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 1hxm_1_G DATA FIRST_RESID 1 DATA SEQUENCE AIELVPEHQT VPVSIGVPAT LRcSMKGEAI GNYYINWYRK TQGNTMTFIY DATA SEQUENCE REKDIYGPGF KDNFQGDIDI AKNLAVLKIL APSERDEGSY YcACDTLGMG DATA SEQUENCE GEYTDKLIFG KGTRVTVEPR SQPHTKPSVF VMKNGTNVAc LVKEFYPKDI DATA SEQUENCE RINLVSSKKI TEFDPAIVIS PSGKYNAVKL GKYEDSNSVT cSVQHDNKTV DATA SEQUENCE HSTDFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.041 52.037 0.008 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 I N 1.229 121.793 120.570 -0.010 0.000 2.428 2 I HA 0.688 4.857 4.170 -0.000 0.000 0.296 2 I C -0.674 175.400 176.117 -0.071 0.000 0.985 2 I CA -0.227 61.043 61.300 -0.051 0.000 1.260 2 I CB 1.426 39.379 38.000 -0.078 0.000 1.389 2 I HN 0.598 nan 8.210 nan 0.000 0.484 3 E N 6.961 127.108 120.200 -0.088 0.000 2.352 3 E HA 0.414 4.764 4.350 -0.000 0.000 0.280 3 E C -2.130 174.419 176.600 -0.085 0.000 0.930 3 E CA -0.750 55.608 56.400 -0.070 0.000 0.765 3 E CB 2.147 31.828 29.700 -0.032 0.000 1.219 3 E HN 0.679 nan 8.360 nan 0.000 0.434 4 L N 3.200 124.379 121.223 -0.073 0.000 2.329 4 L HA 0.612 4.952 4.340 -0.000 0.000 0.279 4 L C -0.983 175.873 176.870 -0.024 0.000 1.014 4 L CA -1.035 53.761 54.840 -0.073 0.000 0.814 4 L CB 1.900 43.894 42.059 -0.108 0.000 1.257 4 L HN 0.354 nan 8.230 nan 0.000 0.424 5 V N 3.938 123.842 119.914 -0.016 0.000 2.482 5 V HA 0.361 4.480 4.120 -0.000 0.000 0.295 5 V C -2.163 173.941 176.094 0.017 0.000 1.026 5 V CA -1.564 60.741 62.300 0.009 0.000 0.856 5 V CB 1.732 33.559 31.823 0.007 0.000 1.001 5 V HN 0.597 nan 8.190 nan 0.000 0.424 6 P HA 0.119 nan 4.420 nan 0.000 0.272 6 P C 0.623 177.919 177.300 -0.007 0.000 1.223 6 P CA 0.091 63.222 63.100 0.052 0.000 0.784 6 P CB 1.736 33.489 31.700 0.087 0.000 0.923 7 E N 1.463 121.610 120.200 -0.087 0.000 2.031 7 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 7 E C 0.145 176.547 176.600 -0.331 0.000 0.994 7 E CA 1.171 57.392 56.400 -0.299 0.000 0.800 7 E CB 0.072 29.451 29.700 -0.535 0.000 0.752 7 E HN 0.562 nan 8.360 nan 0.000 0.447 8 H N -1.156 117.946 119.070 0.053 0.000 2.747 8 H HA 0.208 4.764 4.556 -0.000 0.000 0.371 8 H C 0.421 175.778 175.328 0.047 0.000 1.161 8 H CA -0.555 55.518 56.048 0.042 0.000 1.167 8 H CB 1.592 31.372 29.762 0.030 0.000 1.732 8 H HN 0.123 nan 8.280 nan 0.000 0.544 9 Q N 0.539 120.442 119.800 0.171 0.000 2.049 9 Q HA 0.040 4.380 4.340 -0.000 0.000 0.198 9 Q C -0.091 175.971 176.000 0.104 0.000 0.971 9 Q CA 1.208 57.077 55.803 0.109 0.000 0.833 9 Q CB 0.344 29.132 28.738 0.083 0.000 0.896 9 Q HN 0.466 nan 8.270 nan 0.000 0.434 10 T N 0.441 115.057 114.554 0.103 0.000 2.829 10 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 10 T C -0.961 173.788 174.700 0.081 0.000 0.999 10 T CA -0.530 61.617 62.100 0.080 0.000 0.983 10 T CB 2.228 71.127 68.868 0.052 0.000 0.968 10 T HN -0.193 nan 8.240 nan 0.000 0.446 11 V N 5.684 125.642 119.914 0.073 0.000 2.445 11 V HA 0.370 4.490 4.120 -0.000 0.000 0.283 11 V C -2.301 173.810 176.094 0.028 0.000 1.014 11 V CA -1.765 60.569 62.300 0.057 0.000 0.852 11 V CB 1.579 33.453 31.823 0.084 0.000 1.021 11 V HN 0.715 nan 8.190 nan 0.000 0.435 12 P HA 0.473 nan 4.420 nan 0.000 0.278 12 P C -0.780 176.522 177.300 0.003 0.000 1.238 12 P CA -0.095 63.014 63.100 0.016 0.000 0.794 12 P CB 2.202 33.911 31.700 0.015 0.000 0.955 13 V N -0.695 119.222 119.914 0.005 0.000 3.078 13 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 13 V C -0.572 175.518 176.094 -0.007 0.000 1.138 13 V CA -0.833 61.459 62.300 -0.013 0.000 1.007 13 V CB 1.915 33.716 31.823 -0.037 0.000 1.045 13 V HN 0.479 nan 8.190 nan 0.000 0.432 14 S N 2.612 118.300 115.700 -0.020 0.000 2.537 14 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 14 S C -0.042 174.530 174.600 -0.046 0.000 1.092 14 S CA -0.603 57.584 58.200 -0.021 0.000 1.048 14 S CB 1.413 64.603 63.200 -0.016 0.000 1.053 14 S HN 0.771 nan 8.310 nan 0.000 0.501 15 I N 2.203 122.740 120.570 -0.055 0.000 2.845 15 I HA 0.036 4.206 4.170 -0.000 0.000 0.296 15 I C 1.572 177.641 176.117 -0.080 0.000 1.216 15 I CA 1.056 62.312 61.300 -0.073 0.000 1.438 15 I CB -0.049 37.898 38.000 -0.089 0.000 1.342 15 I HN 1.053 nan 8.210 nan 0.000 0.577 16 G N 4.538 113.285 108.800 -0.089 0.000 2.196 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.268 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.268 16 G C 0.176 175.023 174.900 -0.088 0.000 0.975 16 G CA 0.193 45.238 45.100 -0.091 0.000 0.648 16 G HN 0.470 nan 8.290 nan 0.000 0.538 17 V N 2.322 122.186 119.914 -0.082 0.000 2.318 17 V HA 0.386 4.506 4.120 -0.000 0.000 0.271 17 V C -1.589 174.452 176.094 -0.089 0.000 1.030 17 V CA -1.619 60.636 62.300 -0.075 0.000 0.844 17 V CB 1.344 33.133 31.823 -0.057 0.000 1.015 17 V HN 0.081 nan 8.190 nan 0.000 0.460 18 P HA 0.150 nan 4.420 nan 0.000 0.261 18 P C -0.397 176.841 177.300 -0.102 0.000 1.165 18 P CA 0.693 63.725 63.100 -0.113 0.000 0.759 18 P CB 0.472 32.113 31.700 -0.099 0.000 0.772 19 A N 2.460 125.205 122.820 -0.125 0.000 2.475 19 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 19 A C -0.423 177.080 177.584 -0.135 0.000 1.059 19 A CA -0.410 51.562 52.037 -0.109 0.000 0.710 19 A CB 1.492 20.430 19.000 -0.103 0.000 1.288 19 A HN 0.483 nan 8.150 nan 0.000 0.408 20 T N -0.175 114.312 114.554 -0.112 0.000 2.863 20 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 20 T C -0.672 173.943 174.700 -0.142 0.000 1.009 20 T CA -0.569 61.446 62.100 -0.142 0.000 0.989 20 T CB 0.767 69.569 68.868 -0.108 0.000 1.004 20 T HN 0.520 nan 8.240 nan 0.000 0.455 21 L N 2.475 123.559 121.223 -0.231 0.000 2.322 21 L HA 0.686 5.025 4.340 -0.000 0.000 0.281 21 L C 0.549 177.337 176.870 -0.136 0.000 1.014 21 L CA -0.990 53.728 54.840 -0.203 0.000 0.815 21 L CB 1.731 43.582 42.059 -0.347 0.000 1.247 21 L HN 0.580 nan 8.230 nan 0.000 0.421 22 R N 1.440 121.950 120.500 0.016 0.000 2.892 22 R HA 0.772 5.112 4.340 -0.000 0.000 0.265 22 R C -1.467 174.970 176.300 0.229 0.000 1.025 22 R CA -0.628 55.543 56.100 0.119 0.000 0.982 22 R CB 2.337 32.644 30.300 0.013 0.000 1.185 22 R HN 0.668 nan 8.270 nan 0.000 0.484 23 c N 1.454 120.193 118.600 0.232 0.000 2.924 23 c HA 0.379 4.949 4.570 -0.000 0.000 0.400 23 c C -0.625 173.499 174.090 0.056 0.000 1.032 23 c CA -0.482 55.928 56.329 0.135 0.000 1.236 23 c CB 0.537 43.117 42.510 0.116 0.000 1.660 23 c HN 0.925 nan 8.230 nan 0.000 0.510 24 S N 5.838 121.548 115.700 0.018 0.000 2.616 24 S HA 0.697 5.166 4.470 -0.000 0.000 0.277 24 S C -0.429 174.154 174.600 -0.028 0.000 1.234 24 S CA -0.627 57.573 58.200 0.000 0.000 1.028 24 S CB 1.516 64.716 63.200 0.001 0.000 0.988 24 S HN 1.055 nan 8.310 nan 0.000 0.522 25 M N 2.573 122.152 119.600 -0.034 0.000 2.149 25 M HA 0.427 4.907 4.480 -0.000 0.000 0.342 25 M C -1.300 174.977 176.300 -0.040 0.000 1.068 25 M CA -0.436 54.825 55.300 -0.065 0.000 0.991 25 M CB 0.855 33.401 32.600 -0.091 0.000 1.596 25 M HN 0.500 nan 8.290 nan 0.000 0.439 26 K N 4.321 124.696 120.400 -0.043 0.000 2.389 26 K HA 0.564 4.884 4.320 -0.000 0.000 0.261 26 K C 0.282 176.868 176.600 -0.022 0.000 1.014 26 K CA -0.117 56.157 56.287 -0.022 0.000 0.920 26 K CB 1.260 33.751 32.500 -0.015 0.000 1.149 26 K HN 1.044 nan 8.250 nan 0.000 