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 3odd_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.044 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.832 31.823 0.015 0.000 1.184 17 V N 3.298 123.241 119.914 0.050 0.000 2.546 17 V HA 0.687 5.021 4.120 0.357 0.000 0.284 17 V C 1.353 177.478 176.094 0.052 0.000 1.050 17 V CA 0.961 63.289 62.300 0.048 0.000 0.981 17 V CB 1.121 32.972 31.823 0.046 0.000 0.990 17 V HN 1.647 nan 8.190 nan 0.000 0.474 18 G N 3.474 112.304 108.800 0.050 0.000 2.176 18 G HA2 -0.147 4.027 3.960 0.357 0.000 0.252 18 G HA3 -0.147 4.027 3.960 0.357 0.000 0.252 18 G C 0.472 175.415 174.900 0.071 0.000 1.024 18 G CA 0.097 45.231 45.100 0.057 0.000 0.755 18 G HN 1.319 nan 8.290 nan 0.000 0.507 19 G N -1.075 107.764 108.800 0.065 0.000 2.543 19 G HA2 0.855 5.029 3.960 0.357 0.000 0.290 19 G HA3 0.855 5.029 3.960 0.357 0.000 0.290 19 G C 0.274 175.218 174.900 0.074 0.000 1.310 19 G CA 0.582 45.729 45.100 0.078 0.000 1.025 19 G HN 1.374 nan 8.290 nan 0.000 0.502 20 T N -2.681 111.923 114.554 0.084 0.000 2.916 20 T HA 0.546 5.111 4.350 0.357 0.000 0.292 20 T C -0.445 174.289 174.700 0.057 0.000 1.055 20 T CA -0.737 61.406 62.100 0.072 0.000 1.009 20 T CB 2.237 71.157 68.868 0.087 0.000 1.118 20 T HN 0.558 nan 8.240 nan 0.000 0.497 21 E N 0.853 121.085 120.200 0.054 0.000 2.324 21 E HA 0.461 5.026 4.350 0.357 0.000 0.271 21 E C 0.225 176.880 176.600 0.092 0.000 1.028 21 E CA -0.730 55.707 56.400 0.062 0.000 0.890 21 E CB 0.485 30.236 29.700 0.085 0.000 1.004 21 E HN 0.865 nan 8.360 nan 0.000 0.431 22 A N 5.027 127.920 122.820 0.121 0.000 2.445 22 A HA 0.072 4.607 4.320 0.357 0.000 0.242 22 A C 0.118 177.785 177.584 0.139 0.000 1.075 22 A CA -0.474 51.657 52.037 0.156 0.000 0.777 22 A CB 0.487 19.643 19.000 0.260 0.000 1.013 22 A HN 0.711 nan 8.150 nan 0.000 0.493 23 Q N 0.585 120.375 119.800 -0.017 0.000 2.395 23 Q HA 0.023 4.577 4.340 0.357 0.000 0.271 23 Q C 1.267 177.196 176.000 -0.119 0.000 1.026 23 Q CA 0.260 56.003 55.803 -0.099 0.000 0.900 23 Q CB 0.507 29.146 28.738 -0.164 0.000 1.266 23 Q HN 0.861 nan 8.270 nan 0.000 0.430 24 R N 0.970 121.337 120.500 -0.223 0.000 2.280 24 R HA -0.084 4.471 4.340 0.357 0.000 0.207 24 R C 0.385 176.717 176.300 0.052 0.000 1.043 24 R CA 1.415 57.396 56.100 -0.198 0.000 1.006 24 R CB -0.064 29.995 30.300 -0.401 0.000 0.885 24 R HN 0.481 nan 8.270 nan 0.000 0.467 25 N N -0.451 118.207 118.700 -0.070 0.000 2.204 25 N HA 0.099 5.053 4.740 0.357 0.000 0.219 25 N C 0.321 175.658 175.510 -0.288 0.000 1.151 25 N CA -0.261 52.692 53.050 -0.160 0.000 0.867 25 N CB 0.709 39.030 38.487 -0.277 0.000 1.043 25 N HN -0.022 nan 8.380 nan 0.000 0.516 26 S N -0.450 115.000 115.700 -0.418 0.000 2.387 26 S HA 0.041 4.726 4.470 0.357 0.000 0.226 26 S C -0.273 173.710 174.600 -1.028 0.000 1.026 26 S CA 0.651 58.316 58.200 -0.892 0.000 0.972 26 S CB -0.192 62.211 63.200 -1.329 0.000 0.814 26 S HN 0.624 nan 8.310 nan 0.000 0.477 27 W N 1.677 122.863 121.300 -0.189 0.000 1.683 27 W HA 0.370 5.248 4.660 0.364 0.000 0.295 27 W C -2.275 174.223 176.519 -0.035 0.000 0.865 27 W CA -1.534 55.690 57.345 -0.201 0.000 2.079 27 W CB 0.503 29.802 29.460 -0.269 0.000 2.263 27 W HN 0.070 nan 8.180 nan 0.000 0.427 28 P HA -0.125 nan 4.420 nan 0.000 0.237 28 P C 1.395 178.790 177.300 0.159 0.000 1.178 28 P CA 1.282 64.455 63.100 0.122 0.000 0.766 28 P CB 0.292 32.010 31.700 0.031 0.000 0.876 29 S N -1.953 113.867 115.700 0.201 0.000 2.558 29 S HA 0.007 4.692 4.470 0.357 0.000 0.217 29 S C 1.082 175.808 174.600 0.210 0.000 0.975 29 S CA -0.298 58.017 58.200 0.192 0.000 0.912 29 S CB -0.679 62.640 63.200 0.198 0.000 0.776 29 S HN 0.051 nan 8.310 nan 0.000 0.526 30 Q N 1.892 121.843 119.800 0.252 0.000 2.337 30 Q HA 0.463 5.018 4.340 0.357 0.000 0.270 30 Q C -0.404 175.762 176.000 0.276 0.000 1.002 30 Q CA -0.209 55.737 55.803 0.239 0.000 0.888 30 Q CB 0.382 29.238 28.738 0.195 0.000 1.222 30 Q HN 0.612 nan 8.270 nan 0.000 0.400 31 I N -0.202 120.538 120.570 0.283 0.000 2.846 31 I HA 0.656 5.040 4.170 0.357 0.000 0.307 31 I C -0.781 175.560 176.117 0.374 0.000 1.053 31 I CA -0.772 60.688 61.300 0.266 0.000 1.050 31 I CB 2.365 40.447 38.000 0.136 0.000 1.239 31 I HN 0.458 nan 8.210 nan 0.000 0.439 32 S N 3.883 119.696 115.700 0.189 0.000 2.429 32 S HA 0.666 5.350 4.470 0.357 0.000 0.302 32 S C -0.817 173.791 174.600 0.013 0.000 1.115 32 S CA -0.549 57.707 58.200 0.093 0.000 1.095 32 S CB 0.463 63.490 63.200 -0.288 0.000 0.987 32 S HN 0.722 nan 8.310 nan 0.000 0.474 33 L N 5.863 127.076 121.223 -0.016 0.000 2.264 33 L HA 0.540 5.094 4.340 0.357 0.000 0.289 33 L C -0.428 176.392 176.870 -0.083 0.000 1.044 33 L CA 0.501 55.315 54.840 -0.043 0.000 0.807 33 L CB 1.004 43.043 42.059 -0.033 0.000 1.192 33 L HN 0.755 nan 8.230 nan 0.000 0.425 34 Q N 3.987 123.794 119.800 0.011 0.000 2.413 34 Q HA 0.415 4.970 4.340 0.357 0.000 0.276 34 Q C -1.295 174.892 176.000 0.311 0.000 1.099 34 Q CA -0.665 55.189 55.803 0.085 0.000 0.814 34 Q CB 2.415 31.197 28.738 0.073 0.000 1.379 34 Q HN 0.711 nan 8.270 nan 0.000 0.436 35 Y N -1.735 118.725 120.300 0.267 0.000 3.214 35 Y HA 0.391 5.146 4.550 0.342 0.000 0.291 35 Y C 1.544 177.508 175.900 0.106 0.000 1.653 35 Y CA -0.400 57.841 58.100 0.236 0.000 0.828 35 Y CB -0.475 38.033 38.460 0.080 0.000 1.209 35 Y HN 0.533 nan 8.280 nan 0.000 0.715 36 S N 0.449 116.061 115.700 -0.147 0.000 2.626 36 S HA -0.047 4.638 4.470 0.357 0.000 0.262 36 S C 0.397 174.893 174.600 -0.174 0.000 0.974 36 S CA 0.884 58.997 58.200 -0.146 0.000 0.971 36 S CB -1.173 61.977 63.200 -0.084 0.000 0.752 36 S HN 0.617 nan 8.310 nan 0.000 0.541 37 S N -1.486 114.069 115.700 -0.242 0.000 2.810 37 S HA 0.774 5.459 4.470 0.357 0.000 0.315 37 S C -1.855 172.487 174.600 -0.431 0.000 1.138 37 S CA -0.890 57.186 58.200 -0.207 0.000 0.889 37 S CB 0.676 63.817 63.200 -0.099 0.000 1.236 37 S HN 0.489 nan 8.310 nan 0.000 0.548 38 W N 0.647 121.863 121.300 -0.140 0.000 2.736 38 W HA 0.752 5.626 4.660 0.356 0.000 0.335 38 W C -0.450 175.916 176.519 -0.255 0.000 1.059 38 W CA -0.565 56.666 57.345 -0.190 0.000 1.226 38 W CB 1.849 31.230 29.460 -0.133 0.000 1.416 38 W HN 0.755 nan 8.180 nan 0.000 0.505 39 A N 1.722 124.413 122.820 -0.215 0.000 2.343 39 A HA 0.455 4.990 4.320 0.357 0.000 0.316 39 A C -1.375 176.077 177.584 -0.220 0.000 1.104 39 A CA -0.806 51.042 52.037 -0.315 0.000 0.768 39 A CB 0.463 19.084 19.000 -0.632 0.000 1.213 39 A HN 0.761 nan 8.150 nan 0.000 0.456 40 H N 1.277 120.268 119.070 -0.130 0.000 2.964 40 H HA 0.316 5.010 4.556 0.230 0.000 0.328 40 H C 0.946 176.305 175.328 0.052 0.000 1.030 40 H CA 1.869 57.879 56.048 -0.064 0.000 1.445 40 H CB 1.061 30.752 29.762 -0.119 0.000 1.449 40 H HN 0.568 nan 8.280 nan 0.000 0.581 41 T N 2.954 117.241 114.554 -0.444 0.000 2.964 41 T HA 0.182 4.747 4.350 0.357 0.000 0.250 41 T C -0.389 174.158 174.700 -0.255 0.000 0.982 41 T CA 0.694 62.715 62.100 -0.132 0.000 0.959 41 T CB -0.297 68.696 68.868 0.209 0.000 1.141 41 T HN 0.825 nan 8.240 nan 0.000 0.494 42 C N -0.927 118.059 119.300 -0.523 0.000 3.216 42 C HA 0.847 5.521 4.460 0.357 0.000 0.346 42 C C 0.620 175.596 174.990 -0.022 0.000 1.384 42 C CA -0.635 58.291 59.018 -0.152 0.000 1.208 42 C CB 0.836 28.532 27.740 -0.074 0.000 1.483 42 C HN 0.391 nan 8.230 nan 0.000 0.453 43 G N -0.474 108.420 108.800 0.156 0.000 2.537 43 G HA2 0.857 5.031 3.960 0.357 0.000 0.297 43 G HA3 0.857 5.031 3.960 0.357 0.000 0.297 43 G C 0.011 174.980 174.900 0.115 0.000 1.310 43 G CA -0.105 45.135 45.100 0.233 0.000 1.027 43 G HN 2.241 nan 8.290 nan 0.000 0.505 44 G N -2.365 106.514 108.800 0.132 0.000 2.559 44 G HA2 0.531 4.705 3.960 0.357 0.000 0.291 44 G HA3 0.531 4.705 3.960 0.357 0.000 0.291 44 G C -1.398 173.562 174.900 0.099 0.000 1.424 44 G CA -0.389 44.762 45.100 0.085 0.000 0.786 44 G HN 0.685 nan 8.290 nan 0.000 0.485 45 T N 