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 3fxi_1_D DATA FIRST_RESID 19 DATA SEQUENCE QKQYWVcNSS DASISYTYcD KMQYPISINV NPcIELKGSK GLLHIFYIPR DATA SEQUENCE RDLKQLYFNL YITVNTMNLP KRKEVIcRGS DDDYSFcRAL KGETVNTTIS DATA SEQUENCE FSFKGIKFSK GKYKCVVEAI SGSPEEMLFc LEFVILHQPN 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 19 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 19 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 20 K N 1.650 121.996 120.400 -0.090 0.000 2.489 20 K HA 0.042 4.361 4.320 -0.001 0.000 0.278 20 K C -0.567 175.818 176.600 -0.358 0.000 1.000 20 K CA 0.312 56.440 56.287 -0.266 0.000 1.012 20 K CB 0.434 32.679 32.500 -0.424 0.000 0.903 20 K HN 0.225 nan 8.250 nan 0.000 0.485 21 Q N 3.052 122.647 119.800 -0.341 0.000 2.256 21 Q HA 0.162 4.502 4.340 -0.001 0.000 0.254 21 Q C -1.306 174.431 176.000 -0.437 0.000 0.916 21 Q CA -0.495 55.147 55.803 -0.269 0.000 0.932 21 Q CB 0.956 29.615 28.738 -0.132 0.000 1.207 21 Q HN 0.452 nan 8.270 nan 0.000 0.426 22 Y N 0.828 120.902 120.300 -0.376 0.000 2.342 22 Y HA 0.216 4.765 4.550 -0.001 0.000 0.334 22 Y C -0.428 175.350 175.900 -0.203 0.000 1.067 22 Y CA -0.813 57.053 58.100 -0.391 0.000 1.128 22 Y CB 0.821 38.778 38.460 -0.838 0.000 1.200 22 Y HN 0.596 nan 8.280 nan 0.000 0.464 23 W N 4.658 125.920 121.300 -0.062 0.000 2.308 23 W HA 0.498 5.158 4.660 -0.001 0.000 0.311 23 W C -0.356 176.207 176.519 0.073 0.000 1.088 23 W CA -0.805 56.539 57.345 -0.003 0.000 1.309 23 W CB 0.772 30.226 29.460 -0.009 0.000 1.229 23 W HN 0.458 nan 8.180 nan 0.000 0.427 24 V N 5.104 124.876 119.914 -0.236 0.000 2.251 24 V HA -0.047 4.073 4.120 -0.001 0.000 0.237 24 V C 0.954 176.579 176.094 -0.782 0.000 1.040 24 V CA 1.714 63.851 62.300 -0.272 0.000 1.005 24 V CB -1.149 30.653 31.823 -0.035 0.000 0.645 24 V HN 0.744 nan 8.190 nan 0.000 0.458 25 c N -1.876 116.168 118.600 -0.928 0.000 3.249 25 c HA 0.540 5.110 4.570 -0.001 0.000 0.350 25 c C -1.264 172.560 174.090 -0.444 0.000 1.431 25 c CA -1.340 54.398 56.329 -0.985 0.000 1.209 25 c CB 0.855 43.093 42.510 -0.454 0.000 1.546 25 c HN 0.516 nan 8.230 nan 0.000 0.450 26 N N 0.150 118.772 118.700 -0.130 0.000 2.225 26 N HA 0.726 5.465 4.740 -0.001 0.000 0.298 26 N C -0.077 175.483 175.510 0.082 0.000 1.076 26 N CA -0.139 52.983 53.050 0.120 0.000 0.792 26 N CB 2.567 41.257 38.487 0.339 0.000 1.498 26 N HN 0.984 nan 8.380 nan 0.000 0.474 27 S N 0.128 115.879 115.700 0.085 0.000 4.400 27 S HA 0.342 4.811 4.470 -0.001 0.000 0.209 27 S C 0.788 175.437 174.600 0.081 0.000 1.056 27 S CA -0.085 58.158 58.200 0.073 0.000 1.814 27 S CB 0.279 63.520 63.200 0.068 0.000 0.808 27 S HN 0.525 nan 8.310 nan 0.000 0.749 28 S N -0.619 115.126 115.700 0.077 0.000 2.687 28 S HA 0.377 4.846 4.470 -0.001 0.000 0.247 28 S C 0.039 174.683 174.600 0.074 0.000 1.050 28 S CA -0.075 58.166 58.200 0.068 0.000 1.063 28 S CB 0.041 63.275 63.200 0.055 0.000 1.039 28 S HN 0.463 nan 8.310 nan 0.000 0.580 29 D N 1.760 122.223 120.400 0.106 0.000 2.463 29 D HA 0.602 5.241 4.640 -0.001 0.000 0.237 29 D C 0.643 177.067 176.300 0.207 0.000 1.013 29 D CA 0.928 55.026 54.000 0.163 0.000 0.910 29 D CB 0.976 41.917 40.800 0.236 0.000 1.080 29 D HN 0.534 nan 8.370 nan 0.000 0.498 30 A N -0.790 122.125 122.820 0.159 0.000 2.583 30 A HA 0.726 5.045 4.320 -0.001 0.000 0.289 30 A C -1.282 176.380 177.584 0.129 0.000 1.151 30 A CA -0.556 51.573 52.037 0.153 0.000 0.695 30 A CB 1.782 20.860 19.000 0.129 0.000 1.290 30 A HN -0.121 nan 8.150 nan 0.000 0.419 31 S N 0.003 115.788 115.700 0.142 0.000 2.707 31 S HA 0.671 5.140 4.470 -0.001 0.000 0.303 31 S C -1.245 173.445 174.600 0.150 0.000 1.132 31 S CA -0.406 57.902 58.200 0.179 0.000 1.046 31 S CB 0.054 63.387 63.200 0.221 0.000 1.004 31 S HN 0.516 nan 8.310 nan 0.000 0.483 32 I N 4.377 125.001 120.570 0.090 0.000 2.378 32 I HA 0.547 4.717 4.170 -0.001 0.000 0.291 32 I C 0.029 176.216 176.117 0.116 0.000 0.992 32 I CA -0.356 61.005 61.300 0.100 0.000 1.154 32 I CB 2.020 40.051 38.000 0.053 0.000 1.315 32 I HN 0.715 nan 8.210 nan 0.000 0.448 33 S N 5.288 121.099 115.700 0.185 0.000 2.607 33 S HA 0.800 5.269 4.470 -0.001 0.000 0.273 33 S C -1.179 173.463 174.600 0.071 0.000 1.148 33 S CA -0.751 57.533 58.200 0.141 0.000 0.833 33 S CB 2.194 65.488 63.200 0.157 0.000 1.130 33 S HN 0.633 nan 8.310 nan 0.000 0.470 34 Y N -1.544 118.653 120.300 -0.171 0.000 2.597 34 Y HA 0.859 5.409 4.550 -0.001 0.000 0.340 34 Y C -0.429 175.378 175.900 -0.155 0.000 1.097 34 Y CA -0.504 57.345 58.100 -0.418 0.000 1.037 34 Y CB 1.102 38.881 38.460 -1.135 0.000 1.305 34 Y HN 1.092 nan 8.280 nan 0.000 0.463 35 T N -1.946 112.579 114.554 -0.049 0.000 2.693 35 T HA 0.648 4.997 4.350 -0.001 0.000 0.278 35 T C -1.706 173.018 174.700 0.040 0.000 0.994 35 T CA -0.808 61.341 62.100 0.082 0.000 1.033 35 T CB 1.404 70.321 68.868 0.083 0.000 1.342 35 T HN 