31.823 0.580 0.000 0.986 113 V HN 0.742 nan 8.190 nan 0.000 0.447 114 Q N 3.099 123.163 119.800 0.440 0.000 2.372 114 Q HA 0.661 5.001 4.340 -0.000 0.000 0.273 114 Q C -1.658 174.559 176.000 0.362 0.000 1.078 114 Q CA -0.697 55.350 55.803 0.406 0.000 0.806 114 Q CB 2.380 31.341 28.738 0.371 0.000 1.332 114 Q HN 0.696 nan 8.270 nan 0.000 0.435 115 L N 2.609 123.922 121.223 0.150 0.000 2.400 115 L HA 0.359 4.699 4.340 -0.000 0.000 0.264 115 L C 1.370 177.995 176.870 -0.409 0.000 1.061 115 L CA -0.485 54.316 54.840 -0.065 0.000 0.799 115 L CB 0.856 42.831 42.059 -0.140 0.000 1.240 115 L HN 0.763 nan 8.230 nan 0.000 0.461 116 K N -0.159 119.868 120.400 -0.622 0.000 2.442 116 K HA -0.155 4.165 4.320 -0.000 0.000 0.198 116 K C 0.726 176.854 176.600 -0.787 0.000 1.044 116 K CA 1.478 57.038 56.287 -1.212 0.000 0.948 116 K CB -0.198 31.929 32.500 -0.622 0.000 0.762 116 K HN 0.716 nan 8.250 nan 0.000 0.472 117 D N -0.433 119.676 120.400 -0.485 0.000 2.339 117 D HA 0.042 4.682 4.640 -0.000 0.000 0.217 117 D C 1.198 177.401 176.300 -0.161 0.000 1.050 117 D CA 0.730 54.555 54.000 -0.292 0.000 0.856 117 D CB 0.523 41.236 40.800 -0.145 0.000 0.922 117 D HN 0.408 nan 8.370 nan 0.000 0.518 118 G N 0.302 109.004 108.800 -0.163 0.000 2.259 118 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 118 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 118 G C 0.344 175.310 174.900 0.111 0.000 1.001 118 G CA 0.259 45.349 45.100 -0.016 0.000 0.627 118 G HN 0.562 nan 8.290 nan 0.000 0.501 119 S N 0.641 116.373 115.700 0.053 0.000 2.558 119 S HA 0.525 4.995 4.470 -0.000 0.000 0.287 119 S C -0.099 174.558 174.600 0.095 0.000 1.321 119 S CA 0.946 59.153 58.200 0.011 0.000 1.048 119 S CB 0.123 63.384 63.200 0.103 0.000 0.844 119 S HN 1.763 nan 8.310 nan 0.000 0.512 120 Y N 0.849 121.097 120.300 -0.085 0.000 2.604 120 Y HA 0.666 5.216 4.550 -0.000 0.000 0.331 120 Y C -1.336 174.319 175.900 -0.409 0.000 1.158 120 Y CA -1.226 56.831 58.100 -0.072 0.000 1.056 120 Y CB 0.513 38.977 38.460 0.007 0.000 1.330 120 Y HN 0.726 nan 8.280 nan 0.000 0.457 121 H N 0.699 119.858 119.070 0.148 0.000 2.851 121 H HA 0.605 5.161 4.556 -0.000 0.000 0.372 121 H C -1.529 173.886 175.328 0.146 0.000 1.158 121 H CA -0.987 55.060 56.048 -0.001 0.000 1.159 121 H CB 2.579 32.134 29.762 -0.344 0.000 1.757 121 H HN 0.793 nan 8.280 nan 0.000 0.546 122 E N 2.438 122.797 120.200 0.264 0.000 2.292 122 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 122 E C -1.620 175.090 176.600 0.183 0.000 0.881 122 E CA -0.712 55.823 56.400 0.225 0.000 0.754 122 E CB 2.190 32.022 29.700 0.219 0.000 1.201 122 E HN 0.562 nan 8.360 nan 0.000 0.425 123 D N 1.826 122.323 120.400 0.161 0.000 2.626 123 D HA 0.351 4.991 4.640 -0.000 0.000 0.278 123 D C -1.082 175.235 176.300 0.029 0.000 1.211 123 D CA -0.431 53.631 54.000 0.104 0.000 0.903 123 D CB 2.405 43.239 40.800 0.056 0.000 1.408 123 D HN 0.276 nan 8.370 nan 0.000 0.454 124 V N 0.162 120.027 119.914 -0.082 0.000 2.539 124 V HA 0.809 4.929 4.120 -0.000 0.000 0.292 124 V C 0.887 176.877 176.094 -0.173 0.000 1.045 124 V CA -0.574 61.523 62.300 -0.339 0.000 0.945 124 V CB 1.268 32.867 31.823 -0.374 0.000 0.993 124 V HN 0.584 nan 8.190 nan 0.000 0.464 125 G N 1.378 110.062 108.800 -0.194 0.000 2.537 125 G HA2 0.648 4.608 3.960 -0.000 0.000 0.308 125 G HA3 0.648 4.608 3.960 -0.000 0.000 0.308 125 G C -2.166 172.722 174.900 -0.021 0.000 1.237 125 G CA -0.575 