0.444 27 G N 1.831 110.626 108.800 -0.007 0.000 2.370 27 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.174 27 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.174 27 G C -0.114 174.804 174.900 0.030 0.000 1.002 27 G CA -0.294 44.809 45.100 0.005 0.000 0.730 27 G HN 0.489 nan 8.290 nan 0.000 0.497 28 E N -1.224 119.001 120.200 0.042 0.000 0.000 28 E HA 0.533 4.883 4.350 -0.000 0.000 0.000 28 E C -0.556 176.101 176.600 0.096 0.000 0.000 28 E CA -0.375 56.081 56.400 0.092 0.000 0.000 28 E CB 0.822 30.647 29.700 0.208 0.000 0.000 28 E HN 1.012 nan 8.360 nan 0.000 0.000 29 A N 2.163 125.038 122.820 0.090 0.000 2.409 29 A HA 0.216 4.536 4.320 -0.000 0.000 0.267 29 A C 0.925 178.589 177.584 0.133 0.000 1.127 29 A CA -0.024 52.056 52.037 0.071 0.000 0.795 29 A CB 0.085 19.100 19.000 0.026 0.000 1.061 29 A HN 0.654 nan 8.150 nan 0.000 0.502 30 I N 3.368 124.004 120.570 0.109 0.000 2.399 30 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 30 I C 2.222 178.411 176.117 0.119 0.000 1.146 30 I CA 2.220 63.603 61.300 0.139 0.000 1.412 30 I CB -0.233 37.812 38.000 0.076 0.000 1.076 30 I HN 0.732 nan 8.210 nan 0.000 0.432 31 G N 0.249 109.073 108.800 0.040 0.000 2.475 31 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 31 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 31 G C 1.367 176.182 174.900 -0.141 0.000 1.125 31 G CA 0.909 45.989 45.100 -0.035 0.000 0.755 31 G HN 0.473 nan 8.290 nan 0.000 0.565 32 N N -0.409 118.176 118.700 -0.191 0.000 2.449 32 N HA 0.099 4.838 4.740 -0.000 0.000 0.191 32 N C -0.671 174.414 175.510 -0.709 0.000 1.161 32 N CA 0.389 53.177 53.050 -0.437 0.000 0.863 32 N CB 0.227 38.426 38.487 -0.480 0.000 0.980 32 N HN 0.352 nan 8.380 nan 0.000 0.458 33 Y N -0.955 119.206 120.300 -0.232 0.000 2.602 33 Y HA 0.384 4.934 4.550 -0.000 0.000 0.342 33 Y C -0.464 175.276 175.900 -0.268 0.000 1.029 33 Y CA -0.978 56.989 58.100 -0.221 0.000 1.080 33 Y CB 1.047 39.443 38.460 -0.108 0.000 1.284 33 Y HN -0.136 nan 8.280 nan 0.000 0.485 34 Y N 1.127 121.518 120.300 0.151 0.000 2.409 34 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 34 Y C -0.653 175.281 175.900 0.056 0.000 1.033 34 Y CA -0.912 57.231 58.100 0.071 0.000 1.094 34 Y CB 1.471 39.947 38.460 0.027 0.000 1.210 34 Y HN 0.335 nan 8.280 nan 0.000 0.456 35 I N 3.434 124.145 120.570 0.234 0.000 2.437 35 I HA 0.269 4.438 4.170 -0.000 0.000 0.298 35 I C -0.981 175.190 176.117 0.089 0.000 0.984 35 I CA -0.322 61.051 61.300 0.122 0.000 1.214 35 I CB 1.031 39.146 38.000 0.192 0.000 1.365 35 I HN 0.626 nan 8.210 nan 0.000 0.469 36 N N 4.609 123.282 118.700 -0.045 0.000 2.242 36 N HA 0.562 5.302 4.740 -0.000 0.000 0.292 36 N C -1.929 173.474 175.510 -0.177 0.000 1.125 36 N CA -0.583 52.456 53.050 -0.018 0.000 0.783 36 N CB 1.266 39.795 38.487 0.071 0.000 1.558 36 N HN 0.367 nan 8.380 nan 0.000 0.472 37 W N 1.162 122.403 121.300 -0.099 0.000 2.739 37 W HA 0.534 5.194 4.660 -0.000 0.000 0.331 37 W C -0.967 175.369 176.519 -0.305 0.000 1.049 37 W CA -0.393 56.914 57.345 -0.062 0.000 1.234 37 W CB 0.992 30.416 29.460 -0.060 0.000 1.404 37 W HN 0.400 nan 8.180 nan 0.000 0.477 38 Y N 1.756 122.228 120.300 0.286 0.000 2.602 38 Y HA 0.699 5.249 4.550 -0.000 0.000 0.342 38 Y C 0.192 176.185 175.900 0.155 0.000 1.029 38 Y CA -1.500 56.702 58.100 0.170 0.000 1.080 38 Y CB 2.340 40.966 38.460 0.277 0.000 1.284 38 Y HN 0.392 nan 8.280 nan 0.000 0.485 39 R N 0.367 120.954 120.500 0.145 0.000 2.739 39 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 39 R C -2.099 174.189 176.300 -0.019 0.000 1.010 39 R CA -1.225 54.777 56.100 -0.163 0.000 0.897 39 R CB 1.991 31.825 30.300 -0.778 0.000 1.236 39 R HN 0.574 nan 8.270 nan 0.000 0.466 40 K N 1.747 122.121 120.400 -0.043 0.000 2.450 40 K HA 0.320 4.640 4.320 -0.000 0.000 0.257 40 K C -1.114 175.483 176.600 -0.006 0.000 0.953 40 K CA -0.584 55.728 56.287 0.041 0.000 0.844 40 K CB 2.286 34.876 32.500 0.150 0.000 1.103 40 K HN 0.846 nan 8.250 nan 0.000 0.429 41 T N -0.822 113.746 114.554 0.022 0.000 2.930 41 T HA 0.262 4.612 4.350 -0.000 0.000 0.290 41 T C -0.236 174.495 174.700 0.052 0.000 1.052 41 T CA -1.087 61.040 62.100 0.046 0.000 1.017 41 T CB 1.329 70.239 68.868 0.070 0.000 1.137 41 T HN 0.544 nan 8.240 nan 0.000 0.511 42 Q N 0.615 120.448 119.800 0.055 0.000 2.330 42 Q HA 0.439 4.779 4.340 -0.000 0.000 0.279 42 Q C 1.182 177.209 176.000 0.044 0.000 1.024 42 Q CA 0.448 56.278 55.803 0.045 0.000 0.900 42 Q CB 0.024 28.788 28.738 0.044 0.000 1.221 42 Q HN 1.463 nan 8.270 nan 0.000 0.396 43 G N 2.855 111.677 108.800 0.037 0.000 5.219 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 43 G C -0.343 174.582 174.900 0.042 0.000 1.495 43 G CA -0.004 45.117 45.100 0.036 0.000 0.988 43 G HN 0.739 nan 8.290 nan 0.000 0.707 44 N N 2.602 121.335 118.700 0.055 0.000 2.422 44 N HA 0.494 5.234 4.740 -0.000 0.000 0.264 44 N C -0.553 174.996 175.510 0.064 0.000 1.063 44 N CA 0.495 53.585 53.050 0.068 0.000 0.959 44 N CB 1.305 39.849 38.487 0.094 0.000 1.087 44 N HN 0.456 nan 8.380 nan 0.000 0.483 45 T N 2.056 116.642 114.554 0.054 0.000 2.859 45 T HA 0.244 4.593 4.350 -0.000 0.000 0.281 45 T C 0.730 175.459 174.700 0.049 0.000 1.005 45 T CA -0.465 61.660 62.100 0.042 0.000 1.025 45 T CB 0.825 69.703 68.868 0.017 0.000 0.977 45 T HN 0.504 nan 8.240 nan 0.000 0.458 46 M N 3.633 123.263 119.600 0.050 0.000 3.179 46 M HA -0.158 4.322 4.480 -0.000 0.000 0.169 46 M C 0.164 176.562 176.300 0.165 0.000 1.319 46 M CA 0.259 55.599 55.300 0.066 0.000 0.819 46 M CB -1.516 31.049 32.600 -0.058 0.000 1.251 46 M HN 0.799 nan 8.290 nan 0.000 0.673 47 T N 0.591 115.259 114.554 0.189 0.000 2.902 47 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 47 T C -0.284 174.514 174.700 0.164 0.000 1.009 47 T CA -0.944 61.267 62.100 0.185 0.000 1.051 47 T CB 1.319 70.271 68.868 0.139 0.000 0.999 47 T HN 0.443 nan 8.240 nan 0.000 0.474 48 F N 2.703 122.621 119.950 -0.055 0.000 2.467 48 F HA 0.490 5.017 4.527 -0.000 0.000 0.362 48 F C 0.356 175.745 175.800 -0.685 0.000 1.090 48 F CA -1.238 56.501 58.000 -0.434 0.000 1.202 48 F CB 0.081 38.916 39.000 -0.275 0.000 1.113 48 F HN 0.612 nan 8.300 nan 0.000 0.541 49 I N 4.580 124.176 120.570 -1.623 0.000 3.366 49 I HA 0.133 4.303 4.170 -0.000 0.000 0.267 49 I C -1.015 174.287 176.117 -1.358 0.000 1.149 49 I CA -0.151 60.206 61.300 -1.571 0.000 1.436 49 I CB 0.239 37.637 38.000 -1.004 0.000 1.379 49 I HN 0.545 nan 8.210 nan 0.000 0.460 50 Y N 1.317 120.807 120.300 -1.349 0.000 2.513 50 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 50 Y C -0.833 174.850 175.900 -0.362 0.000 1.055 50 Y CA -1.102 56.465 58.100 -0.888 0.000 1.020 50 Y CB 1.480 39.614 38.460 -0.542 0.000 1.301 50 Y HN -0.118 nan 8.280 nan 0.000 0.453 51 R N 3.846 123.875 120.500 -0.784 0.000 2.621 51 R HA 0.323 4.663 4.340 -0.000 0.000 0.292 51 R C -1.108 174.641 176.300 -0.919 0.000 0.969 51 R CA -0.930 54.889 56.100 -0.469 0.000 0.887 51 R CB 1.528 31.769 30.300 -0.098 0.000 1.180 51 R HN 0.845 nan 8.270 nan 0.000 0.450 52 E N 3.904 123.865 120.200 -0.397 0.000 3.624 52 E HA -0.211 4.139 4.350 -0.000 0.000 0.247 52 E C -1.052 175.453 176.600 -0.158 0.000 0.869 52 E CA 1.121 57.463 56.400 -0.097 0.000 0.946 52 E CB 