0.624 nan 8.240 nan 0.000 0.538 36 Y N -0.484 119.874 120.300 0.097 0.000 2.457 36 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 36 Y C 1.081 177.016 175.900 0.060 0.000 1.119 36 Y CA -1.080 57.068 58.100 0.079 0.000 1.143 36 Y CB 1.520 40.024 38.460 0.073 0.000 1.230 36 Y HN 1.016 nan 8.280 nan 0.000 0.469 37 c N -1.590 117.134 118.600 0.207 0.000 3.098 37 c HA 0.407 4.976 4.570 -0.001 0.000 0.265 37 c C -0.647 173.519 174.090 0.127 0.000 1.572 37 c CA -0.627 55.781 56.329 0.132 0.000 1.788 37 c CB -1.483 41.081 42.510 0.090 0.000 2.982 37 c HN 0.742 nan 8.230 nan 0.000 0.532 38 D N 0.403 120.905 120.400 0.170 0.000 2.477 38 D HA 0.376 5.016 4.640 -0.001 0.000 0.234 38 D C 0.331 176.673 176.300 0.070 0.000 1.048 38 D CA -0.562 53.514 54.000 0.127 0.000 0.959 38 D CB 1.299 42.206 40.800 0.178 0.000 1.408 38 D HN -0.135 nan 8.370 nan 0.000 0.496 39 K N -0.048 120.370 120.400 0.029 0.000 1.965 39 K HA -0.009 4.311 4.320 -0.001 0.000 0.218 39 K C 0.658 177.198 176.600 -0.100 0.000 1.048 39 K CA 1.148 57.421 56.287 -0.022 0.000 0.960 39 K CB -0.465 32.026 32.500 -0.015 0.000 0.732 39 K HN 0.345 nan 8.250 nan 0.000 0.444 40 M N 1.967 121.470 119.600 -0.161 0.000 2.238 40 M HA 0.015 4.494 4.480 -0.001 0.000 0.350 40 M C -0.416 175.609 176.300 -0.458 0.000 1.321 40 M CA 0.965 56.012 55.300 -0.422 0.000 1.097 40 M CB 0.820 32.999 32.600 -0.701 0.000 1.713 40 M HN 0.086 nan 8.290 nan 0.000 0.455 41 Q N 3.255 122.744 119.800 -0.518 0.000 2.715 41 Q HA 0.233 4.573 4.340 -0.001 0.000 0.399 41 Q C -1.262 174.487 176.000 -0.419 0.000 1.017 41 Q CA -0.302 55.145 55.803 -0.592 0.000 1.077 41 Q CB -0.009 28.220 28.738 -0.849 0.000 1.350 41 Q HN 0.588 nan 8.270 nan 0.000 0.421 42 Y N 2.429 122.745 120.300 0.027 0.000 2.805 42 Y HA -0.038 4.512 4.550 -0.001 0.000 0.331 42 Y C -1.485 174.547 175.900 0.220 0.000 1.241 42 Y CA -1.533 56.626 58.100 0.100 0.000 1.546 42 Y CB -0.257 38.288 38.460 0.141 0.000 1.248 42 Y HN 0.299 nan 8.280 nan 0.000 0.559 43 P HA 0.162 nan 4.420 nan 0.000 0.269 43 P C -0.563 176.937 177.300 0.334 0.000 1.209 43 P CA 0.334 63.597 63.100 0.273 0.000 0.776 43 P CB 1.210 33.019 31.700 0.181 0.000 0.876 44 I N -0.097 120.596 120.570 0.206 0.000 2.769 44 I HA 0.343 4.512 4.170 -0.001 0.000 0.298 44 I C -0.031 176.139 176.117 0.089 0.000 1.128 44 I CA -0.986 60.385 61.300 0.118 0.000 1.031 44 I CB 2.261 40.082 38.000 -0.299 0.000 1.235 44 I HN 0.210 nan 8.210 nan 0.000 0.423 45 S N 5.342 121.129 115.700 0.145 0.000 2.433 45 S HA 0.729 5.199 4.470 -0.001 0.000 0.310 45 S C -0.851 173.802 174.600 0.088 0.000 1.097 45 S CA -0.417 57.877 58.200 0.158 0.000 1.103 45 S CB 0.328 63.684 63.200 0.260 0.000 0.992 45 S HN 0.480 nan 8.310 nan 0.000 0.469 46 I N 4.814 125.423 120.570 0.065 0.000 2.468 46 I HA 0.380 4.550 4.170 -0.001 0.000 0.284 46 I C -1.063 175.089 176.117 0.058 0.000 1.038 46 I CA -0.703 60.609 61.300 0.019 0.000 1.083 46 I CB 1.809 39.756 38.000 -0.088 0.000 1.223 46 I HN 0.525 nan 8.210 nan 0.000 0.443 47 N N 5.023 123.772 118.700 0.081 0.000 2.284 47 N HA 0.658 5.398 4.740 -0.001 0.000 0.300 47 N C -1.200 174.355 175.510 0.075 0.000 1.047 47 N CA -0.584 52.504 53.050 0.062 0.000 0.821 47 N CB 2.859 41.381 38.487 0.059 0.000 1.337 47 N HN 0.138 nan 8.380 nan 0.000 0.482 48 V N 1.821 121.764 119.914 0.048 0.000 2.443 48 V HA 0.488 4.608 4.120 -0.001 0.000 0.293 48 V C -0.902 175.255 176.094 0.104 0.000 1.021 48 V CA -0.773 61.593 62.300 0.110 0.000 0.848 48 V CB 1.021 32.873 31.823 0.048 0.000 0.998 48 V HN 0.699 nan 8.190 nan 0.000 0.424 49 N N 5.971 124.751 118.700 0.134 0.000 2.504 49 N HA 0.558 5.298 4.740 -0.001 0.000 0.280 49 N C -2.790 172.735 175.510 0.025 0.000 1.052 49 N CA -1.036 52.052 53.050 0.064 0.000 0.887 49 N CB 2.941 41.448 38.487 0.033 0.000 1.323 49 N HN 0.434 nan 8.380 nan 0.000 0.509 50 P HA 0.125 nan 4.420 nan 0.000 0.279 50 P C -0.143 177.210 177.300 0.087 0.000 1.282 50 P CA -0.466 62.655 63.100 0.036 0.000 0.788 50 P CB 0.797 32.503 31.700 0.011 0.000 1.139 51 c N 1.307 119.940 118.600 0.054 0.000 2.662 51 c HA 0.152 4.722 4.570 -0.001 0.000 0.420 51 c C 1.079 175.224 174.090 0.092 0.000 1.314 51 c CA -0.639 55.721 56.329 0.052 0.000 1.963 51 c CB -1.574 40.935 42.510 -0.001 0.000 2.686 51 c HN 0.296 nan 8.230 nan 0.000 0.609 52 I N 4.714 125.346 120.570 0.103 0.000 2.880 52 I HA 0.045 4.215 4.170 -0.001 0.000 0.296 52 I C 0.624 176.804 176.117 0.106 0.000 1.220 52 I CA 1.299 62.682 61.300 0.138 0.000 1.435 52 I CB -0.292 37.745 38.000 0.063 0.000 1.339 52 I HN 0.701 nan 8.210 nan 0.000 0.583 53 E N 4.637 124.909 120.200 0.121 0.000 2.244 53 E HA 0.202 4.551 4.350 -0.001 0.000 0.260 53 E C 0.114 176.799 176.600 0.142 0.000 0.884 53 E CA -0.707 55.751 56.400 0.097 0.000 0.777 53 E CB 1.758 31.490 29.700 0.053 0.000 1.197 53 E HN 0.321 nan 8.360 nan 0.000 0.416 54 L N 3.409 124.686 121.223 