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 1tps_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 4.073 123.996 119.914 0.016 0.000 2.427 17 V HA 0.674 4.790 4.120 -0.005 0.000 0.286 17 V C 1.153 177.251 176.094 0.008 0.000 1.034 17 V CA 0.505 62.810 62.300 0.007 0.000 0.893 17 V CB 1.308 33.141 31.823 0.016 0.000 0.982 17 V HN 1.142 nan 8.190 nan 0.000 0.452 18 G N 3.578 112.376 108.800 -0.004 0.000 2.179 18 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.257 18 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.257 18 G C 0.483 175.389 174.900 0.009 0.000 1.010 18 G CA 0.275 45.370 45.100 -0.008 0.000 0.736 18 G HN 1.292 nan 8.290 nan 0.000 0.513 19 G N -0.795 108.007 108.800 0.002 0.000 2.606 19 G HA2 0.862 4.819 3.960 -0.005 0.000 0.262 19 G HA3 0.862 4.819 3.960 -0.005 0.000 0.262 19 G C -0.314 174.616 174.900 0.051 0.000 1.394 19 G CA -0.422 44.673 45.100 -0.008 0.000 1.044 19 G HN 1.264 nan 8.290 nan 0.000 0.553 20 Y N -3.230 117.053 120.300 -0.030 0.000 2.609 20 Y HA 0.683 5.234 4.550 0.001 0.000 0.342 20 Y C -0.101 175.774 175.900 -0.042 0.000 1.058 20 Y CA -1.398 56.684 58.100 -0.031 0.000 1.055 20 Y CB 0.620 39.065 38.460 -0.026 0.000 1.292 20 Y HN 0.398 nan 8.280 nan 0.000 0.476 21 T N 1.720 116.328 114.554 0.090 0.000 2.784 21 T HA 0.064 4.411 4.350 -0.005 0.000 0.291 21 T C 0.845 175.579 174.700 0.056 0.000 0.942 21 T CA -0.209 61.896 62.100 0.009 0.000 1.161 21 T CB 0.153 69.049 68.868 0.047 0.000 0.885 21 T HN 0.918 nan 8.240 nan 0.000 0.534 22 c N 2.750 121.286 118.600 -0.107 0.000 2.413 22 c HA 0.312 4.878 4.570 -0.005 0.000 0.276 22 c C 1.693 175.808 174.090 0.042 0.000 1.236 22 c CA 0.503 56.800 56.329 -0.053 0.000 1.735 22 c CB -1.615 40.789 42.510 -0.176 0.000 2.031 22 c HN 1.234 nan 8.230 nan 0.000 0.474 23 G N -0.776 108.029 108.800 0.008 0.000 2.885 23 G HA2 0.433 4.389 3.960 -0.005 0.000 0.685 23 G HA3 0.433 4.389 3.960 -0.005 0.000 0.685 23 G C -0.488 174.414 174.900 0.002 0.000 1.216 23 G CA -0.480 44.633 45.100 0.021 0.000 0.790 23 G HN 1.039 nan 8.290 nan 0.000 0.631 24 A N 2.466 125.295 122.820 0.016 0.000 2.561 24 A HA 0.454 4.771 4.320 -0.005 0.000 0.251 24 A C 1.510 179.100 177.584 0.010 0.000 1.062 24 A CA 1.178 53.228 52.037 0.021 0.000 0.761 24 A CB -0.196 18.823 19.000 0.032 0.000 0.986 24 A HN 2.037 nan 8.150 nan 0.000 0.510 25 N N 0.971 119.674 118.700 0.005 0.000 2.714 25 N HA -0.197 4.540 4.740 -0.005 0.000 0.250 25 N C 0.856 176.347 175.510 -0.030 0.000 1.117 25 N CA 1.644 54.688 53.050 -0.009 0.000 0.719 25 N CB -1.849 36.644 38.487 0.010 0.000 1.081 25 N HN 1.081 nan 8.380 nan 0.000 0.557 26 T N -3.955 110.572 114.554 -0.045 0.000 3.100 26 T HA 0.240 4.587 4.350 -0.005 0.000 0.253 26 T C 0.800 175.449 174.700 -0.086 0.000 1.118 26 T CA 0.376 62.454 62.100 -0.037 0.000 1.058 26 T CB 0.424 69.287 68.868 -0.009 0.000 0.953 26 T HN 0.039 nan 8.240 nan 0.000 0.515 27 V N 3.422 123.222 119.914 -0.189 0.000 2.384 27 V HA 0.293 4.409 4.120 -0.005 0.000 0.257 27 V C -1.612 174.186 176.094 -0.493 0.000 0.969 27 V CA -1.636 60.401 62.300 -0.439 0.000 0.910 27 V CB 1.206 32.743 31.823 -0.476 0.000 1.150 27 V HN 0.151 nan 8.190 nan 0.000 0.481 28 P HA -0.167 nan 4.420 nan 0.000 0.223 28 P C 1.005 178.264 177.300 -0.068 0.000 1.144 28 P CA 1.384 64.417 63.100 -0.112 0.000 0.783 28 P CB 0.075 31.782 31.700 0.012 0.000 0.771 29 Y N -1.355 118.972 120.300 0.046 0.000 2.466 29 Y HA 0.402 4.948 4.550 -0.007 0.000 0.272 29 Y C 1.162 177.102 175.900 0.067 0.000 1.169 29 Y CA -1.133 57.000 58.100 0.055 0.000 1.285 29 Y CB -1.273 37.215 38.460 0.046 0.000 1.078 29 Y HN -0.135 nan 8.280 nan 0.000 0.523 30 Q N 2.801 122.473 119.800 -0.213 0.000 2.296 30 Q HA 0.435 4.772 4.340 -0.005 0.000 0.262 30 Q C -0.467 175.619 176.000 0.144 0.000 0.981 30 Q CA -0.483 55.299 55.803 -0.035 0.000 0.905 30 Q CB 1.238 29.847 28.738 -0.215 0.000 1.186 30 Q HN 0.352 nan 8.270 nan 0.000 0.399 31 V N 0.865 120.903 119.914 0.206 0.000 3.046 31 V HA 0.848 4.965 4.120 -0.005 0.000 0.316 31 V C -0.708 175.536 176.094 0.251 0.000 1.104 31 V CA -0.767 61.650 62.300 0.196 0.000 1.006 31 V CB 2.055 33.938 31.823 0.100 0.000 1.058 31 V HN 0.717 nan 8.190 nan 0.000 0.440 32 S N 2.558 118.300 115.700 0.070 0.000 2.478 32 S HA 0.696 5.163 4.470 -0.005 0.000 0.312 32 S C -0.732 173.734 174.600 -0.224 0.000 1.094 32 S CA -0.747 57.422 58.200 -0.052 0.000 1.081 32 S CB 0.670 63.628 63.200 -0.403 0.000 1.007 32 S HN 0.790 nan 8.310 nan 0.000 0.475 33 L N 5.375 126.340 121.223 -0.429 0.000 2.276 33 L HA 0.513 4.850 4.340 -0.005 0.000 0.286 33 L C 0.626 177.028 176.870 -0.781 0.000 1.061 33 L CA -0.595 53.855 54.840 -0.650 0.000 0.807 33 L CB 0.870 42.351 42.059 -0.964 0.000 1.177 33 L HN 0.672 nan 8.230 nan 0.000 0.429 38 G N 0.583 109.261 108.800 -0.203 0.000 2.176 38 G HA2 -0.083 3.873 3.960 -0.005 0.000 0.232 38 G HA3 -0.083 3.873 3.960 -0.005 0.000 0.232 38 G C -0.185 174.775 174.900 0.099 0.000 0.986 38 G CA 0.674 45.755 45.100 -0.031 0.000 0.643 38 G HN 2.098 nan 8.290 nan 0.000 0.522 39 Y N -2.731 117.543 120.300 -0.043 0.000 2.687 39 Y HA 0.660 5.207 4.550 -0.006 0.000 0.338 39 Y C -0.569 175.331 175.900 -0.000 0.000 1.189 39 Y CA -1.340 56.737 58.100 -0.039 0.000 1.097 39 Y CB 0.084 38.519 38.460 -0.042 0.000 1.342 39 Y HN 0.501 nan 8.280 nan 0.000 0.461 40 H N 2.729 121.771 119.070 -0.046 0.000 2.803 40 H HA 0.383 4.936 4.556 -0.005 0.000 0.330 40 H C -0.097 175.253 175.328 0.037 0.000 1.057 40 H CA 0.339 56.286 56.048 -0.168 0.000 1.458 40 H CB 0.635 30.253 29.762 -0.240 0.000 1.470 40 H HN 0.671 nan 8.280 nan 0.000 0.560 41 F N 0.912 120.403 119.950 -0.766 0.000 2.876 41 F HA 0.441 4.965 4.527 -0.004 0.000 0.344 41 F C -0.565 174.977 175.800 -0.430 0.000 1.029 41 F CA -0.700 57.047 58.000 -0.421 0.000 1.154 41 F CB 0.058 38.931 39.000 -0.211 0.000 1.040 41 F HN 0.467 nan 8.300 nan 0.000 0.576 42 c N 0.620 118.536 118.600 -1.141 0.000 3.311 42 c HA 0.784 5.351 4.570 -0.005 0.000 0.325 42 c C 0.632 174.522 174.090 -0.334 0.000 1.352 42 c CA -0.506 55.494 56.329 -0.548 0.000 1.308 42 c CB 1.175 43.408 42.510 -0.463 0.000 1.619 42 c HN 0.702 nan 8.230 nan 0.000 0.469 43 G N -0.133 108.668 108.800 0.002 0.000 2.613 43 G HA2 0.851 4.808 3.960 -0.005 0.000 0.303 43 G HA3 0.851 4.808 3.960 -0.005 0.000 0.303 43 G C -0.333 174.597 174.900 0.050 0.000 1.312 43 G CA 0.109 45.304 45.100 0.158 0.000 1.036 43 G HN 1.465 nan 8.290 nan 0.000 0.513 44 G N -1.918 106.946 108.800 0.108 0.000 2.506 44 G HA2 0.511 4.467 3.960 -0.005 0.000 0.292 44 G HA3 0.511 4.467 3.960 -0.005 0.000 0.292 44 G C -1.393 173.595 174.900 0.147 0.000 1.425 44 G CA -0.303 44.851 45.100 0.090 0.000 0.788 44 G HN 0.867 nan 8.290 nan 0.000 0.490 45 S N -0.551 115.242 115.700 0.154 0.000 2.532 45 S HA 0.533 5.000 4.470 -0.005 0.000 0.299 45 S C -0.718 173.989 174.600 0.178 0.000 1.105 45 S CA -0.513 57.812 58.200 0.209 0.000 1.018 45 S CB 1.708 65.017 63.200 0.182 0.000 1.021 45 S HN 0.753 nan 8.310 nan 0.000 0.483 46 L N 4.980 126.325 121.223 0.203 0.000 2.315 46 L HA 0.428 4.765 4.340 -0.005 0.000 0.283 46 L C 0.645 177.606 176.870 0.151 0.000 1.089 46 L CA 0.204 55.146 54.840 0.169 0.000 0.833 46 L CB 0.078 42.235 42.059 0.163 0.000 