0.085 29.922 29.700 0.229 0.000 0.880 52 E HN 0.371 nan 8.360 nan 0.000 0.578 53 K N 5.057 125.453 120.400 -0.007 0.000 6.195 53 K HA -0.181 4.138 4.320 -0.000 0.000 0.682 53 K C -0.770 175.852 176.600 0.036 0.000 1.565 53 K CA 1.012 57.361 56.287 0.103 0.000 1.637 53 K CB -1.255 31.309 32.500 0.107 0.000 1.930 53 K HN 0.927 nan 8.250 nan 0.000 0.344 54 D N -0.003 120.536 120.400 0.230 0.000 2.792 54 D HA -0.251 4.389 4.640 -0.000 0.000 0.231 54 D C 0.105 176.519 176.300 0.190 0.000 1.160 54 D CA 1.212 55.420 54.000 0.346 0.000 0.697 54 D CB -0.619 40.363 40.800 0.303 0.000 1.070 54 D HN 0.444 nan 8.370 nan 0.000 0.426 55 I N 1.122 121.591 120.570 -0.168 0.000 2.337 55 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 55 I C 0.125 176.161 176.117 -0.134 0.000 1.041 55 I CA -0.595 60.669 61.300 -0.060 0.000 1.199 55 I CB 0.524 38.461 38.000 -0.105 0.000 1.370 55 I HN -0.174 nan 8.210 nan 0.000 0.470 56 Y N 3.543 123.930 120.300 0.145 0.000 2.496 56 Y HA 0.628 5.178 4.550 -0.000 0.000 0.331 56 Y C 1.035 177.054 175.900 0.198 0.000 1.140 56 Y CA -0.484 57.688 58.100 0.121 0.000 1.166 56 Y CB 1.723 40.294 38.460 0.184 0.000 1.249 56 Y HN 0.498 nan 8.280 nan 0.000 0.479 57 G N 1.010 109.932 108.800 0.204 0.000 2.528 57 G HA2 0.426 4.386 3.960 -0.000 0.000 0.289 57 G HA3 0.426 4.386 3.960 -0.000 0.000 0.289 57 G C -2.849 172.319 174.900 0.447 0.000 1.192 57 G CA -1.874 43.424 45.100 0.331 0.000 0.921 57 G HN 0.334 nan 8.290 nan 0.000 0.512 58 P HA 0.159 nan 4.420 nan 0.000 0.255 58 P C 0.835 178.294 177.300 0.266 0.000 1.173 58 P CA 1.782 65.045 63.100 0.272 0.000 0.780 58 P CB 0.561 32.382 31.700 0.203 0.000 0.758 59 G N 1.994 110.898 108.800 0.173 0.000 2.136 59 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 59 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 59 G C 0.444 175.307 174.900 -0.062 0.000 0.989 59 G CA -0.338 44.775 45.100 0.023 0.000 0.682 59 G HN 0.445 nan 8.290 nan 0.000 0.522 60 F N -0.138 119.909 119.950 0.163 0.000 2.720 60 F HA 0.347 4.874 4.527 -0.000 0.000 0.301 60 F C 2.191 178.121 175.800 0.217 0.000 1.103 60 F CA 0.801 58.961 58.000 0.267 0.000 1.291 60 F CB 0.315 39.431 39.000 0.192 0.000 1.086 60 F HN 0.195 nan 8.300 nan 0.000 0.592 61 K N 0.591 121.059 120.400 0.114 0.000 2.155 61 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 61 K C 1.313 177.773 176.600 -0.233 0.000 1.052 61 K CA 1.537 57.561 56.287 -0.438 0.000 0.948 61 K CB -0.001 32.236 32.500 -0.438 0.000 0.728 61 K HN 0.112 nan 8.250 nan 0.000 0.448 62 D N 0.435 120.784 120.400 -0.086 0.000 2.084 62 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 62 D C 1.674 177.916 176.300 -0.097 0.000 0.985 62 D CA 1.025 54.974 54.000 -0.086 0.000 0.826 62 D CB -0.223 40.539 40.800 -0.064 0.000 0.978 62 D HN 0.233 nan 8.370 nan 0.000 0.456 63 N N -0.653 118.004 118.700 -0.071 0.000 2.368 63 N HA -0.030 4.710 4.740 -0.000 0.000 0.176 63 N C 0.078 175.375 175.510 -0.355 0.000 1.021 63 N CA 0.220 53.137 53.050 -0.221 0.000 0.888 63 N CB 0.401 38.716 38.487 -0.286 0.000 0.995 63 N HN 0.011 nan 8.380 nan 0.000 0.437 64 F N 0.378 120.341 119.950 0.021 0.000 2.509 64 F HA 0.465 4.992 4.527 -0.000 0.000 0.334 64 F C 0.477 176.313 175.800 0.060 0.000 1.060 64 F CA -0.705 57.336 58.000 0.067 0.000 0.997 64 F CB 1.389 40.526 39.000 0.228 0.000 1.271 64 F HN -0.206 nan 8.300 nan 0.000 0.488 65 Q N 0.797 120.732 119.800 0.225 0.000 2.406 65 Q HA 0.421 4.761 4.340 -0.000 0.000 0.244 65 Q C -0.906 175.050 176.000 -0.073 0.000 0.884 65 Q CA -0.433 55.455 55.803 0.141 0.000 0.813 65 Q CB 1.682 30.426 28.738 0.010 0.000 1.368 65 Q HN 0.916 nan 8.270 nan 0.000 0.439 66 G N 2.121 110.731 108.800 -0.316 0.000 2.476 66 G HA2 0.536 4.496 3.960 -0.000 0.000 0.286 66 G HA3 0.536 4.496 3.960 -0.000 0.000 0.286 66 G C -0.818 173.759 174.900 -0.538 0.000 1.177 66 G CA 0.139 44.688 45.100 -0.920 0.000 0.870 66 G HN 0.630 nan 8.290 nan 0.000 0.528 67 D N -1.047 119.171 120.400 -0.304 0.000 2.742 67 D HA 0.245 4.885 4.640 -0.000 0.000 0.262 67 D C -1.087 175.251 176.300 0.064 0.000 1.240 67 D CA -0.408 53.566 54.000 -0.044 0.000 0.752 67 D CB 2.061 42.845 40.800 -0.028 0.000 1.290 67 D HN 0.512 nan 8.370 nan 0.000 0.420 68 I N -0.943 119.690 120.570 0.104 0.000 2.465 68 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 68 I C -0.618 175.547 176.117 0.080 0.000 1.014 68 I CA -0.636 60.734 61.300 0.117 0.000 1.093 68 I CB 2.190 40.274 38.000 0.140 0.000 1.267 68 I HN -0.004 nan 8.210 nan 0.000 0.431 69 D N 6.804 127.247 120.400 0.070 0.000 2.767 69 D HA 0.295 4.935 4.640 -0.000 0.000 0.241 69 D C 1.531 177.858 176.300 0.046 0.000 1.187 69 D CA -0.357 53.672 54.000 0.050 0.000 0.999 69 D CB 0.327 41.152 40.800 0.042 0.000 1.042 69 D HN 0.695 nan 8.370 nan 0.000 0.510 70 I N -0.143 120.456 120.570 0.048 0.000 2.358 70 I HA -0.355 3.815 4.170 -0.000 0.000 0.257 70 I C 2.244 178.379 176.117 0.031 0.000 1.123 70 I CA 1.110 62.434 61.300 0.041 0.000 1.393 70 I CB -0.626 37.397 38.000 0.037 0.000 1.073 70 I HN 0.147 nan 8.210 nan 0.000 0.437 71 A N 1.332 124.169 122.820 0.028 0.000 1.859 71 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 71 A C 2.034 179.630 177.584 0.021 0.000 1.198 71 A CA 2.093 54.143 52.037 0.022 0.000 0.629 71 A CB -0.365 18.647 19.000 0.020 0.000 0.830 71 A HN 0.396 nan 8.150 nan 0.000 0.446 72 K N -0.121 120.293 120.400 0.023 0.000 3.174 72 K HA 0.209 4.529 4.320 -0.000 0.000 0.207 72 K C -0.260 176.354 176.600 0.024 0.000 1.190 72 K CA -0.232 56.068 56.287 0.021 0.000 1.054 72 K CB -0.630 31.881 32.500 0.018 0.000 1.154 72 K HN 0.376 nan 8.250 nan 0.000 0.495 73 N N 0.834 119.550 118.700 0.027 0.000 2.701 73 N HA -0.243 4.497 4.740 -0.000 0.000 0.252 73 N C -1.149 174.379 175.510 0.031 0.000 1.002 73 N CA 0.722 53.788 53.050 0.028 0.000 0.758 73 N CB -0.491 38.007 38.487 0.017 0.000 0.937 73 N HN 0.226 nan 8.380 nan 0.000 0.538 74 L N 0.262 121.512 121.223 0.045 0.000 2.317 74 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 74 L C 0.316 177.248 176.870 0.103 0.000 1.024 74 L CA -0.614 54.264 54.840 0.063 0.000 0.810 74 L CB 1.760 43.853 42.059 0.056 0.000 1.240 74 L HN 0.187 nan 8.230 nan 0.000 0.427 75 A N 4.266 127.176 122.820 0.151 0.000 2.271 75 A HA 0.718 5.037 4.320 -0.000 0.000 0.317 75 A C -0.721 177.122 177.584 0.432 0.000 1.245 75 A CA -0.481 51.719 52.037 0.270 0.000 0.857 75 A CB 0.884 19.994 19.000 0.185 0.000 1.175 75 A HN 0.671 nan 8.150 nan 0.000 0.512 76 V N 1.020 121.113 119.914 0.299 0.000 2.864 76 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 76 V C -0.953 174.997 176.094 -0.240 0.000 1.073 76 V CA -0.964 61.382 62.300 0.077 0.000 0.956 76 V CB 1.595 33.413 31.823 -0.008 0.000 1.023 76 V HN 1.039 nan 8.190 nan 0.000 0.435 77 L N 3.305 124.179 121.223 -0.582 0.000 2.491 77 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 77 L C -0.451 176.165 176.870 -0.424 0.000 0.971 77 L CA -0.325 54.057 54.840 -0.765 0.000 0.857 77 L CB 1.712 42.848 42.059 -1.538 0.000 1.226 77 L HN 0.854 nan 8.230 nan 0.000 0.408 78 K N 6.413 126.666 120.400 -0.245 0.000 2.201 78 K HA 0.580 4.900 4.320 -0.000 0.000 0.278 78 K C -0.863 175.632 176.600 -0.175 0.000 1.027 78 K CA -0.425 55.752 56.287 -0.182 0.000 