0.091 0.000 2.549 54 L HA -0.166 4.173 4.340 -0.001 0.000 0.230 54 L C 1.832 178.850 176.870 0.247 0.000 1.162 54 L CA 1.486 56.322 54.840 -0.006 0.000 0.834 54 L CB -0.538 41.129 42.059 -0.653 0.000 0.947 54 L HN 0.376 nan 8.230 nan 0.000 0.452 55 K N -0.766 119.763 120.400 0.214 0.000 2.487 55 K HA 0.440 4.760 4.320 -0.001 0.000 0.192 55 K C 0.585 177.260 176.600 0.125 0.000 1.027 55 K CA 0.580 56.989 56.287 0.203 0.000 1.054 55 K CB 0.001 32.594 32.500 0.155 0.000 0.824 55 K HN 0.042 nan 8.250 nan 0.000 0.510 56 G N -0.018 108.809 108.800 0.044 0.000 3.101 56 G HA2 0.245 4.205 3.960 -0.001 0.000 0.672 56 G HA3 0.245 4.205 3.960 -0.001 0.000 0.672 56 G C -0.749 173.923 174.900 -0.379 0.000 1.331 56 G CA -0.471 44.489 45.100 -0.232 0.000 0.925 56 G HN 0.694 nan 8.290 nan 0.000 0.596 57 S N 0.078 115.313 115.700 -0.775 0.000 2.615 57 S HA 0.945 5.414 4.470 -0.001 0.000 0.269 57 S C -0.998 173.362 174.600 -0.401 0.000 1.161 57 S CA -0.362 57.582 58.200 -0.428 0.000 0.817 57 S CB 2.531 65.612 63.200 -0.198 0.000 1.131 57 S HN 2.181 nan 8.310 nan 0.000 0.467 58 K N -0.490 119.756 120.400 -0.256 0.000 2.589 58 K HA 0.804 5.124 4.320 -0.001 0.000 0.253 58 K C -0.269 176.016 176.600 -0.524 0.000 0.974 58 K CA -0.264 55.798 56.287 -0.375 0.000 0.835 58 K CB 1.268 33.618 32.500 -0.250 0.000 1.272 58 K HN 1.164 nan 8.250 nan 0.000 0.444 59 G N 2.059 110.156 108.800 -1.171 0.000 2.815 59 G HA2 0.608 4.568 3.960 -0.001 0.000 0.305 59 G HA3 0.608 4.568 3.960 -0.001 0.000 0.305 59 G C -1.626 172.748 174.900 -0.877 0.000 1.277 59 G CA -1.235 43.386 45.100 -0.798 0.000 0.795 59 G HN 0.430 nan 8.290 nan 0.000 0.528 60 L N 0.413 121.475 121.223 -0.269 0.000 2.322 60 L HA 0.584 4.924 4.340 -0.001 0.000 0.281 60 L C -0.932 176.086 176.870 0.248 0.000 1.014 60 L CA -0.855 53.978 54.840 -0.011 0.000 0.815 60 L CB 1.925 43.998 42.059 0.022 0.000 1.247 60 L HN 0.384 nan 8.230 nan 0.000 0.421 61 L N 3.719 125.136 121.223 0.323 0.000 2.283 61 L HA 0.377 4.717 4.340 -0.001 0.000 0.281 61 L C -0.373 176.577 176.870 0.133 0.000 1.033 61 L CA 0.017 55.005 54.840 0.248 0.000 0.848 61 L CB 0.461 42.631 42.059 0.185 0.000 1.226 61 L HN 0.469 nan 8.230 nan 0.000 0.429 62 H N 6.290 125.390 119.070 0.050 0.000 2.562 62 H HA 0.475 5.030 4.556 -0.001 0.000 0.314 62 H C -1.125 174.211 175.328 0.014 0.000 1.079 62 H CA -0.252 55.816 56.048 0.034 0.000 1.349 62 H CB 1.032 30.822 29.762 0.048 0.000 1.432 62 H HN 0.696 nan 8.280 nan 0.000 0.479 63 I N 5.397 125.790 120.570 -0.295 0.000 2.646 63 I HA 0.237 4.407 4.170 -0.001 0.000 0.299 63 I C -1.073 174.980 176.117 -0.105 0.000 1.036 63 I CA -0.963 60.254 61.300 -0.139 0.000 1.074 63 I CB 2.213 40.069 38.000 -0.239 0.000 1.258 63 I HN 0.411 nan 8.210 nan 0.000 0.430 64 F N 6.412 126.337 119.950 -0.040 0.000 2.562 64 F HA 0.624 5.151 4.527 -0.001 0.000 0.319 64 F C -1.606 174.265 175.800 0.118 0.000 1.154 64 F CA -0.390 57.635 58.000 0.042 0.000 0.931 64 F CB 1.184 40.264 39.000 0.133 0.000 1.198 64 F HN 0.374 nan 8.300 nan 0.000 0.444 65 Y N 6.065 126.032 120.300 -0.555 0.000 2.638 65 Y HA 0.622 5.172 4.550 -0.000 0.000 0.335 65 Y C -1.858 173.777 175.900 -0.441 0.000 1.155 65 Y CA -1.771 56.122 58.100 -0.344 0.000 1.046 65 Y CB 1.718 40.047 38.460 -0.218 0.000 1.303 65 Y HN 0.588 nan 8.280 nan 0.000 0.460 66 I N 7.146 127.314 120.570 -0.670 0.000 2.595 66 I HA 0.392 4.562 4.170 -0.001 0.000 0.276 66 I C -2.803 172.840 176.117 -0.789 0.000 1.109 66 I CA -2.145 58.832 61.300 -0.538 0.000 1.084 66 I CB 1.470 39.258 38.000 -0.353 0.000 1.206 66 I HN 0.357 nan 8.210 nan 0.000 0.486 67 P HA 0.080 nan 4.420 nan 0.000 0.271 67 P C -0.486 176.592 177.300 -0.370 0.000 1.238 67 P CA 0.010 62.865 63.100 -0.408 0.000 0.794 67 P CB 0.692 32.382 31.700 -0.017 0.000 0.959 68 R N 0.009 120.319 120.500 -0.317 0.000 2.508 68 R HA 0.316 4.656 4.340 -0.001 0.000 0.300 68 R C 0.968 177.191 176.300 -0.129 0.000 0.970 68 R CA -0.013 55.903 56.100 -0.306 0.000 1.102 68 R CB 0.701 30.674 30.300 -0.546 0.000 1.246 68 R HN 0.527 nan 8.270 nan 0.000 0.539 69 R N -0.067 120.392 120.500 -0.068 0.000 2.810 69 R HA 0.291 4.631 4.340 -0.001 0.000 0.266 69 R C -1.349 174.954 176.300 0.005 0.000 1.061 69 R CA -0.912 55.179 56.100 -0.014 0.000 0.943 69 R CB 1.199 31.508 30.300 0.015 0.000 1.237 69 R HN -0.130 nan 8.270 nan 0.000 0.459 70 D N 1.166 121.577 120.400 0.017 0.000 2.255 70 D HA 0.182 4.821 4.640 -0.001 0.000 0.249 70 D C 0.896 177.227 176.300 0.052 0.000 1.078 70 D CA -0.129 53.888 54.000 0.029 0.000 0.896 70 D CB 1.054 41.867 40.800 0.022 0.000 1.194 70 D HN 0.325 nan 8.370 nan 0.000 0.429 71 L N 1.009 122.279 121.223 0.079 0.000 2.610 71 L HA 0.012 4.352 4.340 -0.001 0.000 0.232 71 L C 1.192 178.110 176.870 0.081 0.000 1.149 71 L CA 0.114 55.020 54.840 0.111 0.000 0.872 71 L CB -0.380 41.801 42.059 0.202 0.000 0.992 71 L HN 0.253 nan 