0.791 115.394 114.554 0.083 0.000 2.812 45 T HA 0.443 5.007 4.350 0.357 0.000 0.282 45 T C -0.485 174.277 174.700 0.104 0.000 0.990 45 T CA -0.353 61.803 62.100 0.093 0.000 0.960 45 T CB 1.607 70.512 68.868 0.062 0.000 0.948 45 T HN 0.544 nan 8.240 nan 0.000 0.438 46 L N 5.537 126.829 121.223 0.115 0.000 2.477 46 L HA 0.356 4.911 4.340 0.357 0.000 0.272 46 L C 0.869 177.806 176.870 0.110 0.000 1.157 46 L CA 0.387 55.294 54.840 0.111 0.000 0.889 46 L CB -0.123 41.997 42.059 0.102 0.000 1.158 46 L HN 0.784 nan 8.230 nan 0.000 0.473 47 I N 0.770 121.413 120.570 0.121 0.000 4.323 47 I HA 0.407 4.791 4.170 0.357 0.000 0.328 47 I C 0.435 176.613 176.117 0.102 0.000 1.310 47 I CA -0.220 61.138 61.300 0.096 0.000 1.186 47 I CB 0.053 38.093 38.000 0.066 0.000 1.130 47 I HN 0.384 nan 8.210 nan 0.000 0.411 48 R N 1.096 121.692 120.500 0.161 0.000 2.855 48 R HA 0.398 4.952 4.340 0.357 0.000 0.266 48 R C 0.111 176.497 176.300 0.143 0.000 1.034 48 R CA -0.626 55.574 56.100 0.167 0.000 0.944 48 R CB 0.929 31.397 30.300 0.280 0.000 1.219 48 R HN 0.061 nan 8.270 nan 0.000 0.474 49 Q N 0.835 120.697 119.800 0.103 0.000 2.291 49 Q HA -0.138 4.416 4.340 0.357 0.000 0.206 49 Q C 0.642 176.660 176.000 0.031 0.000 0.976 49 Q CA 1.630 57.469 55.803 0.060 0.000 0.875 49 Q CB 0.093 28.855 28.738 0.040 0.000 0.927 49 Q HN 0.433 nan 8.270 nan 0.000 0.450 50 N N -1.704 117.015 118.700 0.032 0.000 2.291 50 N HA 0.034 4.988 4.740 0.357 0.000 0.244 50 N C -1.371 173.982 175.510 -0.262 0.000 1.216 50 N CA -0.147 52.828 53.050 -0.126 0.000 0.879 50 N CB 0.058 38.421 38.487 -0.207 0.000 1.167 50 N HN 0.063 nan 8.380 nan 0.000 0.515 51 W N 0.160 121.454 121.300 -0.009 0.000 2.957 51 W HA 0.606 5.475 4.660 0.347 0.000 0.336 51 W C -0.931 175.588 176.519 -0.001 0.000 1.087 51 W CA -0.773 56.565 57.345 -0.013 0.000 1.235 51 W CB 1.933 31.376 29.460 -0.027 0.000 1.399 51 W HN -0.323 nan 8.180 nan 0.000 0.480 52 V N 4.458 124.532 119.914 0.268 0.000 2.555 52 V HA 0.452 4.787 4.120 0.357 0.000 0.302 52 V C -0.161 176.040 176.094 0.178 0.000 1.038 52 V CA -1.156 61.248 62.300 0.173 0.000 0.887 52 V CB 1.836 33.720 31.823 0.102 0.000 0.991 52 V HN 0.610 nan 8.190 nan 0.000 0.434 53 M N 4.074 123.750 119.600 0.127 0.000 2.157 53 M HA 0.592 5.286 4.480 0.357 0.000 0.354 53 M C -0.343 175.991 176.300 0.056 0.000 1.170 53 M CA 0.441 55.800 55.300 0.099 0.000 1.060 53 M CB 1.329 33.977 32.600 0.080 0.000 1.615 53 M HN 0.841 nan 8.290 nan 0.000 0.460 54 T N 2.741 117.309 114.554 0.023 0.000 2.654 54 T HA 0.800 5.364 4.350 0.357 0.000 0.289 54 T C -1.439 173.188 174.700 -0.121 0.000 1.062 54 T CA -0.477 61.599 62.100 -0.039 0.000 1.041 54 T CB 1.434 70.279 68.868 -0.038 0.000 1.417 54 T HN 0.808 nan 8.240 nan 0.000 0.510 55 A N 0.609 123.298 122.820 -0.219 0.000 2.327 55 A HA 0.700 5.234 4.320 0.357 0.000 0.283 55 A C 1.549 178.861 177.584 -0.453 0.000 1.127 55 A CA 0.274 52.094 52.037 -0.362 0.000 0.810 55 A CB 0.145 18.856 19.000 -0.482 0.000 1.066 55 A HN 1.189 nan 8.150 nan 0.000 0.492 56 A N 1.241 123.691 122.820 -0.617 0.000 1.908 56 A HA -0.209 4.326 4.320 0.357 0.000 0.218 56 A C 1.845 179.018 177.584 -0.685 0.000 1.181 56 A CA 1.977 53.540 52.037 -0.789 0.000 0.627 56 A CB -1.113 17.011 19.000 -1.460 0.000 0.818 56 A HN 1.119 nan 8.150 nan 0.000 0.445 57 H N -1.783 116.878 119.070 -0.681 0.000 2.491 57 H HA -0.084 4.697 4.556 0.373 0.000 0.290 57 H C 1.852 177.145 175.328 -0.058 0.000 1.050 57 H CA 1.368 57.318 56.048 -0.163 0.000 1.309 57 H CB -0.743 29.048 29.762 0.048 0.000 1.392 57 H HN 0.427 nan 8.280 nan 0.000 0.554 58 C N 1.567 120.593 119.300 -0.456 0.000 2.432 58 C HA -0.028 4.646 4.460 0.357 0.000 0.282 58 C C 2.386 177.322 174.990 -0.091 0.000 1.388 58 C CA 0.914 59.783 59.018 -0.248 0.000 1.777 58 C CB -0.707 26.863 27.740 -0.283 0.000 1.882 58 C HN 0.692 nan 8.230 nan 0.000 0.520 59 V N -3.201 116.665 119.914 -0.080 0.000 3.085 59 V HA 0.278 4.612 4.120 0.357 0.000 0.345 59 V C 0.874 176.988 176.094 0.034 0.000 1.397 59 V CA 0.368 62.657 62.300 -0.018 0.000 1.165 59 V CB -0.531 31.282 31.823 -0.015 0.000 1.153 59 V HN 0.169 nan 8.190 nan 0.000 0.495 60 D N 1.753 122.200 120.400 0.079 0.000 2.144 60 D HA -0.045 4.810 4.640 0.357 0.000 0.199 60 D C 1.253 177.600 176.300 0.079 0.000 0.984 60 D CA 1.077 55.163 54.000 0.142 0.000 0.834 60 D CB 0.098 41.031 40.800 0.221 0.000 0.955 60 D HN 0.522 nan 8.370 nan 0.000 0.465 61 R N 1.279 121.798 120.500 0.032 0.000 2.539 61 R HA 0.110 4.664 4.340 0.357 0.000 0.275 61 R C 0.452 176.747 176.300 -0.009 0.000 1.077 61 R CA -0.196 55.898 56.100 -0.010 0.000 1.097 61 R CB 0.661 30.914 30.300 -0.078 0.000 1.018 61 R HN -0.025 nan 8.270 nan 0.000 0.483 62 E N 3.329 123.523 120.200 -0.009 0.000 2.773 62 E HA 0.033 4.597 4.350 0.357 0.000 0.302 62 E C -0.042 176.555 176.600 -0.005 0.000 1.574 62 E CA 0.216 56.617 56.400 0.002 0.000 1.775 62 E CB -0.340 29.363 29.700 0.005 0.000 1.413 62 E HN 0.335 nan 8.360 nan 0.000 0.471 63 L N -0.255 120.964 121.223 -0.006 0.000 2.400 63 L HA 0.357 4.911 4.340 0.357 0.000 0.264 63 L C 0.959 177.867 176.870 0.063 0.000 1.061 63 L CA -0.706 54.139 54.840 0.008 0.000 0.799 63 L CB 0.963 43.002 42.059 -0.033 0.000 1.240 63 L HN -0.096 nan 8.230 nan 0.000 0.461 64 T N 0.358 114.968 114.554 0.094 0.000 2.881 64 T HA 0.657 5.222 4.350 0.357 0.000 0.278 64 T C -0.391 174.475 174.700 0.277 0.000 0.982 64 T CA -0.556 61.628 62.100 0.141 0.000 0.989 64 T CB 1.252 70.173 68.868 0.089 0.000 1.058 64 T HN 0.723 nan 8.240 nan 0.000 0.529 65 R N -1.440 119.123 120.500 0.105 0.000 2.753 65 R HA 0.607 5.162 4.340 0.357 0.000 0.272 65 R C -2.418 173.816 176.300 -0.110 0.000 1.034 65 R CA -0.896 55.120 56.100 -0.139 0.000 0.869 65 R CB 0.502 30.459 30.300 -0.571 0.000 1.264 65 R HN 0.382 nan 8.270 nan 0.000 0.481 66 V N 1.633 121.478 119.914 -0.114 0.000 2.581 66 V HA 0.541 4.876 4.120 0.357 0.000 0.303 66 V C -0.547 175.468 176.094 -0.131 0.000 1.041 66 V CA -0.726 61.522 62.300 -0.086 0.000 0.907 66 V CB 1.956 33.751 31.823 -0.046 0.000 0.994 66 V HN 0.539 nan 8.190 nan 0.000 0.442 67 V N 5.268 125.101 119.914 -0.136 0.000 2.378 67 V HA 0.511 4.846 4.120 0.357 0.000 0.288 67 V C -0.085 175.926 176.094 -0.138 0.000 1.016 67 V CA -0.646 61.511 62.300 -0.238 0.000 0.840 67 V CB 1.613 33.258 31.823 -0.298 0.000 0.994 67 V HN 0.728 nan 8.190 nan 0.000 0.431 68 V N 1.698 121.525 119.914 -0.146 0.000 2.834 68 V HA 0.979 5.313 4.120 0.357 0.000 0.313 68 V C 1.035 177.094 176.094 -0.059 0.000 1.060 68 V CA 0.175 62.452 62.300 -0.039 0.000 0.989 68 V CB 1.063 32.879 31.823 -0.011 0.000 1.041 68 V HN 1.576 nan 8.190 nan 0.000 0.459 69 G N 1.352 110.186 108.800 0.056 0.000 2.198 69 G HA2 -0.251 3.923 3.960 0.357 0.000 0.260 69 G HA3 -0.251 3.923 3.960 0.357 0.000 0.260 69 G C -0.045 174.873 174.900 0.030 0.000 1.025 69 G CA 0.640 45.779 45.100 0.064 0.000 0.769 69 G HN 1.398 nan 8.290 nan 0.000 0.507 70 E N -0.962 119.303 120.200 0.108 0.000 2.266 70 E HA 0.662 5.227 4.350 0.357 0.000 0.277 70 E C 0.765 177.621 176.600 0.427 0.000 1.018 70 E CA -0.614 55.867 56.400 0.134 0.000 0.840 70 E CB 0.834 30.514 29.700 -0.035 0.000 1.082 70 E HN 0.411 nan 8.360 nan 0.000 0.395 71 H N 2.630 121.861 119.070 0.269 0.000 2.176 71 H HA 0.338 5.112 4.556 0.362 0.000 0.228 71 H C -0.537 175.042 175.328 0.418 0.000 0.879 71 H CA 0.006 56.261 56.048 0.345 0.000 1.027 71 H CB 0.516 30.370 29.762 0.153 0.000 1.356 71 H HN 0.392 nan 8.280 nan 0.000 0.425 72 N N 1.334 120.137 118.700 0.172 0.000 2.446 72 N HA 0.108 5.063 4.740 0.357 0.000 0.265 72 N C 0.555 176.061 175.510 -0.008 0.000 0.975 72 N CA -0.089 53.014 53.050 0.088 0.000 0.928 72 N CB 1.186 39.738 38.487 0.110 0.000 1.160 72 N HN 0.393 nan 8.380 nan 0.000 0.495 73 L N 2.486 123.634 121.223 -0.124 0.000 2.265 73 L HA -0.125 4.430 4.340 0.357 0.000 0.215 73 L C 1.689 178.503 176.870 -0.093 