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 3eyv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQRIV HSNGNTYLEW YQQTPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTFTI SSLQPEDIAT YYcFQGSHVP DATA SEQUENCE FTFGQGTKLQ ITRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 2 I N 1.128 121.664 120.570 -0.058 0.000 2.578 2 I HA 0.013 4.180 4.170 -0.005 0.000 0.286 2 I C 0.463 176.564 176.117 -0.026 0.000 1.126 2 I CA 0.303 61.572 61.300 -0.051 0.000 1.380 2 I CB 0.345 38.310 38.000 -0.058 0.000 1.408 2 I HN 0.008 nan 8.210 nan 0.000 0.532 3 Q N 5.978 125.772 119.800 -0.009 0.000 2.293 3 Q HA 0.422 4.759 4.340 -0.005 0.000 0.251 3 Q C -0.533 175.479 176.000 0.020 0.000 0.930 3 Q CA 0.074 55.884 55.803 0.012 0.000 0.893 3 Q CB 1.241 29.992 28.738 0.021 0.000 1.215 3 Q HN 0.421 nan 8.270 nan 0.000 0.425 4 M N 1.863 121.482 119.600 0.032 0.000 2.167 4 M HA 0.389 4.866 4.480 -0.005 0.000 0.333 4 M C -0.926 175.417 176.300 0.073 0.000 1.030 4 M CA -0.318 55.005 55.300 0.039 0.000 0.963 4 M CB 1.339 33.946 32.600 0.012 0.000 1.589 4 M HN 0.458 nan 8.290 nan 0.000 0.431 5 T N 3.586 118.189 114.554 0.082 0.000 2.809 5 T HA 0.512 4.859 4.350 -0.005 0.000 0.284 5 T C -0.031 174.741 174.700 0.121 0.000 0.992 5 T CA -0.652 61.506 62.100 0.095 0.000 0.957 5 T CB 1.661 70.578 68.868 0.081 0.000 0.942 5 T HN 0.507 nan 8.240 nan 0.000 0.439 6 Q N 1.377 121.257 119.800 0.133 0.000 2.193 6 Q HA 0.779 5.116 4.340 -0.005 0.000 0.246 6 Q C -0.610 175.473 176.000 0.139 0.000 0.959 6 Q CA -0.881 55.024 55.803 0.171 0.000 0.904 6 Q CB 1.577 30.432 28.738 0.195 0.000 1.238 6 Q HN 0.553 nan 8.270 nan 0.000 0.469 7 S N 1.387 117.178 115.700 0.151 0.000 2.543 7 S HA 0.496 4.964 4.470 -0.005 0.000 0.271 7 S C -2.570 172.096 174.600 0.109 0.000 1.148 7 S CA -0.920 57.347 58.200 0.112 0.000 0.914 7 S CB 1.903 65.162 63.200 0.097 0.000 1.096 7 S HN 0.457 nan 8.310 nan 0.000 0.471 8 P HA 0.439 nan 4.420 nan 0.000 0.297 8 P C 0.228 177.572 177.300 0.074 0.000 1.307 8 P CA -0.561 62.582 63.100 0.072 0.000 0.773 8 P CB 0.753 32.488 31.700 0.059 0.000 1.265 9 S N -1.256 114.482 115.700 0.062 0.000 2.453 9 S HA 0.028 4.495 4.470 -0.005 0.000 0.231 9 S C 0.848 175.479 174.600 0.052 0.000 1.005 9 S CA 0.768 59.000 58.200 0.054 0.000 0.949 9 S CB -0.426 62.802 63.200 0.047 0.000 0.774 9 S HN 0.717 nan 8.310 nan 0.000 0.510 10 S N 0.342 116.078 115.700 0.060 0.000 2.543 10 S HA 0.667 5.134 4.470 -0.005 0.000 0.274 10 S C -1.162 173.480 174.600 0.070 0.000 1.149 10 S CA -1.235 57.006 58.200 0.069 0.000 0.866 10 S CB 1.431 64.672 63.200 0.069 0.000 1.111 10 S HN 0.410 nan 8.310 nan 0.000 0.457 11 L N -1.030 120.240 121.223 0.078 0.000 2.518 11 L HA 0.974 5.311 4.340 -0.005 0.000 0.257 11 L C -1.032 175.888 176.870 0.083 0.000 0.980 11 L CA -0.596 54.286 54.840 0.071 0.000 0.837 11 L CB 1.779 43.871 42.059 0.054 0.000 1.410 11 L HN 0.740 nan 8.230 nan 0.000 0.410 12 S N 1.138 116.888 115.700 0.085 0.000 2.513 12 S HA 0.985 5.452 4.470 -0.005 0.000 0.299 12 S C -0.650 173.993 174.600 0.071 0.000 1.087 12 S CA 0.252 58.509 58.200 0.096 0.000 1.012 12 S CB 1.748 65.032 63.200 0.140 0.000 1.044 12 S HN 1.269 nan 8.310 nan 0.000 0.485 13 A N 2.482 125.337 122.820 0.057 0.000 2.594 13 A HA 0.794 5.111 4.320 -0.005 0.000 0.291 13 A C -0.531 177.068 177.584 0.024 0.000 1.105 13 A CA -0.680 51.379 52.037 0.037 0.000 0.694 13 A CB 1.366 20.380 19.000 0.023 0.000 1.291 13 A HN 0.693 nan 8.150 nan 0.000 0.410 14 S N -0.261 115.447 115.700 0.013 0.000 2.601 14 S HA 0.376 4.843 4.470 -0.005 0.000 0.271 14 S C 0.234 174.829 174.600 -0.009 0.000 1.305 14 S CA -0.434 57.764 58.200 -0.003 0.000 1.022 14 S CB 1.090 64.290 63.200 -0.000 0.000 0.940 14 S HN 0.730 nan 8.310 nan 0.000 0.525 15 V N 3.278 123.179 119.914 -0.021 0.000 2.441 15 V HA 0.335 4.453 4.120 -0.005 0.000 0.279 15 V C 1.412 177.496 176.094 -0.017 0.000 0.990 15 V CA 1.632 63.921 62.300 -0.019 0.000 1.116 15 V CB -0.570 31.236 31.823 -0.029 0.000 0.977 15 V HN 1.264 nan 8.190 nan 0.000 0.470 16 G N 4.071 112.863 108.800 -0.014 0.000 2.545 16 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.195 16 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.195 16 G C -0.057 174.831 174.900 -0.020 0.000 1.009 16 G CA -0.226 44.862 45.100 -0.019 0.000 0.703 16 G HN 0.622 nan 8.290 nan 0.000 0.479 17 D N 0.650 121.042 120.400 -0.014 0.000 2.362 17 D HA 0.427 5.065 4.640 -0.005 0.000 0.238 17 D C 0.808 177.094 176.300 -0.023 0.000 1.212 17 D CA 0.081 54.072 54.000 -0.015 0.000 0.902 17 D CB 0.546 41.343 40.800 -0.006 0.000 1.180 17 D HN 0.477 nan 8.370 nan 0.000 0.445 18 R N 0.570 121.052 120.500 -0.031 0.000 2.312 18 R HA 0.483 4.820 4.340 -0.005 0.000 0.311 18 R C -1.040 175.230 176.300 -0.051 0.000 1.004 18 R CA -0.643 55.428 56.100 -0.048 0.000 0.902 18 R CB 0.641 30.910 30.300 -0.053 0.000 1.073 18 R HN 0.314 nan 8.270 nan 0.000 0.457 19 V N 0.175 120.045 119.914 -0.074 0.000 2.914 19 V HA 0.710 4.827 4.120 -0.005 0.000 0.314 19 V C -0.720 175.297 176.094 -0.129 0.000 1.084 19 V CA -0.670 61.584 62.300 -0.076 0.000 0.963 19 V CB 2.109 33.897 31.823 -0.057 0.000 1.025 19 V HN 0.785 nan 8.190 nan 0.000 0.432 20 T N 4.071 118.567 114.554 -0.096 0.000 2.912 20 T HA 0.731 5.078 4.350 -0.005 0.000 0.299 20 T C -0.698 173.975 174.700 -0.045 0.000 1.052 20 T CA -0.253 61.779 62.100 -0.114 0.000 0.996 20 T CB 1.595 70.412 68.868 -0.084 0.000 1.070 20 T HN 0.713 nan 8.240 nan 0.000 0.465 21 I N 2.698 123.248 120.570 -0.033 0.000 2.465 21 I HA 0.489 4.656 4.170 -0.005 0.000 0.291 21 I C 0.469 176.701 176.117 0.192 0.000 1.014 21 I CA -0.842 60.505 61.300 0.079 0.000 1.093 21 I CB 2.300 40.358 38.000 0.096 0.000 1.267 21 I HN 0.710 nan 8.210 nan 0.000 0.431 22 T N 1.916 116.624 114.554 0.256 0.000 2.925 22 T HA 0.583 4.930 4.350 -0.005 0.000 0.285 22 T C -0.761 174.188 174.700 0.414 0.000 1.021 22 T CA -0.716 61.584 62.100 0.335 0.000 1.042 22 T CB 1.857 70.845 68.868 0.200 0.000 1.037 22 T HN 0.694 nan 8.240 nan 0.000 0.481 23 c N 3.759 122.622 118.600 0.439 0.000 2.481 23 c HA 0.813 5.380 4.570 -0.005 0.000 0.324 23 c C -0.578 173.683 174.090 0.286 0.000 1.170 23 c CA -0.729 55.781 56.329 0.301 0.000 1.361 23 c CB 0.158 42.751 42.510 0.138 0.000 1.977 23 c HN 1.253 nan 8.230 nan 0.000 0.459 24 R N 3.802 124.419 120.500 0.195 0.000 2.534 24 R HA 0.773 5.110 4.340 -0.005 0.000 0.301 24 R C -0.606 175.775 176.300 0.136 0.000 0.961 24 R CA -0.197 56.011 56.100 0.179 0.000 0.871 24 R CB 1.441 31.812 30.300 0.119 0.000 1.170 24 R HN 0.715 nan 8.270 nan 0.000 0.446 25 S N 1.181 116.975 115.700 0.156 0.000 