0.909 78 K CB 1.699 34.115 32.500 -0.138 0.000 1.062 78 K HN 0.523 nan 8.250 nan 0.000 0.465 79 I N 5.037 125.462 120.570 -0.242 0.000 2.312 79 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 79 I C 1.060 176.973 176.117 -0.340 0.000 1.008 79 I CA -0.424 60.620 61.300 -0.427 0.000 1.226 79 I CB 0.826 38.602 38.000 -0.375 0.000 1.371 79 I HN 0.548 nan 8.210 nan 0.000 0.468 80 L N 5.390 126.392 121.223 -0.369 0.000 2.084 80 L HA 0.199 4.539 4.340 -0.000 0.000 0.202 80 L C 1.241 177.979 176.870 -0.220 0.000 1.074 80 L CA 0.697 55.391 54.840 -0.244 0.000 0.757 80 L CB -0.216 41.718 42.059 -0.208 0.000 0.918 80 L HN 0.687 nan 8.230 nan 0.000 0.444 81 A N 0.099 122.763 122.820 -0.261 0.000 2.842 81 A HA 0.560 4.880 4.320 -0.000 0.000 0.339 81 A C -2.503 174.960 177.584 -0.202 0.000 1.177 81 A CA -1.244 50.676 52.037 -0.196 0.000 0.797 81 A CB -0.136 18.768 19.000 -0.160 0.000 1.094 81 A HN -0.066 nan 8.150 nan 0.000 0.474 82 P HA 0.193 nan 4.420 nan 0.000 0.266 82 P C 0.390 177.637 177.300 -0.088 0.000 1.193 82 P CA 0.594 63.614 63.100 -0.133 0.000 0.770 82 P CB 0.951 32.588 31.700 -0.104 0.000 0.836 83 S N 0.293 115.965 115.700 -0.046 0.000 2.776 83 S HA 0.342 4.812 4.470 -0.000 0.000 0.292 83 S C 0.740 175.342 174.600 0.003 0.000 1.187 83 S CA -0.664 57.516 58.200 -0.034 0.000 0.834 83 S CB 0.858 64.034 63.200 -0.041 0.000 1.199 83 S HN 0.214 nan 8.310 nan 0.000 0.514 84 E N 1.161 121.360 120.200 -0.002 0.000 2.038 84 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 84 E C 1.869 178.501 176.600 0.053 0.000 1.000 84 E CA 1.508 57.920 56.400 0.020 0.000 0.803 84 E CB -0.351 29.353 29.700 0.007 0.000 0.750 84 E HN 0.562 nan 8.360 nan 0.000 0.448 85 R N 0.796 121.325 120.500 0.049 0.000 2.303 85 R HA -0.114 4.226 4.340 -0.000 0.000 0.225 85 R C 0.705 177.088 176.300 0.139 0.000 1.114 85 R CA 1.124 57.269 56.100 0.074 0.000 1.007 85 R CB -0.141 30.187 30.300 0.046 0.000 0.861 85 R HN 0.245 nan 8.270 nan 0.000 0.471 86 D N 0.343 120.843 120.400 0.166 0.000 2.339 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.217 86 D C 0.140 176.640 176.300 0.332 0.000 1.050 86 D CA 0.268 54.452 54.000 0.307 0.000 0.856 86 D CB 0.157 41.114 40.800 0.261 0.000 0.922 86 D HN 0.309 nan 8.370 nan 0.000 0.518 87 E N 0.591 120.918 120.200 0.211 0.000 2.259 87 E HA 0.409 4.759 4.350 -0.000 0.000 0.281 87 E C 0.228 176.943 176.600 0.191 0.000 1.037 87 E CA -0.250 56.268 56.400 0.196 0.000 0.854 87 E CB 0.670 30.444 29.700 0.123 0.000 1.051 87 E HN 0.148 nan 8.360 nan 0.000 0.409 88 G N 2.293 111.225 108.800 0.220 0.000 2.344 88 G HA2 0.081 4.041 3.960 -0.000 0.000 0.282 88 G HA3 0.081 4.041 3.960 -0.000 0.000 0.282 88 G C -1.237 173.736 174.900 0.122 0.000 1.281 88 G CA -0.663 44.507 45.100 0.117 0.000 0.877 88 G HN 0.458 nan 8.290 nan 0.000 0.494 89 S N -0.621 115.059 115.700 -0.032 0.000 2.525 89 S HA 0.738 5.208 4.470 -0.000 0.000 0.290 89 S C -1.449 172.935 174.600 -0.360 0.000 1.152 89 S CA -0.216 57.911 58.200 -0.122 0.000 1.072 89 S CB 1.141 64.219 63.200 -0.204 0.000 1.027 89 S HN 0.418 nan 8.310 nan 0.000 0.500 90 Y N 1.246 121.392 120.300 -0.256 0.000 2.341 90 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 90 Y C -0.834 174.995 175.900 -0.117 0.000 0.965 90 Y CA -0.764 57.315 58.100 -0.035 0.000 1.108 90 Y CB 1.141 39.685 38.460 0.139 0.000 1.180 90 Y HN 0.578 nan 8.280 nan 0.000 0.458 91 Y N 1.667 122.225 120.300 0.431 0.000 2.393 91 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 91 Y C -0.207 175.782 175.900 0.149 0.000 0.988 91 Y CA -1.453 56.845 58.100 0.331 0.000 1.078 91 Y CB 1.319 39.988 38.460 0.347 0.000 1.203 91 Y HN 0.599 nan 8.280 nan 0.000 0.453 92 c N 1.142 119.701 118.600 -0.067 0.000 2.329 92 c HA 0.994 5.564 4.570 -0.000 0.000 0.329 92 c C 0.138 174.019 174.090 -0.348 0.000 1.275 92 c CA -0.890 55.032 56.329 -0.679 0.000 1.726 92 c CB -0.219 41.679 42.510 -1.019 0.000 2.291 92 c HN 0.961 nan 8.230 nan 0.000 0.514 93 A N 1.984 124.542 122.820 -0.437 0.000 2.475 93 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 93 A C -0.869 176.507 177.584 -0.346 0.000 1.059 93 A CA -0.352 51.350 52.037 -0.558 0.000 0.710 93 A CB 1.110 19.469 19.000 -1.068 0.000 1.288 93 A HN 1.037 nan 8.150 nan 0.000 0.408 94 C N 1.384 120.503 119.300 -0.302 0.000 2.802 94 C HA 0.868 5.328 4.460 -0.000 0.000 0.307 94 C C -1.276 173.692 174.990 -0.037 0.000 1.222 94 C CA -0.617 58.310 59.018 -0.152 0.000 1.580 94 C CB 1.896 29.481 27.740 -0.258 0.000 2.119 94 C HN 0.941 nan 8.230 nan 0.000 0.479 95 D N 0.142 120.635 120.400 0.155 0.000 2.645 95 D HA 0.448 5.088 4.640 -0.000 0.000 0.228 95 D C -0.593 175.912 176.300 0.341 0.000 1.148 95 D CA -0.150 53.992 54.000 0.236 0.000 0.860 95 D CB 1.314 42.222 40.800 0.180 0.000 1.548 95 D HN 0.561 nan 8.370 nan 0.000 0.460 96 T N -1.150 113.528 114.554 0.207 0.000 2.828 96 T HA 0.163 4.513 4.350 -0.000 0.000 0.290 96 T C 1.356 175.972 174.700 -0.141 0.000 1.019 96 T CA -0.679 61.329 62.100 -0.153 0.000 1.031 96 T CB 0.777 69.469 68.868 -0.294 0.000 1.001 96 T HN 0.183 nan 8.240 nan 0.000 0.531 97 L N 1.276 122.288 121.223 -0.351 0.000 2.072 97 L HA 0.307 4.647 4.340 -0.000 0.000 0.205 97 L C 1.757 178.556 176.870 -0.117 0.000 1.079 97 L CA 1.948 56.635 54.840 -0.256 0.000 0.752 97 L CB -1.225 40.608 42.059 -0.377 0.000 0.906 97 L HN 1.240 nan 8.230 nan 0.000 0.436 98 G N -0.595 107.995 108.800 -0.350 0.000 2.409 98 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.231 98 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.231 98 G C -0.486 174.159 174.900 -0.425 0.000 3.185 98 G CA -0.427 44.408 45.100 -0.442 0.000 0.941 98 G HN 0.012 nan 8.290 nan 0.000 0.556 99 M N 2.258 121.475 119.600 -0.639 0.000 2.513 99 M HA 0.499 4.979 4.480 -0.000 0.000 0.341 99 M C 1.192 177.411 176.300 -0.136 0.000 1.689 99 M CA -0.449 54.659 55.300 -0.320 0.000 1.202 99 M CB 0.168 32.594 32.600 -0.289 0.000 1.996 99 M HN 1.032 nan 8.290 nan 0.000 0.458 100 G N 4.692 113.463 108.800 -0.049 0.000 2.279 100 G HA2 0.343 4.303 3.960 -0.000 0.000 0.285 100 G HA3 0.343 4.303 3.960 -0.000 0.000 0.285 100 G C 0.433 175.372 174.900 0.065 0.000 0.910 100 G CA 0.360 45.480 45.100 0.033 0.000 1.477 100 G HN 1.190 nan 8.290 nan 0.000 0.385 101 G N 1.676 110.566 108.800 0.150 0.000 2.704 101 G HA2 0.435 4.395 3.960 -0.000 0.000 0.118 101 G HA3 0.435 4.395 3.960 -0.000 0.000 0.118 101 G C 0.363 175.347 174.900 0.140 0.000 1.197 101 G CA 0.237 45.415 45.100 0.130 0.000 1.152 101 G HN 0.536 nan 8.290 nan 0.000 0.571 102 E N -0.264 120.010 120.200 0.124 0.000 2.583 102 E HA 0.216 4.566 4.350 -0.000 0.000 0.213 102 E C 0.194 176.795 176.600 0.001 0.000 0.989 102 E CA -0.659 55.760 56.400 0.032 0.000 0.991 102 E CB -0.120 29.589 29.700 0.015 0.000 1.040 102 E HN 0.671 nan 8.360 nan 0.000 0.481 103 Y N 1.057 121.354 120.300 -0.006 0.000 2.914 103 Y HA -0.005 4.545 4.550 -0.000 0.000 0.348 103 Y C 0.406 176.306 175.900 0.000 0.000 1.278 103 Y CA 0.238 58.337 58.100 -0.002 0.000 1.491 103 Y CB 0.232 38.689 38.460 -0.004 0.000 1.334 103 Y HN -0.129 nan 8.280 nan 0.000 0.650 104 T N 2.088 116.626 114.554 -0.027 0.000 2.799 104 T HA 0.101 4.451 4.350 -0.000 0.000 0.286 104 T C -0.453 174.218 174.700 -0.049 0.000 