1.170 46 L HN 0.819 nan 8.230 nan 0.000 0.442 47 I N 1.117 121.773 120.570 0.143 0.000 3.854 47 I HA 0.400 4.567 4.170 -0.005 0.000 0.312 47 I C -0.065 176.114 176.117 0.103 0.000 1.273 47 I CA -0.115 61.247 61.300 0.103 0.000 1.298 47 I CB -0.066 37.983 38.000 0.081 0.000 1.071 47 I HN 0.698 nan 8.210 nan 0.000 0.428 48 N N -0.350 118.437 118.700 0.146 0.000 3.179 48 N HA 0.104 4.841 4.740 -0.005 0.000 0.250 48 N C 0.412 176.007 175.510 0.143 0.000 1.507 48 N CA -0.095 53.037 53.050 0.138 0.000 0.883 48 N CB 0.637 39.211 38.487 0.146 0.000 1.435 48 N HN -0.088 nan 8.380 nan 0.000 0.532 49 S N -1.624 114.145 115.700 0.116 0.000 2.469 49 S HA -0.182 4.284 4.470 -0.005 0.000 0.238 49 S C 0.983 175.620 174.600 0.061 0.000 0.998 49 S CA 1.482 59.731 58.200 0.082 0.000 0.957 49 S CB -0.367 62.869 63.200 0.061 0.000 0.764 49 S HN 0.688 nan 8.310 nan 0.000 0.514 50 Q N -1.241 118.613 119.800 0.089 0.000 2.140 50 Q HA 0.320 4.657 4.340 -0.005 0.000 0.227 50 Q C -1.391 174.478 176.000 -0.218 0.000 0.798 50 Q CA -0.437 55.324 55.803 -0.069 0.000 0.987 50 Q CB 0.734 29.398 28.738 -0.123 0.000 1.161 50 Q HN 0.647 nan 8.270 nan 0.000 0.480 51 W N -0.143 121.165 121.300 0.014 0.000 2.883 51 W HA 0.602 5.259 4.660 -0.006 0.000 0.335 51 W C -0.942 175.593 176.519 0.026 0.000 1.083 51 W CA -0.665 56.688 57.345 0.012 0.000 1.233 51 W CB 1.587 31.046 29.460 -0.002 0.000 1.412 51 W HN -0.323 nan 8.180 nan 0.000 0.490 52 V N 3.219 123.300 119.914 0.277 0.000 2.680 52 V HA 0.578 4.694 4.120 -0.005 0.000 0.309 52 V C -0.649 175.564 176.094 0.199 0.000 1.052 52 V CA -1.141 61.271 62.300 0.187 0.000 0.908 52 V CB 1.904 33.790 31.823 0.105 0.000 1.001 52 V HN 0.279 nan 8.190 nan 0.000 0.431 53 V N 3.068 123.076 119.914 0.157 0.000 2.483 53 V HA 0.783 4.900 4.120 -0.005 0.000 0.295 53 V C 0.118 176.270 176.094 0.097 0.000 1.035 53 V CA 0.137 62.520 62.300 0.139 0.000 0.896 53 V CB 1.725 33.623 31.823 0.125 0.000 0.986 53 V HN 0.984 nan 8.190 nan 0.000 0.447 54 S N 2.649 118.390 115.700 0.069 0.000 2.880 54 S HA 0.868 5.335 4.470 -0.005 0.000 0.308 54 S C -0.711 173.865 174.600 -0.039 0.000 1.195 54 S CA 0.107 58.315 58.200 0.013 0.000 0.866 54 S CB 1.675 64.870 63.200 -0.010 0.000 1.254 54 S HN 1.132 nan 8.310 nan 0.000 0.571 55 A N 0.625 123.369 122.820 -0.126 0.000 2.304 55 A HA 0.751 5.068 4.320 -0.005 0.000 0.301 55 A C 1.206 178.620 177.584 -0.284 0.000 1.132 55 A CA 0.175 52.071 52.037 -0.234 0.000 0.819 55 A CB 0.391 19.143 19.000 -0.414 0.000 1.094 55 A HN 1.368 nan 8.150 nan 0.000 0.492 56 A N 1.073 123.680 122.820 -0.354 0.000 1.940 56 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 56 A C 1.717 179.053 177.584 -0.412 0.000 1.176 56 A CA 1.803 53.542 52.037 -0.497 0.000 0.631 56 A CB -1.008 17.355 19.000 -1.063 0.000 0.814 56 A HN 1.076 nan 8.150 nan 0.000 0.446 57 H N -2.334 116.555 119.070 -0.300 0.000 2.563 57 H HA 0.024 4.576 4.556 -0.006 0.000 0.272 57 H C 1.326 176.700 175.328 0.076 0.000 1.005 57 H CA 1.075 57.104 56.048 -0.032 0.000 1.171 57 H CB -0.641 29.171 29.762 0.083 0.000 1.351 57 H HN 0.406 nan 8.280 nan 0.000 0.602 58 c N 0.819 119.329 118.600 -0.149 0.000 2.626 58 c HA 0.065 4.631 4.570 -0.005 0.000 0.266 58 c C 0.915 175.108 174.090 0.172 0.000 1.317 58 c CA -0.627 55.739 56.329 0.062 0.000 1.716 58 c CB -1.973 40.519 42.510 -0.031 0.000 1.819 58 c HN 0.568 nan 8.230 nan 0.000 0.578 59 Y N 3.890 124.202 120.300 0.020 0.000 2.712 59 Y HA 0.330 4.877 4.550 -0.006 0.000 0.333 59 Y C 0.437 176.338 175.900 0.002 0.000 1.225 59 Y CA 0.658 58.773 58.100 0.026 0.000 1.499 59 Y CB 0.073 38.536 38.460 0.004 0.000 1.288 59 Y HN 0.502 nan 8.280 nan 0.000 0.575 60 K N 2.269 121.964 120.400 -1.176 0.000 2.685 60 K HA 0.508 4.825 4.320 -0.005 0.000 0.290 60 K C -1.485 174.619 176.600 -0.826 0.000 1.018 60 K CA -0.674 55.072 56.287 -0.902 0.000 0.860 60 K CB 0.397 32.566 32.500 -0.552 0.000 1.498 60 K HN 0.570 nan 8.250 nan 0.000 0.390 61 S N -0.336 115.075 115.700 -0.483 0.000 2.652 61 S HA 0.601 5.068 4.470 -0.005 0.000 0.270 61 S C 0.906 175.381 174.600 -0.208 0.000 1.243 61 S CA 0.029 58.069 58.200 -0.267 0.000 0.999 61 S CB 0.820 63.945 63.200 -0.125 0.000 0.973 61 S HN 1.787 nan 8.310 nan 0.000 0.544 62 G N 0.365 109.084 108.800 -0.135 0.000 2.272 62 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.280 62 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.280 62 G C -0.218 174.614 174.900 -0.113 0.000 1.067 62 G CA 0.025 45.057 45.100 -0.114 0.000 0.902 62 G HN 0.773 nan 8.290 nan 0.000 0.500 63 I N 0.151 120.665 120.570 -0.092 0.000 2.395 63 I HA 0.317 4.484 4.170 -0.005 0.000 0.289 63 I C 0.605 176.676 176.117 -0.077 0.000 1.023 63 I CA -0.244 61.027 61.300 -0.048 0.000 1.350 63 I CB 1.579 39.570 38.000 -0.015 0.000 1.409 63 I HN 0.299 nan 8.210 nan 0.000 0.507 64 Q N 6.093 125.827 119.800 -0.110 0.000 2.333 64 Q HA 0.446 4.783 4.340 -0.005 0.000 0.268 64 Q C -1.540 174.354 176.000 -0.176 0.000 1.007 64 Q CA -0.711 55.007 55.803 -0.142 0.000 0.810 64 Q CB 2.017 30.638 28.738 -0.195 0.000 1.264 64 Q HN 0.481 nan 8.270 nan 0.000 0.452 65 V N 4.950 124.789 119.914 -0.124 0.000 2.461 65 V HA 0.395 4.511 4.120 -0.005 0.000 0.275 65 V C -0.072 175.969 176.094 -0.088 0.000 1.047 65 V CA -0.296 61.938 62.300 -0.109 0.000 0.955 65 V CB 1.130 32.920 31.823 -0.055 0.000 0.988 65 V HN 0.728 nan 8.190 nan 0.000 0.471 66 R N 5.032 125.463 120.500 -0.114 0.000 2.288 66 R HA 0.641 4.978 4.340 -0.005 0.000 0.326 66 R C -1.243 175.088 176.300 0.053 0.000 0.959 66 R CA -0.601 55.476 56.100 -0.037 0.000 0.834 66 R CB 1.307 31.457 30.300 -0.250 0.000 1.157 66 R HN 0.497 nan 8.270 nan 0.000 0.470 70 E N 0.281 120.582 120.200 0.169 0.000 2.319 70 E HA 0.453 4.799 4.350 -0.005 0.000 0.268 70 E C -0.000 176.795 176.600 0.326 0.000 1.050 70 E CA -0.247 56.272 56.400 0.198 0.000 0.878 70 E CB 2.621 32.371 29.700 0.083 0.000 1.066 70 E HN 0.191 nan 8.360 nan 0.000 0.406 71 D N 0.307 120.870 120.400 0.272 0.000 3.000 71 D HA -0.059 4.578 4.640 -0.005 0.000 0.190 71 D C -0.201 176.304 176.300 0.342 0.000 1.503 71 D CA -0.185 53.993 54.000 0.296 0.000 1.496 71 D CB 0.163 41.050 40.800 0.144 0.000 1.163 71 D HN 0.247 nan 8.370 nan 0.000 0.231 72 N N 1.315 120.121 118.700 0.176 0.000 2.405 72 N HA 0.063 4.800 4.740 -0.005 0.000 0.260 72 N C 1.184 176.711 175.510 0.029 0.000 1.152 72 N CA -0.006 53.117 53.050 0.123 0.000 0.948 72 N CB 0.442 38.975 38.487 0.078 0.000 1.111 72 N HN 0.466 nan 8.380 nan 0.000 0.485 73 I N 0.378 120.890 120.570 -0.095 0.000 3.291 73 I HA 0.036 4.203 4.170 -0.005 0.000 0.279 73 I C 0.566 176.605 176.117 -0.129 0.000 1.294 73 I CA 0.510 61.648 61.300 -0.270 0.000 1.428 73 I CB -0.075 37.527 38.000 -0.664 0.000 1.070 73 I HN 0.232 nan 8.210 nan 0.000 0.478 74 N N 0.972 119.644 118.700 -0.048 0.000 2.254 74 N HA 0.215 4.952 4.740 -0.005 0.000 0.190 74 N C -0.041 175.478 175.510 0.015 0.000 1.107 74 N CA 0.346 53.389 53.050 -0.012 0.000 0.869 74 N CB 1.644 40.133 38.487 0.004 0.000 0.983 74 N HN 0.204 nan 8.380 nan 0.000 0.487 75 V N 1.280 121.208 119.914 0.024 0.000 2.656 75 V HA 0.311 4.428 4.120 -0.005 0.000 0.307 75 V C 0.017 176.135 176.094 0.040 0.000 1.051 75 V CA -0.873 61.447 62.300 0.032 0.000 0.893 