0.000 1.117 73 L CA 0.921 55.617 54.840 -0.240 0.000 0.782 73 L CB -0.118 41.727 42.059 -0.355 0.000 0.914 73 L HN 0.632 nan 8.230 nan 0.000 0.441 74 N N -1.828 116.850 118.700 -0.036 0.000 2.220 74 N HA 0.021 4.975 4.740 0.357 0.000 0.195 74 N C 0.287 175.802 175.510 0.009 0.000 1.123 74 N CA -0.124 52.920 53.050 -0.010 0.000 0.874 74 N CB 0.700 39.185 38.487 -0.003 0.000 0.995 74 N HN 0.379 nan 8.380 nan 0.000 0.498 75 Q N 0.758 120.570 119.800 0.020 0.000 2.387 75 Q HA 0.261 4.815 4.340 0.357 0.000 0.273 75 Q C -1.351 174.671 176.000 0.037 0.000 1.089 75 Q CA -0.934 54.887 55.803 0.030 0.000 0.824 75 Q CB 1.964 30.727 28.738 0.040 0.000 1.367 75 Q HN 0.004 nan 8.270 nan 0.000 0.443 76 N N 0.824 119.544 118.700 0.033 0.000 2.431 76 N HA 0.019 4.973 4.740 0.357 0.000 0.265 76 N C -0.284 175.238 175.510 0.019 0.000 1.184 76 N CA 0.539 53.610 53.050 0.034 0.000 0.943 76 N CB 0.483 38.985 38.487 0.026 0.000 1.080 76 N HN 0.539 nan 8.380 nan 0.000 0.477 77 N N 2.306 121.011 118.700 0.008 0.000 2.424 77 N HA 0.125 5.080 4.740 0.357 0.000 0.178 77 N C 0.853 176.309 175.510 -0.089 0.000 1.060 77 N CA 0.515 53.547 53.050 -0.030 0.000 0.901 77 N CB 0.246 38.718 38.487 -0.025 0.000 0.979 77 N HN 0.743 nan 8.380 nan 0.000 0.451 78 G N 0.302 109.063 108.800 -0.065 0.000 2.148 78 G HA2 -0.307 3.867 3.960 0.357 0.000 0.254 78 G HA3 -0.307 3.867 3.960 0.357 0.000 0.254 78 G C 0.825 175.646 174.900 -0.131 0.000 0.981 78 G CA 1.141 46.194 45.100 -0.077 0.000 0.670 78 G HN 0.486 nan 8.290 nan 0.000 0.528 79 T N -2.906 111.538 114.554 -0.184 0.000 3.087 79 T HA 0.453 5.018 4.350 0.357 0.000 0.283 79 T C 0.397 174.997 174.700 -0.166 0.000 0.956 79 T CA 0.579 62.532 62.100 -0.246 0.000 0.894 79 T CB 0.847 69.361 68.868 -0.589 0.000 1.160 79 T HN 0.320 nan 8.240 nan 0.000 0.532 80 E N 2.027 122.120 120.200 -0.179 0.000 2.366 80 E HA 0.486 5.050 4.350 0.357 0.000 0.266 80 E C -0.362 176.031 176.600 -0.345 0.000 1.051 80 E CA -0.003 56.197 56.400 -0.334 0.000 0.884 80 E CB 0.581 29.954 29.700 -0.544 0.000 1.006 80 E HN 0.472 nan 8.360 nan 0.000 0.417 81 Q N 1.520 121.074 119.800 -0.410 0.000 2.337 81 Q HA 0.410 4.964 4.340 0.357 0.000 0.270 81 Q C -1.317 174.414 176.000 -0.448 0.000 1.043 81 Q CA -0.680 54.946 55.803 -0.295 0.000 0.794 81 Q CB 1.595 30.259 28.738 -0.123 0.000 1.281 81 Q HN 0.497 nan 8.270 nan 0.000 0.446 82 Y N 0.652 120.883 120.300 -0.116 0.000 2.335 82 Y HA 0.604 5.367 4.550 0.356 0.000 0.338 82 Y C -0.351 175.449 175.900 -0.168 0.000 0.977 82 Y CA -0.934 57.054 58.100 -0.187 0.000 1.114 82 Y CB 1.807 40.121 38.460 -0.243 0.000 1.182 82 Y HN 0.355 nan 8.280 nan 0.000 0.463 83 V N 3.048 122.925 119.914 -0.063 0.000 2.733 83 V HA 0.777 5.111 4.120 0.357 0.000 0.306 83 V C -0.054 175.985 176.094 -0.091 0.000 1.084 83 V CA -0.578 61.681 62.300 -0.068 0.000 0.905 83 V CB 1.637 33.421 31.823 -0.064 0.000 1.010 83 V HN 0.899 nan 8.190 nan 0.000 0.424 84 G N 4.533 113.292 108.800 -0.068 0.000 2.544 84 G HA2 0.432 4.606 3.960 0.357 0.000 0.242 84 G HA3 0.432 4.606 3.960 0.357 0.000 0.242 84 G C -0.359 174.514 174.900 -0.046 0.000 1.247 84 G CA -0.240 44.835 45.100 -0.042 0.000 0.840 84 G HN 0.958 nan 8.290 nan 0.000 0.578 85 V N 1.937 121.839 119.914 -0.020 0.000 2.432 85 V HA 0.113 4.447 4.120 0.357 0.000 0.271 85 V C 1.200 177.272 176.094 -0.037 0.000 1.046 85 V CA 0.032 62.312 62.300 -0.035 0.000 0.945 85 V CB 1.170 32.993 31.823 -0.001 0.000 0.992 85 V HN 1.011 nan 8.190 nan 0.000 0.471 86 Q N 4.213 123.962 119.800 -0.086 0.000 2.259 86 Q HA 0.164 4.719 4.340 0.357 0.000 0.201 86 Q C 0.759 176.715 176.000 -0.074 0.000 0.938 86 Q CA 0.792 56.545 55.803 -0.083 0.000 0.872 86 Q CB 0.521 29.184 28.738 -0.125 0.000 0.971 86 Q HN 0.682 nan 8.270 nan 0.000 0.494 87 K N 0.276 120.616 120.400 -0.100 0.000 2.523 87 K HA 0.433 4.968 4.320 0.357 0.000 0.257 87 K C -1.749 174.844 176.600 -0.012 0.000 0.932 87 K CA -0.490 55.765 56.287 -0.053 0.000 0.812 87 K CB 1.587 34.044 32.500 -0.070 0.000 1.326 87 K HN 0.048 nan 8.250 nan 0.000 0.433 88 I N 3.902 124.500 120.570 0.046 0.000 2.389 88 I HA 0.305 4.689 4.170 0.357 0.000 0.288 88 I C -0.839 175.355 176.117 0.129 0.000 0.999 88 I CA -1.155 60.197 61.300 0.087 0.000 1.129 88 I CB 1.996 40.037 38.000 0.068 0.000 1.288 88 I HN 0.211 nan 8.210 nan 0.000 0.444 89 V N 7.352 127.379 119.914 0.188 0.000 2.304 89 V HA 0.292 4.626 4.120 0.357 0.000 0.278 89 V C 0.173 176.437 176.094 0.285 0.000 1.018 89 V CA -0.649 61.776 62.300 0.209 0.000 0.814 89 V CB 1.487 33.420 31.823 0.184 0.000 1.021 89 V HN 0.401 nan 8.190 nan 0.000 0.440 90 V N 3.758 123.808 119.914 0.228 0.000 2.686 90 V HA 0.245 4.580 4.120 0.357 0.000 0.295 90 V C 0.680 176.913 176.094 0.232 0.000 1.057 90 V CA -0.634 61.782 62.300 0.192 0.000 1.012 90 V CB 1.211 33.116 31.823 0.137 0.000 1.006 90 V HN 0.808 nan 8.190 nan 0.000 0.477 91 H N 7.223 126.256 119.070 -0.060 0.000 3.034 91 H HA 0.042 4.811 4.556 0.355 0.000 0.324 91 H C -1.615 173.664 175.328 -0.082 0.000 1.015 91 H CA -1.197 54.642 56.048 -0.347 0.000 1.429 91 H CB 1.665 31.008 29.762 -0.698 0.000 1.429 91 H HN 0.372 nan 8.280 nan 0.000 0.585 92 P HA -0.122 nan 4.420 nan 0.000 0.230 92 P C 0.272 177.712 177.300 0.233 0.000 1.158 92 P CA 1.064 64.146 63.100 -0.030 0.000 0.769 92 P CB 0.078 31.700 31.700 -0.130 0.000 0.807 93 Y N -2.633 117.761 120.300 0.156 0.000 2.457 93 Y HA 0.159 4.925 4.550 0.359 0.000 0.263 93 Y C 1.303 177.143 175.900 -0.099 0.000 1.164 93 Y CA -1.929 56.037 58.100 -0.224 0.000 1.274 93 Y CB -1.254 36.635 38.460 -0.951 0.000 1.097 93 Y HN 0.060 nan 8.280 nan 0.000 0.523 94 W N 3.287 124.666 121.300 0.131 0.000 2.223 94 W HA 0.115 5.000 4.660 0.376 0.000 0.334 94 W C -0.588 176.001 176.519 0.117 0.000 1.334 94 W CA 0.340 57.778 57.345 0.155 0.000 1.246 94 W CB 0.649 30.177 29.460 0.114 0.000 1.184 94 W HN 0.055 nan 8.180 nan 0.000 0.563 95 N N 3.916 122.091 118.700 -0.875 0.000 2.504 95 N HA 0.043 4.997 4.740 0.357 0.000 0.280 95 N C 0.581 175.255 175.510 -1.393 0.000 1.052 95 N CA -0.164 52.364 53.050 -0.870 0.000 0.887 95 N CB 1.615 39.864 38.487 -0.397 0.000 1.323 95 N HN 0.476 nan 8.380 nan 0.000 0.509 96 T N 1.353 115.257 114.554 -1.085 0.000 2.822 96 T HA -0.119 4.446 4.350 0.357 0.000 0.270 96 T C 0.350 174.831 174.700 -0.365 0.000 1.064 96 T CA 1.502 63.261 62.100 -0.568 0.000 1.131 96 T CB -0.065 68.746 68.868 -0.096 0.000 0.858 96 T HN 0.453 nan 8.240 nan 0.000 0.483 97 D N 0.893 121.093 120.400 -0.334 0.000 2.349 97 D HA 0.193 5.048 4.640 0.357 0.000 0.224 97 D C 0.483 176.649 176.300 -0.223 0.000 1.029 97 D CA 0.351 54.224 54.000 -0.212 0.000 0.879 97 D CB 0.113 40.819 40.800 -0.157 0.000 0.906 97 D HN 0.470 nan 8.370 nan 0.000 0.528 98 D N -2.458 117.749 120.400 -0.322 0.000 2.946 98 D HA 0.518 5.373 4.640 0.357 0.000 0.337 98 D C -0.166 175.973 176.300 -0.267 0.000 1.332 98 D CA 0.300 54.147 54.000 -0.255 0.000 0.935 98 D CB 0.596 41.273 40.800 -0.205 0.000 1.440 98 D HN -0.171 nan 8.370 nan 0.000 0.540 99 A N -1.226 121.559 122.820 -0.058 0.000 3.612 99 A HA 0.318 4.853 4.320 0.357 0.000 0.226 99 A C 1.560 179.053 177.584 -0.151 0.000 0.966 99 A CA 1.431 53.448 52.037 -0.033 0.000 1.801 99 A CB -2.262 16.771 19.000 0.056 0.000 0.830 99 A HN 2.077 nan 8.150 nan 0.000 0.752 100 G N -2.396 106.360 108.800 -0.073 0.000 2.512 100 G HA2 0.236 4.411 3.960 0.357 0.000 0.210 100 G HA3 0.236 4.411 3.960 0.357 0.000 0.210 100 G C 0.349 175.225 174.900 -0.041 0.000 1.295 100 G CA 0.631 45.624 45.100 -0.177 0.000 0.934 100 G HN 1.938 nan 8.290 nan 0.000 0.554 101 Y N -1.592 118.764 120.300 0.093 0.000 4.177 101 Y HA -0.151 4.612 4.550 0.355 0.000 0.227 101 Y C 0.769 176.611 175.900 -0.097 0.000 1.154 101 Y CA 0.843 58.865 58.100 -0.129 0.000 1.887 101 Y CB -1.969 36.447 38.460 -0.074 0.000 1.594 101 Y HN 0.738 nan 8.280 nan 0.000 0.668 102 D N 1.625 121.990 120.400 -0.058 0.000 2.558 102 D HA 0.498 5.353 4.640 0.357 0.000 0.221 102 D C -0.092 175.949 176.300 -0.432 0.000 1.143 102 D CA 0.324 54.114 54.000 -0.351 0.000 1.010 102 D CB -0.300 40.418 40.800 -0.136 0.000 1.068 102 D HN 0.482 nan 8.370 nan 0.000 0.511 103 I N 0.855 121.132 120.570 -0.488 0.000 2.787 103 I HA 0.633 5.017 4.170 0.357 0.000 0.294 103 I C -1.897 174.071 176.117 -0.248 0.000 1.365 103 I CA -0.565 60.499 61.300 -0.393 0.000 1.029 103 I CB 1.736 39.392 38.000 -0.573 0.000 1.313 103 I HN 0.237 nan 8.210 nan 0.000 0.431 104 A N 7.169 129.968 122.820 -0.034 0.000 2.594 104 A HA 0.799 5.333 4.320 0.357 0.000 0.295 104 A C -2.100 175.625 177.584 0.235 0.000 1.071 104 A CA -0.545 51.579 52.037 0.145 0.000 0.685 104 A CB 1.784 20.785 19.000 0.003 0.000 1.285 104 A HN 0.601 nan 8.150 nan 0.000 0.405 105 L N 1.623 123.026 121.223 0.302 0.000 2.329 105 L HA 0.582 5.136 4.340 0.357 0.000 0.279 105 L C -1.030 176.046 176.870 0.344 0.000 1.014 105 L CA -0.568 54.445 54.840 0.288 0.000 0.814 105 L CB 1.627 43.771 42.059 0.142 0.000 1.257 105 L HN 0.606 nan 8.230 nan 0.000 0.424 106 L N 3.631 125.042 121.223 0.314 0.000 2.325 106 L HA 0.544 5.098 4.340 0.357 0.000 0.281 106 L C -0.099 176.735 176.870 -0.060 0.000 1.004 106 L CA -0.507 54.407 54.840 0.123 0.000 0.823 106 L CB 1.739 43.832 42.059 0.057 0.000 1.236 106 L HN 0.569 nan 8.230 nan 0.000 0.415 107 R N 3.651 123.872 120.500 -0.464 0.000 2.265 107 R HA 0.542 5.096 4.340 0.357 0.000 0.314 107 R C -0.747 175.259 176.300 -0.491 0.000 1.053 107 R CA -0.499 54.990 56.100 -1.018 0.000 0.931 107 R CB 0.742 30.247 30.300 -1.325 0.000 1.024 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 L N 3.550 124.522 121.223 -0.418 0.000 2.418 108 L HA 0.278 4.833 4.340 0.357 0.000 0.265 108 L C 1.432 178.180 176.870 -0.203 0.000 1.143 108 L CA -0.363 54.340 54.840 -0.228 0.000 0.809 108 L CB 1.326 43.288 42.059 -0.161 0.000 1.124 108 L HN 0.819 nan 8.230 nan 0.000 0.456 109 A N 1.679 124.421 122.820 -0.130 0.000 2.015 109 A HA -0.032 4.503 4.320 0.357 0.000 0.219 109 A C 0.721 178.254 177.584 -0.085 0.000 1.163 109 A CA 1.111 53.089 52.037 -0.099 0.000 0.646 109 A CB -0.083 18.880 19.000 -0.061 0.000 0.806 109 A HN 0.773 nan 8.150 nan 0.000 0.448 110 Q N -1.321 118.430 119.800 -0.081 0.000 2.451 110 Q HA 0.559 5.113 4.340 0.357 0.000 0.281 110 Q C -0.901 175.059 176.000 -0.066 0.000 1.099 110 Q CA -0.320 55.446 55.803 -0.061 0.000 0.806 110 Q CB 2.050 30.763 28.738 -0.041 0.000 1.419 110 Q HN 0.149 nan 8.270 nan 0.000 0.427 111 S N 0.685 116.356 115.700 -0.047 0.000 2.499 111 S HA 0.397 5.081 4.470 0.357 0.000 0.275 111 S C -0.033 174.556 174.600 -0.019 0.000 1.257 111 S CA -0.744 57.437 58.200 -0.032 0.000 1.050 111 S CB 0.282 63.472 63.200 -0.017 0.000 0.937 111 S HN 0.454 nan 8.310 nan 0.000 0.490 112 V N 2.432 122.338 119.914 -0.014 0.000 3.003 112 V HA 0.497 4.832 4.120 0.357 0.000 0.305 112 V C 0.358 176.455 176.094 0.005 0.000 1.078 112 V CA -0.515 61.780 62.300 -0.008 0.000 1.083 112 V CB 0.546 32.364 31.823 -0.008 0.000 1.039 112 V HN 0.683 nan 8.190 nan 0.000 0.481 113 T N 5.036 119.594 114.554 0.006 0.000 2.806 113 T HA 0.558 5.122 4.350 0.357 0.000 0.290 113 T C -0.052 174.662 174.700 0.023 0.000 0.966 113 T CA -0.281 61.827 62.100 0.014 0.000 1.060 113 T CB 0.712 69.588 68.868 0.013 0.000 0.927 113 T HN 0.599 nan 8.240 nan 0.000 0.485 114 L N 4.441 125.678 121.223 0.023 0.000 2.350 114 L HA 0.556 5.111 4.340 0.357 0.000 0.275 114 L C 0.443 177.325 176.870 0.020 0.000 1.099 114 L CA -0.636 54.219 54.840 0.025 0.000 0.808 114 L CB 0.512 42.583 42.059 0.020 0.000 1.149 114 L HN 0.821 nan 8.230 nan 0.000 0.442 115 N N -1.341 117.368 118.700 0.016 0.000 3.378 115 N HA 0.067 5.022 4.740 0.357 0.000 0.294 115 N C 0.155 175.612 175.510 -0.088 0.000 1.544 115 N CA -0.217 52.828 53.050 -0.010 0.000 0.872 115 N CB 0.405 38.922 38.487 0.050 0.000 1.670 115 N HN 0.324 nan 8.380 nan 0.000 0.551 116 S N -1.948 113.608 115.700 -0.239 0.000 2.474 116 S HA -0.096 4.588 4.470 0.357 0.000 0.235 116 S C 0.478 174.769 174.600 -0.515 0.000 0.997 116 S CA 0.755 58.701 58.200 -0.424 0.000 0.949 116 S CB -0.801 62.063 63.200 -0.560 0.000 0.766 116 S HN 0.551 nan 8.310 nan 0.000 0.517 117 Y N 0.685 120.975 120.300 -0.016 0.000 2.449 117 Y HA 0.523 5.284 4.550 0.352 0.000 0.254 117 Y C 0.278 176.192 175.900 0.022 0.000 1.140 117 Y CA -0.567 57.532 58.100 -0.000 0.000 1.272 117 Y CB 0.583 39.043 38.460 0.001 0.000 1.114 117 Y HN 0.113 nan 8.280 nan 0.000 0.525 118 V N 1.844 121.823 119.914 0.109 0.000 2.509 118 V HA 0.399 4.734 4.120 0.357 0.000 0.289 118 V C -0.778 175.349 176.094 0.055 0.000 1.026 118 V CA -0.774 61.580 62.300 0.091 0.000 0.872 118 V CB 1.397 33.269 31.823 0.080 0.000 1.017 118 V HN -0.013 nan 8.190 nan 0.000 0.436 119 Q N 3.135 122.973 119.800 0.064 0.000 2.456 119 Q HA 0.616 5.170 4.340 0.357 0.000 0.284 119 Q C -0.997 175.048 176.000 0.076 0.000 1.061 119 Q CA -0.785 55.049 55.803 0.053 0.000 0.799 119 Q CB 3.334 32.094 28.738 0.036 0.000 1.445 119 Q HN 0.593 nan 8.270 nan 0.000 0.411 120 L N 0.775 122.040 121.223 0.069 0.000 2.397 120 L HA 0.385 4.940 4.340 0.357 0.000 0.271 120 L C 1.039 177.967 176.870 0.096 0.000 1.148 120 L CA -0.383 54.505 54.840 0.080 0.000 0.825 120 L CB 0.345 42.444 42.059 0.066 0.000 1.117 120 L HN 0.660 nan 8.230 nan 0.000 0.456 121 G N 2.246 111.113 108.800 0.110 0.000 2.442 121 G HA2 0.362 4.536 3.960 0.357 0.000 0.249 121 G HA3 0.362 4.536 3.960 0.357 0.000 0.249 121 G C -0.339 174.622 174.900 0.102 0.000 1.263 121 G CA -0.415 44.763 45.100 0.129 0.000 0.846 121 G HN 0.341 nan 8.290 nan 0.000 0.555 122 V N 3.855 123.840 119.914 0.119 0.000 2.385 122 V HA 0.229 4.563 4.120 0.357 0.000 0.269 122 V C 0.567 176.698 176.094 0.061 0.000 1.043 122 V CA -0.270 62.083 62.300 0.088 0.000 0.906 122 V CB 0.703 32.590 31.823 0.107 0.000 0.995 122 V HN 0.471 nan 8.190 nan 0.000 0.467 123 L N 7.564 128.797 121.223 0.017 0.000 2.379 123 L HA 0.518 5.073 4.340 0.357 0.000 0.269 123 L C -2.095 174.728 176.870 -0.079 0.000 1.084 123 L CA -1.902 52.918 54.840 -0.033 0.000 0.802 123 L CB 1.402 43.448 42.059 -0.021 0.000 1.175 123 L HN 0.402 nan 8.230 nan 0.000 0.448 124 P HA 0.157 nan 4.420 nan 0.000 0.272 124 P C -0.739 176.500 177.300 -0.100 0.000 1.240 124 P CA -0.500 62.468 63.100 -0.221 0.000 0.791 124 P CB 0.452 31.833 31.700 -0.532 0.000 0.978 125 R N 0.503 120.972 120.500 -0.052 0.000 2.679 125 R HA 0.320 4.875 4.340 0.357 0.000 0.268 125 R C 0.390 176.674 176.300 -0.027 0.000 1.044 125 R CA -0.204 55.881 56.100 -0.025 0.000 1.105 125 R CB 0.115 30.411 30.300 -0.006 0.000 0.989 125 R HN 0.563 nan 8.270 nan 0.000 0.447 126 A N 1.317 124.127 122.820 -0.016 0.000 2.565 126 A HA 0.293 4.827 4.320 0.357 0.000 0.237 126 A C 1.352 178.928 177.584 -0.014 0.000 1.053 126 A CA 0.890 52.919 52.037 -0.013 0.000 0.755 126 A CB -0.317 18.679 19.000 -0.007 0.000 0.980 126 A HN 0.951 nan 8.150 nan 0.000 0.506 127 G N 1.917 110.706 108.800 -0.018 0.000 2.199 127 G HA2 -0.227 3.948 3.960 0.357 0.000 0.254 127 G HA3 -0.227 3.948 3.960 0.357 0.000 0.254 127 G C 0.495 175.394 174.900 -0.001 0.000 0.982 127 G CA 0.548 45.638 45.100 -0.017 0.000 0.632 127 G HN 1.276 nan 8.290 nan 0.000 0.529 128 T N 2.345 116.906 114.554 0.012 0.000 2.902 128 T HA 0.481 5.046 4.350 0.357 0.000 0.301 128 T C 0.377 175.120 174.700 0.071 0.000 1.012 128 T CA 0.417 62.545 62.100 0.048 0.000 1.151 128 T CB 1.070 69.987 68.868 0.083 0.000 0.946 128 T HN 0.260 nan 8.240 nan 0.000 0.542 129 I N 4.029 124.633 120.570 0.056 0.000 2.436 129 I HA 0.347 4.732 4.170 0.357 0.000 0.289 129 I C 0.136 176.272 176.117 0.031 0.000 1.010 129 I CA -0.800 60.528 61.300 0.046 0.000 1.098 129 I CB 1.546 39.555 38.000 0.015 0.000 1.266 129 I HN 0.489 nan 8.210 nan 0.000 0.434 130 L N 4.464 125.692 121.223 0.008 0.000 2.371 130 L HA 