44.487 45.100 -0.064 0.000 0.968 125 G HN 0.558 nan 8.290 nan 0.000 0.481 126 Y N -0.435 119.804 120.300 -0.102 0.000 2.421 126 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 126 Y C 0.293 176.148 175.900 -0.074 0.000 0.996 126 Y CA -0.521 57.523 58.100 -0.092 0.000 1.046 126 Y CB 2.382 40.799 38.460 -0.071 0.000 1.226 126 Y HN 0.816 nan 8.280 nan 0.000 0.445 127 G N 2.962 111.523 108.800 -0.398 0.000 2.420 127 G HA2 0.655 4.615 3.960 -0.000 0.000 0.331 127 G HA3 0.655 4.615 3.960 -0.000 0.000 0.331 127 G C -1.919 172.862 174.900 -0.199 0.000 1.168 127 G CA -0.729 44.240 45.100 -0.218 0.000 0.936 127 G HN 0.547 nan 8.290 nan 0.000 0.479 128 V N -0.037 119.840 119.914 -0.062 0.000 3.049 128 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 128 V C -0.383 175.696 176.094 -0.025 0.000 1.148 128 V CA -0.921 61.373 62.300 -0.010 0.000 0.990 128 V CB 2.107 33.993 31.823 0.106 0.000 1.039 128 V HN 0.899 nan 8.190 nan 0.000 0.430 129 S N 1.362 117.050 115.700 -0.019 0.000 2.706 129 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 129 S C -0.211 174.359 174.600 -0.049 0.000 1.163 129 S CA -0.485 57.695 58.200 -0.033 0.000 1.042 129 S CB 1.359 64.536 63.200 -0.039 0.000 1.079 129 S HN 0.863 nan 8.310 nan 0.000 0.474 130 E N 2.921 123.046 120.200 -0.125 0.000 2.601 130 E HA 0.212 4.562 4.350 -0.000 0.000 0.219 130 E C 1.274 177.530 176.600 -0.574 0.000 0.964 130 E CA 0.065 56.239 56.400 -0.376 0.000 1.050 130 E CB 0.959 30.527 29.700 -0.220 0.000 1.068 130 E HN 0.694 nan 8.360 nan 0.000 0.496 131 G N 1.495 110.134 108.800 -0.268 0.000 2.805 131 G HA2 0.141 4.101 3.960 -0.000 0.000 0.214 131 G HA3 0.141 4.101 3.960 -0.000 0.000 0.214 131 G C 0.644 175.480 174.900 -0.107 0.000 1.220 131 G CA -0.422 44.559 45.100 -0.198 0.000 0.854 131 G HN 0.007 nan 8.290 nan 0.000 0.623 132 L N 0.650 121.853 121.223 -0.032 0.000 3.561 132 L HA -0.190 4.150 4.340 -0.000 0.000 0.450 132 L C 1.492 178.421 176.870 0.098 0.000 1.220 132 L CA 0.475 55.339 54.840 0.039 0.000 0.729 132 L CB 0.298 42.394 42.059 0.062 0.000 0.934 132 L HN 0.299 nan 8.230 nan 0.000 0.801 133 K N 0.597 121.056 120.400 0.098 0.000 2.352 133 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 133 K C 0.685 177.451 176.600 0.276 0.000 1.038 133 K CA 0.097 56.441 56.287 0.095 0.000 1.023 133 K CB 0.498 33.021 32.500 0.038 0.000 0.840 133 K HN 0.547 nan 8.250 nan 0.000 0.519 134 S N 1.228 117.077 115.700 0.249 0.000 2.489 134 S HA 0.116 4.586 4.470 -0.000 0.000 0.277 134 S C 0.849 175.555 174.600 0.178 0.000 1.230 134 S CA -0.471 57.859 58.200 0.216 0.000 1.053 134 S CB 1.340 64.594 63.200 0.090 0.000 0.955 134 S HN 0.162 nan 8.310 nan 0.000 0.488 135 K N 4.503 124.880 120.400 -0.037 0.000 2.031 135 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 135 K C 2.152 178.575 176.600 -0.294 0.000 1.049 135 K CA 1.348 57.248 56.287 -0.645 0.000 0.939 135 K CB -0.578 31.407 32.500 -0.860 0.000 0.717 135 K HN 0.733 nan 8.250 nan 0.000 0.438 136 A N 1.151 123.880 122.820 -0.152 0.000 1.859 136 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 136 A C 2.027 179.564 177.584 -0.079 0.000 1.198 136 A CA 1.765 53.742 52.037 -0.100 0.000 0.629 136 A CB -0.905 18.062 19.000 -0.054 0.000 0.830 136 A HN 0.303 nan 8.150 nan 0.000 0.446 137 L N 0.056 121.253 121.223 -0.044 0.000 2.127 137 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 137 L C 2.788 179.635 176.870 -0.039 0.000 1.089 137 L