0.973 104 T CA -0.799 61.233 62.100 -0.113 0.000 1.035 104 T CB 0.196 69.050 68.868 -0.022 0.000 0.932 104 T HN 0.735 nan 8.240 nan 0.000 0.469 105 D N 4.108 124.416 120.400 -0.153 0.000 2.671 105 D HA 0.159 4.799 4.640 -0.000 0.000 0.228 105 D C 0.212 176.531 176.300 0.031 0.000 1.102 105 D CA -0.022 53.966 54.000 -0.020 0.000 1.044 105 D CB -0.117 40.629 40.800 -0.089 0.000 1.113 105 D HN 0.615 nan 8.370 nan 0.000 0.480 106 K N 0.088 120.530 120.400 0.069 0.000 2.156 106 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 106 K C -0.325 176.294 176.600 0.033 0.000 0.955 106 K CA -0.909 55.404 56.287 0.042 0.000 0.855 106 K CB 1.738 34.262 32.500 0.039 0.000 1.101 106 K HN -0.030 nan 8.250 nan 0.000 0.434 107 L N 2.469 123.677 121.223 -0.024 0.000 2.421 107 L HA 0.419 4.759 4.340 -0.000 0.000 0.263 107 L C -0.126 176.663 176.870 -0.135 0.000 1.122 107 L CA -0.928 53.829 54.840 -0.138 0.000 0.804 107 L CB 0.843 42.703 42.059 -0.331 0.000 1.150 107 L HN 0.589 nan 8.230 nan 0.000 0.457 108 I N 1.628 122.074 120.570 -0.206 0.000 2.411 108 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 108 I C -0.588 175.407 176.117 -0.203 0.000 1.012 108 I CA -0.310 60.914 61.300 -0.126 0.000 1.119 108 I CB 1.252 39.178 38.000 -0.124 0.000 1.261 108 I HN 0.308 nan 8.210 nan 0.000 0.448 109 F N 3.501 123.404 119.950 -0.077 0.000 2.380 109 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 109 F C 1.182 176.956 175.800 -0.045 0.000 1.136 109 F CA 0.102 58.060 58.000 -0.069 0.000 1.171 109 F CB 1.202 40.146 39.000 -0.093 0.000 1.230 109 F HN 0.337 nan 8.300 nan 0.000 0.554 110 G N 0.957 109.897 108.800 0.233 0.000 2.489 110 G HA2 0.425 4.385 3.960 -0.000 0.000 0.327 110 G HA3 0.425 4.385 3.960 -0.000 0.000 0.327 110 G C -1.226 173.814 174.900 0.232 0.000 1.189 110 G CA -0.957 44.227 45.100 0.140 0.000 0.962 110 G HN 0.432 nan 8.290 nan 0.000 0.486 111 K N -0.157 120.342 120.400 0.164 0.000 2.355 111 K HA 0.302 4.622 4.320 -0.000 0.000 0.270 111 K C 0.916 177.641 176.600 0.210 0.000 1.003 111 K CA 0.037 56.437 56.287 0.189 0.000 0.957 111 K CB 0.890 33.459 32.500 0.116 0.000 0.939 111 K HN 0.506 nan 8.250 nan 0.000 0.482 112 G N 0.384 109.312 108.800 0.213 0.000 2.606 112 G HA2 0.153 4.113 3.960 -0.000 0.000 0.252 112 G HA3 0.153 4.113 3.960 -0.000 0.000 0.252 112 G C -0.505 174.352 174.900 -0.071 0.000 1.206 112 G CA -0.266 44.715 45.100 -0.199 0.000 0.861 112 G HN 0.474 nan 8.290 nan 0.000 0.561 113 T N -0.945 113.571 114.554 -0.065 0.000 2.809 113 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 113 T C -0.086 174.657 174.700 0.072 0.000 0.992 113 T CA -0.816 61.317 62.100 0.055 0.000 0.957 113 T CB 0.910 69.851 68.868 0.121 0.000 0.942 113 T HN 0.599 nan 8.240 nan 0.000 0.439 114 R N 3.829 124.372 120.500 0.072 0.000 2.265 114 R HA 0.589 4.929 4.340 -0.000 0.000 0.314 114 R C -0.265 176.107 176.300 0.120 0.000 1.053 114 R CA -0.618 55.541 56.100 0.098 0.000 0.931 114 R CB 0.690 31.032 30.300 0.070 0.000 1.024 114 R HN 0.645 nan 8.270 nan 0.000 0.457 115 V N 1.527 121.542 119.914 0.170 0.000 2.459 115 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 115 V C -0.427 175.738 176.094 0.118 0.000 1.029 115 V CA -0.551 61.819 62.300 0.116 0.000 0.874 115 V CB 1.705 33.567 31.823 0.064 0.000 0.985 115 V HN 0.883 nan 8.190 nan 0.000 0.438 116 T N 2.155 116.756 114.554 0.079 0.000 2.792 116 T HA 0.736 5.085 4.350 -0.000 0.000 0.280 116 T C -0.438 174.299 174.700 0.063 0.000 0.990 116 T CA -0.669 61.477 62.100 0.076 0.000 0.960 116 T CB 1.303 70.211 68.868 0.067 0.000 0.939 116 T HN 0.782 nan 8.240 nan 0.000 0.439 117 V N 3.458 123.412 119.914 0.067 0.000 2.394 117 V HA 0.518 4.638 4.120 -0.000 0.000 0.282 117 V C -0.104 176.022 176.094 0.054 0.000 1.031 117 V CA -0.609 61.719 62.300 0.046 0.000 0.881 117 V CB 1.171 33.017 31.823 0.039 0.000 0.982 117 V HN 0.874 nan 8.190 nan 0.000 0.451 118 E N 4.760 124.987 120.200 0.046 0.000 2.317 118 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 118 E C -2.680 173.924 176.600 0.006 0.000 0.885 118 E CA -1.998 54.446 56.400 0.073 0.000 0.760 118 E CB 2.622 32.400 29.700 0.131 0.000 1.227 118 E HN 0.352 nan 8.360 nan 0.000 0.434 119 P HA -0.023 nan 4.420 nan 0.000 0.272 119 P C -0.268 177.012 177.300 -0.033 0.000 1.243 119 P CA 0.087 63.109 63.100 -0.130 0.000 0.803 119 P CB 0.438 31.961 31.700 -0.295 0.000 0.974 120 R N -0.721 119.720 120.500 -0.098 0.000 2.532 120 R HA 0.510 4.849 4.340 -0.000 0.000 0.272 120 R C 0.023 176.259 176.300 -0.106 0.000 1.032 120 R CA -0.686 55.370 56.100 -0.073 0.000 1.089 120 R CB 0.181 30.423 30.300 -0.097 0.000 1.098 120 R HN 0.226 nan 8.270 nan 0.000 0.526 121 S N 0.986 116.677 115.700 -0.016 0.000 2.544 121 S HA -0.021 4.449 4.470 -0.000 0.000 0.290 121 S C -0.551 173.961 174.600 -0.147 0.000 1.276 121 S CA 0.003 58.219 58.200 0.027 0.000 1.075 121 S CB -0.002 63.237 63.200 0.065 0.000 0.849 121 S HN 0.651 nan 8.310 nan 0.000 0.494 122 Q N 3.700 123.305 119.800 -0.325 0.000 2.707 122 Q HA 0.656 4.996 4.340 -0.000 0.000 0.307 122 Q C -3.164 172.755 176.000 -0.134 0.000 0.934 122 Q CA -2.208 53.401 55.803 -0.324 0.000 0.753 122 Q CB 0.313 28.747 28.738 -0.507 0.000 1.478 122 Q HN 0.307 nan 8.270 nan 0.000 0.458 123 P HA 0.109 nan 4.420 nan 0.000 0.271 123 P C -0.970 176.486 177.300 0.260 0.000 1.216 123 P CA 0.031 63.167 63.100 0.060 0.000 0.776 123 P CB 0.310 32.023 31.700 0.022 0.000 0.881 124 H N 0.292 119.492 119.070 0.216 0.000 2.822 124 H HA 0.238 4.794 4.556 -0.000 0.000 0.373 124 H C -0.056 175.428 175.328 0.261 0.000 1.223 124 H CA 0.050 56.289 56.048 0.319 0.000 1.436 124 H CB 0.513 30.399 29.762 0.208 0.000 1.439 124 H HN 0.322 nan 8.280 nan 0.000 0.618 125 T N 1.967 116.796 114.554 0.459 0.000 3.109 125 T HA 0.097 4.447 4.350 -0.000 0.000 0.311 125 T C -0.527 174.402 174.700 0.381 0.000 1.011 125 T CA -0.930 61.375 62.100 0.342 0.000 1.026 125 T CB 1.616 70.652 68.868 0.280 0.000 1.047 125 T HN 0.443 nan 8.240 nan 0.000 0.448 126 K N 4.649 125.224 120.400 0.291 0.000 2.412 126 K HA 0.278 4.598 4.320 -0.000 0.000 0.281 126 K C -2.178 174.564 176.600 0.236 0.000 1.027 126 K CA -1.267 55.185 56.287 0.275 0.000 0.989 126 K CB 0.506 33.117 32.500 0.185 0.000 0.935 126 K HN 0.238 nan 8.250 nan 0.000 0.475 127 P HA 0.156 nan 4.420 nan 0.000 0.280 127 P C -1.137 176.234 177.300 0.118 0.000 1.272 127 P CA -0.641 62.545 63.100 0.144 0.000 0.819 127 P CB 1.305 33.010 31.700 0.008 0.000 1.122 128 S N -0.636 115.088 115.700 0.039 0.000 2.593 128 S HA 0.559 5.029 4.470 -0.000 0.000 0.297 128 S C -0.293 173.983 174.600 -0.540 0.000 1.112 128 S CA -0.656 57.367 58.200 -0.294 0.000 1.043 128 S CB 1.193 64.284 63.200 -0.182 0.000 1.054 128 S HN 0.269 nan 8.310 nan 0.000 0.516 129 V N 2.830 122.041 119.914 -1.171 0.000 2.569 129 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 129 V C -1.421 174.052 176.094 -1.036 0.000 1.044 129 V CA -0.531 61.331 62.300 -0.730 0.000 0.874 129 V CB 0.856 32.497 31.823 -0.304 0.000 1.002 129 V HN 0.820 nan 8.190 nan 0.000 0.424 130 F N 3.309 123.138 119.950 -0.201 0.000 2.598 130 F HA 0.841 5.368 4.527 -0.000 0.000 0.327 130 F C -0.058 175.710 175.800 -0.053 0.000 1.057 130 F CA -1.220 56.702 58.000 -0.130 0.000 