75 V CB 2.836 34.676 31.823 0.029 0.000 0.999 75 V HN -0.283 nan 8.190 nan 0.000 0.426 76 V N 4.172 124.105 119.914 0.033 0.000 2.405 76 V HA 0.226 4.342 4.120 -0.005 0.000 0.264 76 V C 0.869 176.961 176.094 -0.003 0.000 1.048 76 V CA 0.230 62.535 62.300 0.009 0.000 0.966 76 V CB 0.649 32.457 31.823 -0.024 0.000 1.015 76 V HN 1.047 nan 8.190 nan 0.000 0.477 77 E N 3.483 123.683 120.200 -0.000 0.000 2.490 77 E HA 0.438 4.785 4.350 -0.005 0.000 0.209 77 E C 0.877 177.471 176.600 -0.010 0.000 0.971 77 E CA 0.428 56.829 56.400 0.002 0.000 0.988 77 E CB 1.057 30.768 29.700 0.020 0.000 1.029 77 E HN 0.915 nan 8.360 nan 0.000 0.496 78 G N 1.380 110.163 108.800 -0.028 0.000 2.576 78 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.686 78 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.686 78 G C -0.108 174.775 174.900 -0.027 0.000 1.242 78 G CA -0.417 44.660 45.100 -0.037 0.000 0.819 78 G HN 0.037 nan 8.290 nan 0.000 0.655 79 N N -1.522 117.156 118.700 -0.036 0.000 2.962 79 N HA -0.141 4.596 4.740 -0.005 0.000 0.206 79 N C 0.474 175.973 175.510 -0.019 0.000 0.907 79 N CA 2.061 55.100 53.050 -0.018 0.000 1.029 79 N CB -0.878 37.612 38.487 0.005 0.000 1.009 79 N HN 0.928 nan 8.380 nan 0.000 0.587 80 E N 1.258 121.427 120.200 -0.051 0.000 2.383 80 E HA 0.357 4.703 4.350 -0.005 0.000 0.264 80 E C 0.092 176.625 176.600 -0.112 0.000 1.050 80 E CA 0.413 56.784 56.400 -0.048 0.000 0.896 80 E CB 0.652 30.289 29.700 -0.105 0.000 0.982 80 E HN 0.121 nan 8.360 nan 0.000 0.424 81 Q N 1.679 121.483 119.800 0.007 0.000 2.275 81 Q HA 0.336 4.673 4.340 -0.005 0.000 0.266 81 Q C -1.344 174.803 176.000 0.245 0.000 1.002 81 Q CA -0.604 55.209 55.803 0.016 0.000 0.761 81 Q CB 1.219 29.977 28.738 0.033 0.000 1.255 81 Q HN 0.368 nan 8.270 nan 0.000 0.446 82 F N 3.532 123.461 119.950 -0.034 0.000 2.385 82 F HA 0.550 5.073 4.527 -0.006 0.000 0.360 82 F C 0.079 175.854 175.800 -0.043 0.000 1.122 82 F CA -1.164 56.809 58.000 -0.044 0.000 1.090 82 F CB 0.626 39.598 39.000 -0.046 0.000 1.150 82 F HN 0.343 nan 8.300 nan 0.000 0.472 83 I N 1.866 122.510 120.570 0.124 0.000 2.533 83 I HA 0.255 4.421 4.170 -0.005 0.000 0.290 83 I C -0.071 176.041 176.117 -0.009 0.000 1.056 83 I CA -0.613 60.711 61.300 0.041 0.000 1.057 83 I CB 2.251 40.259 38.000 0.015 0.000 1.240 83 I HN 0.301 nan 8.210 nan 0.000 0.423 84 S N 3.461 119.148 115.700 -0.021 0.000 2.576 84 S HA 0.473 4.940 4.470 -0.005 0.000 0.276 84 S C 0.259 174.821 174.600 -0.063 0.000 1.339 84 S CA -0.630 57.543 58.200 -0.044 0.000 1.039 84 S CB 1.235 64.412 63.200 -0.038 0.000 0.902 84 S HN 0.675 nan 8.310 nan 0.000 0.516 85 A N 2.005 124.784 122.820 -0.068 0.000 2.409 85 A HA 0.395 4.712 4.320 -0.005 0.000 0.267 85 A C 1.250 178.788 177.584 -0.078 0.000 1.127 85 A CA -0.327 51.662 52.037 -0.080 0.000 0.795 85 A CB 0.106 19.071 19.000 -0.058 0.000 1.061 85 A HN 0.899 nan 8.150 nan 0.000 0.502 86 S N 1.725 117.359 115.700 -0.111 0.000 2.458 86 S HA 0.110 4.577 4.470 -0.005 0.000 0.223 86 S C 0.544 175.103 174.600 -0.068 0.000 1.019 86 S CA 0.757 58.901 58.200 -0.093 0.000 0.937 86 S CB -0.293 62.834 63.200 -0.122 0.000 0.788 86 S HN 0.910 nan 8.310 nan 0.000 0.511 87 K N -0.026 120.325 120.400 -0.081 0.000 2.572 87 K HA 0.553 4.870 4.320 -0.005 0.000 0.263 87 K C -1.855 174.764 176.600 0.031 0.000 0.932 87 K CA -0.641 55.639 56.287 -0.012 0.000 0.838 87 K CB 1.532 34.027 32.500 -0.008 0.000 1.366 87 K HN -0.052 nan 8.250 nan 0.000 0.425 88 S N 2.760 118.537 115.700 0.129 0.000 2.498 88 S HA 0.495 4.962 4.470 -0.005 0.000 0.317 88 S C -0.388 174.327 174.600 0.192 0.000 1.090 88 S CA -0.786 57.535 58.200 0.202 0.000 1.089 88 S CB 0.483 63.886 63.200 0.338 0.000 0.997 88 S HN 0.501 nan 8.310 nan 0.000 0.470 89 I N 3.305 123.999 120.570 0.207 0.000 2.388 89 I HA 0.275 4.442 4.170 -0.005 0.000 0.281 89 I C -0.417 175.839 176.117 0.232 0.000 1.046 89 I CA -0.680 60.738 61.300 0.198 0.000 1.187 89 I CB 1.063 39.196 38.000 0.221 0.000 1.351 89 I HN 0.261 nan 8.210 nan 0.000 0.472 90 V N 5.357 125.336 119.914 0.107 0.000 2.686 90 V HA 0.028 4.145 4.120 -0.005 0.000 0.295 90 V C 0.801 176.982 176.094 0.145 0.000 1.055 90 V CA -0.353 61.984 62.300 0.062 0.000 1.050 90 V CB 0.823 32.592 31.823 -0.091 0.000 0.984 90 V HN 0.583 nan 8.190 nan 0.000 0.482 91 H N 6.939 125.991 119.070 -0.029 0.000 3.034 91 H HA 0.016 4.569 4.556 -0.005 0.000 0.324 91 H C -1.674 173.639 175.328 -0.025 0.000 1.015 91 H CA -0.978 54.943 56.048 -0.210 0.000 1.429 91 H CB 1.485 30.916 29.762 -0.552 0.000 1.429 91 H HN 0.417 nan 8.280 nan 0.000 0.585 92 P HA -0.107 nan 4.420 nan 0.000 0.217 92 P C 0.710 178.064 177.300 0.091 0.000 1.148 92 P CA 1.336 64.430 63.100 -0.010 0.000 0.828 92 P CB 0.362 32.031 31.700 -0.051 0.000 0.783 93 S N -2.654 113.200 115.700 0.257 0.000 2.614 93 S HA 0.080 4.547 4.470 -0.005 0.000 0.230 93 S C 0.175 174.879 174.600 0.173 0.000 0.952 93 S CA -0.526 57.805 58.200 0.219 0.000 0.949 93 S CB -0.850 62.481 63.200 0.217 0.000 0.786 93 S HN 0.133 nan 8.310 nan 0.000 0.478 94 Y N 3.839 124.181 120.300 0.070 0.000 2.620 94 Y HA 0.257 4.804 4.550 -0.005 0.000 0.330 94 Y C 0.051 175.943 175.900 -0.014 0.000 1.186 94 Y CA -0.679 57.417 58.100 -0.007 0.000 1.467 94 Y CB 0.157 38.617 38.460 -0.001 0.000 1.262 94 Y HN 0.045 nan 8.280 nan 0.000 0.550 95 N N 3.809 122.181 118.700 -0.547 0.000 2.476 95 N HA 0.074 4.811 4.740 -0.005 0.000 0.257 95 N C 0.324 175.330 175.510 -0.840 0.000 0.970 95 N CA 0.284 52.995 53.050 -0.565 0.000 0.938 95 N CB 1.382 39.712 38.487 -0.261 0.000 1.144 95 N HN 0.800 nan 8.380 nan 0.000 0.500 96 S N 3.103 118.279 115.700 -0.874 0.000 2.442 96 S HA -0.068 4.399 4.470 -0.005 0.000 0.236 96 S C 1.171 175.593 174.600 -0.298 0.000 1.007 96 S CA 0.592 58.456 58.200 -0.560 0.000 0.965 96 S CB 0.049 63.078 63.200 -0.285 0.000 0.773 96 S HN 0.540 nan 8.310 nan 0.000 0.504 97 N N 1.974 120.509 118.700 -0.275 0.000 2.220 97 N HA -0.035 4.702 4.740 -0.005 0.000 0.182 97 N C 2.018 177.378 175.510 -0.250 0.000 1.023 97 N CA 2.032 54.952 53.050 -0.217 0.000 0.856 97 N CB -0.802 37.583 38.487 -0.169 0.000 0.997 97 N HN 0.782 nan 8.380 nan 0.000 0.429 98 T N -1.145 113.265 114.554 -0.239 0.000 3.057 98 T HA 0.233 4.580 4.350 -0.005 0.000 0.254 98 T C 1.143 175.686 174.700 -0.261 0.000 1.094 98 T CA 0.016 61.975 62.100 -0.235 0.000 1.088 98 T CB 0.023 68.801 68.868 -0.149 0.000 0.934 98 T HN 0.209 nan 8.240 nan 0.000 0.497 99 L N 0.396 121.487 121.223 -0.220 0.000 4.496 99 L HA -0.179 4.158 4.340 -0.005 0.000 0.419 99 L C 0.397 177.305 176.870 0.064 0.000 1.139 99 L CA 0.209 55.009 54.840 -0.065 0.000 0.975 99 L CB -2.408 39.504 42.059 -0.245 0.000 2.099 99 L HN 0.561 nan 8.230 nan 0.000 0.818 100 N N 1.463 120.165 118.700 0.003 0.000 2.518 100 N HA 0.068 4.805 4.740 -0.005 0.000 0.266 100 N C 0.483 176.042 175.510 0.082 0.000 1.196 100 N CA 0.117 53.196 53.050 0.048 0.000 0.947 100 N CB 0.354 38.843 38.487 0.002 0.000 1.098 100 N HN 0.289 nan 8.380 nan 0.000 0.450 101 N N 1.742 120.473 118.700 0.053 0.000 2.758 101 N HA -0.190 4.546 4.740 -0.005 0.000 0.248 101 N C -1.285 174.164 175.510 -0.102 0.000 1.076 101 N CA 0.592 53.560 53.050 -0.136 0.000 0.696 101 N CB -1.122 37.185 38.487 -0.301 0.000 