2.541 25 S HA 0.125 4.593 4.470 -0.005 0.000 0.283 25 S C 0.869 175.510 174.600 0.067 0.000 1.196 25 S CA -0.470 57.788 58.200 0.097 0.000 1.062 25 S CB 1.732 65.001 63.200 0.116 0.000 1.009 25 S HN 0.772 nan 8.310 nan 0.000 0.502 26 S N 1.387 117.108 115.700 0.034 0.000 2.547 26 S HA 0.043 4.511 4.470 -0.005 0.000 0.235 26 S C 0.367 174.968 174.600 0.003 0.000 0.980 26 S CA 0.127 58.337 58.200 0.017 0.000 0.941 26 S CB -0.618 62.584 63.200 0.004 0.000 0.763 26 S HN 0.828 nan 8.310 nan 0.000 0.532 27 Q N -0.328 119.476 119.800 0.006 0.000 2.522 27 Q HA 0.402 4.739 4.340 -0.005 0.000 0.285 27 Q C -1.118 174.903 176.000 0.034 0.000 0.982 27 Q CA -0.970 54.826 55.803 -0.011 0.000 0.805 27 Q CB 1.569 30.258 28.738 -0.083 0.000 1.457 27 Q HN 0.145 nan 8.270 nan 0.000 0.394 28 R N 1.338 121.866 120.500 0.046 0.000 2.698 28 R HA 0.097 4.434 4.340 -0.005 0.000 0.266 28 R C 0.393 176.801 176.300 0.179 0.000 1.026 28 R CA 0.565 56.730 56.100 0.110 0.000 1.102 28 R CB 0.074 30.430 30.300 0.093 0.000 0.978 28 R HN 0.553 nan 8.270 nan 0.000 0.436 29 I N -0.797 119.907 120.570 0.223 0.000 3.064 29 I HA 0.258 4.426 4.170 -0.005 0.000 0.340 29 I C -0.813 175.376 176.117 0.120 0.000 1.405 29 I CA -0.737 60.699 61.300 0.226 0.000 0.912 29 I CB 0.924 38.987 38.000 0.106 0.000 1.993 29 I HN 0.030 nan 8.210 nan 0.000 0.547 30 V N 2.447 122.436 119.914 0.124 0.000 2.370 30 V HA 0.297 4.414 4.120 -0.005 0.000 0.279 30 V C 0.544 176.617 176.094 -0.035 0.000 1.029 30 V CA -0.455 61.868 62.300 0.040 0.000 0.870 30 V CB 0.995 32.854 31.823 0.061 0.000 0.984 30 V HN 0.475 nan 8.190 nan 0.000 0.451 31 H N 3.414 122.393 119.070 -0.151 0.000 2.836 31 H HA -0.003 4.550 4.556 -0.005 0.000 0.368 31 H C 1.642 176.933 175.328 -0.063 0.000 1.164 31 H CA 0.945 56.915 56.048 -0.130 0.000 1.425 31 H CB 1.451 31.237 29.762 0.040 0.000 1.414 31 H HN 0.819 nan 8.280 nan 0.000 0.614 32 S N 2.426 118.167 115.700 0.068 0.000 2.440 32 S HA -0.238 4.230 4.470 -0.005 0.000 0.238 32 S C 1.247 175.966 174.600 0.199 0.000 1.010 32 S CA 1.285 59.559 58.200 0.124 0.000 0.972 32 S CB -0.296 62.948 63.200 0.073 0.000 0.774 32 S HN 0.801 nan 8.310 nan 0.000 0.501 33 N N 0.834 119.733 118.700 0.331 0.000 2.461 33 N HA 0.304 5.041 4.740 -0.005 0.000 0.188 33 N C 1.289 176.829 175.510 0.051 0.000 1.134 33 N CA 0.765 53.892 53.050 0.129 0.000 0.878 33 N CB -0.296 38.215 38.487 0.040 0.000 0.972 33 N HN 0.588 nan 8.380 nan 0.000 0.456 34 G N -0.930 107.902 108.800 0.052 0.000 2.258 34 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.233 34 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.233 34 G C -0.099 174.755 174.900 -0.077 0.000 1.006 34 G CA -0.094 45.004 45.100 -0.003 0.000 0.620 34 G HN 0.447 nan 8.290 nan 0.000 0.511 35 N N 1.024 119.616 118.700 -0.180 0.000 2.467 35 N HA 0.478 5.215 4.740 -0.005 0.000 0.262 35 N C -0.409 174.811 175.510 -0.483 0.000 1.234 35 N CA 0.797 53.590 53.050 -0.429 0.000 0.952 35 N CB 0.867 38.849 38.487 -0.841 0.000 1.158 35 N HN 0.197 nan 8.380 nan 0.000 0.463 36 T N 2.285 116.561 114.554 -0.463 0.000 2.842 36 T HA 0.247 4.595 4.350 -0.005 0.000 0.308 36 T C -0.434 174.050 174.700 -0.360 0.000 1.041 36 T CA -0.338 61.593 62.100 -0.281 0.000 0.964 36 T CB -0.154 68.686 68.868 -0.047 0.000 0.972 36 T HN 0.236 nan 8.240 nan 0.000 0.460 37 Y N 3.333 123.596 120.300 -0.062 0.000 2.767 37 Y HA 0.326 4.874 4.550 -0.004 0.000 0.354 37 Y C 0.328 176.119 175.900 -0.181 0.000 1.292 37 Y CA -1.138 56.915 58.100 -0.078 0.000 1.749 37 Y CB 0.051 38.480 38.460 -0.052 0.000 1.841 37 Y HN 0.376 nan 8.280 nan 0.000 0.454 38 L N 2.929 124.054 121.223 -0.165 0.000 2.264 38 L HA 0.486 4.823 4.340 -0.005 0.000 0.289 38 L C -0.367 176.387 176.870 -0.194 0.000 1.044 38 L CA -0.111 54.502 54.840 -0.378 0.000 0.807 38 L CB 0.879 42.430 42.059 -0.847 0.000 1.192 38 L HN 0.504 nan 8.230 nan 0.000 0.425 39 E N 3.940 124.046 120.200 -0.156 0.000 2.339 39 E HA 0.447 4.794 4.350 -0.005 0.000 0.262 39 E C -1.762 174.686 176.600 -0.253 0.000 0.934 39 E CA -0.585 55.788 56.400 -0.045 0.000 0.802 39 E CB 1.747 31.523 29.700 0.127 0.000 1.275 39 E HN 0.519 nan 8.360 nan 0.000 0.427 40 W N 0.510 121.741 121.300 -0.113 0.000 2.785 40 W HA 0.434 5.091 4.660 -0.005 0.000 0.333 40 W C -1.117 175.162 176.519 -0.400 0.000 1.062 40 W CA -0.442 56.816 57.345 -0.144 0.000 1.233 40 W CB 1.132 30.472 29.460 -0.200 0.000 1.413 40 W HN 0.415 nan 8.180 nan 0.000 0.489 41 Y N 1.345 121.800 120.300 0.259 0.000 2.536 41 Y HA 0.417 4.965 4.550 -0.004 0.000 0.347 41 Y C -0.138 175.787 175.900 0.042 0.000 1.000 41 Y CA -1.271 56.910 58.100 0.134 0.000 1.051 41 Y CB 2.434 40.967 38.460 0.122 0.000 1.259 41 Y HN 0.310 nan 8.280 nan 0.000 0.468 42 Q N 3.042 122.878 119.800 0.060 0.000 2.321 42 Q HA 0.456 4.793 4.340 -0.005 0.000 0.270 42 Q C -1.729 174.196 176.000 -0.125 0.000 1.032 42 Q CA -0.754 54.887 55.803 -0.271 0.000 0.784 42 Q CB 2.192 30.737 28.738 -0.321 0.000 1.264 42 Q HN 0.832 nan 8.270 nan 0.000 0.448 43 Q N 1.891 121.594 119.800 -0.161 0.000 2.421 43 Q HA 0.591 4.928 4.340 -0.005 0.000 0.280 43 Q C -1.580 174.375 176.000 -0.075 0.000 1.085 43 Q CA -0.541 55.226 55.803 -0.059 0.000 0.807 43 Q CB 2.490 31.237 28.738 0.015 0.000 1.405 43 Q HN 0.803 nan 8.270 nan 0.000 0.419 44 T N -0.393 114.137 114.554 -0.040 0.000 2.907 44 T HA 0.627 4.974 4.350 -0.005 0.000 0.292 44 T C -2.682 172.012 174.700 -0.010 0.000 1.043 44 T CA -1.841 60.244 62.100 -0.024 0.000 1.003 44 T CB 1.501 70.360 68.868 -0.016 0.000 1.084 44 T HN 0.499 nan 8.240 nan 0.000 0.483 45 P HA 0.108 nan 4.420 nan 0.000 0.261 45 P C 1.139 178.436 177.300 -0.005 0.000 1.165 45 P CA 1.344 64.446 63.100 0.003 0.000 0.759 45 P CB -0.112 31.596 31.700 0.014 0.000 0.772 46 G N 2.040 110.834 108.800 -0.011 0.000 2.175 46 G HA2 -0.271 3.687 3.960 -0.005 0.000 0.265 46 G HA3 -0.271 3.687 3.960 -0.005 0.000 0.265 46 G C 0.150 175.036 174.900 -0.022 0.000 0.979 46 G CA 0.480 45.570 45.100 -0.017 0.000 0.663 46 G HN 0.634 nan 8.290 nan 0.000 0.533 47 K N -0.184 120.201 120.400 -0.025 0.000 2.295 47 K HA 0.762 5.079 4.320 -0.005 0.000 0.239 47 K C 0.293 176.866 176.600 -0.044 0.000 0.991 47 K CA -0.309 55.962 56.287 -0.026 0.000 0.845 47 K CB 1.903 34.395 32.500 -0.014 0.000 1.197 47 K HN 0.413 nan 8.250 nan 0.000 0.441 48 A N 2.179 124.973 122.820 -0.043 0.000 2.354 48 A HA 0.403 4.720 4.320 -0.005 0.000 0.269 48 A C -2.318 175.235 177.584 -0.052 0.000 1.109 48 A CA -1.223 50.775 52.037 -0.066 0.000 0.800 48 A CB -0.310 18.656 19.000 -0.056 0.000 1.045 48 A HN 0.350 nan 8.150 nan 0.000 0.489 49 P HA 0.186 nan 4.420 nan 0.000 