0.957 130 F CB 2.185 41.108 39.000 -0.129 0.000 1.278 130 F HN 0.312 nan 8.300 nan 0.000 0.484 131 V N 4.408 124.421 119.914 0.165 0.000 2.612 131 V HA 0.614 4.734 4.120 -0.000 0.000 0.301 131 V C -1.142 175.011 176.094 0.098 0.000 1.059 131 V CA -0.702 61.660 62.300 0.103 0.000 0.886 131 V CB 1.653 33.510 31.823 0.057 0.000 1.007 131 V HN 0.724 nan 8.190 nan 0.000 0.426 132 M N 5.009 124.661 119.600 0.087 0.000 2.508 132 M HA 0.727 5.206 4.480 -0.000 0.000 0.327 132 M C -1.080 175.264 176.300 0.074 0.000 1.160 132 M CA -0.670 54.672 55.300 0.070 0.000 0.980 132 M CB 2.073 34.706 32.600 0.056 0.000 1.693 132 M HN 0.554 nan 8.290 nan 0.000 0.452 133 K N 1.179 121.618 120.400 0.065 0.000 2.409 133 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 133 K C -0.767 175.869 176.600 0.060 0.000 1.036 133 K CA -1.007 55.324 56.287 0.072 0.000 0.871 133 K CB 1.686 34.228 32.500 0.070 0.000 1.374 133 K HN 0.762 nan 8.250 nan 0.000 0.459 134 N N 0.466 119.205 118.700 0.064 0.000 3.506 134 N HA 0.092 4.832 4.740 -0.000 0.000 0.174 134 N C -1.174 174.367 175.510 0.053 0.000 1.488 134 N CA 0.478 53.559 53.050 0.051 0.000 0.834 134 N CB 0.744 39.259 38.487 0.046 0.000 1.677 134 N HN 0.863 nan 8.380 nan 0.000 0.654 135 G N 3.011 111.842 108.800 0.051 0.000 2.292 135 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.221 135 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.221 135 G C 0.936 175.869 174.900 0.055 0.000 0.657 135 G CA 1.572 46.700 45.100 0.048 0.000 1.036 135 G HN 1.933 nan 8.290 nan 0.000 0.309 136 T N -1.877 112.720 114.554 0.072 0.000 9.639 136 T HA -0.347 4.003 4.350 -0.000 0.000 0.362 136 T C 0.541 175.295 174.700 0.090 0.000 1.812 136 T CA 2.258 64.407 62.100 0.082 0.000 2.782 136 T CB -1.822 67.066 68.868 0.034 0.000 2.606 136 T HN 1.455 nan 8.240 nan 0.000 1.105 137 N N 1.094 119.846 118.700 0.087 0.000 2.408 137 N HA 0.562 5.302 4.740 -0.000 0.000 0.257 137 N C -1.011 174.590 175.510 0.151 0.000 1.064 137 N CA -0.200 52.910 53.050 0.100 0.000 0.952 137 N CB 1.592 40.129 38.487 0.084 0.000 1.093 137 N HN 0.444 nan 8.380 nan 0.000 0.490 138 V N 1.179 121.230 119.914 0.229 0.000 2.638 138 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 138 V C -0.524 175.708 176.094 0.229 0.000 1.052 138 V CA -0.965 61.477 62.300 0.238 0.000 0.885 138 V CB 1.661 33.656 31.823 0.286 0.000 0.999 138 V HN 0.660 nan 8.190 nan 0.000 0.424 139 A N 2.833 125.745 122.820 0.154 0.000 2.343 139 A HA 0.683 5.003 4.320 -0.000 0.000 0.308 139 A C -0.573 177.075 177.584 0.107 0.000 1.092 139 A CA -0.423 51.697 52.037 0.138 0.000 0.751 139 A CB 1.388 20.458 19.000 0.117 0.000 1.203 139 A HN 0.987 nan 8.150 nan 0.000 0.452 140 c N 3.527 122.185 118.600 0.096 0.000 2.369 140 c HA 0.707 5.277 4.570 -0.000 0.000 0.358 140 c C -0.360 173.774 174.090 0.074 0.000 1.274 140 c CA -0.368 56.000 56.329 0.065 0.000 1.935 140 c CB -0.150 42.381 42.510 0.034 0.000 2.431 140 c HN 0.874 nan 8.230 nan 0.000 0.545 141 L N 7.991 129.268 121.223 0.089 0.000 2.337 141 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 141 L C -0.586 176.362 176.870 0.129 0.000 1.018 141 L CA 0.090 55.003 54.840 0.121 0.000 0.876 141 L CB 1.072 43.220 42.059 0.148 0.000 1.236 141 L HN 0.541 nan 8.230 nan 0.000 0.436 142 V N 5.230 125.205 119.914 0.101 0.000 2.385 142 V HA 0.397 4.516 4.120 -0.000 0.000 0.269 142 V C 0.244 176.476 176.094 0.230 0.000 1.043 142 V CA -0.524 61.830 62.300 0.090 0.000 0.906 142 V CB 0.663 32.477 31.823 -0.015 0.000 0.995 142 V HN 0.626 nan 8.190 nan 0.000 0.467 143 K N 3.576 124.107 120.400 0.218 0.000 2.164 143 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 143 K C -0.448 176.291 176.600 0.232 0.000 0.951 143 K CA -0.736 55.683 56.287 0.220 0.000 0.844 143 K CB 1.260 33.881 32.500 0.201 0.000 1.099 143 K HN 0.569 nan 8.250 nan 0.000 0.435 144 E N 1.719 122.008 120.200 0.148 0.000 2.966 144 E HA -0.223 4.127 4.350 -0.000 0.000 0.153 144 E C -1.116 175.599 176.600 0.191 0.000 1.949 144 E CA 1.076 57.534 56.400 0.098 0.000 0.672 144 E CB -1.236 28.526 29.700 0.103 0.000 1.072 144 E HN 0.554 nan 8.360 nan 0.000 0.344 145 F N 0.443 120.448 119.950 0.091 0.000 2.668 145 F HA 0.773 5.300 4.527 -0.000 0.000 0.309 145 F C -1.410 174.552 175.800 0.270 0.000 1.117 145 F CA -1.323 56.714 58.000 0.061 0.000 0.951 145 F CB 1.523 40.335 39.000 -0.314 0.000 1.323 145 F HN 0.063 nan 8.300 nan 0.000 0.451 146 Y N 2.812 123.362 120.300 0.417 0.000 2.521 146 Y HA 0.602 5.152 4.550 -0.000 0.000 0.332 146 Y C -2.921 173.179 175.900 0.333 0.000 1.121 146 Y CA -1.948 56.384 58.100 0.386 0.000 1.037 146 Y CB 2.693 41.279 38.460 0.209 0.000 1.330 146 Y HN 0.553 nan 8.280 nan 0.000 0.452 147 P HA 0.116 nan 4.420 nan 0.000 0.302 147 P C -0.071 177.137 177.300 -0.154 0.000 1.301 147 P CA 0.040 62.582 63.100 -0.930 0.000 0.745 147 P CB 1.337 32.574 31.700 -0.772 0.000 1.331 148 K N -0.529 119.695 120.400 -0.293 0.000 2.001 148 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 148 K C 0.460 176.981 176.600 -0.132 0.000 1.048 148 K CA 0.924 56.936 56.287 -0.458 0.000 0.932 148 K CB -0.798 31.439 32.500 -0.438 0.000 0.715 148 K HN 0.386 nan 8.250 nan 0.000 0.437 149 D N 1.013 121.355 120.400 -0.097 0.000 2.502 149 D HA -0.004 4.636 4.640 -0.000 0.000 0.249 149 D C -0.667 175.632 176.300 -0.001 0.000 1.188 149 D CA 0.728 54.693 54.000 -0.059 0.000 0.890 149 D CB 0.128 40.883 40.800 -0.075 0.000 1.140 149 D HN 0.216 nan 8.370 nan 0.000 0.505 150 I N 2.593 123.131 120.570 -0.054 0.000 2.908 150 I HA 0.393 4.563 4.170 -0.000 0.000 0.300 150 I C -1.402 174.644 176.117 -0.118 0.000 1.385 150 I CA -0.943 60.291 61.300 -0.109 0.000 1.004 150 I CB 1.481 39.245 38.000 -0.392 0.000 1.309 150 I HN 0.253 nan 8.210 nan 0.000 0.449 151 R N 6.533 126.961 120.500 -0.120 0.000 2.480 151 R HA 0.658 4.998 4.340 -0.000 0.000 0.306 151 R C -1.432 174.804 176.300 -0.107 0.000 0.958 151 R CA -0.712 55.333 56.100 -0.091 0.000 0.861 151 R CB 2.097 32.356 30.300 -0.067 0.000 1.171 151 R HN 0.471 nan 8.270 nan 0.000 0.445 152 I N 2.964 123.484 120.570 -0.083 0.000 2.406 152 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 152 I C -0.464 175.628 176.117 -0.042 0.000 0.999 152 I CA -0.750 60.505 61.300 -0.075 0.000 1.124 152 I CB 1.651 39.613 38.000 -0.064 0.000 1.289 152 I HN 0.367 nan 8.210 nan 0.000 0.441 153 N N 7.256 125.929 118.700 -0.045 0.000 2.354 153 N HA 0.458 5.198 4.740 -0.000 0.000 0.287 153 N C -1.126 174.357 175.510 -0.044 0.000 1.016 153 N CA -0.580 52.450 53.050 -0.033 0.000 0.871 153 N CB 2.790 41.258 38.487 -0.032 0.000 1.299 153 N HN 0.359 nan 8.380 nan 0.000 0.482 154 L N 2.253 123.441 121.223 -0.060 0.000 2.270 154 L HA 0.276 4.616 4.340 -0.000 0.000 0.286 154 L C 0.039 176.779 176.870 -0.217 0.000 1.059 154 L CA -0.666 54.080 54.840 -0.157 0.000 0.839 154 L CB 1.001 42.925 42.059 -0.225 0.000 1.221 154 L HN 0.227 nan 8.230 nan 0.000 0.431 155 V N 2.466 122.286 119.914 -0.156 0.000 2.458 155 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 155 V C 0.608 176.582 176.094 -0.200 0.000 1.009 155 V CA 0.299 62.521 62.300 -0.129 0.000 1.091 155 V CB 0.431 32.210 31.823 -0.074 0.000 0.960 155 V HN 0.811 nan 8.190 nan 0.000 0.476 156 S N 3.009 118.611 