0.979 101 N HN 0.661 nan 8.380 nan 0.000 0.550 102 D N 1.279 121.664 120.400 -0.026 0.000 2.608 102 D HA 0.399 5.036 4.640 -0.005 0.000 0.224 102 D C 0.035 176.203 176.300 -0.221 0.000 1.123 102 D CA 0.047 54.013 54.000 -0.057 0.000 1.030 102 D CB -0.227 40.658 40.800 0.141 0.000 1.093 102 D HN 0.506 nan 8.370 nan 0.000 0.497 103 I N 1.793 122.168 120.570 -0.325 0.000 2.722 103 I HA 0.435 4.602 4.170 -0.005 0.000 0.295 103 I C -1.767 174.284 176.117 -0.109 0.000 1.161 103 I CA -0.954 60.188 61.300 -0.263 0.000 1.032 103 I CB 1.818 39.529 38.000 -0.483 0.000 1.244 103 I HN 0.121 nan 8.210 nan 0.000 0.421 104 M N 7.864 127.480 119.600 0.026 0.000 2.433 104 M HA 0.544 5.021 4.480 -0.005 0.000 0.290 104 M C -2.288 174.145 176.300 0.220 0.000 1.173 104 M CA -0.612 54.775 55.300 0.145 0.000 0.905 104 M CB 2.218 34.858 32.600 0.067 0.000 1.692 104 M HN 0.517 nan 8.290 nan 0.000 0.462 105 L N 5.279 126.680 121.223 0.297 0.000 2.317 105 L HA 0.624 4.961 4.340 -0.005 0.000 0.281 105 L C -1.029 176.040 176.870 0.332 0.000 1.024 105 L CA -0.697 54.335 54.840 0.319 0.000 0.810 105 L CB 1.955 44.176 42.059 0.271 0.000 1.240 105 L HN 0.702 nan 8.230 nan 0.000 0.427 106 I N 3.373 124.116 120.570 0.288 0.000 2.406 106 I HA 0.322 4.489 4.170 -0.005 0.000 0.290 106 I C -0.220 175.832 176.117 -0.108 0.000 0.999 106 I CA -0.589 60.773 61.300 0.105 0.000 1.124 106 I CB 1.999 40.030 38.000 0.051 0.000 1.289 106 I HN 0.508 nan 8.210 nan 0.000 0.441 107 K N 7.102 127.236 120.400 -0.445 0.000 2.183 107 K HA 0.545 4.862 4.320 -0.005 0.000 0.274 107 K C -0.879 175.425 176.600 -0.493 0.000 1.009 107 K CA -0.585 55.113 56.287 -0.982 0.000 0.888 107 K CB 1.031 32.757 32.500 -1.291 0.000 1.078 107 K HN 0.552 nan 8.250 nan 0.000 0.459 108 L N 4.480 125.442 121.223 -0.434 0.000 2.397 108 L HA 0.145 4.482 4.340 -0.005 0.000 0.271 108 L C 1.632 178.378 176.870 -0.206 0.000 1.148 108 L CA -0.121 54.579 54.840 -0.233 0.000 0.825 108 L CB 0.887 42.852 42.059 -0.156 0.000 1.117 108 L HN 0.783 nan 8.230 nan 0.000 0.456 109 K N 1.154 121.475 120.400 -0.132 0.000 2.103 109 K HA -0.104 4.213 4.320 -0.005 0.000 0.207 109 K C 0.317 176.867 176.600 -0.084 0.000 1.048 109 K CA 1.190 57.417 56.287 -0.099 0.000 0.930 109 K CB 0.254 32.715 32.500 -0.065 0.000 0.716 109 K HN 0.779 nan 8.250 nan 0.000 0.444 110 S N -1.260 114.396 115.700 -0.073 0.000 2.564 110 S HA 0.656 5.123 4.470 -0.005 0.000 0.274 110 S C -0.852 173.718 174.600 -0.050 0.000 1.124 110 S CA -1.006 57.163 58.200 -0.052 0.000 0.869 110 S CB 1.837 65.019 63.200 -0.031 0.000 1.105 110 S HN 0.213 nan 8.310 nan 0.000 0.472 111 A N 1.113 123.913 122.820 -0.033 0.000 2.462 111 A HA 0.660 4.977 4.320 -0.005 0.000 0.243 111 A C 0.724 178.306 177.584 -0.004 0.000 1.076 111 A CA 0.009 52.036 52.037 -0.017 0.000 0.773 111 A CB -0.549 18.451 19.000 0.001 0.000 1.010 111 A HN 1.608 nan 8.150 nan 0.000 0.493 112 A N 2.001 124.826 122.820 0.008 0.000 2.351 112 A HA 0.543 4.860 4.320 -0.005 0.000 0.257 112 A C 0.595 178.192 177.584 0.022 0.000 1.087 112 A CA -0.199 51.849 52.037 0.019 0.000 0.798 112 A CB 0.110 19.130 19.000 0.033 0.000 1.033 112 A HN 0.919 nan 8.150 nan 0.000 0.488 113 S N 1.263 116.974 115.700 0.019 0.000 2.399 113 S HA 0.368 4.835 4.470 -0.005 0.000 0.301 113 S C -0.348 174.267 174.600 0.025 0.000 1.093 113 S CA -0.387 57.824 58.200 0.017 0.000 1.077 113 S CB -0.161 63.044 63.200 0.008 0.000 0.980 113 S HN 0.454 nan 8.310 nan 0.000 0.494 114 L N 5.037 126.279 121.223 0.031 0.000 2.380 114 L HA 0.437 4.774 4.340 -0.005 0.000 0.273 114 L C 0.520 177.409 176.870 0.031 0.000 1.138 114 L CA 0.427 55.290 54.840 0.038 0.000 0.832 114 L CB -0.057 42.029 42.059 0.044 0.000 1.124 114 L HN 0.816 nan 8.230 nan 0.000 0.454 115 N N -1.080 117.640 118.700 0.034 0.000 3.449 115 N HA 0.271 5.007 4.740 -0.005 0.000 0.312 115 N C 0.452 175.982 175.510 0.032 0.000 1.582 115 N CA -0.147 52.919 53.050 0.028 0.000 0.850 115 N CB 0.135 38.634 38.487 0.020 0.000 1.822 115 N HN 0.192 nan 8.380 nan 0.000 0.577 116 S N -0.570 115.146 115.700 0.026 0.000 2.382 116 S HA -0.129 4.337 4.470 -0.005 0.000 0.228 116 S C 1.472 176.089 174.600 0.028 0.000 1.027 116 S CA 0.994 59.211 58.200 0.028 0.000 0.991 116 S CB -0.420 62.793 63.200 0.022 0.000 0.823 116 S HN 0.528 nan 8.310 nan 0.000 0.469 117 R N 0.538 121.053 120.500 0.025 0.000 2.210 117 R HA 0.366 4.702 4.340 -0.005 0.000 0.203 117 R C -0.298 176.019 176.300 0.029 0.000 1.010 117 R CA 0.269 56.383 56.100 0.023 0.000 1.008 117 R CB 0.036 30.348 30.300 0.021 0.000 0.923 117 R HN 0.332 nan 8.270 nan 0.000 0.469 118 V N 0.529 120.466 119.914 0.039 0.000 2.409 118 V HA 0.772 4.889 4.120 -0.005 0.000 0.290 118 V C -0.708 175.426 176.094 0.067 0.000 1.017 118 V CA -0.850 61.481 62.300 0.052 0.000 0.841 118 V CB 1.297 33.149 31.823 0.049 0.000 1.003 118 V HN 0.210 nan 8.190 nan 0.000 0.426 119 A N 3.538 126.414 122.820 0.093 0.000 2.556 119 A HA 0.936 5.253 4.320 -0.005 0.000 0.294 119 A C -0.138 177.543 177.584 0.162 0.000 1.091 119 A CA -0.441 51.664 52.037 0.113 0.000 0.704 119 A CB 2.024 21.090 19.000 0.110 0.000 1.300 119 A HN 0.912 nan 8.150 nan 0.000 0.406 120 S N 0.125 115.904 115.700 0.131 0.000 2.632 120 S HA 0.701 5.168 4.470 -0.005 0.000 0.271 120 S C -0.225 174.430 174.600 0.091 0.000 1.260 120 S CA -0.356 57.921 58.200 0.128 0.000 1.010 120 S CB 1.055 64.310 63.200 0.092 0.000 0.965 120 S HN 1.186 nan 8.310 nan 0.000 0.534 121 I N 0.994 121.573 120.570 0.015 0.000 2.562 121 I HA 0.477 4.644 4.170 -0.005 0.000 0.301 121 I C -0.093 175.969 176.117 -0.092 0.000 1.003 121 I CA -0.227 60.977 61.300 -0.159 0.000 1.127 121 I CB 1.951 39.629 38.000 -0.537 0.000 1.304 121 I HN 0.779 nan 8.210 nan 0.000 0.446 122 S N 6.256 121.900 115.700 -0.093 0.000 2.580 122 S HA 0.486 4.953 4.470 -0.005 0.000 0.274 122 S C -0.158 174.413 174.600 -0.049 0.000 1.329 122 S CA -0.531 57.637 58.200 -0.052 0.000 1.036 122 S CB 0.440 63.615 63.200 -0.042 0.000 0.919 122 S HN 0.461 nan 8.310 nan 0.000 0.515 123 L N 4.268 125.478 121.223 -0.022 0.000 2.418 123 L HA 0.386 4.723 4.340 -0.005 0.000 0.265 123 L C -1.771 175.095 176.870 -0.006 0.000 1.143 123 L CA -1.946 52.892 54.840 -0.003 0.000 0.809 123 L CB 0.471 42.537 42.059 0.012 0.000 1.124 123 L HN 0.399 nan 8.230 nan 0.000 0.456 124 P HA 0.148 nan 4.420 nan 0.000 0.274 124 P C -0.701 176.598 177.300 -0.002 0.000 1.231 124 P CA -0.350 62.746 63.100 -0.006 0.000 0.790 124 P CB 1.039 32.736 31.700 -0.005 0.000 0.951 128 c N 1.985 120.558 118.600 -0.045 0.000 2.604 128 c HA 0.844 5.411 4.570 -0.005 0.000 0.396 128 c C 1.439 175.468 174.090 -0.102 0.000 1.282 128 c CA 0.162 56.449 56.329 -0.071 0.000 2.292 128 c CB -0.015 42.457 42.510 -0.065 0.000 2.633 128 c HN 1.112 nan 8.230 nan 0.000 0.620 129 A N 2.635 125.358 122.820 -0.162 0.000 2.322 129 A HA 0.625 4.942 4.320 -0.005 0.000 0.269 129 A C 0.448 177.921 177.584 -0.185 0.000 1.094 129 A CA -0.170 51.759 52.037 -0.180 0.000 0.807 129 A CB 0.276 19.130 19.000 -0.243 0.000 1.047 129 A HN 1.059 nan 8.150 nan 0.000 0.487 133 G N 0.510 109.269 108.800 -0.068 0.000 2.241 133 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.244 133 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.244 133 