0.461 5.016 4.340 0.357 0.000 0.272 130 L C 1.021 177.869 176.870 -0.037 0.000 1.124 130 L CA -0.513 54.297 54.840 -0.049 0.000 0.816 130 L CB 1.152 43.124 42.059 -0.145 0.000 1.129 130 L HN 0.712 nan 8.230 nan 0.000 0.448 131 A N 2.821 125.618 122.820 -0.038 0.000 2.507 131 A HA -0.023 4.511 4.320 0.357 0.000 0.235 131 A C 0.276 177.837 177.584 -0.038 0.000 1.070 131 A CA -0.186 51.834 52.037 -0.029 0.000 0.768 131 A CB -0.152 18.833 19.000 -0.026 0.000 1.011 131 A HN 0.822 nan 8.150 nan 0.000 0.502 132 N N 0.600 119.283 118.700 -0.028 0.000 2.353 132 N HA -0.061 4.893 4.740 0.357 0.000 0.248 132 N C 0.578 176.065 175.510 -0.040 0.000 1.240 132 N CA 1.548 54.577 53.050 -0.036 0.000 0.862 132 N CB -0.055 38.413 38.487 -0.032 0.000 1.086 132 N HN 0.770 nan 8.380 nan 0.000 0.453 133 N N 0.057 118.727 118.700 -0.050 0.000 2.776 133 N HA -0.213 4.742 4.740 0.357 0.000 0.250 133 N C -1.329 174.142 175.510 -0.064 0.000 1.112 133 N CA 0.947 53.966 53.050 -0.052 0.000 0.733 133 N CB -1.258 37.216 38.487 -0.021 0.000 1.097 133 N HN 0.439 nan 8.380 nan 0.000 0.558 134 S N 0.953 116.600 115.700 -0.089 0.000 2.576 134 S HA 0.322 5.006 4.470 0.357 0.000 0.276 134 S C -2.277 172.241 174.600 -0.135 0.000 1.339 134 S CA -0.649 57.492 58.200 -0.099 0.000 1.039 134 S CB 1.081 64.204 63.200 -0.129 0.000 0.902 134 S HN 0.177 nan 8.310 nan 0.000 0.516 135 P HA 0.370 nan 4.420 nan 0.000 0.282 135 P C -1.028 176.230 177.300 -0.069 0.000 1.262 135 P CA -0.254 62.818 63.100 -0.046 0.000 0.773 135 P CB 0.088 31.896 31.700 0.179 0.000 0.879 136 c N 3.528 121.971 118.600 -0.262 0.000 3.090 136 c HA 0.546 5.330 4.570 0.357 0.000 0.305 136 c C -0.882 173.047 174.090 -0.270 0.000 1.292 136 c CA -0.483 55.771 56.329 -0.125 0.000 1.482 136 c CB 1.420 43.793 42.510 -0.227 0.000 1.897 136 c HN 0.496 nan 8.230 nan 0.000 0.469 137 Y N 0.872 121.181 120.300 0.015 0.000 2.376 137 Y HA 0.636 5.398 4.550 0.354 0.000 0.340 137 Y C 0.181 175.970 175.900 -0.185 0.000 0.965 137 Y CA -0.497 57.561 58.100 -0.070 0.000 1.078 137 Y CB 1.264 39.630 38.460 -0.157 0.000 1.193 137 Y HN 0.637 nan 8.280 nan 0.000 0.452 138 I N 3.582 124.152 120.570 0.000 0.000 2.472 138 I HA 0.430 4.815 4.170 0.357 0.000 0.290 138 I C -0.303 175.756 176.117 -0.098 0.000 1.016 138 I CA -0.056 61.229 61.300 -0.026 0.000 1.348 138 I CB 0.854 38.920 38.000 0.110 0.000 1.417 138 I HN 0.791 nan 8.210 nan 0.000 0.521 139 T N 2.778 117.229 114.554 -0.172 0.000 2.907 139 T HA 0.925 5.490 4.350 0.357 0.000 0.292 139 T C -0.381 174.204 174.700 -0.193 0.000 1.043 139 T CA -0.497 61.444 62.100 -0.265 0.000 1.003 139 T CB 1.909 70.488 68.868 -0.481 0.000 1.084 139 T HN 1.045 nan 8.240 nan 0.000 0.483 140 G N -0.071 108.555 108.800 -0.291 0.000 2.313 140 G HA2 0.349 4.523 3.960 0.357 0.000 0.296 140 G HA3 0.349 4.523 3.960 0.357 0.000 0.296 140 G C -1.067 173.629 174.900 -0.340 0.000 1.356 140 G CA -0.843 44.110 45.100 -0.245 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.552 141 W N 0.997 122.246 121.300 -0.085 0.000 3.239 141 W HA 0.360 5.108 4.660 0.147 0.000 0.368 141 W C 1.232 177.675 176.519 -0.125 0.000 1.154 141 W CA -0.048 57.170 57.345 -0.211 0.000 1.860 141 W CB 0.720 29.861 29.460 -0.532 0.000 1.094 141 W HN 0.823 nan 8.180 nan 0.000 0.643 142 G N 1.173 110.081 108.800 0.179 0.000 2.712 142 G HA2 0.256 4.431 3.960 0.357 0.000 0.258 142 G HA3 0.256 4.431 3.960 0.357 0.000 0.258 142 G C 0.120 175.092 174.900 0.120 0.000 1.241 142 G CA -0.645 44.563 45.100 0.179 0.000 0.923 142 G HN -0.059 nan 8.290 nan 0.000 0.548 143 L N -0.268 121.024 121.223 0.116 0.000 2.543 143 L HA 0.051 4.606 4.340 0.357 0.000 0.285 143 L C 2.014 178.926 176.870 0.070 0.000 1.236 143 L CA 0.483 55.377 54.840 0.089 0.000 0.871 143 L CB 0.509 42.618 42.059 0.084 0.000 1.121 143 L HN 0.782 nan 8.230 nan 0.000 0.501 144 T N -0.879 113.711 114.554 0.059 0.000 3.107 144 T HA 0.218 4.782 4.350 0.357 0.000 0.249 144 T C 0.782 175.509 174.700 0.045 0.000 1.096 144 T CA -0.054 62.075 62.100 0.049 0.000 1.012 144 T CB 0.258 69.152 68.868 0.044 0.000 0.977 144 T HN 0.599 nan 8.240 nan 0.000 0.527 148 N N 0.383 119.110 118.700 0.044 0.000 2.714 148 N HA -0.160 4.795 4.740 0.357 0.000 0.250 148 N C 0.582 176.118 175.510 0.042 0.000 1.117 148 N CA 1.502 54.577 53.050 0.042 0.000 0.719 148 N CB -0.894 37.613 38.487 0.034 0.000 1.081 148 N HN 0.925 nan 8.380 nan 0.000 0.557 149 G N -0.253 108.576 108.800 0.048 0.000 2.882 149 G HA2 0.517 4.692 3.960 0.357 0.000 0.164 149 G HA3 0.517 4.692 3.960 0.357 0.000 0.164 149 G C 0.043 174.976 174.900 0.055 0.000 1.429 149 G CA 0.023 45.152 45.100 0.047 0.000 1.059 149 G HN 0.339 nan 8.290 nan 0.000 0.581 150 Q N -1.128 118.705 119.800 0.056 0.000 2.433 150 Q HA 0.619 5.174 4.340 0.357 0.000 0.279 150 Q C -0.842 175.201 176.000 0.072 0.000 1.105 150 Q CA -0.918 54.922 55.803 0.062 0.000 0.815 150 Q CB 1.850 30.619 28.738 0.051 0.000 1.403 150 Q HN 0.358 nan 8.270 nan 0.000 0.435 151 L N 1.494 122.767 121.223 0.082 0.000 2.506 151 L HA 0.254 4.808 4.340 0.357 0.000 0.281 151 L C 0.516 177.431 176.870 0.076 0.000 1.228 151 L CA -0.151 54.743 54.840 0.090 0.000 0.850 151 L CB 0.247 42.359 42.059 0.088 0.000 1.110 151 L HN 0.860 nan 8.230 nan 0.000 0.496 152 A N 2.632 125.506 122.820 0.091 0.000 2.425 152 A HA 0.119 4.653 4.320 0.357 0.000 0.242 152 A C 0.840 178.501 177.584 0.129 0.000 1.077 152 A CA -0.096 51.996 52.037 0.092 0.000 0.781 152 A CB 0.471 19.512 19.000 0.069 0.000 1.020 152 A HN 0.908 nan 8.150 nan 0.000 0.494 153 Q N -0.297 119.562 119.800 0.098 0.000 2.163 153 Q HA 0.004 4.558 4.340 0.357 0.000 0.198 153 Q C 0.511 176.597 176.000 0.144 0.000 0.954 153 Q CA 1.433 57.290 55.803 0.090 0.000 0.851 153 Q CB -0.005 28.764 28.738 0.052 0.000 0.928 153 Q HN 0.942 nan 8.270 nan 0.000 0.459 154 T N -1.491 113.115 114.554 0.086 0.000 2.888 154 T HA 0.449 5.014 4.350 0.357 0.000 0.284 154 T C -0.301 174.256 174.700 -0.238 0.000 1.017 154 T CA -0.948 61.103 62.100 -0.082 0.000 1.022 154 T CB 1.643 70.432 68.868 -0.132 0.000 1.013 154 T HN -0.005 nan 8.240 nan 0.000 0.465 155 L N 2.702 123.577 121.223 -0.579 0.000 2.540 155 L HA 0.214 4.768 4.340 0.357 0.000 0.276 155 L C 0.060 176.680 176.870 -0.417 0.000 1.212 155 L CA 0.798 55.096 54.840 -0.903 0.000 0.893 155 L CB -0.063 41.526 42.059 -0.783 0.000 1.138 155 L HN 0.635 nan 8.230 nan 0.000 0.491 156 Q N 4.634 124.209 119.800 -0.374 0.000 2.257 156 Q HA 0.440 4.994 4.340 0.357 0.000 0.262 156 Q C -1.020 174.903 176.000 -0.129 0.000 0.997 156 Q CA -0.555 55.153 55.803 -0.158 0.000 0.873 156 Q CB 1.986 30.665 28.738 -0.098 0.000 1.312 156 Q HN 0.753 nan 8.270 nan 0.000 0.450 157 Q N -0.711 119.081 119.800 -0.014 0.000 2.397 157 Q HA 0.881 5.436 4.340 0.357 0.000 0.275 157 Q C -1.654 174.449 176.000 0.171 0.000 1.090 157 Q CA -1.129 54.698 55.803 0.039 0.000 0.809 157 Q CB 2.275 31.057 28.738 0.073 0.000 1.362 157 Q HN 0.529 nan 8.270 nan 0.000 0.431 158 A N 1.822 124.782 122.820 0.234 0.000 2.449 158 A HA 0.483 5.018 4.320 0.357 0.000 0.302 158 A C -2.101 175.610 177.584 0.212 0.000 1.048 158 A CA -0.667 51.513 52.037 0.239 0.000 0.708 158 A CB 1.319 20.394 19.000 0.126 0.000 1.274 158 A HN 0.727 nan 8.150 nan 0.000 0.410 159 Y N 2.813 123.082 120.300 -0.050 0.000 2.436 159 Y HA 0.561 5.325 4.550 0.356 0.000 0.343 159 Y C -0.772 175.015 175.900 -0.188 0.000 1.008 159 Y CA -0.300 57.558 58.100 -0.404 0.000 1.241 159 Y CB 0.367 38.616 38.460 -0.351 0.000 1.153 159 Y HN 0.479 nan 8.280 nan 0.000 0.521 160 L N 10.276 131.149 121.223 -0.582 0.000 2.401 160 L HA 0.393 4.948 4.340 0.357 0.000 0.263 160 L C -2.459 174.115 176.870 -0.494 0.000 1.004 160 L CA -2.079 52.537 54.840 -0.374 0.000 0.881 160 L CB 1.535 43.511 42.059 -0.139 0.000 1.219 160 L HN 0.514 nan 8.230 nan 0.000 0.441 161 P HA 0.134 nan 4.420 nan 0.000 0.274 161 P C -0.044 177.134 177.300 -0.204 0.000 