8.230 nan 0.000 0.447 72 K N 2.028 122.459 120.400 0.051 0.000 2.440 72 K HA -0.126 4.193 4.320 -0.001 0.000 0.275 72 K C 0.023 176.643 176.600 0.033 0.000 1.082 72 K CA 0.463 56.767 56.287 0.029 0.000 1.135 72 K CB 0.060 32.572 32.500 0.021 0.000 0.864 72 K HN 0.235 nan 8.250 nan 0.000 0.479 73 Q N 1.478 121.289 119.800 0.020 0.000 2.463 73 Q HA -0.230 4.109 4.340 -0.001 0.000 0.299 73 Q C -0.137 175.911 176.000 0.080 0.000 1.353 73 Q CA 0.339 56.158 55.803 0.027 0.000 0.828 73 Q CB -1.175 27.576 28.738 0.023 0.000 1.157 73 Q HN 0.644 nan 8.270 nan 0.000 0.436 74 L N 1.063 122.317 121.223 0.052 0.000 2.476 74 L HA 0.394 4.733 4.340 -0.001 0.000 0.264 74 L C 0.014 176.905 176.870 0.035 0.000 1.224 74 L CA -0.018 54.827 54.840 0.009 0.000 0.821 74 L CB 0.456 42.501 42.059 -0.024 0.000 1.101 74 L HN 0.370 nan 8.230 nan 0.000 0.488 75 Y N 0.388 120.507 120.300 -0.302 0.000 2.527 75 Y HA 0.370 4.919 4.550 -0.001 0.000 0.328 75 Y C -1.932 173.814 175.900 -0.257 0.000 1.216 75 Y CA -1.611 56.289 58.100 -0.333 0.000 1.152 75 Y CB 0.065 38.430 38.460 -0.158 0.000 1.342 75 Y HN 0.299 nan 8.280 nan 0.000 0.465 76 F N 2.700 122.630 119.950 -0.033 0.000 2.425 76 F HA 0.506 5.032 4.527 -0.002 0.000 0.331 76 F C 0.180 175.917 175.800 -0.105 0.000 1.085 76 F CA -1.005 56.898 58.000 -0.162 0.000 1.028 76 F CB 1.436 40.369 39.000 -0.112 0.000 1.177 76 F HN 0.521 nan 8.300 nan 0.000 0.487 77 N N 3.017 121.732 118.700 0.025 0.000 2.392 77 N HA 0.462 5.201 4.740 -0.001 0.000 0.283 77 N C -1.295 174.032 175.510 -0.304 0.000 1.003 77 N CA -0.376 52.599 53.050 -0.126 0.000 0.892 77 N CB 1.895 40.324 38.487 -0.098 0.000 1.193 77 N HN 0.451 nan 8.380 nan 0.000 0.487 78 L N 3.066 124.051 121.223 -0.397 0.000 2.313 78 L HA 0.436 4.776 4.340 -0.001 0.000 0.283 78 L C -0.882 175.684 176.870 -0.507 0.000 1.013 78 L CA -0.816 53.820 54.840 -0.340 0.000 0.816 78 L CB 0.910 42.875 42.059 -0.157 0.000 1.236 78 L HN 0.435 nan 8.230 nan 0.000 0.419 79 Y N 3.788 124.104 120.300 0.028 0.000 2.842 79 Y HA 0.426 4.975 4.550 -0.001 0.000 0.334 79 Y C -0.045 175.881 175.900 0.043 0.000 1.019 79 Y CA -0.844 57.278 58.100 0.037 0.000 1.258 79 Y CB 0.563 39.047 38.460 0.038 0.000 1.106 79 Y HN 0.370 nan 8.280 nan 0.000 0.545 80 I N 1.663 122.306 120.570 0.123 0.000 2.612 80 I HA 0.463 4.633 4.170 -0.001 0.000 0.295 80 I C 0.351 176.555 176.117 0.145 0.000 1.011 80 I CA -0.108 61.264 61.300 0.120 0.000 1.326 80 I CB 1.128 39.178 38.000 0.084 0.000 1.427 80 I HN 0.363 nan 8.210 nan 0.000 0.537 81 T N 3.642 118.293 114.554 0.162 0.000 3.109 81 T HA 0.469 4.818 4.350 -0.001 0.000 0.311 81 T C -0.904 173.866 174.700 0.117 0.000 1.011 81 T CA -0.519 61.657 62.100 0.126 0.000 1.026 81 T CB 1.447 70.370 68.868 0.092 0.000 1.047 81 T HN 0.242 nan 8.240 nan 0.000 0.448 82 V N 4.395 124.348 119.914 0.066 0.000 2.311 82 V HA 0.349 4.468 4.120 -0.001 0.000 0.275 82 V C 0.251 176.269 176.094 -0.127 0.000 1.022 82 V CA -1.193 61.052 62.300 -0.092 0.000 0.830 82 V CB 0.541 32.407 31.823 0.073 0.000 1.012 82 V HN 0.997 nan 8.190 nan 0.000 0.452 83 N N 3.565 122.138 118.700 -0.210 0.000 2.691 83 N HA -0.246 4.493 4.740 -0.001 0.000 0.277 83 N C 1.045 176.524 175.510 -0.052 0.000 1.029 83 N CA 1.383 54.360 53.050 -0.121 0.000 0.798 83 N CB -0.669 37.750 38.487 -0.114 0.000 0.922 83 N HN 1.052 nan 8.380 nan 0.000 0.562 84 T N -1.947 112.589 114.554 -0.030 0.000 9.545 84 T HA -0.301 4.048 4.350 -0.001 0.000 0.344 84 T C 0.362 175.068 174.700 0.009 0.000 1.908 84 T CA 1.706 63.803 62.100 -0.005 0.000 3.011 84 T CB -0.794 68.070 68.868 -0.006 0.000 2.298 84 T HN 0.484 nan 8.240 nan 0.000 0.992 85 M N 1.690 121.296 119.600 0.010 0.000 2.233 85 M HA 0.447 4.926 4.480 -0.001 0.000 0.350 85 M C 0.024 176.354 176.300 0.049 0.000 1.176 85 M CA 0.115 55.433 55.300 0.029 0.000 1.150 85 M CB 0.763 33.382 32.600 0.032 0.000 1.530 85 M HN 0.111 nan 8.290 nan 0.000 0.459 86 N N 2.399 121.131 118.700 0.054 0.000 2.372 86 N HA 0.591 5.330 4.740 -0.001 0.000 0.291 86 N C -1.564 173.991 175.510 0.074 0.000 1.024 86 N CA -0.341 52.752 53.050 0.072 0.000 0.873 86 N CB 1.159 39.687 38.487 0.069 0.000 1.206 86 N HN 0.472 nan 8.380 nan 0.000 0.486 87 L N 2.666 123.940 121.223 0.086 0.000 2.360 87 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 87 L C -1.681 175.232 176.870 0.072 0.000 1.057 87 L CA -1.674 53.209 54.840 0.072 0.000 0.803 87 L CB 0.806 42.907 42.059 0.071 0.000 1.207 87 L HN 0.373 nan 8.230 nan 0.000 0.445 88 P HA 0.000 nan 4.420 nan 0.000 0.271 88 P C -0.852 176.468 177.300 0.035 0.000 1.238 88 P CA -0.370 62.761 63.100 0.051 0.000 0.794 88 P CB 0.396 32.115 31.700 0.032 0.000 0.959 89 K N 1.391 121.809 120.400 0.031 0.000 2.319 89 K HA 0.146 4.465 4.320 -0.001 0.000 0.265 89 K C -0.187 176.356 176.600 -0.095 0.000 1.000 89 K CA 0.039 56.280 56.287 -0.077 0.000 0.943 89 K CB 0.356 32.834 