G C 0.558 175.420 174.900 -0.065 0.000 0.998 133 G CA 0.694 45.759 45.100 -0.059 0.000 0.621 133 G HN 1.764 nan 8.290 nan 0.000 0.519 134 T N 1.636 116.140 114.554 -0.084 0.000 2.902 134 T HA 0.421 4.768 4.350 -0.005 0.000 0.301 134 T C 0.332 174.985 174.700 -0.078 0.000 1.012 134 T CA 0.553 62.603 62.100 -0.083 0.000 1.151 134 T CB 1.422 70.223 68.868 -0.112 0.000 0.946 134 T HN 0.407 nan 8.240 nan 0.000 0.542 135 Q N 1.764 121.534 119.800 -0.051 0.000 2.267 135 Q HA 0.440 4.777 4.340 -0.005 0.000 0.255 135 Q C -0.932 175.050 176.000 -0.030 0.000 0.923 135 Q CA -0.133 55.650 55.803 -0.032 0.000 0.925 135 Q CB 0.432 29.167 28.738 -0.005 0.000 1.195 135 Q HN 0.820 nan 8.270 nan 0.000 0.417 136 c N 2.415 121.000 118.600 -0.025 0.000 3.044 136 c HA 0.702 5.268 4.570 -0.005 0.000 0.315 136 c C -1.135 172.963 174.090 0.014 0.000 1.320 136 c CA -1.061 55.256 56.329 -0.019 0.000 1.582 136 c CB 1.228 43.706 42.510 -0.052 0.000 2.039 136 c HN 0.827 nan 8.230 nan 0.000 0.466 137 L N 2.062 123.301 121.223 0.027 0.000 2.305 137 L HA 0.738 5.075 4.340 -0.005 0.000 0.284 137 L C -0.895 175.992 176.870 0.028 0.000 1.013 137 L CA -0.028 54.840 54.840 0.048 0.000 0.819 137 L CB 0.453 42.562 42.059 0.083 0.000 1.227 137 L HN 0.592 nan 8.230 nan 0.000 0.417 138 I N 4.153 124.724 120.570 0.002 0.000 2.441 138 I HA 0.652 4.818 4.170 -0.005 0.000 0.295 138 I C -0.279 175.809 176.117 -0.048 0.000 0.994 138 I CA -0.360 60.938 61.300 -0.004 0.000 1.144 138 I CB 1.996 39.998 38.000 0.005 0.000 1.314 138 I HN 0.743 nan 8.210 nan 0.000 0.445 139 S N 3.169 118.834 115.700 -0.057 0.000 2.588 139 S HA 1.004 5.471 4.470 -0.005 0.000 0.275 139 S C -0.547 173.943 174.600 -0.183 0.000 1.130 139 S CA -0.756 57.337 58.200 -0.178 0.000 0.855 139 S CB 2.462 65.512 63.200 -0.250 0.000 1.116 139 S HN 1.128 nan 8.310 nan 0.000 0.472 140 G N -0.290 108.312 108.800 -0.330 0.000 2.328 140 G HA2 0.400 4.356 3.960 -0.005 0.000 0.295 140 G HA3 0.400 4.356 3.960 -0.005 0.000 0.295 140 G C -1.439 173.258 174.900 -0.340 0.000 1.413 140 G CA -0.815 44.126 45.100 -0.265 0.000 0.817 140 G HN 0.647 nan 8.290 nan 0.000 0.546 141 W N 1.270 122.519 121.300 -0.084 0.000 3.067 141 W HA 0.398 5.057 4.660 -0.002 0.000 0.417 141 W C 1.029 177.587 176.519 0.065 0.000 1.029 141 W CA -0.149 57.104 57.345 -0.152 0.000 1.992 141 W CB 0.897 30.026 29.460 -0.552 0.000 1.122 141 W HN 0.805 nan 8.180 nan 0.000 0.681 142 G N 1.160 110.157 108.800 0.328 0.000 2.588 142 G HA2 -0.061 3.895 3.960 -0.005 0.000 0.278 142 G HA3 -0.061 3.895 3.960 -0.005 0.000 0.278 142 G C 0.014 175.074 174.900 0.266 0.000 1.307 142 G CA -0.428 44.915 45.100 0.405 0.000 1.016 142 G HN -0.038 nan 8.290 nan 0.000 0.503 143 N N -0.757 118.010 118.700 0.111 0.000 2.356 143 N HA -0.004 4.733 4.740 -0.005 0.000 0.252 143 N C 1.508 176.954 175.510 -0.106 0.000 1.241 143 N CA 0.776 53.657 53.050 -0.281 0.000 0.861 143 N CB 0.927 39.222 38.487 -0.320 0.000 1.075 143 N HN 0.465 nan 8.380 nan 0.000 0.461 144 T N -0.506 113.972 114.554 -0.127 0.000 3.069 144 T HA 0.232 4.579 4.350 -0.005 0.000 0.252 144 T C 0.266 174.932 174.700 -0.057 0.000 1.053 144 T CA 0.182 62.246 62.100 -0.060 0.000 0.964 144 T CB 0.065 68.910 68.868 -0.039 0.000 1.005 144 T HN 0.341 nan 8.240 nan 0.000 0.532 145 K N 1.415 121.765 120.400 -0.083 0.000 2.270 145 K HA 0.460 4.777 4.320 -0.005 0.000 0.255 145 K C 0.757 177.333 176.600 -0.040 0.000 0.936 145 K CA -0.307 55.946 56.287 -0.056 0.000 0.809 145 K CB 1.962 34.423 32.500 -0.065 0.000 1.131 145 K HN 0.137 nan 8.250 nan 0.000 0.427 146 S N 0.177 115.867 115.700 -0.016 0.000 2.425 146 S HA -0.018 4.449 4.470 -0.005 0.000 0.225 146 S C 0.668 175.268 174.600 0.000 0.000 1.024 146 S CA 0.213 58.413 58.200 -0.000 0.000 0.951 146 S CB 0.194 63.400 63.200 0.010 0.000 0.796 146 S HN 0.338 nan 8.310 nan 0.000 0.498 147 S N 1.553 117.250 115.700 -0.006 0.000 2.426 147 S HA 0.744 5.211 4.470 -0.005 0.000 0.236 147 S C 0.242 174.836 174.600 -0.011 0.000 1.368 147 S CA -0.242 57.956 58.200 -0.003 0.000 1.154 147 S CB 0.583 63.783 63.200 0.001 0.000 1.037 147 S HN 1.003 nan 8.310 nan 0.000 0.481 148 G N 1.392 110.182 108.800 -0.016 0.000 2.315 148 G HA2 0.186 4.143 3.960 -0.005 0.000 0.296 148 G HA3 0.186 4.143 3.960 -0.005 0.000 0.296 148 G C -1.165 173.703 174.900 -0.053 0.000 1.289 148 G CA -0.817 44.269 45.100 -0.023 0.000 0.996 148 G HN 0.432 nan 8.290 nan 0.000 0.487 149 T N 0.124 114.637 114.554 -0.068 0.000 2.921 149 T HA 0.715 5.062 4.350 -0.005 0.000 0.297 149 T C -0.804 173.798 174.700 -0.163 0.000 1.013 149 T CA 0.240 62.249 62.100 -0.152 0.000 0.990 149 T CB 1.573 70.403 68.868 -0.063 0.000 1.023 149 T HN 1.453 nan 8.240 nan 0.000 0.447 150 S N 2.723 118.239 115.700 -0.307 0.000 2.614 150 S HA 0.469 4.935 4.470 -0.005 0.000 0.259 150 S C -1.736 172.714 174.600 -0.249 0.000 1.118 150 S CA -0.585 57.511 58.200 -0.172 0.000 1.065 150 S CB 0.192 63.342 63.200 -0.083 0.000 1.121 150 S HN 0.539 nan 8.310 nan 0.000 0.458 151 Y N 4.834 125.172 120.300 0.063 0.000 2.326 151 Y HA 0.484 5.030 4.550 -0.005 0.000 0.337 151 Y C -1.447 174.500 175.900 0.079 0.000 1.023 151 Y CA -1.562 56.589 58.100 0.084 0.000 1.143 151 Y CB 0.754 39.274 38.460 0.100 0.000 1.183 151 Y HN 0.473 nan 8.280 nan 0.000 0.485 152 P HA 0.142 nan 4.420 nan 0.000 0.276 152 P C -0.404 177.021 177.300 0.208 0.000 1.252 152 P CA -0.257 62.945 63.100 0.171 0.000 0.802 152 P CB 1.773 33.549 31.700 0.126 0.000 1.035 153 D N -0.502 119.995 120.400 0.161 0.000 2.201 153 D HA -0.003 4.633 4.640 -0.005 0.000 0.209 153 D C 0.822 177.266 176.300 0.241 0.000 0.961 153 D CA 1.002 55.090 54.000 0.147 0.000 0.861 153 D CB 0.004 40.862 40.800 0.097 0.000 0.997 153 D HN 0.282 nan 8.370 nan 0.000 0.486 154 V N -0.345 119.702 119.914 0.221 0.000 2.837 154 V HA 0.406 4.523 4.120 -0.005 0.000 0.310 154 V C 0.120 176.263 176.094 0.082 0.000 1.059 154 V CA -1.265 61.172 62.300 0.228 0.000 1.004 154 V CB 1.628 33.512 31.823 0.103 0.000 1.045 154 V HN -0.094 nan 8.190 nan 0.000 0.465 155 L N 3.251 124.392 121.223 -0.137 0.000 2.455 155 L HA 0.370 4.707 4.340 -0.005 0.000 0.272 155 L C 0.222 176.821 176.870 -0.452 0.000 1.174 155 L CA 0.706 55.100 54.840 -0.743 0.000 0.869 155 L CB -0.195 41.402 42.059 -0.771 0.000 1.130 155 L HN 0.746 nan 8.230 nan 0.000 0.474 156 K N 4.114 124.227 120.400 -0.478 0.000 2.156 156 K HA 0.530 4.847 4.320 -0.005 0.000 0.250 156 K C -1.012 175.331 176.600 -0.429 0.000 0.955 156 K CA -0.428 55.644 56.287 -0.359 0.000 0.855 156 K CB 1.671 34.031 32.500 -0.234 0.000 1.101 156 K HN 0.614 nan 8.250 nan 0.000 0.434 157 c N 1.587 119.834 118.600 -0.589 0.000 2.707 157 c HA 0.705 5.272 4.570 -0.005 0.000 0.313 157 c C -1.008 172.707 174.090 -0.625 0.000 1.209 157 c CA -0.803 55.129 56.329 -0.662 0.000 1.635 157 c CB 1.373 43.339 42.510 -0.907 0.000 2.206 157 c HN 0.756 nan 8.230 nan 0.000 0.485 158 L N 2.458 123.528 121.223 -0.255 0.000 2.526 158 L HA 0.506 4.843 4.340 -0.005 0.000 0.263 158 L C -1.086 175.846 176.870 0.103 0.000 0.943 158 L CA -0.179 54.653 54.840 -0.013 0.000 0.859 158 L CB 1.216 43.293 42.059 0.029 0.000 1.313 158 L HN 0.643 nan 8.230 nan 0.000 0.406 159 K N 3.964 124.492 120.400 0.214 0.000 2.211 159 K HA 0.880 5.196 