1.237 161 P CA -0.209 62.653 63.100 -0.397 0.000 0.793 161 P CB 0.822 32.350 31.700 -0.287 0.000 0.977 162 T N -1.435 113.016 114.554 -0.170 0.000 2.898 162 T HA 0.285 4.850 4.350 0.357 0.000 0.301 162 T C 0.098 174.764 174.700 -0.057 0.000 1.049 162 T CA -0.434 61.602 62.100 -0.106 0.000 1.095 162 T CB 0.044 68.846 68.868 -0.111 0.000 0.976 162 T HN 0.162 nan 8.240 nan 0.000 0.539 163 V N 3.800 123.701 119.914 -0.022 0.000 2.376 163 V HA 0.315 4.650 4.120 0.357 0.000 0.287 163 V C 0.048 176.120 176.094 -0.035 0.000 1.015 163 V CA -1.105 61.176 62.300 -0.032 0.000 0.834 163 V CB 0.982 32.806 31.823 0.002 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.895 123.266 120.400 -0.048 0.000 2.363 164 D HA -0.065 4.790 4.640 0.357 0.000 0.240 164 D C 1.088 177.394 176.300 0.010 0.000 1.236 164 D CA -0.188 53.810 54.000 -0.002 0.000 0.927 164 D CB 0.683 41.484 40.800 0.002 0.000 1.150 164 D HN 0.449 nan 8.370 nan 0.000 0.458 165 Y N 0.945 121.220 120.300 -0.040 0.000 2.151 165 Y HA -0.224 4.540 4.550 0.356 0.000 0.284 165 Y C 2.455 178.333 175.900 -0.037 0.000 1.166 165 Y CA 2.739 60.822 58.100 -0.028 0.000 1.163 165 Y CB -0.679 37.772 38.460 -0.016 0.000 0.974 165 Y HN 0.495 nan 8.280 nan 0.000 0.511 166 A N 0.176 122.962 122.820 -0.057 0.000 1.940 166 A HA -0.184 4.351 4.320 0.357 0.000 0.219 166 A C 2.290 179.733 177.584 -0.236 0.000 1.176 166 A CA 2.149 54.098 52.037 -0.147 0.000 0.631 166 A CB -1.046 17.939 19.000 -0.025 0.000 0.814 166 A HN 0.595 nan 8.150 nan 0.000 0.446 167 I N -1.645 118.774 120.570 -0.251 0.000 2.339 167 I HA -0.186 4.199 4.170 0.357 0.000 0.245 167 I C 2.581 178.372 176.117 -0.544 0.000 1.096 167 I CA 0.817 61.871 61.300 -0.409 0.000 1.408 167 I CB -0.406 37.323 38.000 -0.452 0.000 1.092 167 I HN 0.477 nan 8.210 nan 0.000 0.423 168 c N 1.087 119.464 118.600 -0.372 0.000 2.422 168 c HA -0.067 4.717 4.570 0.357 0.000 0.279 168 c C 2.277 176.349 174.090 -0.030 0.000 1.305 168 c CA 1.143 57.384 56.329 -0.147 0.000 1.757 168 c CB -1.098 41.413 42.510 0.001 0.000 1.962 168 c HN 0.559 nan 8.230 nan 0.000 0.499 169 S N 0.558 116.096 115.700 -0.269 0.000 3.965 169 S HA 0.237 4.922 4.470 0.357 0.000 0.195 169 S C 1.036 175.560 174.600 -0.127 0.000 1.449 169 S CA 0.654 58.708 58.200 -0.243 0.000 0.965 169 S CB -0.207 62.583 63.200 -0.684 0.000 1.459 169 S HN 0.966 nan 8.310 nan 0.000 0.476 170 S N 0.293 116.034 115.700 0.068 0.000 2.553 170 S HA -0.355 4.329 4.470 0.357 0.000 0.320 170 S C 0.712 175.237 174.600 -0.125 0.000 1.171 170 S CA 1.761 59.946 58.200 -0.026 0.000 1.125 170 S CB -1.437 61.739 63.200 -0.039 0.000 0.644 170 S HN 0.778 nan 8.310 nan 0.000 0.503 171 Y N -0.865 119.379 120.300 -0.093 0.000 3.115 171 Y HA 0.467 5.230 4.550 0.356 0.000 0.252 171 Y C 1.916 177.708 175.900 -0.181 0.000 0.907 171 Y CA 0.004 58.022 58.100 -0.137 0.000 1.261 171 Y CB -0.680 37.771 38.460 -0.015 0.000 1.128 171 Y HN 0.197 nan 8.280 nan 0.000 0.541 172 W N 0.325 121.739 121.300 0.189 0.000 3.211 172 W HA 0.342 5.217 4.660 0.359 0.000 0.292 172 W C 1.213 177.777 176.519 0.075 0.000 1.268 172 W CA 0.737 58.155 57.345 0.122 0.000 1.702 172 W CB -0.187 29.360 29.460 0.146 0.000 1.092 172 W HN 0.658 nan 8.180 nan 0.000 0.643 173 G N 1.185 110.125 108.800 0.234 0.000 2.574 173 G HA2 -0.413 3.762 3.960 0.357 0.000 0.282 173 G HA3 -0.413 3.762 3.960 0.357 0.000 0.282 173 G C 0.955 175.934 174.900 0.132 0.000 1.257 173 G CA 0.824 46.004 45.100 0.133 0.000 0.956 173 G HN 0.367 nan 8.290 nan 0.000 0.560 174 S N -0.647 115.118 115.700 0.108 0.000 2.720 174 S HA 0.160 4.844 4.470 0.357 0.000 0.222 174 S C 1.870 176.544 174.600 0.124 0.000 0.958 174 S CA 1.540 59.802 58.200 0.104 0.000 0.943 174 S CB 0.025 63.271 63.200 0.078 0.000 0.779 174 S HN 0.849 nan 8.310 nan 0.000 0.526 175 T N 1.762 116.423 114.554 0.178 0.000 2.821 175 T HA 0.022 4.587 4.350 0.357 0.000 0.267 175 T C 0.913 175.702 174.700 0.148 0.000 1.046 175 T CA 0.814 63.017 62.100 0.172 0.000 1.139 175 T CB -0.203 68.872 68.868 0.345 0.000 0.871 175 T HN 0.400 nan 8.240 nan 0.000 0.454 176 V N 1.909 121.930 119.914 0.178 0.000 2.834 176 V HA 0.379 4.713 4.120 0.357 0.000 0.301 176 V C -0.468 175.754 176.094 0.212 0.000 1.066 176 V CA -0.399 61.983 62.300 0.137 0.000 1.052 176 V CB 1.062 32.936 31.823 0.086 0.000 1.021 176 V HN 0.129 nan 8.190 nan 0.000 0.480 177 K N 3.720 124.235 120.400 0.192 0.000 2.400 177 K HA 0.358 4.892 4.320 0.357 0.000 0.246 177 K C 0.380 177.039 176.600 0.099 0.000 0.995 177 K CA -0.812 55.576 56.287 0.169 0.000 0.840 177 K CB 1.121 33.632 32.500 0.018 0.000 1.293 177 K HN 0.600 nan 8.250 nan 0.000 0.445 178 N N 0.459 119.059 118.700 -0.165 0.000 2.520 178 N HA -0.126 4.828 4.740 0.357 0.000 0.185 178 N C 0.799 176.228 175.510 -0.136 0.000 1.068 178 N CA 1.093 53.950 53.050 -0.323 0.000 0.911 178 N CB 0.126 38.295 38.487 -0.530 0.000 0.961 178 N HN 0.527 nan 8.380 nan 0.000 0.446 179 S N -1.275 114.369 115.700 -0.094 0.000 2.701 179 S HA 0.191 4.875 4.470 0.357 0.000 0.220 179 S C 0.469 175.091 174.600 0.036 0.000 0.954 179 S CA -0.184 57.983 58.200 -0.055 0.000 0.936 179 S CB -0.278 62.858 63.200 -0.107 0.000 0.777 179 S HN 0.152 nan 8.310 nan 0.000 0.518 180 M N 0.875 120.494 119.600 0.032 0.000 2.662 180 M HA 0.555 5.249 4.480 0.357 0.000 0.310 180 M C -1.301 175.037 176.300 0.064 0.000 1.204 180 M CA -0.816 54.511 55.300 0.045 0.000 0.891 180 M CB 2.503 35.104 32.600 0.001 0.000 1.732 180 M HN -0.132 nan 8.290 nan 0.000 0.467 181 V N 0.695 120.660 119.914 0.085 0.000 2.555 181 V HA 0.438 4.773 4.120 0.357 0.000 0.302 181 V C -0.819 175.360 176.094 0.141 0.000 1.038 181 V CA -0.765 61.589 62.300 0.089 0.000 0.887 181 V CB 1.773 33.623 31.823 0.045 0.000 0.991 181 V HN 0.952 nan 8.190 nan 0.000 0.434 182 c N 3.763 122.423 118.600 0.100 0.000 2.376 182 c HA 0.953 5.738 4.570 0.357 0.000 0.335 182 c C 0.477 174.650 174.090 0.139 0.000 1.229 182 c CA -0.494 55.913 56.329 0.130 0.000 1.867 182 c CB 0.556 43.132 42.510 0.110 0.000 2.319 182 c HN 1.053 nan 8.230 nan 0.000 0.515 183 A N 2.267 125.225 122.820 0.230 0.000 2.520 183 A HA 0.907 5.442 4.320 0.357 0.000 0.298 183 A C 0.073 177.739 177.584 0.136 0.000 1.051 183 A CA 0.490 52.594 52.037 0.111 0.000 0.690 183 A CB 0.924 19.908 19.000 -0.028 0.000 1.281 183 A HN 2.393 nan 8.150 nan 0.000 0.402 184 G N 0.961 109.789 108.800 0.047 0.000 2.662 184 G HA2 0.426 4.600 3.960 0.357 0.000 0.236 184 G HA3 0.426 4.600 3.960 0.357 0.000 0.236 184 G C 1.426 176.381 174.900 0.091 0.000 1.212 184 G CA 1.424 46.554 45.100 0.049 0.000 0.968 184 G HN 2.853 nan 8.290 nan 0.000 0.576 185 G N -0.178 108.678 108.800 0.094 0.000 2.136 185 G HA2 -0.040 4.135 3.960 0.357 0.000 0.242 185 G HA3 -0.040 4.135 3.960 0.357 0.000 0.242 185 G C 0.819 175.734 174.900 0.026 0.000 0.989 185 G CA 1.497 46.641 45.100 0.073 0.000 0.682 185 G HN 2.243 nan 8.290 nan 0.000 0.522 186 D N -0.004 120.414 120.400 0.030 0.000 2.349 186 D HA 0.337 5.192 4.640 0.357 0.000 0.224 186 D C 1.754 178.056 176.300 0.004 0.000 1.029 186 D CA 0.728 54.739 54.000 0.019 0.000 0.879 186 D CB -0.636 40.183 40.800 0.033 0.000 0.906 186 D HN 1.638 nan 8.370 nan 0.000 0.528 187 G N 0.898 109.697 108.800 -0.002 0.000 2.132 187 G HA2 -0.335 3.840 3.960 0.357 0.000 0.228 187 G HA3 -0.335 3.840 3.960 0.357 0.000 0.228 187 G C 0.071 174.976 174.900 0.008 0.000 1.000 187 G CA -0.144 44.951 45.100 -0.009 0.000 0.693 187 G HN 0.458 nan 8.290 nan 0.000 0.515 188 R N -0.117 120.411 120.500 0.046 0.000 2.465 188 R HA 0.234 4.789 4.340 0.357 0.000 0.273 188 R C 0.543 176.877 176.300 0.056 0.000 0.952 188 R CA 1.563 57.697 56.100 0.056 0.000 1.103 188 R CB 0.216 30.556 30.300 0.067 0.000 0.861 188 R HN 0.604 nan 8.270 nan 0.000 0.425 189 S N 0.103 115.840 115.700 0.061 0.000 2.586 189 S HA 0.420 5.105 4.470 0.357 0.000 0.277 189 S C -0.386 174.252 174.600 0.063 0.000 1.131 