32.500 -0.037 0.000 0.950 89 K HN 0.311 nan 8.250 nan 0.000 0.485 90 R N 2.573 122.973 120.500 -0.166 0.000 2.561 90 R HA 0.194 4.534 4.340 -0.001 0.000 0.297 90 R C -1.112 175.146 176.300 -0.071 0.000 0.969 90 R CA -0.831 55.214 56.100 -0.091 0.000 0.879 90 R CB 1.864 32.118 30.300 -0.078 0.000 1.178 90 R HN 0.478 nan 8.270 nan 0.000 0.445 91 K N 2.667 123.057 120.400 -0.015 0.000 2.293 91 K HA 0.170 4.490 4.320 -0.001 0.000 0.267 91 K C -0.834 175.791 176.600 0.042 0.000 1.010 91 K CA -0.454 55.861 56.287 0.048 0.000 0.875 91 K CB 1.036 33.551 32.500 0.025 0.000 1.106 91 K HN 0.377 nan 8.250 nan 0.000 0.450 92 E N 3.435 123.690 120.200 0.092 0.000 2.129 92 E HA 0.196 4.546 4.350 -0.001 0.000 0.268 92 E C -0.852 175.772 176.600 0.041 0.000 0.900 92 E CA -0.724 55.714 56.400 0.064 0.000 0.755 92 E CB 1.933 31.697 29.700 0.107 0.000 1.117 92 E HN 0.327 nan 8.360 nan 0.000 0.410 93 V N 4.514 124.424 119.914 -0.006 0.000 2.432 93 V HA 0.338 4.458 4.120 -0.001 0.000 0.275 93 V C 0.190 176.255 176.094 -0.048 0.000 1.043 93 V CA -0.675 61.604 62.300 -0.035 0.000 0.925 93 V CB 0.899 32.676 31.823 -0.076 0.000 0.985 93 V HN 0.433 nan 8.190 nan 0.000 0.466 94 I N 2.737 123.261 120.570 -0.077 0.000 2.389 94 I HA 0.527 4.696 4.170 -0.001 0.000 0.288 94 I C -0.073 176.034 176.117 -0.017 0.000 0.999 94 I CA -0.799 60.499 61.300 -0.003 0.000 1.129 94 I CB 0.784 38.776 38.000 -0.012 0.000 1.288 94 I HN 0.840 nan 8.210 nan 0.000 0.444 95 c N 5.269 123.839 118.600 -0.050 0.000 2.173 95 c HA -0.102 4.468 4.570 -0.001 0.000 0.274 95 c C 1.729 175.778 174.090 -0.068 0.000 0.739 95 c CA -0.368 55.915 56.329 -0.078 0.000 2.963 95 c CB -1.634 40.848 42.510 -0.047 0.000 1.685 95 c HN 1.023 nan 8.230 nan 0.000 0.340 96 R N 2.559 123.008 120.500 -0.085 0.000 2.161 96 R HA 0.372 4.711 4.340 -0.001 0.000 0.213 96 R C 1.699 177.960 176.300 -0.065 0.000 1.055 96 R CA 1.287 57.340 56.100 -0.079 0.000 0.996 96 R CB -0.030 30.220 30.300 -0.084 0.000 0.901 96 R HN 1.807 nan 8.270 nan 0.000 0.456 97 G N 0.125 108.888 108.800 -0.062 0.000 2.367 97 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.181 97 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.181 97 G C -0.122 174.750 174.900 -0.047 0.000 1.000 97 G CA -0.037 45.035 45.100 -0.047 0.000 0.693 97 G HN 0.350 nan 8.290 nan 0.000 0.480 98 S N 1.004 116.670 115.700 -0.056 0.000 2.736 98 S HA 0.507 4.977 4.470 -0.001 0.000 0.285 98 S C -0.481 174.083 174.600 -0.061 0.000 1.163 98 S CA 0.386 58.556 58.200 -0.051 0.000 1.025 98 S CB 0.898 64.072 63.200 -0.044 0.000 1.030 98 S HN 0.490 nan 8.310 nan 0.000 0.486 99 D N 3.133 123.498 120.400 -0.059 0.000 2.812 99 D HA -0.118 4.522 4.640 -0.001 0.000 0.237 99 D C -0.435 175.811 176.300 -0.091 0.000 1.162 99 D CA 1.260 55.221 54.000 -0.065 0.000 0.740 99 D CB -0.701 40.066 40.800 -0.055 0.000 1.000 99 D HN 0.635 nan 8.370 nan 0.000 0.416 100 D N 0.171 120.506 120.400 -0.109 0.000 2.360 100 D HA 0.041 4.681 4.640 -0.001 0.000 0.242 100 D C 1.374 177.554 176.300 -0.200 0.000 1.184 100 D CA -0.271 53.635 54.000 -0.156 0.000 0.930 100 D CB 0.717 41.417 40.800 -0.166 0.000 1.161 100 D HN 0.019 nan 8.370 nan 0.000 0.447 101 D N -0.443 119.779 120.400 -0.297 0.000 2.097 101 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 101 D C 0.214 176.273 176.300 -0.401 0.000 0.984 101 D CA 1.209 54.973 54.000 -0.394 0.000 0.826 101 D CB -0.161 40.275 40.800 -0.607 0.000 0.973 101 D HN 0.437 nan 8.370 nan 0.000 0.460 102 Y N 0.343 120.461 120.300 -0.304 0.000 2.301 102 Y HA 0.103 4.652 4.550 -0.001 0.000 0.325 102 Y C 1.911 177.534 175.900 -0.461 0.000 1.203 102 Y CA -0.633 57.180 58.100 -0.478 0.000 1.255 102 Y CB 1.360 39.182 38.460 -1.064 0.000 1.232 102 Y HN -0.126 nan 8.280 nan 0.000 0.501 103 S N 1.647 117.286 115.700 -0.101 0.000 2.461 103 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 103 S C 1.349 175.931 174.600 -0.030 0.000 1.005 103 S CA 0.571 58.743 58.200 -0.047 0.000 0.942 103 S CB -0.661 62.565 63.200 0.044 0.000 0.776 103 S HN 0.729 nan 8.310 nan 0.000 0.514 104 F N 0.659 120.651 119.950 0.071 0.000 2.748 104 F HA 0.343 4.869 4.527 -0.001 0.000 0.299 104 F C 1.899 177.723 175.800 0.040 0.000 1.154 104 F CA -1.088 56.932 58.000 0.034 0.000 1.446 104 F CB -1.497 37.504 39.000 0.001 0.000 1.112 104 F HN 0.180 nan 8.300 nan 0.000 0.584 105 c N 1.008 119.500 118.600 -0.179 0.000 2.435 105 c HA -0.080 4.489 4.570 -0.001 0.000 0.279 105 c C 2.721 176.819 174.090 0.014 0.000 1.321 105 c CA 0.755 57.049 56.329 -0.058 0.000 1.752 105 c CB -1.326 41.091 42.510 -0.155 0.000 1.959 105 c HN 0.507 nan 8.230 nan 0.000 0.500 106 R N 1.141 121.641 120.500 -0.001 0.000 2.285 106 R HA 0.098 4.437 4.340 -0.001 0.000 0.213 106 R C 1.041 177.362 176.300 0.035 0.000 1.068 106 R CA 0.416 56.523 56.100 0.011 0.000 1.004 106 R CB -0.235 30.066 30.300 0.001 0.000 0.873 106 R