4.320 -0.005 0.000 0.275 159 K C -0.885 175.847 176.600 0.220 0.000 1.024 159 K CA -0.325 56.073 56.287 0.185 0.000 0.887 159 K CB 1.644 34.258 32.500 0.191 0.000 1.084 159 K HN 0.709 nan 8.250 nan 0.000 0.463 160 A N 4.184 127.066 122.820 0.103 0.000 2.549 160 A HA 0.618 4.935 4.320 -0.005 0.000 0.297 160 A C -2.812 174.706 177.584 -0.110 0.000 1.061 160 A CA -1.535 50.493 52.037 -0.015 0.000 0.690 160 A CB 1.563 20.554 19.000 -0.014 0.000 1.287 160 A HN 0.454 nan 8.150 nan 0.000 0.402 161 P HA 0.524 nan 4.420 nan 0.000 0.287 161 P C -0.670 176.555 177.300 -0.126 0.000 1.270 161 P CA -0.398 62.612 63.100 -0.149 0.000 0.844 161 P CB 1.087 32.693 31.700 -0.156 0.000 1.068 162 I N 2.211 122.722 120.570 -0.098 0.000 2.496 162 I HA 0.127 4.294 4.170 -0.005 0.000 0.285 162 I C 0.913 177.005 176.117 -0.041 0.000 1.080 162 I CA -0.393 60.869 61.300 -0.063 0.000 1.404 162 I CB 0.208 38.081 38.000 -0.212 0.000 1.403 162 I HN 0.110 nan 8.210 nan 0.000 0.539 163 L N 5.099 126.336 121.223 0.024 0.000 2.439 163 L HA 0.311 4.648 4.340 -0.005 0.000 0.259 163 L C 0.761 177.645 176.870 0.023 0.000 1.129 163 L CA -0.615 54.233 54.840 0.013 0.000 0.803 163 L CB 1.093 43.170 42.059 0.031 0.000 1.161 163 L HN 0.662 nan 8.230 nan 0.000 0.462 164 S N -1.052 114.655 115.700 0.011 0.000 2.579 164 S HA 0.027 4.494 4.470 -0.005 0.000 0.275 164 S C 0.558 175.181 174.600 0.038 0.000 1.345 164 S CA -0.705 57.503 58.200 0.014 0.000 1.031 164 S CB 0.991 64.195 63.200 0.006 0.000 0.892 164 S HN 0.579 nan 8.310 nan 0.000 0.529 165 D N 1.686 122.110 120.400 0.040 0.000 2.178 165 D HA -0.113 4.524 4.640 -0.005 0.000 0.201 165 D C 2.250 178.582 176.300 0.054 0.000 0.980 165 D CA 1.757 55.793 54.000 0.059 0.000 0.842 165 D CB -0.426 40.407 40.800 0.054 0.000 0.948 165 D HN 0.771 nan 8.370 nan 0.000 0.472 166 S N 0.186 115.908 115.700 0.036 0.000 2.368 166 S HA -0.110 4.357 4.470 -0.005 0.000 0.225 166 S C 2.203 176.821 174.600 0.031 0.000 1.030 166 S CA 1.131 59.350 58.200 0.031 0.000 0.999 166 S CB -0.312 62.900 63.200 0.020 0.000 0.844 166 S HN 0.024 nan 8.310 nan 0.000 0.459 167 S N 0.713 116.429 115.700 0.027 0.000 2.383 167 S HA -0.090 4.377 4.470 -0.005 0.000 0.227 167 S C 2.155 176.773 174.600 0.030 0.000 1.026 167 S CA 0.925 59.137 58.200 0.019 0.000 0.981 167 S CB -0.932 62.276 63.200 0.013 0.000 0.818 167 S HN 0.750 nan 8.310 nan 0.000 0.472 168 c N 2.276 120.913 118.600 0.062 0.000 2.432 168 c HA -0.031 4.536 4.570 -0.005 0.000 0.277 168 c C 2.451 176.621 174.090 0.133 0.000 1.249 168 c CA 0.960 57.353 56.329 0.108 0.000 1.725 168 c CB -1.055 41.530 42.510 0.125 0.000 2.028 168 c HN 0.526 nan 8.230 nan 0.000 0.477 169 K N 0.379 120.842 120.400 0.105 0.000 2.288 169 K HA -0.050 4.267 4.320 -0.005 0.000 0.201 169 K C 2.182 178.828 176.600 0.077 0.000 1.048 169 K CA 1.450 57.803 56.287 0.110 0.000 0.956 169 K CB -0.124 32.428 32.500 0.086 0.000 0.746 169 K HN 0.447 nan 8.250 nan 0.000 0.461 170 S N 0.876 116.599 115.700 0.038 0.000 2.387 170 S HA -0.066 4.401 4.470 -0.005 0.000 0.226 170 S C 2.069 176.644 174.600 -0.041 0.000 1.026 170 S CA 1.022 59.224 58.200 0.005 0.000 0.972 170 S CB -0.008 63.190 63.200 -0.005 0.000 0.814 170 S HN 0.409 nan 8.310 nan 0.000 0.477 171 A N 0.126 122.890 122.820 -0.092 0.000 1.929 171 A HA 0.077 4.394 4.320 -0.005 0.000 0.216 171 A C 0.348 177.651 177.584 -0.468 0.000 1.176 171 A CA 0.923 52.772 52.037 -0.312 0.000 0.628 171 A CB -0.272 18.479 19.000 -0.414 0.000 0.816 171 A HN 0.520 nan 8.150 nan 0.000 0.444 172 Y N -0.559 119.779 120.300 0.063 0.000 2.658 172 Y HA 0.348 4.894 4.550 -0.006 0.000 0.362 172 Y C -2.760 173.205 175.900 0.109 0.000 1.017 172 Y CA -3.338 54.833 58.100 0.119 0.000 1.134 172 Y CB 0.245 38.822 38.460 0.195 0.000 1.144 172 Y HN 0.097 nan 8.280 nan 0.000 0.655 173 P HA 0.068 nan 4.420 nan 0.000 0.261 173 P C 1.033 178.408 177.300 0.126 0.000 1.183 173 P CA 1.506 64.678 63.100 0.120 0.000 0.761 173 P CB 0.676 32.419 31.700 0.072 0.000 0.785 174 G N 3.230 112.094 108.800 0.106 0.000 2.168 174 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.263 174 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.263 174 G C 0.730 175.684 174.900 0.089 0.000 0.977 174 G CA 0.357 45.506 45.100 0.081 0.000 0.659 174 G HN 0.584 nan 8.290 nan 0.000 0.533 175 Q N -0.911 118.981 119.800 0.155 0.000 2.280 175 Q HA 0.351 4.688 4.340 -0.005 0.000 0.228 175 Q C 0.707 176.844 176.000 0.227 0.000 0.857 175 Q CA -0.120 55.776 55.803 0.156 0.000 0.939 175 Q CB 0.998 29.873 28.738 0.229 0.000 1.114 175 Q HN 0.501 nan 8.270 nan 0.000 0.514 176 I N 1.920 122.623 120.570 0.222 0.000 2.325 176 I HA 0.190 4.357 4.170 -0.005 0.000 0.291 176 I C 0.401 176.601 176.117 0.138 0.000 1.019 176 I CA 0.258 61.679 61.300 0.202 0.000 1.302 176 I CB 0.968 39.074 38.000 0.177 0.000 1.401 176 I HN -0.046 nan 8.210 nan 0.000 0.485 177 T N 3.930 118.564 114.554 0.134 0.000 2.912 177 T HA 0.166 4.513 4.350 -0.005 0.000 0.280 177 T C 1.381 176.137 174.700 0.093 0.000 0.989 177 T CA -0.450 61.706 62.100 0.094 0.000 0.995 177 T CB 1.278 70.196 68.868 0.082 0.000 1.077 177 T HN 0.701 nan 8.240 nan 0.000 0.531 178 S N 0.788 116.526 115.700 0.064 0.000 2.507 178 S HA -0.071 4.396 4.470 -0.005 0.000 0.235 178 S C 1.062 175.703 174.600 0.069 0.000 0.988 178 S CA 0.559 58.792 58.200 0.055 0.000 0.944 178 S CB -0.267 62.945 63.200 0.020 0.000 0.762 178 S HN 0.568 nan 8.310 nan 0.000 0.526 179 N N 1.007 119.760 118.700 0.088 0.000 2.295 179 N HA 0.375 5.112 4.740 -0.005 0.000 0.221 179 N C -0.432 175.198 175.510 0.199 0.000 1.129 179 N CA 0.256 53.389 53.050 0.138 0.000 0.836 179 N CB 0.194 38.782 38.487 0.168 0.000 1.040 179 N HN 0.535 nan 8.380 nan 0.000 0.494 180 M N 0.226 119.931 119.600 0.176 0.000 2.550 180 M HA 0.482 4.959 4.480 -0.005 0.000 0.292 180 M C -1.330 175.094 176.300 0.206 0.000 1.221 180 M CA -1.035 54.346 55.300 0.134 0.000 0.873 180 M CB 2.631 35.295 32.600 0.107 0.000 1.727 180 M HN -0.039 nan 8.290 nan 0.000 0.459 181 F N -0.999 118.997 119.950 0.076 0.000 2.631 181 F HA 0.816 5.340 4.527 -0.005 0.000 0.308 181 F C -1.584 174.267 175.800 0.084 0.000 1.097 181 F CA -1.247 56.792 58.000 0.065 0.000 0.952 181 F CB 0.797 39.830 39.000 0.055 0.000 1.307 181 F HN 0.508 nan 8.300 nan 0.000 0.450 182 c N 2.340 121.114 118.600 0.290 0.000 2.370 182 c HA 0.921 5.488 4.570 -0.005 0.000 0.354 182 c C 0.104 174.391 174.090 0.329 0.000 1.218 182 c CA -0.066 56.381 56.329 0.197 0.000 2.154 182 c CB 0.501 43.091 42.510 0.134 0.000 2.391 182 c HN 1.051 nan 8.230 nan 0.000 0.540 183 A N 2.641 125.635 122.820 0.289 0.000 2.530 183 A HA 0.633 4.950 4.320 -0.005 0.000 0.279 183 A C -1.437 176.202 177.584 0.092 0.000 1.109 183 A CA -0.354 51.774 52.037 0.152 0.000 0.763 183 A CB 0.249 19.261 19.000 0.020 0.000 1.257 183 A HN 0.790 nan 8.150 nan 0.000 0.424 184 Y N 2.688 123.022 120.300 0.057 0.000 2.341 184 Y HA 0.324 4.868 4.550 -0.009 0.000 0.340 184 Y C 1.289 177.206 175.900 0.029 0.000 0.997 184 Y CA -0.488 57.636 58.100 0.038 0.000 1.149 184 Y CB 1.219 39.699 38.460 0.034 0.000 1.171 184 Y HN 0.639 nan 8.280 nan 0.000 0.494 185 L N 2.215 123.511 121.223 0.122 0.000 2.275 185 L HA -0.149 4.188 4.340 -0.005 0.000 0.215 185 L C 2.254 