CA 2.072 56.895 54.840 -0.028 0.000 0.757 137 L CB -0.782 41.277 42.059 -0.001 0.000 0.899 137 L HN 0.336 nan 8.230 nan 0.000 0.434 138 S N -0.868 114.803 115.700 -0.049 0.000 2.368 138 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 138 S C 1.955 176.501 174.600 -0.090 0.000 1.029 138 S CA 0.993 59.163 58.200 -0.050 0.000 0.988 138 S CB -0.216 62.971 63.200 -0.023 0.000 0.838 138 S HN 0.319 nan 8.310 nan 0.000 0.462 139 L N 1.153 122.302 121.223 -0.124 0.000 2.023 139 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 139 L C 2.697 179.508 176.870 -0.099 0.000 1.073 139 L CA 1.406 56.170 54.840 -0.127 0.000 0.745 139 L CB -0.580 41.396 42.059 -0.137 0.000 0.900 139 L HN 0.373 nan 8.230 nan 0.000 0.435 140 E N 0.610 120.763 120.200 -0.079 0.000 2.114 140 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 140 E C 2.266 178.832 176.600 -0.057 0.000 1.008 140 E CA 1.603 57.968 56.400 -0.059 0.000 0.810 140 E CB 0.015 29.689 29.700 -0.044 0.000 0.739 140 E HN 0.220 nan 8.360 nan 0.000 0.456 141 K N 0.014 120.380 120.400 -0.057 0.000 2.026 141 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 141 K C 2.057 178.613 176.600 -0.072 0.000 1.048 141 K CA 1.195 57.450 56.287 -0.053 0.000 0.929 141 K CB -0.223 32.250 32.500 -0.045 0.000 0.713 141 K HN 0.210 nan 8.250 nan 0.000 0.439 142 A N 1.586 124.346 122.820 -0.099 0.000 1.930 142 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 142 A C 2.146 179.636 177.584 -0.157 0.000 1.175 142 A CA 1.082 53.032 52.037 -0.145 0.000 0.627 142 A CB -0.325 18.562 19.000 -0.188 0.000 0.815 142 A HN 0.312 nan 8.150 nan 0.000 0.443 143 R N -0.069 120.355 120.500 -0.127 0.000 2.066 143 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 143 R C 2.155 178.410 176.300 -0.075 0.000 1.131 143 R CA 1.484 57.519 56.100 -0.109 0.000 0.955 143 R CB -0.328 29.921 30.300 -0.085 0.000 0.851 143 R HN 0.483 nan 8.270 nan 0.000 0.432 144 K N 0.904 121.271 120.400 -0.055 0.000 2.025 144 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 144 K C 2.074 178.660 176.600 -0.023 0.000 1.049 144 K CA 1.328 57.599 56.287 -0.026 0.000 0.933 144 K CB -0.059 32.432 32.500 -0.015 0.000 0.714 144 K HN 0.246 nan 8.250 nan 0.000 0.438 145 E N 0.656 120.830 120.200 -0.043 0.000 2.051 145 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 145 E C 2.063 178.634 176.600 -0.049 0.000 0.991 145 E CA 1.048 57.423 56.400 -0.042 0.000 0.799 145 E CB -0.103 29.563 29.700 -0.056 0.000 0.748 145 E HN 0.329 nan 8.360 nan 0.000 0.449 146 A N 0.663 123.426 122.820 -0.095 0.000 1.917 146 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 146 A C 2.450 180.001 177.584 -0.056 0.000 1.182 146 A CA 1.474 53.439 52.037 -0.119 0.000 0.633 146 A CB -0.781 18.088 19.000 -0.218 0.000 0.819 146 A HN 0.146 nan 8.150 nan 0.000 0.448 147 V N -0.492 119.407 119.914 -0.025 0.000 2.223 147 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 147 V C 2.779 178.914 176.094 0.068 0.000 1.045 147 V CA 2.575 64.893 62.300 0.031 0.000 1.000 147 V CB -1.282 30.572 31.823 0.050 0.000 0.635 147 V HN 0.621 nan 8.190 nan 0.000 0.445 148 T N -0.483 114.109 114.554 0.063 0.000 2.699 148 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 148 T C 1.695 176.430 174.700 0.059 0.000 1.036 148 T CA 1.976 64.122 62.100 0.077 0.000 1.147 148 T CB -0.445 68.463 68.868 0.067 0.000 0.862 148 T HN 0.589 nan 8.240 nan 0.000 0.446 149 D N 0.579 120.997 120.400 0.030 