HN 0.499 nan 8.270 nan 0.000 0.467 107 A N 1.344 124.207 122.820 0.071 0.000 2.540 107 A HA 0.123 4.443 4.320 -0.001 0.000 0.239 107 A C 0.133 177.741 177.584 0.040 0.000 1.061 107 A CA 0.225 52.300 52.037 0.064 0.000 0.758 107 A CB 0.142 19.203 19.000 0.102 0.000 0.991 107 A HN 0.178 nan 8.150 nan 0.000 0.502 108 L N 1.870 123.102 121.223 0.016 0.000 2.416 108 L HA 0.324 4.664 4.340 -0.001 0.000 0.263 108 L C 1.894 178.754 176.870 -0.017 0.000 1.065 108 L CA -0.792 54.049 54.840 0.002 0.000 0.798 108 L CB 0.652 42.709 42.059 -0.004 0.000 1.267 108 L HN 1.008 nan 8.230 nan 0.000 0.467 109 K N 0.890 121.276 120.400 -0.023 0.000 2.071 109 K HA -0.214 4.105 4.320 -0.001 0.000 0.217 109 K C 1.148 177.698 176.600 -0.082 0.000 1.054 109 K CA 2.150 58.408 56.287 -0.048 0.000 0.937 109 K CB -0.255 32.221 32.500 -0.040 0.000 0.719 109 K HN 0.900 nan 8.250 nan 0.000 0.454 110 G N 0.522 109.281 108.800 -0.069 0.000 3.575 110 G HA2 0.029 3.989 3.960 -0.001 0.000 0.273 110 G HA3 0.029 3.989 3.960 -0.001 0.000 0.273 110 G C -0.459 174.391 174.900 -0.083 0.000 1.053 110 G CA -0.428 44.619 45.100 -0.087 0.000 0.803 110 G HN 0.344 nan 8.290 nan 0.000 0.528 111 E N 1.014 121.171 120.200 -0.073 0.000 2.338 111 E HA 0.264 4.614 4.350 -0.001 0.000 0.272 111 E C -0.231 176.305 176.600 -0.107 0.000 1.029 111 E CA -0.250 56.112 56.400 -0.063 0.000 0.872 111 E CB 0.614 30.296 29.700 -0.031 0.000 1.015 111 E HN 0.018 nan 8.360 nan 0.000 0.417 112 T N 3.171 117.662 114.554 -0.105 0.000 2.834 112 T HA 0.161 4.511 4.350 -0.001 0.000 0.298 112 T C -0.426 174.160 174.700 -0.190 0.000 0.966 112 T CA -0.394 61.591 62.100 -0.191 0.000 1.141 112 T CB 0.539 69.344 68.868 -0.105 0.000 0.905 112 T HN 0.193 nan 8.240 nan 0.000 0.535 113 V N 5.185 124.912 119.914 -0.312 0.000 2.275 113 V HA 0.353 4.473 4.120 -0.001 0.000 0.272 113 V C 0.190 176.107 176.094 -0.294 0.000 1.028 113 V CA -0.955 61.222 62.300 -0.206 0.000 0.810 113 V CB 0.657 32.404 31.823 -0.127 0.000 1.043 113 V HN 0.750 nan 8.190 nan 0.000 0.453 114 N N 3.113 121.737 118.700 -0.127 0.000 2.626 114 N HA 0.367 5.107 4.740 -0.001 0.000 0.242 114 N C -0.628 174.855 175.510 -0.045 0.000 1.005 114 N CA 0.140 53.201 53.050 0.019 0.000 0.905 114 N CB 1.714 40.370 38.487 0.282 0.000 1.128 114 N HN 0.636 nan 8.380 nan 0.000 0.512 115 T N 0.755 115.184 114.554 -0.209 0.000 2.887 115 T HA 0.611 4.960 4.350 -0.001 0.000 0.292 115 T C -1.128 173.398 174.700 -0.290 0.000 1.087 115 T CA -0.220 61.786 62.100 -0.156 0.000 1.009 115 T CB 1.075 69.921 68.868 -0.035 0.000 1.203 115 T HN 0.249 nan 8.240 nan 0.000 0.518 116 T N 2.728 117.232 114.554 -0.084 0.000 2.890 116 T HA 0.561 4.911 4.350 -0.001 0.000 0.295 116 T C -0.638 174.079 174.700 0.029 0.000 0.993 116 T CA -0.331 61.762 62.100 -0.012 0.000 0.979 116 T CB 0.201 69.128 68.868 0.099 0.000 0.967 116 T HN 0.460 nan 8.240 nan 0.000 0.441 117 I N 3.162 123.741 120.570 0.016 0.000 2.377 117 I HA 0.390 4.560 4.170 -0.001 0.000 0.293 117 I C 0.723 176.916 176.117 0.127 0.000 0.987 117 I CA -0.652 60.668 61.300 0.034 0.000 1.185 117 I CB 1.674 39.626 38.000 -0.080 0.000 1.341 117 I HN 0.585 nan 8.210 nan 0.000 0.455 118 S N 5.908 121.689 115.700 0.135 0.000 2.585 118 S HA 0.775 5.245 4.470 -0.001 0.000 0.277 118 S C -0.561 174.151 174.600 0.186 0.000 1.241 118 S CA -0.608 57.641 58.200 0.083 0.000 1.041 118 S CB 1.201 64.418 63.200 0.028 0.000 0.987 118 S HN 0.497 nan 8.310 nan 0.000 0.512 119 F N -1.266 118.730 119.950 0.077 0.000 2.650 119 F HA 0.918 5.445 4.527 -0.001 0.000 0.320 119 F C -0.480 175.376 175.800 0.094 0.000 1.091 119 F CA -0.884 57.179 58.000 0.105 0.000 0.962 119 F CB 1.441 40.511 39.000 0.116 0.000 1.363 119 F HN 0.811 nan 8.300 nan 0.000 0.482 120 S N 1.202 117.136 115.700 0.390 0.000 2.580 120 S HA 0.755 5.224 4.470 -0.001 0.000 0.281 120 S C -1.799 173.011 174.600 0.352 0.000 1.129 120 S CA -0.543 57.772 58.200 0.193 0.000 0.862 120 S CB 0.878 64.099 63.200 0.034 0.000 1.090 120 S HN 1.779 nan 8.310 nan 0.000 0.451 121 F N 0.963 120.990 119.950 0.128 0.000 2.799 121 F HA 0.854 5.380 4.527 -0.002 0.000 0.316 121 F C -1.371 174.478 175.800 0.082 0.000 1.155 121 F CA -0.666 57.393 58.000 0.098 0.000 0.916 121 F CB 0.625 39.687 39.000 0.102 0.000 1.294 121 F HN 0.945 nan 8.300 nan 0.000 0.447 122 K N -0.090 120.495 120.400 0.308 0.000 2.772 122 K HA 0.603 4.922 4.320 -0.001 0.000 0.292 122 K C -0.098 176.606 176.600 0.173 0.000 1.049 122 K CA -0.698 55.696 56.287 0.179 0.000 0.846 122 K CB 1.127 33.650 32.500 0.039 0.000 1.514 122 K HN 2.225 nan 8.250 nan 0.000 0.373 123 G N -0.003 108.865 108.800 0.114 0.000 2.195 123 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.224 123 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.224 123 G C -0.308 174.592 174.900 -0.000 0.000 0.990 123 G CA 0.152 45.285 45.100 0.055 0.000 0.639 123 G HN 0.479 nan 