179.170 176.870 0.077 0.000 1.119 185 L CA 1.010 55.893 54.840 0.071 0.000 0.790 185 L CB -0.145 41.934 42.059 0.033 0.000 0.919 185 L HN 0.729 nan 8.230 nan 0.000 0.443 186 E N 1.293 121.558 120.200 0.108 0.000 2.478 186 E HA -0.015 4.332 4.350 -0.005 0.000 0.198 186 E C 0.788 177.424 176.600 0.060 0.000 1.046 186 E CA 0.781 57.224 56.400 0.072 0.000 0.870 186 E CB -0.073 29.666 29.700 0.066 0.000 0.818 186 E HN 0.291 nan 8.360 nan 0.000 0.527 187 G N 1.934 110.788 108.800 0.091 0.000 3.445 187 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.680 187 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.680 187 G C -0.726 174.195 174.900 0.036 0.000 0.972 187 G CA -0.063 45.078 45.100 0.068 0.000 0.798 187 G HN 0.252 nan 8.290 nan 0.000 0.461 188 K N 0.483 120.888 120.400 0.007 0.000 7.323 188 K HA -0.021 4.296 4.320 -0.005 0.000 0.689 188 K C -0.369 176.333 176.600 0.170 0.000 2.565 188 K CA 1.549 57.860 56.287 0.040 0.000 1.883 188 K CB -0.117 32.320 32.500 -0.106 0.000 1.982 188 K HN 1.155 nan 8.250 nan 0.000 0.295 189 D N -0.210 120.272 120.400 0.137 0.000 2.807 189 D HA 0.230 4.867 4.640 -0.005 0.000 0.279 189 D C -1.024 175.349 176.300 0.121 0.000 1.247 189 D CA 0.230 54.322 54.000 0.154 0.000 0.749 189 D CB 1.126 41.999 40.800 0.122 0.000 1.264 189 D HN 0.357 nan 8.370 nan 0.000 0.421 190 S N -0.365 115.420 115.700 0.142 0.000 2.681 190 S HA 0.792 5.258 4.470 -0.005 0.000 0.270 190 S C 0.130 174.781 174.600 0.086 0.000 1.209 190 S CA -0.399 57.875 58.200 0.123 0.000 0.988 190 S CB 1.497 64.802 63.200 0.176 0.000 1.006 190 S HN 0.765 nan 8.310 nan 0.000 0.558 191 c N -0.594 118.064 118.600 0.096 0.000 3.276 191 c HA 0.506 5.073 4.570 -0.005 0.000 0.370 191 c C -1.427 172.751 174.090 0.146 0.000 1.624 191 c CA -0.500 55.886 56.329 0.095 0.000 1.179 191 c CB 0.607 43.157 42.510 0.066 0.000 1.909 191 c HN 0.997 nan 8.230 nan 0.000 0.434 192 Q N 0.719 120.616 119.800 0.162 0.000 2.269 192 Q HA 0.409 4.746 4.340 -0.005 0.000 0.300 192 Q C 0.979 177.192 176.000 0.355 0.000 1.070 192 Q CA 2.201 58.146 55.803 0.236 0.000 0.957 192 Q CB 0.100 28.980 28.738 0.237 0.000 1.131 192 Q HN 1.593 nan 8.270 nan 0.000 0.377 193 G N 2.684 111.684 108.800 0.332 0.000 2.213 193 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.226 193 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.226 193 G C 0.480 175.616 174.900 0.394 0.000 0.992 193 G CA 0.140 45.473 45.100 0.389 0.000 0.632 193 G HN 0.618 nan 8.290 nan 0.000 0.511 194 D N 0.803 121.376 120.400 0.288 0.000 2.346 194 D HA 0.211 4.847 4.640 -0.005 0.000 0.206 194 D C 1.423 177.835 176.300 0.186 0.000 1.001 194 D CA 0.646 54.787 54.000 0.235 0.000 0.871 194 D CB 0.134 41.040 40.800 0.176 0.000 0.943 194 D HN 0.324 nan 8.370 nan 0.000 0.518 195 S N -0.515 115.293 115.700 0.180 0.000 2.571 195 S HA 0.234 4.700 4.470 -0.005 0.000 0.298 195 S C 1.558 176.181 174.600 0.039 0.000 1.280 195 S CA 1.047 59.330 58.200 0.139 0.000 1.052 195 S CB 0.679 64.022 63.200 0.239 0.000 0.799 195 S HN 0.498 nan 8.310 nan 0.000 0.501 196 G N 2.219 111.021 108.800 0.003 0.000 2.234 196 G HA2 -0.212 3.744 3.960 -0.005 0.000 0.260 196 G HA3 -0.212 3.744 3.960 -0.005 0.000 0.260 196 G C 0.467 175.403 174.900 0.060 0.000 0.987 196 G CA 0.120 45.210 45.100 -0.016 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.532 197 G N 0.974 109.836 108.800 0.104 0.000 2.667 197 G HA2 0.543 4.500 3.960 -0.005 0.000 0.250 197 G HA3 0.543 4.500 3.960 -0.005 0.000 0.250 197 G C -1.735 173.250 174.900 0.142 0.000 1.212 197 G CA -0.076 45.102 45.100 0.130 0.000 0.874 197 G HN 0.388 nan 8.290 nan 0.000 0.561 198 P HA 0.300 nan 4.420 nan 0.000 0.282 198 P C -0.800 176.567 177.300 0.113 0.000 1.249 198 P CA -0.379 62.816 63.100 0.158 0.000 0.806 198 P CB 1.861 33.727 31.700 0.276 0.000 0.984 199 V N 3.883 123.841 119.914 0.073 0.000 2.357 199 V HA 0.174 4.290 4.120 -0.005 0.000 0.281 199 V C 0.163 176.269 176.094 0.019 0.000 1.015 199 V CA -0.633 61.672 62.300 0.008 0.000 0.827 199 V CB 1.721 33.512 31.823 -0.053 0.000 1.018 199 V HN 0.272 nan 8.190 nan 0.000 0.432 200 V N 4.113 124.033 119.914 0.010 0.000 2.398 200 V HA 0.455 4.572 4.120 -0.005 0.000 0.286 200 V C -0.129 175.949 176.094 -0.027 0.000 1.026 200 V CA -0.323 61.956 62.300 -0.034 0.000 0.868 200 V CB 1.561 33.342 31.823 -0.070 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.443 201 c N 2.784 121.355 118.600 -0.049 0.000 2.364 201 c HA 0.551 5.118 4.570 -0.005 0.000 0.324 201 c C 0.937 174.998 174.090 -0.048 0.000 1.234 201 c CA -0.805 55.495 56.329 -0.049 0.000 1.417 201 c CB 0.440 42.902 42.510 -0.080 0.000 2.101 201 c HN 1.009 nan 8.230 nan 0.000 0.466 202 S N 1.315 116.996 115.700 -0.031 0.000 3.581 202 S HA -0.123 4.344 4.470 -0.005 0.000 0.354 202 S C 1.229 175.810 174.600 -0.032 0.000 1.059 202 S CA 1.643 59.826 58.200 -0.027 0.000 1.060 202 S CB -1.506 61.674 63.200 -0.033 0.000 0.908 202 S HN 2.460 nan 8.310 nan 0.000 0.475 203 G N -1.142 107.636 108.800 -0.036 0.000 2.148 203 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.254 203 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.254 203 G C -0.030 174.817 174.900 -0.089 0.000 0.981 203 G CA 1.114 46.182 45.100 -0.054 0.000 0.670 203 G HN 0.662 nan 8.290 nan 0.000 0.528 210 Q N 2.251 122.071 119.800 0.033 0.000 2.391 210 Q HA 0.504 4.841 4.340 -0.005 0.000 0.211 210 Q C 0.638 176.805 176.000 0.278 0.000 0.908 210 Q CA 0.874 56.722 55.803 0.076 0.000 0.920 210 Q CB 1.634 30.338 28.738 -0.056 0.000 1.056 210 Q HN 0.767 nan 8.270 nan 0.000 0.523 211 G N 0.070 109.039 108.800 0.282 0.000 2.695 211 G HA2 0.672 4.629 3.960 -0.005 0.000 0.290 211 G HA3 0.672 4.629 3.960 -0.005 0.000 0.290 211 G C -1.384 173.627 174.900 0.185 0.000 1.410 211 G CA -0.596 44.702 45.100 0.330 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.682 121.357 120.570 0.175 0.000 2.466 212 I HA 0.265 4.432 4.170 -0.005 0.000 0.289 212 I C 0.030 176.279 176.117 0.219 0.000 1.026 212 I CA -1.071 60.322 61.300 0.156 0.000 1.078 212 I CB 2.327 40.374 38.000 0.079 0.000 1.249 212 I HN 0.151 nan 8.210 nan 0.000 0.429 213 V N 4.967 125.031 119.914 0.251 0.000 2.557 213 V HA -0.026 4.091 4.120 -0.005 0.000 0.301 213 V C 0.798 176.916 176.094 0.040 0.000 1.026 213 V CA 0.830 63.232 62.300 0.171 0.000 1.137 213 V CB 0.867 32.801 31.823 0.186 0.000 0.917 213 V HN 0.987 nan 8.190 nan 0.000 0.484 214 S N 4.558 120.181 115.700 -0.129 0.000 3.526 214 S HA 0.360 4.827 4.470 -0.005 0.000 0.222 214 S C -0.156 174.550 174.600 0.176 0.000 1.001 214 S CA 0.010 58.287 58.200 0.129 0.000 0.831 214 S CB 0.571 63.854 63.200 0.138 0.000 0.941 214 S HN 0.882 nan 8.310 nan 0.000 0.585 215 W N 0.261 121.405 121.300 -0.260 0.000 2.961 215 W HA 0.666 5.324 4.660 -0.003 0.000 0.368 215 W C -0.569 175.781 176.519 -0.282 0.000 1.213 215 W CA -0.534 56.665 57.345 -0.243 0.000 1.173 215 W CB 0.408 29.722 29.460 -0.243 0.000 1.487 215 W HN 0.641 nan 8.180 nan 0.000 0.585 216 G N 0.313 109.184 108.800 0.119 0.000 2.387 216 G HA2 0.400 4.357 3.960 -0.005 0.000 0.294 216 G HA3 0.400 4.357 3.960 -0.005 0.000 0.294 216 G C -1.925 173.115 174.900 0.234 0.000 1.509 216 G CA -0.297 44.791 45.100 -0.019 0.000 0.806 216 G HN 0.666 nan 