0.268 49 P C -0.726 176.618 177.300 0.074 0.000 1.208 49 P CA 0.191 63.271 63.100 -0.035 0.000 0.777 49 P CB 0.411 32.012 31.700 -0.164 0.000 0.875 50 K N 1.613 122.103 120.400 0.150 0.000 2.292 50 K HA 0.410 4.727 4.320 -0.005 0.000 0.257 50 K C -0.635 176.081 176.600 0.194 0.000 0.940 50 K CA -1.067 55.323 56.287 0.172 0.000 0.811 50 K CB 1.418 34.000 32.500 0.137 0.000 1.120 50 K HN 0.278 nan 8.250 nan 0.000 0.428 51 L N 4.297 125.576 121.223 0.094 0.000 2.410 51 L HA 0.093 4.431 4.340 -0.005 0.000 0.273 51 L C 0.013 176.873 176.870 -0.017 0.000 1.152 51 L CA 0.626 55.293 54.840 -0.288 0.000 0.855 51 L CB 0.211 41.981 42.059 -0.481 0.000 1.129 51 L HN 0.759 nan 8.230 nan 0.000 0.463 52 L N 4.445 125.641 121.223 -0.045 0.000 2.541 52 L HA 0.356 4.693 4.340 -0.005 0.000 0.187 52 L C -0.214 176.846 176.870 0.316 0.000 1.098 52 L CA -0.140 54.824 54.840 0.206 0.000 0.846 52 L CB 0.098 42.245 42.059 0.148 0.000 1.151 52 L HN 0.423 nan 8.230 nan 0.000 0.492 53 I N -0.340 120.406 120.570 0.292 0.000 2.545 53 I HA 0.335 4.502 4.170 -0.005 0.000 0.292 53 I C -1.025 175.305 176.117 0.354 0.000 1.040 53 I CA -0.784 60.751 61.300 0.392 0.000 1.068 53 I CB 1.894 40.205 38.000 0.519 0.000 1.251 53 I HN 0.022 nan 8.210 nan 0.000 0.424 54 Y N 2.376 122.760 120.300 0.140 0.000 2.553 54 Y HA 0.640 5.187 4.550 -0.004 0.000 0.347 54 Y C -0.038 175.936 175.900 0.124 0.000 1.019 54 Y CA -2.389 55.764 58.100 0.089 0.000 1.032 54 Y CB 1.188 39.672 38.460 0.039 0.000 1.284 54 Y HN 0.532 nan 8.280 nan 0.000 0.466 55 K N 2.250 122.722 120.400 0.121 0.000 3.150 55 K HA -0.211 4.106 4.320 -0.005 0.000 0.267 55 K C 0.252 176.828 176.600 -0.040 0.000 1.028 55 K CA 0.905 57.181 56.287 -0.018 0.000 0.753 55 K CB -1.443 30.993 32.500 -0.106 0.000 1.288 55 K HN 0.881 nan 8.250 nan 0.000 0.473 56 V N -3.395 116.543 119.914 0.039 0.000 0.516 56 V HA -0.455 3.662 4.120 -0.005 0.000 0.092 56 V C 0.961 177.182 176.094 0.213 0.000 2.243 56 V CA 2.535 64.929 62.300 0.158 0.000 3.573 56 V CB -1.278 30.660 31.823 0.192 0.000 0.862 56 V HN 0.847 nan 8.190 nan 0.000 0.902 57 S N -0.954 114.800 115.700 0.090 0.000 2.855 57 S HA 0.336 4.803 4.470 -0.005 0.000 0.249 57 S C -0.072 174.528 174.600 0.000 0.000 1.033 57 S CA -0.214 58.033 58.200 0.078 0.000 1.038 57 S CB 0.084 63.322 63.200 0.062 0.000 0.960 57 S HN 0.662 nan 8.310 nan 0.000 0.548 58 N N 2.891 121.517 118.700 -0.123 0.000 2.426 58 N HA 0.221 4.958 4.740 -0.005 0.000 0.257 58 N C -0.627 174.902 175.510 0.032 0.000 1.002 58 N CA -0.233 52.673 53.050 -0.240 0.000 0.942 58 N CB 1.527 39.490 38.487 -0.873 0.000 1.112 58 N HN 0.424 nan 8.380 nan 0.000 0.499 59 R N 2.816 123.411 120.500 0.159 0.000 2.267 59 R HA 0.111 4.448 4.340 -0.005 0.000 0.319 59 R C -0.333 176.216 176.300 0.415 0.000 1.067 59 R CA -0.437 55.834 56.100 0.286 0.000 0.936 59 R CB 0.193 30.611 30.300 0.198 0.000 1.006 59 R HN 0.281 nan 8.270 nan 0.000 0.452 60 F N 3.472 123.615 119.950 0.322 0.000 2.563 60 F HA 0.018 4.542 4.527 -0.005 0.000 0.363 60 F C 0.459 176.355 175.800 0.160 0.000 1.123 60 F CA 0.322 58.470 58.000 0.247 0.000 1.307 60 F CB 0.917 39.988 39.000 0.119 0.000 1.115 60 F HN 0.512 nan 8.300 nan 0.000 0.592 61 S N 3.861 119.236 115.700 -0.542 0.000 2.575 61 S HA 0.357 4.824 4.470 -0.005 0.000 0.295 61 S C 0.985 175.295 174.600 -0.483 0.000 1.267 61 S CA 0.937 58.852 58.200 -0.475 0.000 1.074 61 S CB -0.588 62.315 63.200 -0.496 0.000 0.829 61 S HN 1.618 nan 8.310 nan 0.000 0.497 62 G N 2.965 111.651 108.800 -0.190 0.000 2.195 62 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.224 62 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.224 62 G C 0.007 174.916 174.900 0.015 0.000 0.990 62 G CA -0.050 44.991 45.100 -0.097 0.000 0.639 62 G HN 0.967 nan 8.290 nan 0.000 0.514 63 V N 3.574 123.531 119.914 0.072 0.000 2.509 63 V HA 0.513 4.630 4.120 -0.005 0.000 0.284 63 V C -1.163 175.002 176.094 0.118 0.000 1.047 63 V CA -1.359 61.057 62.300 0.195 0.000 0.952 63 V CB 1.470 33.493 31.823 0.332 0.000 0.988 63 V HN 0.268 nan 8.190 nan 0.000 0.469 64 P HA 0.099 nan 4.420 nan 0.000 0.268 64 P C 0.438 177.649 177.300 -0.148 0.000 1.204 64 P CA 0.027 63.043 63.100 -0.140 0.000 0.768 64 P CB 0.834 32.317 31.700 -0.361 0.000 0.842 65 S N 2.118 117.749 115.700 -0.115 0.000 2.595 65 S HA -0.104 4.363 4.470 -0.005 0.000 0.235 65 S C 1.500 176.023 174.600 -0.129 0.000 0.974 65 S CA 0.497 58.651 58.200 -0.076 0.000 0.942 65 S CB -0.614 62.552 63.200 -0.057 0.000 0.766 65 S HN 0.612 nan 8.310 nan 0.000 0.536 66 R N -0.081 120.254 120.500 -0.274 0.000 2.313 66 R HA 0.169 4.506 4.340 -0.005 0.000 0.199 66 R C -0.621 175.555 176.300 -0.207 0.000 0.958 66 R CA 0.297 56.229 56.100 -0.280 0.000 1.047 66 R CB -0.206 29.883 30.300 -0.351 0.000 0.955 66 R HN 0.148 nan 8.270 nan 0.000 0.481 67 F N 1.295 121.189 119.950 -0.093 0.000 2.480 67 F HA 0.542 5.067 4.527 -0.005 0.000 0.329 67 F C 0.348 176.039 175.800 -0.181 0.000 1.091 67 F CA -1.575 56.314 58.000 -0.186 0.000 0.972 67 F CB 1.932 40.986 39.000 0.089 0.000 1.150 67 F HN 0.121 nan 8.300 nan 0.000 0.467 68 S N 0.424 116.020 115.700 -0.173 0.000 2.615 68 S HA 0.946 5.413 4.470 -0.005 0.000 0.269 68 S C -0.890 173.601 174.600 -0.181 0.000 1.161 68 S CA -0.699 57.443 58.200 -0.097 0.000 0.817 68 S CB 1.832 64.975 63.200 -0.096 0.000 1.131 68 S HN 1.025 nan 8.310 nan 0.000 0.467 69 G N -0.443 108.359 108.800 0.003 0.000 2.659 69 G HA2 0.752 4.709 3.960 -0.005 0.000 0.296 69 G HA3 0.752 4.709 3.960 -0.005 0.000 0.296 69 G C -1.146 173.850 174.900 0.160 0.000 1.369 69 G CA -0.434 44.726 45.100 0.101 0.000 0.937 69 G HN 1.155 nan 8.290 nan 0.000 0.485 70 S N -1.067 114.777 115.700 0.240 0.000 2.643 70 S HA 0.932 5.399 4.470 -0.005 0.000 0.270 70 S C -0.151 174.617 174.600 0.279 0.000 1.166 70 S CA 0.818 59.141 58.200 0.205 0.000 0.815 70 S CB 1.374 64.625 63.200 0.086 0.000 1.139 70 S HN 2.661 nan 8.310 nan 0.000 0.472 71 G N 0.794 109.677 108.800 0.139 0.000 2.354 71 G HA2 0.448 4.406 3.960 -0.005 0.000 0.582 71 G HA3 0.448 4.406 3.960 -0.005 0.000 0.582 71 G C -0.671 174.106 174.900 -0.205 0.000 1.316 71 G CA 0.373 45.423 45.100 -0.083 0.000 0.995 71 G HN 2.094 nan 8.290 nan 0.000 0.573 72 S N -1.933 113.382 115.700 -0.641 0.000 2.655 72 S HA 0.929 5.396 4.470 -0.005 0.000 0.266 72 S C 1.212 175.497 174.600 -0.526 0.000 1.149 72 S CA 0.689 58.647 58.200 -0.404 0.000 0.818 72 S CB 1.073 64.195 63.200 -0.131 0.000 1.130 72 S HN 3.032 nan 8.310 nan 0.000 0.476 73 G N 1.420 110.121 108.800 -0.164 0.000 2.677 73 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.321 73 