115.700 -0.162 0.000 2.543 156 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 156 S C 0.612 175.182 174.600 -0.050 0.000 1.152 156 S CA -0.049 58.060 58.200 -0.151 0.000 0.910 156 S CB 2.213 65.245 63.200 -0.280 0.000 1.105 156 S HN 0.640 nan 8.310 nan 0.000 0.465 157 S N 3.213 118.897 115.700 -0.027 0.000 2.336 157 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 157 S C 0.026 174.638 174.600 0.020 0.000 1.032 157 S CA 0.737 58.935 58.200 -0.004 0.000 0.973 157 S CB -0.231 62.966 63.200 -0.005 0.000 0.888 157 S HN 0.757 nan 8.310 nan 0.000 0.455 158 K N 3.081 123.504 120.400 0.038 0.000 2.334 158 K HA 0.354 4.674 4.320 -0.000 0.000 0.265 158 K C -0.934 175.738 176.600 0.120 0.000 1.039 158 K CA -0.395 55.926 56.287 0.057 0.000 0.920 158 K CB 0.859 33.385 32.500 0.043 0.000 1.160 158 K HN 0.268 nan 8.250 nan 0.000 0.451 159 K N 2.965 123.440 120.400 0.126 0.000 2.292 159 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 159 K C 0.052 176.650 176.600 -0.003 0.000 0.940 159 K CA -0.792 55.607 56.287 0.186 0.000 0.811 159 K CB 1.507 34.195 32.500 0.313 0.000 1.120 159 K HN 0.329 nan 8.250 nan 0.000 0.428 160 I N 1.148 121.646 120.570 -0.120 0.000 2.188 160 I HA -0.108 4.062 4.170 -0.000 0.000 0.237 160 I C 0.842 176.837 176.117 -0.204 0.000 1.073 160 I CA 1.006 62.218 61.300 -0.146 0.000 1.359 160 I CB -0.012 37.893 38.000 -0.158 0.000 1.083 160 I HN 0.925 nan 8.210 nan 0.000 0.412 161 T N -1.720 112.612 114.554 -0.370 0.000 2.853 161 T HA 0.535 4.885 4.350 -0.000 0.000 0.311 161 T C -0.969 173.321 174.700 -0.684 0.000 1.307 161 T CA -0.924 60.920 62.100 -0.426 0.000 1.019 161 T CB 2.704 71.334 68.868 -0.396 0.000 1.264 161 T HN 0.099 nan 8.240 nan 0.000 0.497 162 E N 0.402 120.242 120.200 -0.600 0.000 2.272 162 E HA 0.581 4.930 4.350 -0.000 0.000 0.269 162 E C -1.372 174.923 176.600 -0.508 0.000 0.877 162 E CA -0.741 55.322 56.400 -0.562 0.000 0.755 162 E CB 1.771 31.357 29.700 -0.189 0.000 1.192 162 E HN 0.497 nan 8.360 nan 0.000 0.422 163 F N 0.724 120.665 119.950 -0.014 0.000 2.440 163 F HA 0.261 4.788 4.527 -0.000 0.000 0.328 163 F C 0.843 176.648 175.800 0.010 0.000 1.070 163 F CA -1.035 56.962 58.000 -0.005 0.000 1.011 163 F CB 0.589 39.584 39.000 -0.008 0.000 1.226 163 F HN 0.212 nan 8.300 nan 0.000 0.491 164 D N 3.241 123.770 120.400 0.216 0.000 2.493 164 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 164 D C -1.905 174.463 176.300 0.114 0.000 1.142 164 D CA -0.283 53.789 54.000 0.120 0.000 0.872 164 D CB 0.342 41.195 40.800 0.089 0.000 1.173 164 D HN 0.224 nan 8.370 nan 0.000 0.467 165 P HA 0.337 nan 4.420 nan 0.000 0.279 165 P C -1.374 175.966 177.300 0.066 0.000 1.282 165 P CA -0.622 62.523 63.100 0.076 0.000 0.788 165 P CB 0.862 32.593 31.700 0.051 0.000 1.139 166 A N 0.704 123.566 122.820 0.070 0.000 2.359 166 A HA 0.603 4.923 4.320 -0.000 0.000 0.303 166 A C -0.880 176.754 177.584 0.083 0.000 1.066 166 A CA -0.515 51.562 52.037 0.067 0.000 0.730 166 A CB 0.347 19.385 19.000 0.064 0.000 1.211 166 A HN 0.317 nan 8.150 nan 0.000 0.439 167 I N 2.401 123.016 120.570 0.075 0.000 2.377 167 I HA 0.567 4.737 4.170 -0.000 0.000 0.293 167 I C -0.146 176.040 176.117 0.116 0.000 0.987 167 I CA -0.194 61.160 61.300 0.091 0.000 1.185 167 I CB 1.838 39.840 38.000 0.003 0.000 1.341 167 I HN 0.390 nan 8.210 nan 0.000 0.455 168 V N 6.129 126.137 119.914 0.157 0.000 3.040 168 V HA 0.494 4.613 4.120 -0.000 0.000 0.312 168 V C -0.036 176.154 176.094 0.161 0.000 1.115 168 V CA -0.925 61.462 62.300 0.145 0.000 0.998 168 V CB 2.393 34.268 31.823 0.087 0.000 1.042 168 V HN 0.401 nan 8.190 nan 0.000 0.433 169 I N 2.551 123.160 120.570 0.065 0.000 2.441 169 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 169 I C 0.854 176.925 176.117 -0.077 0.000 1.049 169 I CA 0.263 61.514 61.300 -0.081 0.000 1.381 169 I CB 1.504 39.444 38.000 -0.100 0.000 1.409 169 I HN 0.859 nan 8.210 nan 0.000 0.523 170 S N 6.137 121.759 115.700 -0.130 0.000 2.669 170 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 170 S C -1.941 172.612 174.600 -0.079 0.000 1.225 170 S CA -1.186 56.965 58.200 -0.082 0.000 0.991 170 S CB 1.246 64.395 63.200 -0.085 0.000 0.987 170 S HN 0.375 nan 8.310 nan 0.000 0.552 171 P HA 0.027 nan 4.420 nan 0.000 0.220 171 P C 0.886 178.150 177.300 -0.060 0.000 1.148 171 P CA 0.956 64.027 63.100 -0.048 0.000 0.803 171 P CB -0.093 31.587 31.700 -0.033 0.000 0.782 172 S N -1.431 114.231 115.700 -0.064 0.000 2.660 172 S HA 0.231 4.701 4.470 -0.000 0.000 0.223 172 S C 1.558 176.096 174.600 -0.102 0.000 0.963 172 S CA 0.731 58.890 58.200 -0.068 0.000 0.932 172 S CB -0.974 62.197 63.200 -0.049 0.000 0.775 172 S HN 0.337 nan 8.310 nan 0.000 0.531 173 G N 1.441 110.165 108.800 -0.127 0.000 2.143 173 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 173 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 173 G C 0.307 175.054 174.900 -0.255 0.000 0.991 173 G CA 0.732 45.728 45.100 -0.172 0.000 0.689 173 G HN 0.480 nan 8.290 nan 0.000 0.522 174 K N -1.696 118.550 120.400 -0.256 0.000 3.169 174 K HA 0.725 5.044 4.320 -0.000 0.000 0.251 174 K C -0.328 175.938 176.600 -0.556 0.000 0.992 174 K CA -0.610 55.483 56.287 -0.324 0.000 1.643 174 K CB 0.646 33.057 32.500 -0.147 0.000 2.979 174 K HN 0.087 nan 8.250 nan 0.000 0.905 175 Y N -0.158 119.907 120.300 -0.391 0.000 2.581 175 Y HA 0.406 4.956 4.550 -0.000 0.000 0.345 175 Y C -0.382 175.151 175.900 -0.611 0.000 1.036 175 Y CA -1.045 56.678 58.100 -0.628 0.000 1.042 175 Y CB 2.003 39.737 38.460 -1.211 0.000 1.289 175 Y HN 0.388 nan 8.280 nan 0.000 0.471 176 N N 0.362 119.012 118.700 -0.083 0.000 2.455 176 N HA 0.864 5.604 4.740 -0.000 0.000 0.278 176 N C -1.646 174.008 175.510 0.240 0.000 1.291 176 N CA -0.770 52.347 53.050 0.112 0.000 0.780 176 N CB 2.359 40.893 38.487 0.079 0.000 1.520 176 N HN 0.747 nan 8.380 nan 0.000 0.486 177 A N -0.087 122.895 122.820 0.270 0.000 2.612 177 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 177 A C -1.668 175.996 177.584 0.134 0.000 1.075 177 A CA -0.456 51.704 52.037 0.206 0.000 0.680 177 A CB 1.141 20.290 19.000 0.248 0.000 1.279 177 A HN 0.271 nan 8.150 nan 0.000 0.411 178 V N 0.809 120.785 119.914 0.103 0.000 2.888 178 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 178 V C -0.478 175.669 176.094 0.090 0.000 1.114 178 V CA -0.637 61.717 62.300 0.090 0.000 0.940 178 V CB 2.187 34.060 31.823 0.084 0.000 1.021 178 V HN 0.990 nan 8.190 nan 0.000 0.426 179 K N 3.254 123.712 120.400 0.096 0.000 2.507 179 K HA 0.767 5.086 4.320 -0.000 0.000 0.251 179 K C -2.147 174.545 176.600 0.154 0.000 0.943 179 K CA -0.583 55.773 56.287 0.114 0.000 0.794 179 K CB 1.776 34.325 32.500 0.083 0.000 1.188 179 K HN 0.465 nan 8.250 nan 0.000 0.428 180 L N 2.168 123.520 121.223 0.215 0.000 2.342 180 L HA 0.801 5.141 4.340 -0.000 0.000 0.271 180 L C 0.155 177.120 176.870 0.159 0.000 1.008 180 L CA -0.139 54.862 54.840 0.269 0.000 0.818 180 L CB 2.128 44.415 42.059 0.381 0.000 1.296 180 L HN 0.847 nan 8.230 nan 0.000 0.427 181 G N 1.066 109.877 108.800 0.018 0.000 2.660 181 G HA2 0.576 4.535 3.960 -0.000 0.000 0.290 181 G HA3 0.576 4.535 3.960 -0.000 0.000 0.290 181 G C -1.709 172.743 174.900 -0.747 0.000 1.432 181 G CA -0.715 44.065 