8.290 nan 0.000 0.546 220 c N 0.832 119.469 118.600 0.063 0.000 3.370 220 c HA 0.792 5.358 4.570 -0.005 0.000 0.190 220 c C -0.524 173.599 174.090 0.054 0.000 1.647 220 c CA -0.631 55.732 56.329 0.057 0.000 1.277 220 c CB -0.735 41.803 42.510 0.047 0.000 2.037 220 c HN 0.615 nan 8.230 nan 0.000 0.537 221 Q N 0.411 120.244 119.800 0.055 0.000 2.896 221 Q HA 0.146 4.483 4.340 -0.005 0.000 0.241 221 Q C -0.997 175.025 176.000 0.035 0.000 0.999 221 Q CA -0.534 55.294 55.803 0.041 0.000 0.912 221 Q CB 0.812 29.575 28.738 0.042 0.000 2.012 221 Q HN 0.412 nan 8.270 nan 0.000 0.489 222 K N 2.080 122.494 120.400 0.023 0.000 2.484 222 K HA 0.135 4.451 4.320 -0.005 0.000 0.280 222 K C 0.244 176.840 176.600 -0.005 0.000 1.013 222 K CA 0.844 57.141 56.287 0.017 0.000 1.029 222 K CB 0.093 32.600 32.500 0.010 0.000 0.902 222 K HN 0.580 nan 8.250 nan 0.000 0.481 223 N N 2.495 121.188 118.700 -0.011 0.000 2.753 223 N HA -0.184 4.553 4.740 -0.005 0.000 0.251 223 N C -1.178 174.256 175.510 -0.125 0.000 1.097 223 N CA 0.970 53.986 53.050 -0.055 0.000 0.786 223 N CB -0.484 37.965 38.487 -0.063 0.000 1.137 223 N HN 0.582 nan 8.380 nan 0.000 0.566 224 K N 0.073 120.429 120.400 -0.073 0.000 2.753 224 K HA 0.313 4.630 4.320 -0.005 0.000 0.185 224 K C -2.337 174.303 176.600 0.067 0.000 1.071 224 K CA -1.141 55.095 56.287 -0.085 0.000 0.999 224 K CB 2.071 34.573 32.500 0.003 0.000 1.244 224 K HN 0.131 nan 8.250 nan 0.000 0.594 225 P HA 0.080 nan 4.420 nan 0.000 0.274 225 P C 0.404 177.753 177.300 0.082 0.000 1.256 225 P CA -0.192 62.973 63.100 0.108 0.000 0.795 225 P CB 0.840 32.593 31.700 0.090 0.000 1.038 226 G N -0.267 108.551 108.800 0.030 0.000 2.483 226 G HA2 0.415 4.372 3.960 -0.005 0.000 0.248 226 G HA3 0.415 4.372 3.960 -0.005 0.000 0.248 226 G C -0.579 174.022 174.900 -0.498 0.000 1.248 226 G CA -0.372 44.585 45.100 -0.238 0.000 0.838 226 G HN 0.339 nan 8.290 nan 0.000 0.566 227 V N 1.966 121.254 119.914 -1.044 0.000 2.459 227 V HA 0.488 4.605 4.120 -0.005 0.000 0.295 227 V C -0.925 174.439 176.094 -1.217 0.000 1.029 227 V CA -0.616 61.009 62.300 -1.126 0.000 0.874 227 V CB 0.947 31.636 31.823 -1.890 0.000 0.985 227 V HN 0.642 nan 8.190 nan 0.000 0.438 228 Y N 0.643 120.527 120.300 -0.694 0.000 2.536 228 Y HA 0.501 5.050 4.550 -0.003 0.000 0.347 228 Y C 0.726 176.313 175.900 -0.521 0.000 1.000 228 Y CA -0.924 56.781 58.100 -0.658 0.000 1.051 228 Y CB 1.840 39.690 38.460 -1.016 0.000 1.259 228 Y HN 0.510 nan 8.280 nan 0.000 0.468 229 T N 2.298 116.803 114.554 -0.080 0.000 2.834 229 T HA 0.085 4.432 4.350 -0.005 0.000 0.298 229 T C 0.001 174.812 174.700 0.185 0.000 0.966 229 T CA -0.523 61.611 62.100 0.057 0.000 1.141 229 T CB 0.129 69.019 68.868 0.037 0.000 0.905 229 T HN 0.372 nan 8.240 nan 0.000 0.535 230 K N 4.031 124.633 120.400 0.337 0.000 2.171 230 K HA 0.196 4.513 4.320 -0.005 0.000 0.274 230 K C 1.101 177.954 176.600 0.422 0.000 1.110 230 K CA -0.321 56.256 56.287 0.483 0.000 0.952 230 K CB -0.154 32.590 32.500 0.407 0.000 1.309 230 K HN 0.386 nan 8.250 nan 0.000 0.414 231 V N 3.272 123.412 119.914 0.378 0.000 2.453 231 V HA -0.374 3.742 4.120 -0.005 0.000 0.252 231 V C 2.339 178.596 176.094 0.272 0.000 1.068 231 V CA 1.972 64.477 62.300 0.341 0.000 1.070 231 V CB -1.041 30.916 31.823 0.223 0.000 0.664 231 V HN 1.004 nan 8.190 nan 0.000 0.461 232 c N 0.019 118.717 118.600 0.163 0.000 2.409 232 c HA -0.144 4.423 4.570 -0.005 0.000 0.284 232 c C 2.150 176.260 174.090 0.033 0.000 1.354 232 c CA 1.063 57.439 56.329 0.078 0.000 1.787 232 c CB -2.170 40.355 42.510 0.025 0.000 1.900 232 c HN 0.653 nan 8.230 nan 0.000 0.520 233 N N -0.876 117.809 118.700 -0.024 0.000 2.494 233 N HA 0.021 4.758 4.740 -0.005 0.000 0.182 233 N C 0.414 175.664 175.510 -0.432 0.000 1.076 233 N CA 0.928 53.814 53.050 -0.273 0.000 0.908 233 N CB -0.089 38.120 38.487 -0.463 0.000 0.967 233 N HN 0.712 nan 8.380 nan 0.000 0.449 234 Y N -1.047 119.315 120.300 0.104 0.000 2.557 234 Y HA 0.206 4.752 4.550 -0.006 0.000 0.247 234 Y C 1.680 177.715 175.900 0.226 0.000 1.164 234 Y CA -0.320 57.893 58.100 0.187 0.000 1.218 234 Y CB 0.275 38.856 38.460 0.202 0.000 1.210 234 Y HN -0.149 nan 8.280 nan 0.000 0.529 235 V N -0.699 119.352 119.914 0.227 0.000 2.332 235 V HA -0.315 3.802 4.120 -0.005 0.000 0.248 235 V C 2.110 178.279 176.094 0.124 0.000 1.055 235 V CA 2.471 64.861 62.300 0.150 0.000 1.038 235 V CB -0.696 31.175 31.823 0.080 0.000 0.651 235 V HN 0.374 nan 8.190 nan 0.000 0.450 236 S N -1.482 114.295 115.700 0.128 0.000 2.356 236 S HA -0.253 4.214 4.470 -0.005 0.000 0.223 236 S C 1.504 176.186 174.600 0.136 0.000 1.032 236 S CA 1.828 60.088 58.200 0.100 0.000 1.005 236 S CB -0.490 62.767 63.200 0.095 0.000 0.867 236 S HN 0.782 nan 8.310 nan 0.000 0.449 237 W N 2.342 123.684 121.300 0.070 0.000 2.355 237 W HA -0.069 4.587 4.660 -0.006 0.000 0.309 237 W C 1.728 178.263 176.519 0.027 0.000 1.206 237 W CA 1.050 58.447 57.345 0.086 0.000 1.284 237 W CB -0.532 29.069 29.460 0.236 0.000 1.145 237 W HN 0.184 nan 8.180 nan 0.000 0.502 238 I N 0.780 121.399 120.570 0.081 0.000 2.127 238 I HA -0.375 3.792 4.170 -0.005 0.000 0.241 238 I C 2.440 178.342 176.117 -0.357 0.000 1.075 238 I CA 1.897 63.067 61.300 -0.217 0.000 1.334 238 I CB -0.679 37.332 38.000 0.019 0.000 1.040 238 I HN -0.051 nan 8.210 nan 0.000 0.405 239 K N 0.341 120.623 120.400 -0.197 0.000 2.026 239 K HA -0.219 4.098 4.320 -0.005 0.000 0.208 239 K C 2.187 178.638 176.600 -0.248 0.000 1.048 239 K CA 1.474 57.637 56.287 -0.207 0.000 0.929 239 K CB -0.171 32.265 32.500 -0.106 0.000 0.713 239 K HN 0.390 nan 8.250 nan 0.000 0.439 240 Q N -0.242 119.425 119.800 -0.222 0.000 2.119 240 Q HA -0.111 4.226 4.340 -0.005 0.000 0.201 240 Q C 2.019 177.832 176.000 -0.312 0.000 0.972 240 Q CA 1.636 57.314 55.803 -0.209 0.000 0.847 240 Q CB -0.029 28.631 28.738 -0.131 0.000 0.903 240 Q HN 0.311 nan 8.270 nan 0.000 0.433 241 T N 1.187 115.430 114.554 -0.519 0.000 2.777 241 T HA -0.061 4.285 4.350 -0.005 0.000 0.266 241 T C 1.883 176.252 174.700 -0.553 0.000 1.040 241 T CA 0.799 62.539 62.100 -0.598 0.000 1.141 241 T CB -0.109 68.147 68.868 -1.021 0.000 0.868 241 T HN 0.189 nan 8.240 nan 0.000 0.444 242 I N 1.418 121.550 120.570 -0.729 0.000 2.226 242 I HA -0.167 4.000 4.170 -0.005 0.000 0.245 242 I C 2.913 178.799 176.117 -0.385 0.000 1.100 242 I CA 1.015 61.768 61.300 -0.912 0.000 1.374 242 I CB -0.458 36.908 38.000 -1.056 0.000 1.057 242 I HN 0.193 nan 8.210 nan 0.000 0.413 243 A N 0.488 123.138 122.820 -0.283 0.000 1.978 243 A HA -0.195 4.122 4.320 -0.005 0.000 0.220 243 A C 2.243 179.777 177.584 -0.083 0.000 1.170 243 A CA 2.102 54.053 52.037 -0.143 0.000 0.636 243 A CB -0.567 18.358 19.000 -0.126 0.000 0.810 243 A HN 0.539 nan 8.150 nan 0.000 0.448 244 S N -1.369 114.272 115.700 -0.099 0.000 2.557 244 S HA 0.244 4.711 4.470 -0.005 0.000 0.223 244 S C 0.363 174.967 174.600 0.007 0.000 0.969 244 S CA -0.655 57.518 58.200 -0.045 0.000 0.927 244 S CB -0.083 63.081 63.200 -0.060 0.000 0.806 244 S HN 0.486 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.735 118.700 0.059 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 245 N CA 0.000 53.163 53.050 0.188 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667