8.290 nan 0.000 0.514 124 I N 0.837 121.396 120.570 -0.018 0.000 2.545 124 I HA 0.404 4.573 4.170 -0.001 0.000 0.292 124 I C 0.031 175.915 176.117 -0.389 0.000 1.040 124 I CA -0.965 60.179 61.300 -0.260 0.000 1.068 124 I CB 2.103 39.824 38.000 -0.465 0.000 1.251 124 I HN -0.001 nan 8.210 nan 0.000 0.424 125 K N 6.225 126.410 120.400 -0.359 0.000 2.201 125 K HA 0.506 4.825 4.320 -0.001 0.000 0.278 125 K C -1.642 174.737 176.600 -0.368 0.000 1.027 125 K CA -0.246 55.928 56.287 -0.188 0.000 0.909 125 K CB 0.818 33.291 32.500 -0.045 0.000 1.062 125 K HN 0.305 nan 8.250 nan 0.000 0.465 126 F N 0.950 120.934 119.950 0.056 0.000 2.507 126 F HA 0.304 4.835 4.527 0.006 0.000 0.327 126 F C 0.794 176.747 175.800 0.254 0.000 1.068 126 F CA -0.688 57.362 58.000 0.083 0.000 0.965 126 F CB 1.692 40.599 39.000 -0.154 0.000 1.192 126 F HN 0.411 nan 8.300 nan 0.000 0.476 127 S N 0.620 116.609 115.700 0.482 0.000 2.606 127 S HA 0.121 4.591 4.470 -0.001 0.000 0.257 127 S C -0.139 174.742 174.600 0.468 0.000 1.327 127 S CA -0.741 57.672 58.200 0.355 0.000 0.984 127 S CB 0.486 63.824 63.200 0.229 0.000 0.941 127 S HN 0.553 nan 8.310 nan 0.000 0.576 128 K N -0.057 120.500 120.400 0.263 0.000 2.118 128 K HA 0.553 4.873 4.320 -0.001 0.000 0.267 128 K C 0.245 176.911 176.600 0.110 0.000 0.991 128 K CA 0.078 56.479 56.287 0.191 0.000 0.916 128 K CB 0.497 33.037 32.500 0.067 0.000 1.041 128 K HN 0.841 nan 8.250 nan 0.000 0.455 129 G N 2.056 110.910 108.800 0.090 0.000 2.302 129 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.264 129 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.264 129 G C -1.820 173.046 174.900 -0.057 0.000 1.335 129 G CA -0.831 44.247 45.100 -0.036 0.000 0.982 129 G HN 0.600 nan 8.290 nan 0.000 0.473 130 K N 0.079 120.381 120.400 -0.163 0.000 2.265 130 K HA 0.678 4.998 4.320 -0.001 0.000 0.267 130 K C -1.460 175.005 176.600 -0.225 0.000 0.994 130 K CA -0.676 55.556 56.287 -0.091 0.000 0.860 130 K CB 0.841 33.321 32.500 -0.032 0.000 1.099 130 K HN 0.451 nan 8.250 nan 0.000 0.448 131 Y N 2.899 123.232 120.300 0.054 0.000 2.360 131 Y HA 0.303 4.851 4.550 -0.003 0.000 0.337 131 Y C -0.336 175.593 175.900 0.049 0.000 1.039 131 Y CA -0.624 57.499 58.100 0.039 0.000 1.109 131 Y CB 1.761 40.217 38.460 -0.006 0.000 1.201 131 Y HN 0.510 nan 8.280 nan 0.000 0.458 132 K N 1.721 122.241 120.400 0.200 0.000 2.471 132 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 132 K C -1.802 174.896 176.600 0.164 0.000 0.938 132 K CA -0.596 55.788 56.287 0.163 0.000 0.796 132 K CB 1.462 34.030 32.500 0.114 0.000 1.161 132 K HN 0.635 nan 8.250 nan 0.000 0.425 133 C N 4.394 123.797 119.300 0.171 0.000 2.344 133 C HA 0.581 5.040 4.460 -0.001 0.000 0.326 133 C C -0.740 174.362 174.990 0.187 0.000 1.201 133 C CA -0.510 58.591 59.018 0.138 0.000 1.410 133 C CB 0.260 28.017 27.740 0.029 0.000 2.070 133 C HN 0.714 nan 8.230 nan 0.000 0.445 134 V N 6.535 126.569 119.914 0.200 0.000 2.455 134 V HA 0.301 4.421 4.120 -0.001 0.000 0.273 134 V C 0.325 176.538 176.094 0.199 0.000 1.045 134 V CA 0.091 62.527 62.300 0.227 0.000 0.976 134 V CB 1.447 33.432 31.823 0.270 0.000 0.993 134 V HN 0.718 nan 8.190 nan 0.000 0.475 135 V N 6.488 126.484 119.914 0.137 0.000 2.284 135 V HA 0.431 4.550 4.120 -0.001 0.000 0.274 135 V C 0.117 176.209 176.094 -0.002 0.000 1.023 135 V CA -0.404 61.885 62.300 -0.017 0.000 0.808 135 V CB 1.194 32.900 31.823 -0.196 0.000 1.035 135 V HN 1.008 nan 8.190 nan 0.000 0.445 136 E N 6.049 126.274 120.200 0.041 0.000 2.105 136 E HA 0.641 4.990 4.350 -0.001 0.000 0.285 136 E C -0.070 176.458 176.600 -0.120 0.000 1.055 136 E CA -0.338 56.065 56.400 0.006 0.000 0.843 136 E CB 1.358 31.140 29.700 0.136 0.000 1.067 136 E HN 0.873 nan 8.360 nan 0.000 0.398 137 A N 5.431 128.047 122.820 -0.340 0.000 2.310 137 A HA 0.600 4.919 4.320 -0.001 0.000 0.299 137 A C -0.450 176.895 177.584 -0.399 0.000 1.147 137 A CA -0.519 51.291 52.037 -0.379 0.000 0.818 137 A CB 0.461 18.844 19.000 -1.029 0.000 1.096 137 A HN 0.737 nan 8.150 nan 0.000 0.495 138 I N 1.458 121.753 120.570 -0.458 0.000 2.656 138 I HA 0.552 4.721 4.170 -0.001 0.000 0.292 138 I C 0.006 175.985 176.117 -0.231 0.000 1.144 138 I CA -0.185 60.867 61.300 -0.412 0.000 1.038 138 I CB 2.580 40.164 38.000 -0.693 0.000 1.244 138 I HN 0.879 nan 8.210 nan 0.000 0.420 139 S N 3.254 118.912 115.700 -0.070 0.000 2.661 139 S HA 0.968 5.438 4.470 -0.001 0.000 0.268 139 S C -0.496 174.126 174.600 0.037 0.000 1.162 139 S CA -0.246 57.965 58.200 0.019 0.000 0.817 139 S CB 1.738 64.946 63.200 0.014 0.000 1.141 139 S HN 1.771 nan 8.310 nan 0.000 0.477 140 G N 0.459 109.286 108.800 0.044 0.000 2.619 140 G HA2 0.171 4.130 3.960 -0.001 0.000 0.686 140 G HA3 0.171 4.130 3.960 -0.001 0.000 0.686 140 G C 0.478 175.400 174.900 0.037 0.000 1.256 140 G CA 0.416 45.538 45.100 0.036 0.000 0.826 140 G HN 1.939 nan 8.290 