45.100 -0.534 0.000 0.807 181 G HN 0.322 nan 8.290 nan 0.000 0.485 182 K N 0.253 120.019 120.400 -1.057 0.000 2.292 182 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 182 K C -1.713 174.351 176.600 -0.893 0.000 0.940 182 K CA -0.550 55.337 56.287 -0.666 0.000 0.811 182 K CB 2.072 34.378 32.500 -0.323 0.000 1.120 182 K HN 0.503 nan 8.250 nan 0.000 0.428 183 Y N 0.429 120.713 120.300 -0.027 0.000 2.504 183 Y HA 0.148 4.698 4.550 -0.000 0.000 0.344 183 Y C 1.064 176.958 175.900 -0.010 0.000 1.023 183 Y CA -1.034 57.051 58.100 -0.024 0.000 1.020 183 Y CB 1.483 39.930 38.460 -0.022 0.000 1.282 183 Y HN 0.503 nan 8.280 nan 0.000 0.454 184 E N 1.239 121.522 120.200 0.138 0.000 2.031 184 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 184 E C 0.649 177.295 176.600 0.077 0.000 0.994 184 E CA 1.697 58.144 56.400 0.078 0.000 0.800 184 E CB -0.155 29.577 29.700 0.053 0.000 0.752 184 E HN 0.853 nan 8.360 nan 0.000 0.447 185 D N 0.986 121.431 120.400 0.076 0.000 2.676 185 D HA -0.015 4.625 4.640 -0.000 0.000 0.239 185 D C 1.105 177.430 176.300 0.042 0.000 1.213 185 D CA 0.314 54.340 54.000 0.043 0.000 0.835 185 D CB -0.104 40.706 40.800 0.017 0.000 1.009 185 D HN -0.054 nan 8.370 nan 0.000 0.479 186 S N 1.071 116.823 115.700 0.087 0.000 2.392 186 S HA -0.308 4.162 4.470 -0.000 0.000 0.232 186 S C 1.603 176.229 174.600 0.042 0.000 1.041 186 S CA 0.810 59.066 58.200 0.094 0.000 1.026 186 S CB -0.524 62.757 63.200 0.135 0.000 0.845 186 S HN 0.289 nan 8.310 nan 0.000 0.465 187 N N 1.935 120.656 118.700 0.035 0.000 2.272 187 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 187 N C 1.923 177.438 175.510 0.008 0.000 1.014 187 N CA 1.695 54.759 53.050 0.023 0.000 0.870 187 N CB -0.368 38.132 38.487 0.022 0.000 0.975 187 N HN 0.831 nan 8.380 nan 0.000 0.433 188 S N -0.416 115.281 115.700 -0.005 0.000 2.497 188 S HA 0.107 4.577 4.470 -0.000 0.000 0.218 188 S C 0.907 175.481 174.600 -0.042 0.000 1.023 188 S CA -0.379 57.810 58.200 -0.019 0.000 0.913 188 S CB -0.138 63.050 63.200 -0.020 0.000 0.800 188 S HN -0.112 nan 8.310 nan 0.000 0.505 189 V N 3.770 123.644 119.914 -0.068 0.000 2.790 189 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 189 V C 0.899 176.935 176.094 -0.096 0.000 1.142 189 V CA 0.997 63.214 62.300 -0.137 0.000 1.282 189 V CB -0.099 31.576 31.823 -0.246 0.000 0.877 189 V HN 0.814 nan 8.190 nan 0.000 0.504 190 T N 2.086 116.577 114.554 -0.104 0.000 2.865 190 T HA 0.546 4.896 4.350 -0.000 0.000 0.294 190 T C -0.792 173.875 174.700 -0.056 0.000 1.119 190 T CA -0.786 61.283 62.100 -0.051 0.000 1.007 190 T CB 1.747 70.602 68.868 -0.022 0.000 1.225 190 T HN 0.758 nan 8.240 nan 0.000 0.515 191 c N 1.483 120.074 118.600 -0.015 0.000 2.408 191 c HA 0.844 5.414 4.570 -0.000 0.000 0.321 191 c C -0.366 173.734 174.090 0.017 0.000 1.245 191 c CA -0.079 56.240 56.329 -0.017 0.000 1.523 191 c CB 0.403 42.898 42.510 -0.025 0.000 2.178 191 c HN 0.969 nan 8.230 nan 0.000 0.488 192 S N 3.227 118.928 115.700 0.001 0.000 2.521 192 S HA 0.765 5.235 4.470 -0.000 0.000 0.295 192 S C -0.934 173.601 174.600 -0.108 0.000 1.098 192 S CA -0.499 57.680 58.200 -0.035 0.000 0.999 192 S CB 1.817 65.056 63.200 0.065 0.000 1.034 192 S HN 0.696 nan 8.310 nan 0.000 0.483 193 V N 2.544 122.354 119.914 -0.173 0.000 2.769 193 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 193 V C -0.719 175.281 176.094 -0.156 0.000 1.061 193 V CA -0.700 61.502 62.300 -0.164 0.000 0.931 193 V CB 2.075 33.782 31.823 -0.193 0.000 1.010 193 V HN 0.754 nan 8.190 nan 0.000 0.433 194 Q N 2.786 122.513 119.800 -0.121 0.000 2.357 194 Q HA 0.539 4.879 4.340 -0.000 0.000 0.266 194 Q C -1.238 174.733 176.000 -0.048 0.000 1.021 194 Q CA -0.226 55.525 55.803 -0.088 0.000 0.784 194 Q CB 0.919 29.610 28.738 -0.077 0.000 1.243 194 Q HN 0.861 nan 8.270 nan 0.000 0.465 195 H N 2.310 121.285 119.070 -0.158 0.000 2.947 195 H HA 0.321 4.877 4.556 -0.000 0.000 0.354 195 H C -1.122 174.148 175.328 -0.097 0.000 1.085 195 H CA -0.417 55.532 56.048 -0.166 0.000 1.253 195 H CB 1.058 30.675 29.762 -0.242 0.000 1.757 195 H HN 0.644 nan 8.280 nan 0.000 0.523 196 D N 3.969 123.966 120.400 -0.672 0.000 2.689 196 D HA -0.240 4.399 4.640 -0.000 0.000 0.237 196 D C -0.339 175.856 176.300 -0.174 0.000 1.148 196 D CA 1.542 55.271 54.000 -0.452 0.000 0.656 196 D CB -1.141 39.368 40.800 -0.485 0.000 1.050 196 D HN 0.829 nan 8.370 nan 0.000 0.426 197 N N -1.624 116.996 118.700 -0.133 0.000 2.778 197 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 197 N C -0.265 175.213 175.510 -0.052 0.000 1.069 197 N CA 1.641 54.649 53.050 -0.070 0.000 0.831 197 N CB -0.605 37.857 38.487 -0.042 0.000 1.142 197 N HN 0.610 nan 8.380 nan 0.000 0.573 198 K N 0.043 120.409 120.400 -0.058 0.000 2.258 198 K HA 0.550 4.870 4.320 -0.000 0.000 0.236 198 K C -0.153 176.412 176.600 -0.058 0.000 1.008 198 K CA -0.376 55.889 56.287 -0.037 0.000 0.869 198 K CB 1.333 33.829 32.500 -0.007 0.000 1.171 198 K HN -0.172 nan 8.250 nan 0.000 0.447 199 T N 1.115 115.620 114.554 -0.082 0.000 2.847 199 T HA 0.323 4.673 4.350 -0.000 0.000 0.291 199 T C -0.874 173.672 174.700 -0.256 0.000 0.998 199 T CA -0.659 61.334 62.100 -0.178 0.000 0.967 199 T CB 1.071 69.832 68.868 -0.179 0.000 0.954 199 T HN 0.154 nan 8.240 nan 0.000 0.441 200 V N 4.884 124.635 119.914 -0.272 0.000 2.513 200 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 200 V C -0.260 175.658 176.094 -0.293 0.000 1.035 200 V CA -0.913 61.276 62.300 -0.185 0.000 0.889 200 V CB 1.387 33.197 31.823 -0.021 0.000 0.988 200 V HN 0.820 nan 8.190 nan 0.000 0.440 201 H N 2.056 121.160 119.070 0.056 0.000 2.573 201 H HA 0.292 4.848 4.556 -0.000 0.000 0.351 201 H C 1.073 176.473 175.328 0.119 0.000 1.163 201 H CA 0.049 56.123 56.048 0.043 0.000 1.205 201 H CB 2.211 31.975 29.762 0.004 0.000 1.605 201 H HN 0.708 nan 8.280 nan 0.000 0.525 202 S N 0.533 116.340 115.700 0.177 0.000 2.402 202 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 202 S C 1.724 176.436 174.600 0.186 0.000 1.021 202 S CA 1.518 59.772 58.200 0.090 0.000 0.974 202 S CB -0.660 62.554 63.200 0.025 0.000 0.800 202 S HN 0.752 nan 8.310 nan 0.000 0.484 203 T N -0.824 113.821 114.554 0.152 0.000 3.072 203 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 203 T C 0.858 175.600 174.700 0.071 0.000 1.127 203 T CA 0.931 63.085 62.100 0.089 0.000 1.107 203 T CB -0.537 68.333 68.868 0.004 0.000 0.910 203 T HN 0.217 nan 8.240 nan 0.000 0.513 204 D N 0.673 121.126 120.400 0.088 0.000 2.378 204 D HA 0.097 4.737 4.640 -0.000 0.000 0.227 204 D C 0.076 176.073 176.300 -0.506 0.000 1.012 204 D CA 0.437 54.313 54.000 -0.207 0.000 0.905 204 D CB -0.293 40.310 40.800 -0.329 0.000 0.895 204 D HN 0.583 nan 8.370 nan 0.000 0.532 205 F N -0.063 119.862 119.950 -0.042 0.000 2.815 205 F HA 0.315 4.842 4.527 -0.000 0.000 0.323 205 F C 0.681 176.498 175.800 0.028 0.000 1.151 205 F CA -0.492 57.495 58.000 -0.021 0.000 1.191 205 F CB 0.650 39.588 39.000 -0.103 0.000 1.069 205 F HN -0.287 nan 8.300 nan 0.000 0.514 206 E N 0.000 120.283 120.200 0.139 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.463 56.400 0.105 0.000 0.976 206 E CB 0.000 29.756 29.700 0.094 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440