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.321 73 G C 0.842 175.729 174.900 -0.021 0.000 1.181 73 G CA 1.959 47.011 45.100 -0.080 0.000 0.965 73 G HN 2.305 nan 8.290 nan 0.000 0.548 74 T N -2.388 112.116 114.554 -0.084 0.000 3.043 74 T HA 0.446 4.793 4.350 -0.005 0.000 0.272 74 T C -0.066 174.640 174.700 0.011 0.000 0.990 74 T CA 0.891 63.023 62.100 0.054 0.000 0.897 74 T CB 0.658 69.554 68.868 0.047 0.000 1.111 74 T HN 0.510 nan 8.240 nan 0.000 0.529 75 D N 0.956 121.185 120.400 -0.285 0.000 2.502 75 D HA 0.544 5.181 4.640 -0.005 0.000 0.249 75 D C -1.354 174.653 176.300 -0.489 0.000 1.092 75 D CA -0.269 53.615 54.000 -0.194 0.000 0.839 75 D CB 1.782 42.518 40.800 -0.106 0.000 1.264 75 D HN 0.190 nan 8.370 nan 0.000 0.511 76 F N 0.255 120.301 119.950 0.158 0.000 2.588 76 F HA 0.471 4.996 4.527 -0.004 0.000 0.314 76 F C 0.617 176.649 175.800 0.385 0.000 1.069 76 F CA -0.764 57.388 58.000 0.254 0.000 0.931 76 F CB 2.361 41.516 39.000 0.260 0.000 1.260 76 F HN 0.058 nan 8.300 nan 0.000 0.465 77 T N -0.500 114.394 114.554 0.567 0.000 2.909 77 T HA 0.676 5.023 4.350 -0.005 0.000 0.299 77 T C -1.691 173.079 174.700 0.117 0.000 1.073 77 T CA -0.616 61.700 62.100 0.359 0.000 0.999 77 T CB 1.592 70.538 68.868 0.131 0.000 1.098 77 T HN 0.466 nan 8.240 nan 0.000 0.477 78 F N 2.230 121.843 119.950 -0.561 0.000 2.469 78 F HA 0.736 5.260 4.527 -0.004 0.000 0.332 78 F C -0.611 174.869 175.800 -0.534 0.000 1.103 78 F CA -0.233 57.134 58.000 -1.055 0.000 0.979 78 F CB 2.044 39.744 39.000 -2.167 0.000 1.137 78 F HN 0.818 nan 8.300 nan 0.000 0.463 79 T N 6.980 120.835 114.554 -1.164 0.000 2.893 79 T HA 0.589 4.936 4.350 -0.005 0.000 0.293 79 T C -0.710 173.510 174.700 -0.799 0.000 1.027 79 T CA -0.536 61.110 62.100 -0.755 0.000 0.988 79 T CB 1.650 70.293 68.868 -0.376 0.000 1.043 79 T HN 0.439 nan 8.240 nan 0.000 0.461 80 I N 2.495 122.798 120.570 -0.445 0.000 2.382 80 I HA 0.211 4.378 4.170 -0.005 0.000 0.286 80 I C 1.555 177.603 176.117 -0.114 0.000 1.002 80 I CA -0.655 60.558 61.300 -0.145 0.000 1.135 80 I CB 2.021 40.039 38.000 0.029 0.000 1.288 80 I HN 0.841 nan 8.210 nan 0.000 0.448 81 S N 3.202 118.839 115.700 -0.105 0.000 2.348 81 S HA -0.116 4.351 4.470 -0.005 0.000 0.221 81 S C 1.083 175.641 174.600 -0.070 0.000 1.033 81 S CA 0.751 58.895 58.200 -0.094 0.000 1.010 81 S CB -0.057 63.086 63.200 -0.096 0.000 0.891 81 S HN 0.570 nan 8.310 nan 0.000 0.442 82 S N 1.237 116.896 115.700 -0.068 0.000 2.252 82 S HA 0.490 4.957 4.470 -0.005 0.000 0.187 82 S C -0.535 174.048 174.600 -0.029 0.000 1.587 82 S CA -0.847 57.323 58.200 -0.050 0.000 1.215 82 S CB -0.211 62.954 63.200 -0.058 0.000 1.085 82 S HN 0.465 nan 8.310 nan 0.000 0.466 83 L N 4.336 125.558 121.223 -0.003 0.000 2.628 83 L HA 0.103 4.440 4.340 -0.005 0.000 0.292 83 L C 0.031 176.916 176.870 0.025 0.000 1.250 83 L CA 1.624 56.484 54.840 0.034 0.000 0.892 83 L CB 0.204 42.279 42.059 0.027 0.000 1.138 83 L HN 0.687 nan 8.230 nan 0.000 0.502 84 Q N 4.974 124.807 119.800 0.054 0.000 2.451 84 Q HA 0.365 4.702 4.340 -0.005 0.000 0.281 84 Q C -2.008 174.019 176.000 0.046 0.000 1.099 84 Q CA -1.626 54.196 55.803 0.032 0.000 0.806 84 Q CB 1.598 30.347 28.738 0.018 0.000 1.419 84 Q HN 0.360 nan 8.270 nan 0.000 0.427 85 P HA -0.241 nan 4.420 nan 0.000 0.218 85 P C 0.675 177.994 177.300 0.032 0.000 1.146 85 P CA 1.320 64.421 63.100 0.002 0.000 0.813 85 P CB 0.238 31.922 31.700 -0.027 0.000 0.778 86 E N -0.951 119.283 120.200 0.057 0.000 2.502 86 E HA -0.085 4.263 4.350 -0.005 0.000 0.194 86 E C 0.203 176.897 176.600 0.156 0.000 1.062 86 E CA 0.718 57.169 56.400 0.084 0.000 0.867 86 E CB -0.618 29.128 29.700 0.077 0.000 0.888 86 E HN 0.290 nan 8.360 nan 0.000 0.510 87 D N 1.208 121.729 120.400 0.201 0.000 2.328 87 D HA 0.159 4.796 4.640 -0.005 0.000 0.221 87 D C 0.461 176.934 176.300 0.288 0.000 1.072 87 D CA -0.101 54.098 54.000 0.332 0.000 0.850 87 D CB 0.288 41.318 40.800 0.384 0.000 0.922 87 D HN 0.277 nan 8.370 nan 0.000 0.516 88 I N 1.732 122.400 120.570 0.163 0.000 2.483 88 I HA 0.213 4.380 4.170 -0.005 0.000 0.291 88 I C 0.604 176.777 176.117 0.092 0.000 1.112 88 I CA 0.137 61.510 61.300 0.121 0.000 1.350 88 I CB 0.087 38.114 38.000 0.045 0.000 1.419 88 I HN -0.076 nan 8.210 nan 0.000 0.523 89 A N 4.534 127.414 122.820 0.100 0.000 2.457 89 A HA 0.683 5.000 4.320 -0.005 0.000 0.305 89 A C -0.710 176.806 177.584 -0.113 0.000 1.110 89 A CA -0.624 51.375 52.037 -0.064 0.000 0.616 89 A CB 1.062 19.927 19.000 -0.224 0.000 1.371 89 A HN 0.369 nan 8.150 nan 0.000 0.525 90 T N 0.734 115.137 114.554 -0.251 0.000 2.859 90 T HA 0.654 5.001 4.350 -0.005 0.000 0.281 90 T C -1.557 172.857 174.700 -0.477 0.000 1.005 90 T CA 0.265 62.222 62.100 -0.239 0.000 1.025 90 T CB 0.483 69.243 68.868 -0.180 0.000 0.977 90 T HN 0.360 nan 8.240 nan 0.000 0.458 91 Y N 1.636 121.824 120.300 -0.187 0.000 2.350 91 Y HA 0.556 5.103 4.550 -0.004 0.000 0.338 91 Y C -0.708 175.151 175.900 -0.069 0.000 0.961 91 Y CA -1.095 56.957 58.100 -0.080 0.000 1.100 91 Y CB 1.147 39.527 38.460 -0.134 0.000 1.179 91 Y HN 0.570 nan 8.280 nan 0.000 0.454 92 Y N 1.368 121.831 120.300 0.271 0.000 2.485 92 Y HA 0.623 5.171 4.550 -0.004 0.000 0.345 92 Y C 0.139 176.216 175.900 0.296 0.000 0.998 92 Y CA -1.711 56.557 58.100 0.280 0.000 1.059 92 Y CB 1.315 39.908 38.460 0.221 0.000 1.234 92 Y HN 0.698 nan 8.280 nan 0.000 0.461 93 c N 0.808 119.539 118.600 0.219 0.000 2.365 93 c HA 0.841 5.408 4.570 -0.005 0.000 0.349 93 c C -0.686 173.440 174.090 0.060 0.000 1.191 93 c CA -1.215 54.927 56.329 -0.312 0.000 2.114 93 c CB 0.351 42.265 42.510 -0.993 0.000 2.367 93 c HN 0.761 nan 8.230 nan 0.000 0.530 94 F N 1.553 121.360 119.950 -0.239 0.000 2.576 94 F HA 0.571 5.095 4.527 -0.004 0.000 0.313 94 F C -0.641 174.966 175.800 -0.322 0.000 1.078 94 F CA -0.424 57.389 58.000 -0.313 0.000 0.921 94 F CB 1.688 40.479 39.000 -0.348 0.000 1.232 94 F HN 0.793 nan 8.300 nan 0.000 0.459 95 Q N 3.393 122.385 119.800 -1.346 0.000 2.327 95 Q HA 0.432 4.769 4.340 -0.005 0.000 0.270 95 Q C -0.723 174.561 176.000 -1.193 0.000 1.022 95 Q CA -0.317 54.923 55.803 -0.939 0.000 0.773 95 Q CB 1.698 30.138 28.738 -0.496 0.000 1.251 95 Q HN 1.048 nan 8.270 nan 0.000 0.457 96 G N 2.055 110.457 108.800 -0.663 0.000 3.651 96 G HA2 0.080 4.037 3.960 -0.005 0.000 0.279 96 G HA3 0.080 4.037 3.960 -0.005 0.000 0.279 96 G C 0.662 175.588 174.900 0.044 0.000 1.024 96 G CA -0.016 44.840 45.100 -0.406 0.000 0.813 96 G HN 0.579 nan 8.290 nan 0.000 0.518 97 S N 0.183 115.928 115.700 0.075 0.000 2.414 97 S HA 0.097 4.564 4.470 -0.005 0.000 0.227 97 S C 0.503 174.941 174.600 -0.271 0.000 