nan 0.000 0.619 141 S N -0.068 115.648 115.700 0.027 0.000 2.348 141 S HA -0.037 4.433 4.470 -0.001 0.000 0.221 141 S C 0.129 174.745 174.600 0.027 0.000 1.033 141 S CA 2.115 60.328 58.200 0.022 0.000 1.010 141 S CB -0.863 62.345 63.200 0.014 0.000 0.891 141 S HN 0.645 nan 8.310 nan 0.000 0.442 142 P HA 0.163 nan 4.420 nan 0.000 0.245 142 P C -0.604 176.722 177.300 0.043 0.000 1.206 142 P CA 0.370 63.489 63.100 0.030 0.000 0.781 142 P CB -0.541 31.174 31.700 0.026 0.000 0.994 143 E N 0.217 120.446 120.200 0.049 0.000 5.482 143 E HA -0.223 4.127 4.350 -0.001 0.000 0.369 143 E C -1.178 175.453 176.600 0.052 0.000 1.136 143 E CA 0.643 57.082 56.400 0.064 0.000 1.145 143 E CB -1.718 28.053 29.700 0.117 0.000 0.781 143 E HN 0.356 nan 8.360 nan 0.000 0.338 144 E N 3.012 123.231 120.200 0.032 0.000 2.416 144 E HA 0.373 4.722 4.350 -0.001 0.000 0.273 144 E C -0.210 176.392 176.600 0.003 0.000 0.935 144 E CA -1.275 55.141 56.400 0.027 0.000 0.784 144 E CB 1.385 31.107 29.700 0.037 0.000 1.301 144 E HN 0.613 nan 8.360 nan 0.000 0.454 145 M N 2.564 122.167 119.600 0.006 0.000 2.251 145 M HA 0.007 4.487 4.480 -0.001 0.000 0.343 145 M C -0.028 176.285 176.300 0.022 0.000 1.245 145 M CA 0.422 55.712 55.300 -0.015 0.000 1.061 145 M CB 0.491 33.102 32.600 0.019 0.000 1.723 145 M HN 0.651 nan 8.290 nan 0.000 0.449 146 L N 5.539 126.738 121.223 -0.041 0.000 2.189 146 L HA 0.269 4.609 4.340 -0.001 0.000 0.199 146 L C -0.347 176.679 176.870 0.260 0.000 1.074 146 L CA 0.613 55.486 54.840 0.055 0.000 0.783 146 L CB 0.383 42.402 42.059 -0.066 0.000 0.955 146 L HN 0.830 nan 8.230 nan 0.000 0.460 147 F N -2.421 117.628 119.950 0.165 0.000 2.741 147 F HA 0.469 4.995 4.527 -0.001 0.000 0.311 147 F C -1.164 174.689 175.800 0.088 0.000 1.149 147 F CA -1.930 56.179 58.000 0.181 0.000 0.930 147 F CB 0.718 39.831 39.000 0.187 0.000 1.312 147 F HN -0.272 nan 8.300 nan 0.000 0.450 148 c N 3.257 122.120 118.600 0.438 0.000 2.482 148 c HA 0.899 5.468 4.570 -0.001 0.000 0.317 148 c C -1.273 172.943 174.090 0.209 0.000 1.197 148 c CA -0.615 55.871 56.329 0.262 0.000 1.432 148 c CB 0.493 43.104 42.510 0.167 0.000 2.062 148 c HN 0.861 nan 8.230 nan 0.000 0.471 149 L N 4.341 125.638 121.223 0.124 0.000 2.401 149 L HA 0.605 4.944 4.340 -0.001 0.000 0.266 149 L C -0.444 176.418 176.870 -0.014 0.000 0.991 149 L CA -0.340 54.439 54.840 -0.100 0.000 0.818 149 L CB 1.957 43.816 42.059 -0.333 0.000 1.321 149 L HN 0.650 nan 8.230 nan 0.000 0.413 150 E N 2.159 122.315 120.200 -0.074 0.000 2.145 150 E HA 0.382 4.732 4.350 -0.001 0.000 0.262 150 E C -1.578 175.002 176.600 -0.034 0.000 0.883 150 E CA -0.629 55.789 56.400 0.030 0.000 0.748 150 E CB 0.989 30.719 29.700 0.050 0.000 1.140 150 E HN 0.290 nan 8.360 nan 0.000 0.417 151 F N 3.044 123.012 119.950 0.030 0.000 2.411 151 F HA 0.246 4.773 4.527 0.000 0.000 0.350 151 F C 0.121 175.953 175.800 0.053 0.000 1.114 151 F CA -0.484 57.539 58.000 0.038 0.000 1.135 151 F CB 1.361 40.337 39.000 -0.041 0.000 1.120 151 F HN 0.144 nan 8.300 nan 0.000 0.495 152 V N 6.148 126.190 119.914 0.214 0.000 2.357 152 V HA 0.395 4.515 4.120 -0.001 0.000 0.284 152 V C -0.398 175.805 176.094 0.182 0.000 1.018 152 V CA -0.753 61.648 62.300 0.168 0.000 0.841 152 V CB 1.609 33.499 31.823 0.112 0.000 0.991 152 V HN 0.637 nan 8.190 nan 0.000 0.437 153 I N 6.188 126.867 120.570 0.181 0.000 2.439 153 I HA 0.459 4.628 4.170 -0.001 0.000 0.285 153 I C -1.310 174.930 176.117 0.205 0.000 1.021 153 I CA -0.647 60.749 61.300 0.160 0.000 1.091 153 I CB 1.168 39.215 38.000 0.078 0.000 1.242 153 I HN 0.326 nan 8.210 nan 0.000 0.439 154 L N 7.415 128.747 121.223 0.182 0.000 2.292 154 L HA 0.403 4.743 4.340 -0.001 0.000 0.284 154 L C -0.377 176.640 176.870 0.245 0.000 1.065 154 L CA -0.284 54.670 54.840 0.190 0.000 0.806 154 L CB 0.525 42.665 42.059 0.135 0.000 1.175 154 L HN 0.623 nan 8.230 nan 0.000 0.431 155 H N 2.776 121.941 119.070 0.159 0.000 2.547 155 H HA 0.470 5.025 4.556 -0.001 0.000 0.342 155 H C -0.791 174.612 175.328 0.124 0.000 1.048 155 H CA -0.548 55.587 56.048 0.145 0.000 1.204 155 H CB 1.439 31.333 29.762 0.220 0.000 1.493 155 H HN 0.510 nan 8.280 nan 0.000 0.511 156 Q N 7.481 127.075 119.800 -0.344 0.000 2.464 156 Q HA 0.347 4.686 4.340 -0.001 0.000 0.256 156 Q C -2.706 173.046 176.000 -0.414 0.000 1.020 156 Q CA -2.261 53.365 55.803 -0.294 0.000 0.716 156 Q CB 1.335 30.019 28.738 -0.090 0.000 1.230 156 Q HN 0.501 nan 8.270 nan 0.000 0.494 157 P HA 0.062 nan 4.420 nan 0.000 0.300 157 P C -0.427 176.845 177.300 -0.046 0.000 1.294 157 P CA -0.148 62.834 63.100 -0.196 0.000 0.757 157 P CB 0.417 32.097 31.700 -0.034 0.000 1.377 158 N N 0.000 118.713 118.700 0.022 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 158 N CA 0.000 53.067 53.050 0.029 0.000 0.885 158 N CB 0.000 38.496 38.487 0.015 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667