189 S CA -0.309 57.930 58.200 0.064 0.000 0.848 189 S CB 1.295 64.529 63.200 0.056 0.000 1.091 189 S HN 0.777 nan 8.310 nan 0.000 0.453 190 G N 0.785 109.618 108.800 0.055 0.000 2.699 190 G HA2 0.501 4.676 3.960 0.357 0.000 0.246 190 G HA3 0.501 4.676 3.960 0.357 0.000 0.246 190 G C 0.076 174.999 174.900 0.040 0.000 1.219 190 G CA 0.267 45.388 45.100 0.035 0.000 0.866 190 G HN 1.023 nan 8.290 nan 0.000 0.572 191 c N -1.190 117.443 118.600 0.055 0.000 3.336 191 c HA 0.538 5.323 4.570 0.357 0.000 0.339 191 c C -0.600 173.547 174.090 0.096 0.000 1.468 191 c CA -0.709 55.663 56.329 0.072 0.000 1.287 191 c CB 1.052 43.605 42.510 0.072 0.000 1.682 191 c HN 0.821 nan 8.230 nan 0.000 0.451 192 Q N 0.653 120.517 119.800 0.106 0.000 2.315 192 Q HA 0.426 4.980 4.340 0.357 0.000 0.289 192 Q C 1.009 177.110 176.000 0.168 0.000 1.044 192 Q CA 2.040 57.922 55.803 0.132 0.000 0.920 192 Q CB 0.281 29.091 28.738 0.120 0.000 1.214 192 Q HN 1.494 nan 8.270 nan 0.000 0.392 193 G N 2.273 111.193 108.800 0.201 0.000 2.217 193 G HA2 -0.246 3.929 3.960 0.357 0.000 0.246 193 G HA3 -0.246 3.929 3.960 0.357 0.000 0.246 193 G C 0.467 175.573 174.900 0.342 0.000 0.990 193 G CA 0.208 45.482 45.100 0.290 0.000 0.627 193 G HN 0.644 nan 8.290 nan 0.000 0.522 194 D N 0.868 121.399 120.400 0.217 0.000 2.333 194 D HA 0.173 5.028 4.640 0.357 0.000 0.208 194 D C 1.445 177.818 176.300 0.122 0.000 0.984 194 D CA 0.727 54.831 54.000 0.173 0.000 0.873 194 D CB 0.058 40.920 40.800 0.103 0.000 0.935 194 D HN 0.371 nan 8.370 nan 0.000 0.521 195 S N -0.480 115.284 115.700 0.108 0.000 2.561 195 S HA 0.265 4.950 4.470 0.357 0.000 0.294 195 S C 1.591 176.177 174.600 -0.023 0.000 1.294 195 S CA 0.883 59.114 58.200 0.052 0.000 1.055 195 S CB 0.899 64.175 63.200 0.127 0.000 0.819 195 S HN 0.483 nan 8.310 nan 0.000 0.503 196 G N 1.863 110.621 108.800 -0.071 0.000 2.284 196 G HA2 -0.203 3.972 3.960 0.357 0.000 0.247 196 G HA3 -0.203 3.972 3.960 0.357 0.000 0.247 196 G C 0.451 175.351 174.900 0.001 0.000 1.012 196 G CA 0.088 45.142 45.100 -0.077 0.000 0.618 196 G HN 1.136 nan 8.290 nan 0.000 0.521 197 G N 0.929 109.755 108.800 0.043 0.000 2.588 197 G HA2 0.636 4.810 3.960 0.357 0.000 0.281 197 G HA3 0.636 4.810 3.960 0.357 0.000 0.281 197 G C -2.043 172.860 174.900 0.005 0.000 1.236 197 G CA -0.301 44.827 45.100 0.047 0.000 0.969 197 G HN 0.374 nan 8.290 nan 0.000 0.504 198 P HA 0.273 nan 4.420 nan 0.000 0.281 198 P C -1.020 176.055 177.300 -0.375 0.000 1.249 198 P CA -0.515 62.401 63.100 -0.307 0.000 0.810 198 P CB 1.856 33.169 31.700 -0.644 0.000 1.008 199 L N 3.972 124.952 121.223 -0.404 0.000 2.298 199 L HA 0.357 4.912 4.340 0.357 0.000 0.284 199 L C -0.253 176.399 176.870 -0.363 0.000 1.013 199 L CA -0.382 54.154 54.840 -0.508 0.000 0.824 199 L CB 0.114 41.609 42.059 -0.939 0.000 1.221 199 L HN 0.349 nan 8.230 nan 0.000 0.418 200 H N 4.467 123.458 119.070 -0.133 0.000 2.552 200 H HA 0.410 5.177 4.556 0.351 0.000 0.311 200 H C -0.843 174.644 175.328 0.266 0.000 1.071 200 H CA -0.541 55.559 56.048 0.085 0.000 1.307 200 H CB 1.161 30.893 29.762 -0.050 0.000 1.416 200 H HN 0.582 nan 8.280 nan 0.000 0.464 201 c N 4.057 122.904 118.600 0.412 0.000 2.498 201 c HA 0.216 5.000 4.570 0.357 0.000 0.316 201 c C 0.207 174.364 174.090 0.112 0.000 1.209 201 c CA -0.923 55.510 56.329 0.174 0.000 1.518 201 c CB 1.337 43.704 42.510 -0.239 0.000 2.147 201 c HN 0.626 nan 8.230 nan 0.000 0.483 202 L N 4.231 125.390 121.223 -0.107 0.000 2.278 202 L HA 0.699 5.254 4.340 0.357 0.000 0.287 202 L C -0.568 176.188 176.870 -0.190 0.000 1.072 202 L CA 0.508 55.095 54.840 -0.421 0.000 0.819 202 L CB 0.506 42.233 42.059 -0.554 0.000 1.176 202 L HN 0.566 nan 8.230 nan 0.000 0.435 203 V N 5.324 125.165 119.914 -0.120 0.000 2.623 203 V HA 0.397 4.731 4.120 0.357 0.000 0.304 203 V C -0.066 176.009 176.094 -0.032 0.000 1.054 203 V CA -1.017 61.253 62.300 -0.050 0.000 0.882 203 V CB 1.667 33.504 31.823 0.022 0.000 1.002 203 V HN 0.776 nan 8.190 nan 0.000 0.424 204 N N 3.695 122.376 118.700 -0.031 0.000 2.716 204 N HA -0.233 4.722 4.740 0.357 0.000 0.250 204 N C 1.227 176.719 175.510 -0.029 0.000 1.033 204 N CA 1.643 54.681 53.050 -0.021 0.000 0.727 204 N CB -0.881 37.605 38.487 -0.003 0.000 0.950 204 N HN 1.640 nan 8.380 nan 0.000 0.541 205 G N -1.874 106.891 108.800 -0.058 0.000 2.179 205 G HA2 -0.315 3.860 3.960 0.357 0.000 0.260 205 G HA3 -0.315 3.860 3.960 0.357 0.000 0.260 205 G C -0.184 174.671 174.900 -0.075 0.000 0.977 205 G CA 0.587 45.647 45.100 -0.065 0.000 0.641 205 G HN 0.450 nan 8.290 nan 0.000 0.533 206 Q N -0.758 119.001 119.800 -0.068 0.000 2.377 206 Q HA 0.586 5.140 4.340 0.357 0.000 0.271 206 Q C -0.891 175.088 176.000 -0.035 0.000 1.077 206 Q CA -0.824 54.971 55.803 -0.014 0.000 0.820 206 Q CB 1.515 30.280 28.738 0.044 0.000 1.347 206 Q HN 0.282 nan 8.270 nan 0.000 0.444 207 Y N 0.355 120.738 120.300 0.138 0.000 2.319 207 Y HA 0.477 5.245 4.550 0.363 0.000 0.328 207 Y C 0.383 176.417 175.900 0.223 0.000 1.133 207 Y CA 0.016 58.247 58.100 0.219 0.000 1.265 207 Y CB 1.241 39.882 38.460 0.301 0.000 1.218 207 Y HN 0.607 nan 8.280 nan 0.000 0.508 208 A N 2.028 125.101 122.820 0.421 0.000 2.469 208 A HA 0.725 5.259 4.320 0.357 0.000 0.299 208 A C -1.494 176.299 177.584 0.347 0.000 1.098 208 A CA -0.822 51.406 52.037 0.319 0.000 0.737 208 A CB 1.056 20.182 19.000 0.210 0.000 1.312 208 A HN 0.449 nan 8.150 nan 0.000 0.414 209 V N 3.171 123.187 119.914 0.171 0.000 2.356 209 V HA 0.159 4.494 4.120 0.357 0.000 0.258 209 V C 0.828 176.920 176.094 -0.002 0.000 1.065 209 V CA 0.064 62.398 62.300 0.056 0.000 0.935 209 V CB -0.462 31.358 31.823 -0.005 0.000 1.061 209 V HN 0.998 nan 8.190 nan 0.000 0.484 210 H N 3.106 122.141 119.070 -0.057 0.000 2.562 210 H HA 0.248 5.017 4.556 0.355 0.000 0.267 210 H C 1.103 176.382 175.328 -0.082 0.000 0.959 210 H CA 0.709 56.723 56.048 -0.056 0.000 1.204 210 H CB 1.332 31.051 29.762 -0.071 0.000 1.430 210 H HN 0.684 nan 8.280 nan 0.000 0.545 211 G N 0.438 109.211 108.800 -0.045 0.000 2.612 211 G HA2 0.447 4.621 3.960 0.357 0.000 0.298 211 G HA3 0.447 4.621 3.960 0.357 0.000 0.298 211 G C -1.349 173.582 174.900 0.052 0.000 1.336 211 G CA -0.357 44.731 45.100 -0.020 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.292 121.290 119.914 0.140 0.000 2.378 212 V HA 0.340 4.675 4.120 0.357 0.000 0.288 212 V C 0.461 176.644 176.094 0.149 0.000 1.016 212 V CA -0.660 61.700 62.300 0.099 0.000 0.840 212 V CB 1.309 33.124 31.823 -0.012 0.000 0.994 212 V HN 0.811 nan 8.190 nan 0.000 0.431 213 T N 3.537 118.185 114.554 0.156 0.000 2.871 213 T HA 0.064 4.628 4.350 0.357 0.000 0.296 213 T C 1.034 175.661 174.700 -0.122 0.000 0.998 213 T CA 0.866 62.897 62.100 -0.115 0.000 1.162 213 T CB 0.990 69.821 68.868 -0.061 0.000 0.947 213 T HN 0.838 nan 8.240 nan 0.000 0.536 214 S N 2.394 117.951 115.700 -0.238 0.000 2.891 214 S HA 0.450 5.134 4.470 0.357 0.000 0.247 214 S C -0.169 174.515 174.600 0.140 0.000 1.063 214 S CA -0.396 57.821 58.200 0.027 0.000 0.857 214 S CB 0.224 63.443 63.200 0.031 0.000 0.800 214 S HN 0.685 nan 8.310 nan 0.000 0.540 215 F N 0.080 119.904 119.950 -0.210 0.000 2.713 215 F HA 0.711 5.451 4.527 0.354 0.000 0.311 215 F C -0.127 175.585 175.800 -0.147 0.000 1.141 215 F CA -0.600 57.295 58.000 -0.174 0.000 0.939 215 F CB 1.186 40.072 39.000 -0.190 0.000 1.325 215 F HN 0.023 nan 8.300 nan 0.000 0.453 216 V N -0.151 119.905 119.914 0.237 0.000 5.043 216 V HA 0.567 4.902 4.120 0.357 0.000 0.147 216 V C 1.091 177.518 176.094 0.555 0.000 0.943 216 V CA -0.118 62.374 62.300 0.320 0.000 1.408 216 V CB 0.235 32.156 31.823 0.164 0.000 2.221 216 V HN 0.834 nan 8.190 nan 0.000 0.440 217 R N -0.550 120.035 120.500 0.141 0.000 2.225 217 R HA 0.485 5.039 4.340 0.357 0.000 0.194 217 R C 2.202 178.527 176.300 0.042 0.000 0.957 217 R CA 0.449 56.595 56.100 0.077 0.000 1.042 217 R CB 0.090 