1.022 97 S CA 0.389 58.629 58.200 0.067 0.000 0.958 97 S CB 0.008 63.169 63.200 -0.065 0.000 0.797 97 S HN 0.451 nan 8.310 nan 0.000 0.493 98 H N 0.314 119.415 119.070 0.051 0.000 2.689 98 H HA 0.400 4.953 4.556 -0.005 0.000 0.346 98 H C -0.855 174.439 175.328 -0.057 0.000 1.037 98 H CA -0.586 55.443 56.048 -0.030 0.000 1.234 98 H CB 1.436 31.160 29.762 -0.063 0.000 1.572 98 H HN -0.063 nan 8.280 nan 0.000 0.524 99 V N 5.434 125.307 119.914 -0.069 0.000 2.649 99 V HA 0.134 4.251 4.120 -0.005 0.000 0.292 99 V C -1.433 174.534 176.094 -0.212 0.000 1.055 99 V CA -1.191 60.879 62.300 -0.384 0.000 1.023 99 V CB 0.755 32.315 31.823 -0.440 0.000 0.992 99 V HN 0.650 nan 8.190 nan 0.000 0.480 100 P HA 0.303 nan 4.420 nan 0.000 0.279 100 P C -0.661 176.483 177.300 -0.260 0.000 1.239 100 P CA -0.379 62.508 63.100 -0.355 0.000 0.789 100 P CB 0.457 32.045 31.700 -0.186 0.000 0.933 101 F N 1.196 121.113 119.950 -0.054 0.000 2.572 101 F HA 0.198 4.722 4.527 -0.006 0.000 0.370 101 F C 1.522 177.217 175.800 -0.176 0.000 1.103 101 F CA 0.063 57.953 58.000 -0.183 0.000 1.286 101 F CB 0.273 39.277 39.000 0.007 0.000 1.105 101 F HN 0.278 nan 8.300 nan 0.000 0.583 102 T N 0.220 114.652 114.554 -0.203 0.000 2.876 102 T HA 0.614 4.961 4.350 -0.005 0.000 0.289 102 T C -0.862 173.733 174.700 -0.176 0.000 1.014 102 T CA -0.868 61.174 62.100 -0.097 0.000 0.986 102 T CB 1.373 70.219 68.868 -0.038 0.000 1.021 102 T HN 0.235 nan 8.240 nan 0.000 0.458 103 F N 0.919 120.959 119.950 0.150 0.000 2.403 103 F HA 0.669 5.193 4.527 -0.005 0.000 0.326 103 F C 1.370 177.247 175.800 0.128 0.000 1.081 103 F CA -0.138 57.973 58.000 0.185 0.000 1.041 103 F CB 1.222 40.300 39.000 0.130 0.000 1.234 103 F HN 0.985 nan 8.300 nan 0.000 0.503 104 G N 0.551 109.582 108.800 0.385 0.000 2.562 104 G HA2 0.230 4.187 3.960 -0.005 0.000 0.275 104 G HA3 0.230 4.187 3.960 -0.005 0.000 0.275 104 G C 0.436 175.543 174.900 0.344 0.000 1.196 104 G CA -0.476 44.783 45.100 0.265 0.000 0.908 104 G HN 0.648 nan 8.290 nan 0.000 0.524 105 Q N -0.133 119.803 119.800 0.227 0.000 2.369 105 Q HA 0.188 4.525 4.340 -0.005 0.000 0.206 105 Q C 0.865 176.945 176.000 0.133 0.000 0.963 105 Q CA 1.104 57.028 55.803 0.200 0.000 0.894 105 Q CB -0.379 28.432 28.738 0.121 0.000 0.965 105 Q HN 1.831 nan 8.270 nan 0.000 0.475 106 G N 0.037 108.842 108.800 0.008 0.000 2.712 106 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.686 106 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.686 106 G C -0.925 173.854 174.900 -0.200 0.000 1.181 106 G CA -0.273 44.542 45.100 -0.475 0.000 0.762 106 G HN 0.215 nan 8.290 nan 0.000 0.641 107 T N 2.545 117.003 114.554 -0.160 0.000 2.879 107 T HA 0.535 4.882 4.350 -0.005 0.000 0.290 107 T C 0.197 174.922 174.700 0.042 0.000 0.993 107 T CA -0.699 61.404 62.100 0.006 0.000 0.975 107 T CB 1.617 70.549 68.868 0.106 0.000 0.981 107 T HN 0.641 nan 8.240 nan 0.000 0.439 108 K N 2.437 122.863 120.400 0.045 0.000 2.218 108 K HA 0.551 4.868 4.320 -0.005 0.000 0.276 108 K C -0.832 175.849 176.600 0.134 0.000 1.022 108 K CA -0.594 55.741 56.287 0.080 0.000 0.946 108 K CB 1.147 33.686 32.500 0.066 0.000 1.000 108 K HN 0.418 nan 8.250 nan 0.000 0.468 109 L N 3.613 124.944 121.223 0.180 0.000 2.372 109 L HA 0.258 4.595 4.340 -0.005 0.000 0.274 109 L C -0.984 175.977 176.870 0.152 0.000 0.988 109 L CA -0.579 54.366 54.840 0.174 0.000 0.833 109 L CB 1.280 43.481 42.059 0.237 0.000 1.236 109 L HN 0.588 nan 8.230 nan 0.000 0.410 110 Q N 4.218 124.098 119.800 0.133 0.000 2.333 110 Q HA 0.557 4.895 4.340 -0.005 0.000 0.266 110 Q C -0.874 175.181 176.000 0.091 0.000 1.053 110 Q CA -0.809 55.073 55.803 0.131 0.000 0.890 110 Q CB 2.802 31.662 28.738 0.203 0.000 1.337 110 Q HN 0.464 nan 8.270 nan 0.000 0.474 111 I N 1.136 121.732 120.570 0.043 0.000 2.412 111 I HA 0.260 4.427 4.170 -0.005 0.000 0.296 111 I C -0.036 176.051 176.117 -0.050 0.000 0.987 111 I CA -0.378 60.910 61.300 -0.020 0.000 1.180 111 I CB 1.688 39.633 38.000 -0.092 0.000 1.340 111 I HN 0.389 nan 8.210 nan 0.000 0.455 112 T N 7.602 122.144 114.554 -0.021 0.000 2.728 112 T HA 0.533 4.880 4.350 -0.005 0.000 0.296 112 T C 0.261 174.884 174.700 -0.129 0.000 0.940 112 T CA -0.498 61.612 62.100 0.018 0.000 1.013 112 T CB 0.634 69.554 68.868 0.086 0.000 0.912 112 T HN 0.647 nan 8.240 nan 0.000 0.484 113 R N 0.765 121.060 120.500 -0.343 0.000 2.987 113 R HA 0.757 5.094 4.340 -0.005 0.000 0.248 113 R C -0.289 175.994 176.300 -0.030 0.000 1.264 113 R CA -1.117 54.815 56.100 -0.279 0.000 1.026 113 R CB 0.148 30.172 30.300 -0.461 0.000 1.286 113 R HN 0.476 nan 8.270 nan 0.000 0.483 114 T N -1.261 113.310 114.554 0.028 0.000 2.898 114 T HA 0.211 4.558 4.350 -0.005 0.000 0.301 114 T C 0.594 175.467 174.700 0.290 0.000 1.049 114 T CA -0.784 61.403 62.100 0.144 0.000 1.095 114 T CB 1.226 70.145 68.868 0.086 0.000 0.976 114 T HN 0.496 nan 8.240 nan 0.000 0.539 115 V N 1.344 121.436 119.914 0.296 0.000 2.872 115 V HA 0.497 4.615 4.120 -0.005 0.000 0.307 115 V C 0.164 176.432 176.094 0.290 0.000 1.072 115 V CA 0.237 62.738 62.300 0.336 0.000 1.148 115 V CB -0.108 31.836 31.823 0.201 0.000 0.954 115 V HN 1.400 nan 8.190 nan 0.000 0.490 116 A N 6.101 129.135 122.820 0.356 0.000 2.402 116 A HA 0.850 5.167 4.320 -0.005 0.000 0.291 116 A C -0.099 177.624 177.584 0.232 0.000 1.051 116 A CA -0.165 52.025 52.037 0.254 0.000 0.716 116 A CB 1.198 20.332 19.000 0.224 0.000 1.223 116 A HN 2.069 nan 8.150 nan 0.000 0.425 117 A N 4.201 127.110 122.820 0.147 0.000 2.445 117 A HA 0.652 4.970 4.320 -0.005 0.000 0.242 117 A C -2.200 175.384 177.584 0.000 0.000 1.075 117 A CA -0.870 51.201 52.037 0.057 0.000 0.777 117 A CB -0.315 18.716 19.000 0.051 0.000 1.013 117 A HN 0.588 nan 8.150 nan 0.000 0.493 118 P HA 0.307 nan 4.420 nan 0.000 0.286 118 P C -0.639 176.614 177.300 -0.078 0.000 1.261 118 P CA -0.358 62.716 63.100 -0.044 0.000 0.821 118 P CB 1.447 32.963 31.700 -0.307 0.000 1.013 119 S N 0.565 116.245 115.700 -0.033 0.000 2.554 119 S HA 0.425 4.893 4.470 -0.005 0.000 0.278 119 S C 0.007 174.371 174.600 -0.393 0.000 1.242 119 S CA -0.525 57.534 58.200 -0.234 0.000 1.051 119 S CB 0.717 63.839 63.200 -0.131 0.000 0.986 119 S HN 0.236 nan 8.310 nan 0.000 0.502 120 V N 3.737 123.255 119.914 -0.658 0.000 2.487 120 V HA 0.595 4.712 4.120 -0.005 0.000 0.298 120 V C -1.179 174.464 176.094 -0.752 0.000 1.028 120 V CA -0.610 61.384 62.300 -0.510 0.000 0.860 120 V CB 0.875 32.521 31.823 -0.296 0.000 0.991 120 V HN 0.790 nan 8.190 nan 0.000 0.427 121 F N 4.382 124.265 119.950 -0.110 0.000 2.576 121 F HA 0.711 5.236 4.527 -0.004 0.000 0.313 121 F C -0.249 