0.000 2.178 149 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 149 D C 2.250 178.568 176.300 0.030 0.000 0.980 149 D CA 1.275 55.289 54.000 0.024 0.000 0.842 149 D CB -0.583 40.224 40.800 0.011 0.000 0.948 149 D HN 0.398 nan 8.370 nan 0.000 0.472 150 G N 0.275 109.093 108.800 0.029 0.000 2.394 150 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 150 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 150 G C 1.490 176.444 174.900 0.090 0.000 1.176 150 G CA 0.778 45.899 45.100 0.035 0.000 0.786 150 G HN 0.354 nan 8.290 nan 0.000 0.533 151 L N 0.792 122.093 121.223 0.131 0.000 2.079 151 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 151 L C 2.594 179.531 176.870 0.112 0.000 1.081 151 L CA 1.953 56.892 54.840 0.165 0.000 0.752 151 L CB -0.560 41.594 42.059 0.159 0.000 0.896 151 L HN 0.144 nan 8.230 nan 0.000 0.433 152 K N -0.646 119.799 120.400 0.075 0.000 2.001 152 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 152 K C 2.201 178.825 176.600 0.039 0.000 1.048 152 K CA 1.657 57.973 56.287 0.048 0.000 0.932 152 K CB -0.247 32.281 32.500 0.047 0.000 0.715 152 K HN 0.296 nan 8.250 nan 0.000 0.437 153 R N 0.429 120.950 120.500 0.036 0.000 2.159 153 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 153 R C 2.247 178.553 176.300 0.010 0.000 1.131 153 R CA 1.132 57.242 56.100 0.016 0.000 0.982 153 R CB -0.232 30.075 30.300 0.013 0.000 0.868 153 R HN 0.224 nan 8.270 nan 0.000 0.453 154 A N 0.786 123.638 122.820 0.055 0.000 1.872 154 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 154 A C 2.049 179.656 177.584 0.038 0.000 1.187 154 A CA 0.850 52.931 52.037 0.074 0.000 0.614 154 A CB -0.363 18.742 19.000 0.174 0.000 0.826 154 A HN 0.172 nan 8.150 nan 0.000 0.442 155 L N -0.741 120.557 121.223 0.124 0.000 2.275 155 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 155 L C 2.675 179.601 176.870 0.094 0.000 1.119 155 L CA 0.800 55.776 54.840 0.226 0.000 0.790 155 L CB -0.405 41.752 42.059 0.164 0.000 0.919 155 L HN 0.337 nan 8.230 nan 0.000 0.443 156 R N -0.497 119.992 120.500 -0.019 0.000 2.127 156 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 156 R C 2.385 178.592 176.300 -0.156 0.000 1.134 156 R CA 1.483 57.541 56.100 -0.071 0.000 0.975 156 R CB -0.389 29.868 30.300 -0.072 0.000 0.865 156 R HN 0.291 nan 8.270 nan 0.000 0.447 157 S N 0.388 115.898 115.700 -0.317 0.000 2.440 157 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 157 S C 1.374 175.576 174.600 -0.664 0.000 1.010 157 S CA 1.080 58.907 58.200 -0.623 0.000 0.972 157 S CB -0.190 62.361 63.200 -1.081 0.000 0.774 157 S HN 0.274 nan 8.310 nan 0.000 0.501 158 F N 1.418 121.226 119.950 -0.237 0.000 2.661 158 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 158 F C 1.590 177.360 175.800 -0.050 0.000 1.137 158 F CA 0.388 58.355 58.000 -0.055 0.000 1.454 158 F CB 0.137 39.222 39.000 0.142 0.000 1.103 158 F HN 0.343 nan 8.300 nan 0.000 0.577 159 G N -0.669 108.156 108.800 0.042 0.000 2.368 159 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.302 159 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.302 159 G C -0.178 174.675 174.900 -0.079 0.000 1.329 159 G CA -0.586 44.502 45.100 -0.020 0.000 0.935 159 G HN -0.150 nan 8.290 nan 0.000 0.590 160 N N 0.019 118.650 118.700 -0.115 0.000 2.084 160 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 160 N C 2.651 178.043 175.510 -0.196 0.000 1.030 160 N CA 1.830 54.775 53.050 -0.176 0.000 