30.421 30.300 0.051 0.000 1.004 217 R HN 0.471 nan 8.270 nan 0.000 0.509 218 L N -0.039 121.196 121.223 0.019 0.000 2.093 218 L HA 0.031 4.586 4.340 0.357 0.000 0.208 218 L C 0.948 177.823 176.870 0.008 0.000 1.085 218 L CA 0.933 55.772 54.840 -0.002 0.000 0.755 218 L CB 0.028 42.066 42.059 -0.035 0.000 0.904 218 L HN 0.292 nan 8.230 nan 0.000 0.435 219 G N -3.425 105.388 108.800 0.022 0.000 2.356 219 G HA2 0.069 4.244 3.960 0.357 0.000 0.294 219 G HA3 0.069 4.244 3.960 0.357 0.000 0.294 219 G C -0.721 174.208 174.900 0.047 0.000 1.423 219 G CA -0.523 44.595 45.100 0.029 0.000 0.806 219 G HN -0.180 nan 8.290 nan 0.000 0.527 220 c N 0.182 118.811 118.600 0.049 0.000 2.511 220 c HA 0.511 5.296 4.570 0.357 0.000 0.300 220 c C 0.568 174.689 174.090 0.051 0.000 1.393 220 c CA 0.268 56.634 56.329 0.060 0.000 1.637 220 c CB -2.398 40.146 42.510 0.057 0.000 1.637 220 c HN 0.858 nan 8.230 nan 0.000 0.595 221 V N -0.442 119.462 119.914 -0.017 0.000 2.323 221 V HA -0.020 4.314 4.120 0.357 0.000 0.272 221 V C -0.036 176.002 176.094 -0.094 0.000 1.806 221 V CA -0.565 61.698 62.300 -0.062 0.000 0.734 221 V CB -0.453 31.316 31.823 -0.090 0.000 1.276 221 V HN 0.305 nan 8.190 nan 0.000 0.470 222 T N 6.182 120.674 114.554 -0.104 0.000 2.934 222 T HA 0.332 4.897 4.350 0.357 0.000 0.306 222 T C 1.004 175.557 174.700 -0.245 0.000 1.042 222 T CA 0.795 62.815 62.100 -0.133 0.000 1.145 222 T CB 0.166 68.966 68.868 -0.114 0.000 0.982 222 T HN 0.854 nan 8.240 nan 0.000 0.544 223 R N 0.241 120.552 120.500 -0.315 0.000 3.951 223 R HA -0.130 4.425 4.340 0.357 0.000 0.352 223 R C -0.434 175.559 176.300 -0.512 0.000 1.178 223 R CA 0.723 56.430 56.100 -0.655 0.000 0.949 223 R CB -0.849 28.877 30.300 -0.956 0.000 1.452 223 R HN 0.418 nan 8.270 nan 0.000 0.540 224 K N 0.543 120.760 120.400 -0.305 0.000 2.762 224 K HA 0.264 4.799 4.320 0.357 0.000 0.180 224 K C -2.432 174.265 176.600 0.161 0.000 1.067 224 K CA -1.717 54.365 56.287 -0.340 0.000 0.973 224 K CB 1.484 33.686 32.500 -0.495 0.000 1.290 224 K HN 0.035 nan 8.250 nan 0.000 0.604 225 P HA -0.028 nan 4.420 nan 0.000 0.268 225 P C -0.115 177.387 177.300 0.336 0.000 1.208 225 P CA 0.064 63.361 63.100 0.328 0.000 0.777 225 P CB 0.367 32.264 31.700 0.328 0.000 0.875 226 T N 0.996 115.634 114.554 0.140 0.000 2.940 226 T HA 0.188 4.753 4.350 0.357 0.000 0.309 226 T C 0.315 174.794 174.700 -0.369 0.000 1.056 226 T CA -0.022 62.000 62.100 -0.130 0.000 1.137 226 T CB 0.032 68.790 68.868 -0.185 0.000 0.976 226 T HN 0.109 nan 8.240 nan 0.000 0.547 227 V N 3.961 123.372 119.914 -0.837 0.000 2.459 227 V HA 0.601 4.935 4.120 0.357 0.000 0.295 227 V C -0.614 174.897 176.094 -0.971 0.000 1.029 227 V CA -0.794 60.934 62.300 -0.953 0.000 0.874 227 V CB 1.038 31.786 31.823 -1.792 0.000 0.985 227 V HN 0.754 nan 8.190 nan 0.000 0.438 228 F N 0.557 120.310 119.950 -0.328 0.000 2.563 228 F HA 0.497 5.230 4.527 0.344 0.000 0.316 228 F C 0.761 176.482 175.800 -0.132 0.000 1.076 228 F CA -0.798 57.091 58.000 -0.185 0.000 0.921 228 F CB 1.898 40.825 39.000 -0.121 0.000 1.209 228 F HN 0.326 nan 8.300 nan 0.000 0.462 229 T N 1.805 116.397 114.554 0.063 0.000 2.888 229 T HA 0.083 4.648 4.350 0.357 0.000 0.301 229 T C 0.210 174.975 174.700 0.108 0.000 1.001 229 T CA -0.272 61.851 62.100 0.037 0.000 1.147 229 T CB 0.230 69.038 68.868 -0.100 0.000 0.931 229 T HN 0.462 nan 8.240 nan 0.000 0.541 230 R N 3.622 124.217 120.500 0.158 0.000 2.248 230 R HA 0.209 4.763 4.340 0.357 0.000 0.337 230 R C 1.011 177.438 176.300 0.212 0.000 1.085 230 R CA -0.291 55.898 56.100 0.149 0.000 0.934 230 R CB -0.103 30.259 30.300 0.104 0.000 1.034 230 R HN 0.528 nan 8.270 nan 0.000 0.465 231 V N 3.018 123.013 119.914 0.135 0.000 2.380 231 V HA -0.297 4.037 4.120 0.357 0.000 0.251 231 V C 2.164 178.339 176.094 0.135 0.000 1.063 231 V CA 2.360 64.744 62.300 0.140 0.000 1.055 231 V CB -0.443 31.398 31.823 0.030 0.000 0.657 231 V HN 0.937 nan 8.190 nan 0.000 0.455 232 S N 0.694 116.417 115.700 0.039 0.000 2.507 232 S HA -0.000 4.684 4.470 0.357 0.000 0.235 232 S C 1.781 176.380 174.600 -0.002 0.000 0.988 232 S CA 0.992 59.192 58.200 0.001 0.000 0.944 232 S CB -0.305 62.875 63.200 -0.033 0.000 0.762 232 S HN 0.586 nan 8.310 nan 0.000 0.526 233 A N -0.245 122.566 122.820 -0.016 0.000 2.208 233 A HA 0.355 4.890 4.320 0.357 0.000 0.209 233 A C 0.973 178.317 177.584 -0.401 0.000 1.161 233 A CA 0.179 52.079 52.037 -0.227 0.000 0.782 233 A CB -0.412 18.378 19.000 -0.351 0.000 0.816 233 A HN 0.653 nan 8.150 nan 0.000 0.477 234 Y N -1.249 119.098 120.300 0.078 0.000 2.641 234 Y HA 0.253 5.023 4.550 0.366 0.000 0.248 234 Y C 1.491 177.508 175.900 0.196 0.000 1.170 234 Y CA -0.833 57.374 58.100 0.178 0.000 1.201 234 Y CB 0.408 38.984 38.460 0.194 0.000 1.232 234 Y HN 0.123 nan 8.280 nan 0.000 0.537 235 I N 0.120 120.797 120.570 0.177 0.000 2.163 235 I HA -0.303 4.082 4.170 0.357 0.000 0.243 235 I C 2.476 178.645 176.117 0.087 0.000 1.085 235 I CA 2.011 63.374 61.300 0.106 0.000 1.347 235 I CB -1.390 36.634 38.000 0.039 0.000 1.044 235 I HN 0.296 nan 8.210 nan 0.000 0.408 236 S N -0.022 115.733 115.700 0.091 0.000 2.368 236 S HA -0.258 4.426 4.470 0.357 0.000 0.225 236 S C 1.926 176.575 174.600 0.083 0.000 1.030 236 S CA 0.943 59.180 58.200 0.062 0.000 0.999 236 S CB -1.240 61.995 63.200 0.059 0.000 0.844 236 S HN 0.588 nan 8.310 nan 0.000 0.459 237 W N 2.395 123.713 121.300 0.029 0.000 2.335 237 W HA -0.032 4.836 4.660 0.348 0.000 0.311 237 W C 1.835 178.334 176.519 -0.034 0.000 1.213 237 W CA 1.415 58.775 57.345 0.026 0.000 1.274 237 W CB -0.531 29.036 29.460 0.179 0.000 1.148 237 W HN 0.263 nan 8.180 nan 0.000 0.498 238 I N 0.995 121.530 120.570 -0.059 0.000 2.163 238 I HA -0.404 3.980 4.170 0.357 0.000 0.243 238 I C 2.165 178.022 176.117 -0.433 0.000 1.085 238 I CA 1.730 62.821 61.300 -0.348 0.000 1.347 238 I CB -0.835 37.131 38.000 -0.057 0.000 1.044 238 I HN 0.051 nan 8.210 nan 0.000 0.408 239 N N 0.947 119.497 118.700 -0.251 0.000 2.166 239 N HA -0.148 4.807 4.740 0.357 0.000 0.186 239 N C 1.574 176.913 175.510 -0.286 0.000 1.019 239 N CA 1.146 54.052 53.050 -0.240 0.000 0.856 239 N CB -0.577 37.831 38.487 -0.132 0.000 0.993 239 N HN 0.343 nan 8.380 nan 0.000 0.426 240 N N 0.467 118.994 118.700 -0.288 0.000 2.142 240 N HA -0.065 4.890 4.740 0.357 0.000 0.186 240 N C 1.845 177.128 175.510 -0.378 0.000 1.023 240 N CA 0.488 53.375 53.050 -0.272 0.000 0.852 240 N CB -0.474 37.884 38.487 -0.216 0.000 0.998 240 N HN 0.032 nan 8.380 nan 0.000 0.424 241 V N 1.616 121.160 119.914 -0.616 0.000 2.295 241 V HA -0.156 4.179 4.120 0.357 0.000 0.246 241 V C 2.239 177.973 176.094 -0.600 0.000 1.049 241 V CA 1.201 63.107 62.300 -0.656 0.000 1.024 241 V CB -0.378 30.848 31.823 -0.996 0.000 0.648 241 V HN 0.218 nan 8.190 nan 0.000 0.447 242 I N 0.414 120.529 120.570 -0.760 0.000 2.226 242 I HA -0.219 4.166 4.170 0.357 0.000 0.245 242 I C 2.609 178.546 176.117 -0.301 0.000 1.100 242 I CA 1.440 62.272 61.300 -0.780 0.000 1.374 242 I CB -0.536 36.966 38.000 -0.830 0.000 1.057 242 I HN 0.286 nan 8.210 nan 0.000 0.413 243 A N -0.183 122.490 122.820 -0.245 0.000 1.969 243 A HA -0.150 4.385 4.320 0.357 0.000 0.218 243 A C 2.411 179.948 177.584 -0.078 0.000 1.169 243 A CA 1.930 53.892 52.037 -0.125 0.000 0.635 243 A CB -0.485 18.445 19.000 -0.117 0.000 0.810 243 A HN 0.387 nan 8.150 nan 0.000 0.445 244 S N -0.065 115.576 115.700 -0.099 0.000 2.496 244 S HA 0.062 4.747 4.470 0.357 0.000 0.224 244 S C 0.810 175.418 174.600 0.013 0.000 0.996 244 S CA -0.005 58.166 58.200 -0.048 0.000 0.927 244 S CB -0.099 63.059 63.200 -0.070 0.000 0.774 244 S HN 0.607 nan 8.310 nan 0.000 0.524 245 N N 0.000 118.739 118.700 0.066 0.000 1.763 245 N HA 0.000 4.954 4.740 0.357 0.000 0.220 245 N CA 0.000 53.169 53.050 0.197 0.000 0.885 245 N CB 0.000 38.715 38.487 0.381 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667