175.386 175.800 -0.276 0.000 1.078 121 F CA -0.720 57.143 58.000 -0.229 0.000 0.921 121 F CB 2.069 40.887 39.000 -0.304 0.000 1.232 121 F HN 0.347 nan 8.300 nan 0.000 0.459 122 I N 2.086 122.557 120.570 -0.165 0.000 2.569 122 I HA 0.594 4.761 4.170 -0.005 0.000 0.296 122 I C -1.804 174.149 176.117 -0.274 0.000 1.028 122 I CA -0.741 60.517 61.300 -0.070 0.000 1.082 122 I CB 1.551 39.638 38.000 0.145 0.000 1.264 122 I HN 0.460 nan 8.210 nan 0.000 0.429 123 F N 8.034 128.050 119.950 0.111 0.000 2.460 123 F HA 0.543 5.068 4.527 -0.004 0.000 0.341 123 F C -2.137 173.576 175.800 -0.144 0.000 1.130 123 F CA -2.077 55.900 58.000 -0.039 0.000 0.962 123 F CB 1.326 40.325 39.000 -0.003 0.000 1.171 123 F HN 0.254 nan 8.300 nan 0.000 0.436 124 P HA 0.252 nan 4.420 nan 0.000 0.275 124 P C -2.738 174.450 177.300 -0.186 0.000 1.266 124 P CA -1.676 61.159 63.100 -0.441 0.000 0.793 124 P CB 0.222 31.368 31.700 -0.923 0.000 1.074 125 P HA 0.058 nan 4.420 nan 0.000 0.271 125 P C 0.172 177.374 177.300 -0.163 0.000 1.216 125 P CA 0.169 63.107 63.100 -0.269 0.000 0.776 125 P CB 0.127 31.508 31.700 -0.531 0.000 0.881 126 S N 1.122 116.746 115.700 -0.128 0.000 2.603 126 S HA 0.118 4.585 4.470 -0.005 0.000 0.268 126 S C 0.799 175.359 174.600 -0.066 0.000 1.317 126 S CA -0.374 57.776 58.200 -0.085 0.000 1.012 126 S CB 0.531 63.682 63.200 -0.081 0.000 0.926 126 S HN 0.378 nan 8.310 nan 0.000 0.539 127 D N 1.504 121.882 120.400 -0.037 0.000 2.097 127 D HA -0.178 4.460 4.640 -0.005 0.000 0.195 127 D C 1.947 178.233 176.300 -0.023 0.000 0.989 127 D CA 1.900 55.890 54.000 -0.016 0.000 0.827 127 D CB -0.325 40.473 40.800 -0.003 0.000 0.966 127 D HN 0.977 nan 8.370 nan 0.000 0.456 128 E N 1.012 121.194 120.200 -0.030 0.000 2.333 128 E HA -0.224 4.123 4.350 -0.005 0.000 0.198 128 E C 1.965 178.542 176.600 -0.038 0.000 1.007 128 E CA 0.835 57.217 56.400 -0.030 0.000 0.845 128 E CB -0.219 29.463 29.700 -0.031 0.000 0.766 128 E HN 0.311 nan 8.360 nan 0.000 0.507 129 Q N 0.821 120.589 119.800 -0.054 0.000 2.163 129 Q HA -0.029 4.308 4.340 -0.005 0.000 0.198 129 Q C 2.290 178.255 176.000 -0.059 0.000 0.954 129 Q CA 0.511 56.275 55.803 -0.065 0.000 0.851 129 Q CB 0.059 28.741 28.738 -0.094 0.000 0.928 129 Q HN 0.408 nan 8.270 nan 0.000 0.459 130 L N 0.857 122.047 121.223 -0.055 0.000 2.083 130 L HA -0.180 4.157 4.340 -0.005 0.000 0.209 130 L C 2.193 179.058 176.870 -0.009 0.000 1.083 130 L CA 0.885 55.706 54.840 -0.030 0.000 0.752 130 L CB -0.333 41.726 42.059 0.000 0.000 0.899 130 L HN 0.094 nan 8.230 nan 0.000 0.433 131 K N -0.256 120.138 120.400 -0.010 0.000 2.442 131 K HA -0.029 4.288 4.320 -0.005 0.000 0.198 131 K C 2.027 178.622 176.600 -0.009 0.000 1.042 131 K CA 0.671 56.955 56.287 -0.004 0.000 0.958 131 K CB -0.164 32.333 32.500 -0.006 0.000 0.766 131 K HN 0.233 nan 8.250 nan 0.000 0.474 132 S N -0.590 115.099 115.700 -0.018 0.000 2.496 132 S HA 0.074 4.541 4.470 -0.005 0.000 0.224 132 S C 1.356 175.947 174.600 -0.015 0.000 0.996 132 S CA 0.787 58.976 58.200 -0.020 0.000 0.927 132 S CB 0.340 63.522 63.200 -0.030 0.000 0.774 132 S HN 0.547 nan 8.310 nan 0.000 0.524 133 G N 0.806 109.600 108.800 -0.011 0.000 2.176 133 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.232 133 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.232 133 G C 0.148 175.045 174.900 -0.005 0.000 0.986 133 G CA 0.221 45.321 45.100 -0.001 0.000 0.643 133 G HN 0.481 nan 8.290 nan 0.000 0.522 134 T N -0.097 114.440 114.554 -0.027 0.000 2.916 134 T HA 0.832 5.179 4.350 -0.005 0.000 0.292 134 T C -0.382 174.259 174.700 -0.098 0.000 1.064 134 T CA 0.295 62.368 62.100 -0.045 0.000 1.011 134 T CB 2.117 70.956 68.868 -0.047 0.000 1.152 134 T HN 1.548 nan 8.240 nan 0.000 0.510 135 A N 1.317 124.051 122.820 -0.143 0.000 2.381 135 A HA 0.740 5.057 4.320 -0.005 0.000 0.299 135 A C -0.595 176.821 177.584 -0.281 0.000 1.049 135 A CA -0.661 51.190 52.037 -0.310 0.000 0.715 135 A CB 1.280 19.939 19.000 -0.567 0.000 1.222 135 A HN 0.611 nan 8.150 nan 0.000 0.428 136 S N 0.935 116.476 115.700 -0.266 0.000 2.519 136 S HA 0.596 5.063 4.470 -0.005 0.000 0.309 136 S C -0.440 174.048 174.600 -0.186 0.000 1.100 136 S CA -0.486 57.595 58.200 -0.198 0.000 1.059 136 S CB 1.497 64.622 63.200 -0.124 0.000 1.008 136 S HN 0.676 nan 8.310 nan 0.000 0.478 137 V N 3.662 123.469 119.914 -0.178 0.000 2.398 137 V HA 0.532 4.649 4.120 -0.005 0.000 0.286 137 V C -0.269 175.926 176.094 0.169 0.000 1.026 137 V CA -0.690 61.605 62.300 -0.009 0.000 0.868 137 V CB 1.459 33.269 31.823 -0.022 0.000 0.982 137 V HN 0.644 nan 8.190 nan 0.000 0.443 138 V N 3.830 123.966 119.914 0.370 0.000 2.459 138 V HA 0.434 4.551 4.120 -0.005 0.000 0.295 138 V C -0.168 176.279 176.094 0.587 0.000 1.029 138 V CA -0.468 62.114 62.300 0.469 0.000 0.874 138 V CB 1.811 33.838 31.823 0.340 0.000 0.985 138 V HN 1.039 nan 8.190 nan 0.000 0.438 139 c N 6.896 125.813 118.600 0.527 0.000 2.379 139 c HA 0.829 5.397 4.570 -0.005 0.000 0.323 139 c C -0.650 173.591 174.090 0.252 0.000 1.262 139 c CA -0.581 55.905 56.329 0.261 0.000 1.581 139 c CB 0.534 43.000 42.510 -0.074 0.000 2.221 139 c HN 0.845 nan 8.230 nan 0.000 0.497 140 L N 6.510 127.883 121.223 0.250 0.000 2.341 140 L HA 0.800 5.137 4.340 -0.005 0.000 0.278 140 L C -1.354 175.677 176.870 0.269 0.000 1.005 140 L CA -0.219 54.808 54.840 0.311 0.000 0.818 140 L CB 1.500 43.820 42.059 0.435 0.000 1.259 140 L HN 0.608 nan 8.230 nan 0.000 0.418 141 L N 5.632 127.006 121.223 0.251 0.000 2.298 141 L HA 0.517 4.855 4.340 -0.005 0.000 0.284 141 L C -0.143 176.993 176.870 0.442 0.000 1.013 141 L CA 0.067 55.036 54.840 0.215 0.000 0.824 141 L CB 1.206 43.271 42.059 0.010 0.000 1.221 141 L HN 0.689 nan 8.230 nan 0.000 0.418 142 N N 3.271 122.217 118.700 0.411 0.000 2.399 142 N HA 0.246 4.983 4.740 -0.005 0.000 0.295 142 N C -0.611 175.092 175.510 0.322 0.000 1.048 142 N CA -0.462 52.814 53.050 0.378 0.000 0.886 142 N CB 1.038 39.785 38.487 0.435 0.000 1.185 142 N HN 0.661 nan 8.380 nan 0.000 0.487 143 N N 2.240 121.041 118.700 0.169 0.000 2.676 143 N HA -0.238 4.500 4.740 -0.005 0.000 0.290 143 N C -1.220 174.365 175.510 0.125 0.000 1.109 143 N CA 0.675 53.760 53.050 0.059 0.000 0.779 143 N CB -1.030 37.496 38.487 0.065 0.000 0.947 143 N HN 0.356 nan 8.380 nan 0.000 0.566 144 F N -0.331 119.676 119.950 0.094 0.000 2.631 144 F HA 0.830 5.354 4.527 -0.005 0.000 0.328 144 F C -0.636 175.348 175.800 0.306 0.000 1.067 144 F CA -1.339 56.691 58.000 0.050 0.000 0.969 144 F CB 1.195 40.031 39.000 -0.272 0.000 1.332 144 F HN 0.056 nan 8.300 nan 0.000 0.490 145 Y N 1.708 122.267 120.300 0.433 0.000 2.474 