0.849 160 N CB -0.476 37.896 38.487 -0.191 0.000 1.012 160 N HN 0.922 nan 8.380 nan 0.000 0.423 161 A N 0.724 123.437 122.820 -0.178 0.000 2.139 161 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 161 A C 1.877 179.310 177.584 -0.251 0.000 1.159 161 A CA 1.005 52.910 52.037 -0.220 0.000 0.662 161 A CB -0.445 18.428 19.000 -0.211 0.000 0.796 161 A HN 0.272 nan 8.150 nan 0.000 0.463 162 L N -2.182 118.933 121.223 -0.180 0.000 2.857 162 L HA 0.355 4.695 4.340 -0.000 0.000 0.249 162 L C 1.301 178.090 176.870 -0.135 0.000 1.172 162 L CA 0.465 55.210 54.840 -0.158 0.000 0.980 162 L CB 0.456 42.487 42.059 -0.046 0.000 1.299 162 L HN 0.512 nan 8.230 nan 0.000 0.535 163 G N 0.200 108.902 108.800 -0.163 0.000 2.205 163 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.180 163 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.180 163 G C 0.639 175.458 174.900 -0.134 0.000 1.004 163 G CA 0.224 45.242 45.100 -0.138 0.000 0.670 163 G HN 0.326 nan 8.290 nan 0.000 0.496 164 N N 0.601 119.213 118.700 -0.147 0.000 2.459 164 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 164 N C 2.377 177.780 175.510 -0.179 0.000 1.046 164 N CA 2.176 55.144 53.050 -0.138 0.000 0.904 164 N CB -0.562 37.851 38.487 -0.124 0.000 0.964 164 N HN 0.873 nan 8.380 nan 0.000 0.444 165 C N -1.501 117.619 119.300 -0.300 0.000 2.475 165 C HA 0.220 4.680 4.460 -0.000 0.000 0.279 165 C C 2.378 177.139 174.990 -0.381 0.000 1.322 165 C CA -0.515 58.202 59.018 -0.500 0.000 1.734 165 C CB -1.467 25.670 27.740 -1.005 0.000 2.005 165 C HN 0.341 nan 8.230 nan 0.000 0.495 166 I N 1.486 121.923 120.570 -0.222 0.000 2.576 166 I HA -0.186 3.984 4.170 -0.000 0.000 0.263 166 I C 2.094 178.259 176.117 0.079 0.000 1.183 166 I CA 1.453 62.777 61.300 0.040 0.000 1.432 166 I CB -0.234 37.790 38.000 0.039 0.000 1.100 166 I HN 0.406 nan 8.210 nan 0.000 0.452 167 L N -1.138 120.094 121.223 0.015 0.000 2.298 167 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 167 L C 0.817 177.718 176.870 0.051 0.000 1.084 167 L CA -0.003 54.855 54.840 0.030 0.000 0.816 167 L CB -0.512 41.545 42.059 -0.003 0.000 0.967 167 L HN 0.051 nan 8.230 nan 0.000 0.460 168 D N 1.372 121.800 120.400 0.047 0.000 2.472 168 D HA -0.061 4.579 4.640 -0.000 0.000 0.248 168 D C 0.863 177.244 176.300 0.135 0.000 1.174 168 D CA 0.501 54.548 54.000 0.078 0.000 0.883 168 D CB 1.089 41.929 40.800 0.067 0.000 1.149 168 D HN 0.108 nan 8.370 nan 0.000 0.488 169 K N 2.667 123.116 120.400 0.082 0.000 2.025 169 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 169 K C 1.330 177.968 176.600 0.064 0.000 1.049 169 K CA 0.906 57.233 56.287 0.065 0.000 0.933 169 K CB 0.184 32.708 32.500 0.039 0.000 0.714 169 K HN 0.450 nan 8.250 nan 0.000 0.438 170 D N 0.371 120.812 120.400 0.068 0.000 2.149 170 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 170 D C 1.833 178.181 176.300 0.080 0.000 0.990 170 D CA 1.200 55.235 54.000 0.057 0.000 0.839 170 D CB -0.272 40.561 40.800 0.055 0.000 0.948 170 D HN 0.219 nan 8.370 nan 0.000 0.460 171 Y N 1.753 122.048 120.300 -0.007 0.000 2.145 171 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 171 Y C 2.257 178.152 175.900 -0.007 0.000 1.145 171 Y CA 1.178 59.273 58.100 -0.009 0.000 1.148 171 Y CB -0.536 37.917 38.460 -0.012 0.000 0.981 171 Y HN -0.111 nan 8.280 nan 0.000 0.507 172 L N -0.024 121.150 121.223 -0.082 0.000 1.989 172 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 172 L