145 Y HA 0.459 5.006 4.550 -0.005 0.000 0.326 145 Y C -2.990 173.224 175.900 0.523 0.000 1.160 145 Y CA -2.273 56.102 58.100 0.458 0.000 1.056 145 Y CB 2.246 40.853 38.460 0.246 0.000 1.330 145 Y HN 0.547 nan 8.280 nan 0.000 0.447 146 P HA 0.129 nan 4.420 nan 0.000 0.275 146 P C 0.183 177.498 177.300 0.025 0.000 1.270 146 P CA -0.009 62.637 63.100 -0.757 0.000 0.791 146 P CB 1.118 32.459 31.700 -0.599 0.000 1.089 147 R N -0.237 120.140 120.500 -0.205 0.000 2.115 147 R HA -0.096 4.241 4.340 -0.005 0.000 0.230 147 R C 0.139 176.454 176.300 0.026 0.000 1.111 147 R CA 0.985 56.882 56.100 -0.340 0.000 0.976 147 R CB -0.309 29.461 30.300 -0.884 0.000 0.870 147 R HN 0.479 nan 8.270 nan 0.000 0.445 148 E N 0.231 120.407 120.200 -0.041 0.000 2.465 148 E HA 0.205 4.553 4.350 -0.005 0.000 0.260 148 E C -0.947 175.664 176.600 0.019 0.000 0.980 148 E CA 0.739 57.117 56.400 -0.036 0.000 0.927 148 E CB 1.233 30.874 29.700 -0.098 0.000 0.934 148 E HN 0.394 nan 8.360 nan 0.000 0.459 149 A N 3.198 126.012 122.820 -0.011 0.000 2.582 149 A HA 0.492 4.810 4.320 -0.005 0.000 0.297 149 A C -1.207 176.335 177.584 -0.068 0.000 1.059 149 A CA -0.887 51.119 52.037 -0.052 0.000 0.705 149 A CB 1.255 20.134 19.000 -0.201 0.000 1.279 149 A HN 0.426 nan 8.150 nan 0.000 0.404 150 K N 1.632 121.984 120.400 -0.080 0.000 2.235 150 K HA 0.690 5.007 4.320 -0.005 0.000 0.266 150 K C -1.552 174.991 176.600 -0.095 0.000 0.980 150 K CA -0.417 55.830 56.287 -0.067 0.000 0.849 150 K CB 1.559 34.025 32.500 -0.058 0.000 1.098 150 K HN 0.486 nan 8.250 nan 0.000 0.445 151 V N 4.833 124.697 119.914 -0.083 0.000 2.407 151 V HA 0.283 4.400 4.120 -0.005 0.000 0.291 151 V C -0.641 175.381 176.094 -0.120 0.000 1.018 151 V CA -0.822 61.395 62.300 -0.139 0.000 0.842 151 V CB 1.519 33.261 31.823 -0.134 0.000 0.996 151 V HN 0.764 nan 8.190 nan 0.000 0.426 152 Q N 2.726 122.423 119.800 -0.171 0.000 2.337 152 Q HA 0.430 4.767 4.340 -0.005 0.000 0.266 152 Q C -1.444 174.456 176.000 -0.165 0.000 1.023 152 Q CA -0.430 55.320 55.803 -0.088 0.000 0.829 152 Q CB 2.887 31.596 28.738 -0.049 0.000 1.306 152 Q HN 0.720 nan 8.270 nan 0.000 0.449 153 W N 1.844 123.152 121.300 0.014 0.000 2.516 153 W HA 0.423 5.080 4.660 -0.005 0.000 0.343 153 W C 0.080 176.593 176.519 -0.010 0.000 1.094 153 W CA -0.397 56.962 57.345 0.024 0.000 1.250 153 W CB 1.194 30.686 29.460 0.053 0.000 1.308 153 W HN 0.200 nan 8.180 nan 0.000 0.588 154 K N 2.068 122.614 120.400 0.244 0.000 2.601 154 K HA 0.455 4.772 4.320 -0.005 0.000 0.249 154 K C -1.582 175.009 176.600 -0.014 0.000 0.966 154 K CA -0.835 55.493 56.287 0.069 0.000 0.827 154 K CB 2.182 34.681 32.500 -0.003 0.000 1.178 154 K HN 0.131 nan 8.250 nan 0.000 0.437 155 V N 3.636 123.467 119.914 -0.137 0.000 2.313 155 V HA 0.112 4.229 4.120 -0.005 0.000 0.278 155 V C -0.239 175.623 176.094 -0.385 0.000 1.017 155 V CA -0.490 61.575 62.300 -0.392 0.000 0.823 155 V CB 0.961 32.470 31.823 -0.524 0.000 1.010 155 V HN 0.864 nan 8.190 nan 0.000 0.443 156 D N 4.599 124.794 120.400 -0.343 0.000 2.772 156 D HA -0.201 4.436 4.640 -0.005 0.000 0.233 156 D C 0.956 177.169 176.300 -0.145 0.000 1.143 156 D CA 1.223 55.093 54.000 -0.217 0.000 0.700 156 D CB -0.961 39.731 40.800 -0.180 0.000 1.076 156 D HN 0.879 nan 8.370 nan 0.000 0.430 157 N N -3.413 115.210 118.700 -0.129 0.000 2.967 157 N HA -0.205 4.533 4.740 -0.005 0.000 0.212 157 N C 0.376 175.843 175.510 -0.072 0.000 0.884 157 N CA 1.378 54.378 53.050 -0.083 0.000 1.030 157 N CB -1.403 37.044 38.487 -0.066 0.000 1.018 157 N HN 0.568 nan 8.380 nan 0.000 0.596 158 A N 1.437 124.199 122.820 -0.097 0.000 2.404 158 A HA 0.503 4.820 4.320 -0.005 0.000 0.273 158 A C 0.437 177.994 177.584 -0.045 0.000 1.144 158 A CA -0.193 51.799 52.037 -0.075 0.000 0.806 158 A CB 0.138 19.076 19.000 -0.104 0.000 1.080 158 A HN 0.191 nan 8.150 nan 0.000 0.509 159 L N 2.974 124.189 121.223 -0.014 0.000 2.410 159 L HA 0.145 4.482 4.340 -0.005 0.000 0.273 159 L C 0.858 177.751 176.870 0.037 0.000 1.152 159 L CA 0.576 55.430 54.840 0.024 0.000 0.855 159 L CB 0.127 42.198 42.059 0.020 0.000 1.129 159 L HN 0.617 nan 8.230 nan 0.000 0.463 160 Q N 1.603 121.456 119.800 0.088 0.000 2.317 160 Q HA 0.618 4.955 4.340 -0.005 0.000 0.229 160 Q C -0.676 175.373 176.000 0.082 0.000 0.984 160 Q CA -0.262 55.588 55.803 0.078 0.000 0.911 160 Q CB 1.739 30.541 28.738 0.106 0.000 1.217 160 Q HN 0.661 nan 8.270 nan 0.000 0.501 161 S N -1.179 114.553 115.700 0.054 0.000 2.562 161 S HA 0.504 4.972 4.470 -0.005 0.000 0.274 161 S C 0.132 174.753 174.600 0.035 0.000 1.160 161 S CA -0.129 58.101 58.200 0.051 0.000 0.933 161 S CB 1.667 64.889 63.200 0.038 0.000 1.100 161 S HN 0.840 nan 8.310 nan 0.000 0.468 162 G N 2.483 111.306 108.800 0.037 0.000 2.162 162 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.260 162 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.260 162 G C 0.048 174.955 174.900 0.012 0.000 0.976 162 G CA 0.508 45.623 45.100 0.025 0.000 0.655 162 G HN 0.910 nan 8.290 nan 0.000 0.533 163 N N -0.420 118.280 118.700 0.001 0.000 2.377 163 N HA 0.367 5.104 4.740 -0.005 0.000 0.259 163 N C 0.009 175.469 175.510 -0.083 0.000 1.332 163 N CA 0.613 53.643 53.050 -0.034 0.000 0.877 163 N CB 0.254 38.717 38.487 -0.039 0.000 1.299 163 N HN 1.020 nan 8.380 nan 0.000 0.501 164 S N -0.750 114.932 115.700 -0.031 0.000 2.588 164 S HA 0.638 5.105 4.470 -0.005 0.000 0.275 164 S C -1.242 173.395 174.600 0.062 0.000 1.130 164 S CA -0.624 57.563 58.200 -0.021 0.000 0.855 164 S CB 2.625 65.853 63.200 0.047 0.000 1.116 164 S HN 0.131 nan 8.310 nan 0.000 0.472 165 Q N 0.649 120.503 119.800 0.090 0.000 2.345 165 Q HA 0.444 4.781 4.340 -0.005 0.000 0.275 165 Q C -1.503 174.575 176.000 0.130 0.000 1.063 165 Q CA -0.632 55.227 55.803 0.093 0.000 0.819 165 Q CB 2.710 31.482 28.738 0.057 0.000 1.356 165 Q HN 0.886 nan 8.270 nan 0.000 0.418 166 E N 0.363 120.636 120.200 0.122 0.000 2.277 166 E HA 0.721 5.069 4.350 -0.005 0.000 0.266 166 E C -1.259 175.406 176.600 0.108 0.000 0.901 166 E CA -0.759 55.721 56.400 0.133 0.000 0.782 166 E CB 2.338 32.120 29.700 0.138 0.000 1.228 166 E HN 0.322 nan 8.360 nan 0.000 0.424 167 S N 1.484 117.255 115.700 0.118 0.000 2.536 167 S HA 0.543 5.010 4.470 -0.005 0.000 0.287 167 S C -1.350 173.327 174.600 0.128 0.000 1.101 167 S CA -0.602 57.661 58.200 0.105 0.000 0.950 167 S CB 1.595 64.849 63.200 0.090 0.000 1.056 167 S HN 0.412 nan 8.310 nan 0.000 0.481 168 V N 3.783 123.770 119.914 0.121 0.000 2.588 168 V HA 0.532 4.649 4.120 -0.005 0.000 0.304 168 V C 0.594 176.773 176.094 0.142 0.000 1.042 168 V CA -0.725 61.665 62.300 0.150 0.000 