C 2.697 179.464 176.870 -0.173 0.000 1.071 172 L CA 1.843 56.575 54.840 -0.181 0.000 0.749 172 L CB -0.607 41.443 42.059 -0.017 0.000 0.890 172 L HN 0.166 nan 8.230 nan 0.000 0.431 173 R N -0.412 120.035 120.500 -0.088 0.000 2.103 173 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 173 R C 2.300 178.540 176.300 -0.099 0.000 1.142 173 R CA 1.707 57.765 56.100 -0.071 0.000 0.960 173 R CB -0.513 29.766 30.300 -0.035 0.000 0.858 173 R HN 0.279 nan 8.270 nan 0.000 0.439 174 S N 0.882 116.509 115.700 -0.122 0.000 2.507 174 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 174 S C 1.776 176.269 174.600 -0.178 0.000 0.988 174 S CA 0.678 58.804 58.200 -0.123 0.000 0.944 174 S CB -0.024 63.121 63.200 -0.093 0.000 0.762 174 S HN 0.240 nan 8.310 nan 0.000 0.526 175 L N 1.092 122.160 121.223 -0.259 0.000 2.202 175 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 175 L C 2.016 178.798 176.870 -0.145 0.000 1.083 175 L CA 0.550 55.238 54.840 -0.253 0.000 0.790 175 L CB -0.349 41.495 42.059 -0.358 0.000 0.942 175 L HN 0.250 nan 8.230 nan 0.000 0.452 176 N N 0.715 119.344 118.700 -0.118 0.000 2.142 176 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 176 N C 1.149 176.621 175.510 -0.062 0.000 1.023 176 N CA 1.038 54.042 53.050 -0.077 0.000 0.852 176 N CB -0.133 38.318 38.487 -0.060 0.000 0.998 176 N HN 0.302 nan 8.380 nan 0.000 0.424 177 K N 0.764 121.125 120.400 -0.064 0.000 2.699 177 K HA 0.130 4.450 4.320 -0.000 0.000 0.205 177 K C 0.086 176.657 176.600 -0.048 0.000 1.008 177 K CA 0.233 56.491 56.287 -0.048 0.000 1.100 177 K CB 0.018 32.492 32.500 -0.044 0.000 0.878 177 K HN 0.144 nan 8.250 nan 0.000 0.496 178 L N 0.607 121.797 121.223 -0.055 0.000 2.341 178 L HA 0.362 4.702 4.340 -0.000 0.000 0.267 178 L C -2.351 174.493 176.870 -0.042 0.000 1.009 178 L CA -2.641 52.170 54.840 -0.049 0.000 0.819 178 L CB 1.808 43.831 42.059 -0.060 0.000 1.323 178 L HN -0.195 nan 8.230 nan 0.000 0.425 179 P HA 0.020 nan 4.420 nan 0.000 0.258 179 P C -0.585 176.694 177.300 -0.035 0.000 1.214 179 P CA -0.299 62.782 63.100 -0.031 0.000 0.872 179 P CB 0.030 31.714 31.700 -0.027 0.000 0.890 180 R N 4.280 124.759 120.500 -0.035 0.000 2.808 180 R HA -0.035 4.305 4.340 -0.000 0.000 0.248 180 R C 0.689 176.969 176.300 -0.033 0.000 1.539 180 R CA 0.295 56.373 56.100 -0.036 0.000 1.071 180 R CB -0.689 29.591 30.300 -0.032 0.000 1.172 180 R HN 0.580 nan 8.270 nan 0.000 0.579 181 Q N 0.719 120.497 119.800 -0.037 0.000 2.540 181 Q HA 0.043 4.383 4.340 -0.000 0.000 0.256 181 Q C -0.376 175.603 176.000 -0.035 0.000 1.084 181 Q CA -0.283 55.498 55.803 -0.036 0.000 0.956 181 Q CB 0.574 29.287 28.738 -0.042 0.000 1.303 181 Q HN 0.226 nan 8.270 nan 0.000 0.509 182 L N 1.633 122.837 121.223 -0.031 0.000 2.360 182 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 182 L C -2.237 174.615 176.870 -0.030 0.000 1.057 182 L CA -2.069 52.755 54.840 -0.027 0.000 0.803 182 L CB 0.722 42.768 42.059 -0.021 0.000 1.207 182 L HN 0.646 nan 8.230 nan 0.000 0.445 183 P HA -0.050 nan 4.420 nan 0.000 0.263 183 P C -1.068 176.215 177.300 -0.028 0.000 1.162 183 P CA 0.107 63.191 63.100 -0.026 0.000 0.758 183 P CB 0.055 31.746 31.700 -0.016 0.000 0.773 184 L N 2.306 123.508 121.223 -0.035 0.000 2.380 184 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 184 L C 1.005 177.861 176.870 -0.022 0.000 1.138 184 L CA 0.151 54.971 54.840 -0.034 0.000 0.832 184 L CB -0.374 41.655 42.059 -0.049 0.000 1.124 184 L HN 0.519 nan 8.230 nan 0.000 0.454 185 E N 1.917 122.105 120.200 -0.019 0.000 2.289 185 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 185 E C -1.105 175.488 176.600 -0.012 0.000 1.032 185 E CA -0.531 55.861 56.400 -0.014 0.000 0.854 185 E CB 1.206 30.899 29.700 -0.012 0.000 1.046 185 E HN 0.371 nan 8.360 nan 0.000 0.409 186 V N 5.056 124.965 119.914 -0.008 0.000 2.368 186 V HA 0.025 4.145 4.120 -0.000 0.000 0.266 186 V C -0.067 176.025 176.094 -0.004 0.000 1.045 186 V CA -0.508 61.789 62.300 -0.005 0.000 0.899 186 V CB 0.970 32.792 31.823 -0.001 0.000 1.006 186 V HN 0.698 nan 8.190 nan 0.000 0.470 187 D N 5.005 125.403 120.400 -0.003 0.000 2.359 187 D HA 0.168 4.808 4.640 -0.000 0.000 0.250 187 D C 0.670 176.970 176.300 -0.000 0.000 1.264 187 D CA -0.002 53.996 54.000 -0.002 0.000 0.911 187 D CB 0.567 41.365 40.800 -0.003 0.000 1.056 187 D HN 0.506 nan 8.370 nan 0.000 0.499 188 L N 3.488 124.711 121.223 -0.001 0.000 2.737 188 L HA 0.112 4.452 4.340 -0.000 0.000 0.236 188 L C 2.002 178.872 176.870 0.000 0.000 1.219 188 L CA -0.035 54.805 54.840 0.000 0.000 1.021 188 L CB -0.686 41.373 42.059 -0.001 0.000 1.291 188 L HN 0.482 nan 8.230 nan 0.000 0.470 189 T N -3.085 111.469 114.554 -0.000 0.000 2.770 189 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 189 T C 1.511 176.212 174.700 0.001 0.000 1.039 189 T CA 0.736 62.836 62.100 -0.000 0.000 1.142 189 T CB -0.089 68.779 68.868 -0.000 0.000 0.868 189 T HN 0.252 nan 8.240 nan 0.000 0.435 190 K N 1.854 122.255 120.400 0.002 0.000 2.520 190 K HA 0.568 4.888 4.320 -0.000 0.000 0.205 190 K C 0.496 177.097 176.600 0.003 0.000 1.035 190 K CA -0.362 55.927 56.287 0.002 0.000 1.188 190 K CB 0.194 32.696 32.500 0.003 0.000 0.894 190 K HN 0.483 nan 8.250 nan 0.000 0.497 191 A N 1.862 124.684 122.820 0.003 0.000 2.425 191 A HA 0.041 4.361 4.320 -0.000 0.000 0.242 191 A C 0.026 177.611 177.584 0.002 0.000 1.077 191 A CA -0.164 51.875 52.037 0.003 0.000 0.781 191 A CB 0.216 19.217 19.000 0.002 0.000 1.020 191 A HN 0.275 nan 8.150 nan 0.000 0.494 192 K N 0.979 121.380 120.400 0.002 0.000 2.416 192 K HA 0.140 4.460 4.320 -0.000 0.000 0.283 192 K C 0.522 177.121 176.600 -0.001 0.000 1.037 192 K CA 0.064 56.351 56.287 -0.000 0.000 0.995 192 K CB 0.253 32.753 32.500 -0.001 0.000 0.938 192 K HN 0.736 nan 8.250 nan 0.000 0.475 193 R N 2.219 122.718 120.500 -0.002 0.000 2.373 193 R HA 0.017 4.357 4.340 -0.000 0.000 0.221 193 R C -0.321 175.977 176.300 -0.003 0.000 0.893 193 R CA 0.039 56.138 56.100 -0.002 0.000 1.049 193 R CB 0.715 31.013 30.300 -0.002 0.000 1.119 193 R HN 0.662 nan 8.270 nan 0.000 0.535 194 Q N -1.378 118.420 119.800 -0.004 0.000 2.511 194 Q HA 0.283 4.623 4.340 -0.000 0.000 0.289 194 Q C -0.608 175.389 176.000 -0.006 0.000 1.021 194 Q CA -0.797 55.003 55.803 -0.005 0.000 0.785 194 Q CB 0.607 29.342 28.738 -0.005 0.000 1.472 194 Q HN -0.320 nan 8.270 nan 0.000 0.411 195 D N 0.066 120.462 120.400 -0.007 0.000 2.095 195 D HA -0.079 4.561 4.640 -0.000 0.000 0.192 195 D C 0.664 176.959 176.300 -0.009 0.000 0.990 195 D CA 0.852 54.847 54.000 -0.008 0.000 0.836 195 D CB -0.124 40.671 40.800 -0.008 0.000 0.979 195 D HN 0.430 nan 8.370 nan 0.000 0.447 196 L N 1.283 122.500 121.223 -0.009 0.000 2.586 196 L HA -0.115 4.225 4.340 -0.000 0.000 0.307 196 L C 0.089 176.954 176.870 -0.009 0.000 1.274 196 L CA 0.722 55.556 54.840 -0.009 0.000 0.857 196 L CB 0.210 42.263 42.059 -0.010 0.000 1.099 196 L HN 0.022 nan 8.230 nan 0.000 0.525 197 E N 4.966 125.161 120.200 -0.008 0.000 2.761 197 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 197 E C -2.051 174.548 176.600 -0.002 0.000 1.097 197 E CA -1.327 55.069 56.400 -0.007 0.000 0.773 197 E CB 1.165 30.858 29.700 -0.012 0.000 1.453 197 E HN 0.453 nan 8.360 nan 0.000 0.388 198 P HA -0.201 nan 4.420 nan 0.000 0.215 198 P C 1.698 179.005 177.300 0.011 0.000 1.157 198 P CA 1.265 64.366 63.100 0.002 0.000 0.874 198 P CB 0.424 32.124 31.700 -0.000 0.000 0.790 199 S N -1.019 114.688 115.700 0.011 0.000 2.359 199 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 199 S C 1.892 176.506 174.600 0.024 0.000 1.039 199 S CA 1.855 60.065 58.200 0.018 0.000 1.042 199 S CB -1.127 62.081 63.200 0.014 0.000 0.915 199 S HN -0.146 nan 8.310 nan 0.000 0.439 200 V N 1.711 121.634 119.914 0.016 0.000 2.244 200 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 200 V C 2.611 178.726 176.094 0.034 0.000 1.042 200 V CA 2.268 64.579 62.300 0.018 0.000 1.006 200 V CB -1.111 30.710 31.823 -0.003 0.000 0.641 200 V HN 0.555 nan 8.190 nan 0.000 0.446 201 E N 0.503 120.720 120.200 0.027 0.000 2.208 201 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 201 E C 2.087 178.731 176.600 0.074 0.000 1.014 201 E CA 2.223 58.647 56.400 0.040 0.000 0.819 201 E CB -0.269 29.440 29.700 0.015 0.000 0.735 201 E HN 0.706 nan 8.360 nan 0.000 0.469 202 E N -0.774 119.466 120.200 0.066 0.000 2.008 202 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 202 E C 2.039 178.708 176.600 0.115 0.000 0.986 202 E CA 0.989 57.447 56.400 0.097 0.000 0.807 202 E CB -0.373 29.366 29.700 0.064 0.000 0.766 202 E HN 0.315 nan 8.360 nan 0.000 0.450 203 A N 1.629 124.495 122.820 0.076 0.000 1.986 203 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 203 A C 2.197 179.819 177.584 0.064 0.000 1.171 203 A CA 1.879 53.954 52.037 0.063 0.000 0.640 203 A CB -0.685 18.347 19.000 0.054 0.000 0.811 203 A HN 0.287 nan 8.150 nan 0.000 0.451 204 R N -2.172 118.376 120.500 0.079 0.000 2.066 204 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 204 R C 2.109 178.461 176.300 0.086 0.000 1.131 204 R CA 1.767 57.913 56.100 0.075 0.000 0.955 204 R CB -0.567 29.780 30.300 0.079 0.000 0.851 204 R HN 0.534 nan 8.270 nan 0.000 0.432 205 Y N 2.123 122.430 120.300 0.012 0.000 2.207 205 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 205 Y C 1.439 177.346 175.900 0.011 0.000 1.156 205 Y CA 1.904 60.010 58.100 0.010 0.000 1.182 205 Y CB -0.263 38.201 38.460 0.008 0.000 0.979 205 Y HN 0.200 nan 8.280 nan 0.000 0.521 206 N N -0.785 117.866 118.700 -0.083 0.000 2.521 206 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 206 N C 1.554 176.994 175.510 -0.116 0.000 1.146 206 N CA 0.995 53.960 53.050 -0.141 0.000 0.893 206 N CB -0.045 38.431 38.487 -0.018 0.000 0.975 206 N HN 0.259 nan 8.380 nan 0.000 0.451 207 S N -0.365 115.284 115.700 -0.085 0.000 2.575 207 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 207 S C 0.735 175.291 174.600 -0.074 0.000 0.966 207 S CA -0.467 57.702 58.200 -0.051 0.000 0.911 207 S CB -0.021 63.175 63.200 -0.006 0.000 0.780 207 S HN 0.211 nan 8.310 nan 0.000 0.514 208 C N 0.000 119.215 119.300 -0.141 0.000 2.653 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C CA 0.000 58.940 59.018 -0.130 0.000 1.963 208 C CB 0.000 27.654 27.740 -0.143 0.000 2.134 208 C HN 0.000 nan 8.230 nan 0.000 0.568