0.877 168 V CB 1.810 33.716 31.823 0.137 0.000 0.996 168 V HN 1.064 nan 8.190 nan 0.000 0.425 169 T N 1.104 115.749 114.554 0.151 0.000 2.813 169 T HA 0.339 4.687 4.350 -0.005 0.000 0.297 169 T C 0.102 174.896 174.700 0.156 0.000 1.036 169 T CA -0.556 61.614 62.100 0.118 0.000 1.044 169 T CB 0.910 69.823 68.868 0.075 0.000 0.993 169 T HN 0.577 nan 8.240 nan 0.000 0.535 170 E N 0.709 120.964 120.200 0.092 0.000 2.392 170 E HA 0.031 4.378 4.350 -0.005 0.000 0.259 170 E C 0.233 176.819 176.600 -0.023 0.000 1.108 170 E CA -0.127 56.323 56.400 0.083 0.000 0.916 170 E CB 0.580 30.303 29.700 0.039 0.000 0.989 170 E HN 0.717 nan 8.360 nan 0.000 0.432 171 Q N 2.221 121.951 119.800 -0.117 0.000 2.244 171 Q HA -0.104 4.233 4.340 -0.005 0.000 0.278 171 Q C -0.171 175.661 176.000 -0.280 0.000 1.093 171 Q CA 0.094 55.597 55.803 -0.499 0.000 0.916 171 Q CB 0.403 28.881 28.738 -0.434 0.000 1.159 171 Q HN 0.328 nan 8.270 nan 0.000 0.384 172 D N 2.568 122.791 120.400 -0.295 0.000 2.531 172 D HA -0.075 4.562 4.640 -0.005 0.000 0.239 172 D C -0.158 176.065 176.300 -0.128 0.000 1.144 172 D CA 0.369 54.268 54.000 -0.168 0.000 0.869 172 D CB 0.874 41.580 40.800 -0.156 0.000 1.160 172 D HN 0.557 nan 8.370 nan 0.000 0.484 173 S N 3.107 118.762 115.700 -0.074 0.000 2.660 173 S HA -0.054 4.413 4.470 -0.005 0.000 0.228 173 S C 1.052 175.626 174.600 -0.043 0.000 0.966 173 S CA 0.471 58.644 58.200 -0.045 0.000 0.940 173 S CB 0.362 63.553 63.200 -0.016 0.000 0.773 173 S HN 0.465 nan 8.310 nan 0.000 0.535 174 K N 1.145 121.509 120.400 -0.060 0.000 2.831 174 K HA 0.089 4.406 4.320 -0.005 0.000 0.251 174 K C 0.894 177.454 176.600 -0.067 0.000 1.221 174 K CA 0.519 56.776 56.287 -0.050 0.000 0.976 174 K CB -0.289 32.187 32.500 -0.040 0.000 1.745 174 K HN 0.157 nan 8.250 nan 0.000 0.414 175 D N 0.741 121.096 120.400 -0.075 0.000 2.336 175 D HA 0.015 4.652 4.640 -0.005 0.000 0.229 175 D C -0.456 175.759 176.300 -0.142 0.000 1.061 175 D CA 0.130 54.079 54.000 -0.086 0.000 0.875 175 D CB 0.057 40.822 40.800 -0.058 0.000 0.904 175 D HN 0.107 nan 8.370 nan 0.000 0.525 176 S N -0.925 114.671 115.700 -0.174 0.000 3.614 176 S HA -0.182 4.285 4.470 -0.005 0.000 0.360 176 S C 0.502 174.890 174.600 -0.353 0.000 1.023 176 S CA 0.969 59.010 58.200 -0.265 0.000 1.114 176 S CB -2.609 60.427 63.200 -0.272 0.000 0.907 176 S HN 0.840 nan 8.310 nan 0.000 0.470 177 T N -2.034 112.336 114.554 -0.305 0.000 2.919 177 T HA 0.811 5.158 4.350 -0.005 0.000 0.282 177 T C -0.467 173.924 174.700 -0.515 0.000 1.020 177 T CA -0.783 61.150 62.100 -0.278 0.000 0.994 177 T CB 1.130 69.927 68.868 -0.119 0.000 1.180 177 T HN 0.158 nan 8.240 nan 0.000 0.566 178 Y N -0.852 119.197 120.300 -0.418 0.000 2.562 178 Y HA 0.697 5.244 4.550 -0.005 0.000 0.343 178 Y C 0.328 175.705 175.900 -0.871 0.000 1.025 178 Y CA -0.843 56.893 58.100 -0.607 0.000 1.082 178 Y CB 2.711 40.735 38.460 -0.727 0.000 1.264 178 Y HN 0.759 nan 8.280 nan 0.000 0.478 179 S N 1.987 117.566 115.700 -0.202 0.000 2.570 179 S HA 0.773 5.240 4.470 -0.005 0.000 0.286 179 S C -1.694 173.071 174.600 0.274 0.000 1.099 179 S CA -0.770 57.478 58.200 0.081 0.000 0.913 179 S CB 1.944 65.203 63.200 0.098 0.000 1.085 179 S HN 0.596 nan 8.310 nan 0.000 0.480 180 L N 1.782 123.263 121.223 0.430 0.000 2.469 180 L HA 0.851 5.188 4.340 -0.005 0.000 0.256 180 L C -1.323 175.701 176.870 0.257 0.000 1.006 180 L CA -0.338 54.705 54.840 0.338 0.000 0.832 180 L CB 2.102 44.409 42.059 0.414 0.000 1.421 180 L HN 0.804 nan 8.230 nan 0.000 0.410 181 S N 1.203 117.028 115.700 0.208 0.000 2.538 181 S HA 0.678 5.145 4.470 -0.005 0.000 0.288 181 S C -1.033 173.692 174.600 0.209 0.000 1.108 181 S CA -0.565 57.760 58.200 0.207 0.000 0.971 181 S CB 1.803 65.112 63.200 0.182 0.000 1.041 181 S HN 0.675 nan 8.310 nan 0.000 0.483 182 S N 1.924 117.782 115.700 0.264 0.000 2.552 182 S HA 0.691 5.158 4.470 -0.005 0.000 0.314 182 S C -0.920 173.974 174.600 0.490 0.000 1.099 182 S CA -0.391 58.022 58.200 0.355 0.000 1.070 182 S CB 0.962 64.379 63.200 0.361 0.000 0.998 182 S HN 0.815 nan 8.310 nan 0.000 0.474 183 T N 5.393 120.138 114.554 0.319 0.000 2.786 183 T HA 0.424 4.771 4.350 -0.005 0.000 0.283 183 T C -0.783 173.864 174.700 -0.088 0.000 0.992 183 T CA -0.423 61.773 62.100 0.160 0.000 0.954 183 T CB 0.998 69.914 68.868 0.080 0.000 0.934 183 T HN 0.535 nan 8.240 nan 0.000 0.440 184 L N 4.137 125.083 121.223 -0.463 0.000 2.264 184 L HA 0.551 4.888 4.340 -0.005 0.000 0.289 184 L C -0.178 176.467 176.870 -0.375 0.000 1.044 184 L CA 0.272 54.671 54.840 -0.736 0.000 0.807 184 L CB 0.869 41.982 42.059 -1.576 0.000 1.192 184 L HN 0.589 nan 8.230 nan 0.000 0.425 185 T N 6.551 120.968 114.554 -0.229 0.000 2.797 185 T HA 0.709 5.056 4.350 -0.005 0.000 0.279 185 T C -0.428 174.225 174.700 -0.079 0.000 0.991 185 T CA -0.375 61.643 62.100 -0.137 0.000 0.979 185 T CB 0.914 69.728 68.868 -0.089 0.000 0.943 185 T HN 0.456 nan 8.240 nan 0.000 0.444 186 L N 1.638 122.832 121.223 -0.048 0.000 2.409 186 L HA 0.641 4.978 4.340 -0.005 0.000 0.255 186 L C 0.392 177.280 176.870 0.029 0.000 1.027 186 L CA -1.286 53.573 54.840 0.032 0.000 0.834 186 L CB 2.286 44.431 42.059 0.143 0.000 1.426 186 L HN 0.691 nan 8.230 nan 0.000 0.411 187 S N -0.693 115.043 115.700 0.060 0.000 2.617 187 S HA 0.208 4.675 4.470 -0.005 0.000 0.269 187 S C 0.753 175.410 174.600 0.094 0.000 1.292 187 S CA -0.498 57.732 58.200 0.049 0.000 1.010 187 S CB 1.668 64.895 63.200 0.044 0.000 0.944 187 S HN 0.763 nan 8.310 nan 0.000 0.536 188 K N 0.982 121.426 120.400 0.073 0.000 2.063 188 K HA -0.166 4.151 4.320 -0.005 0.000 0.208 188 K C 2.189 178.873 176.600 0.140 0.000 1.048 188 K CA 1.506 57.862 56.287 0.117 0.000 0.928 188 K CB -0.901 31.641 32.500 0.069 0.000 0.713 188 K HN 0.776 nan 8.250 nan 0.000 0.442 189 A N 1.326 124.196 122.820 0.083 0.000 1.877 189 A HA -0.220 4.097 4.320 -0.005 0.000 0.216 189 A C 1.940 179.554 177.584 0.050 0.000 1.186 189 A CA 2.096 54.166 52.037 0.054 0.000 0.620 189 A CB -0.857 18.161 19.000 0.030 0.000 0.822 189 A HN 0.588 nan 8.150 nan 0.000 0.443 190 D N -1.703 118.745 120.400 0.079 0.000 2.097 190 D HA -0.215 4.422 4.640 -0.005 0.000 0.195 190 D C 1.769 178.161 176.300 0.152 0.000 0.989 190 D CA 1.658 55.711 54.000 0.088 0.000 0.827 190 D CB -0.438 40.438 40.800 0.126 0.000 0.966 190 D HN 0.481 nan 8.370 nan 0.000 0.456 191 Y N 1.504 121.874 120.300 0.116 0.000 2.165 191 Y HA -0.119 4.428 4.550 -0.004 0.000 0.286 191 Y C 1.841 177.859 175.900 0.196 0.000 1.155 191 Y CA 2.034 60.253 58.100 0.198 0.000 1.164 191 Y CB -0.321 38.183 38.460 0.074 0.000 0.978 191 Y HN 0.069 nan 8.280 nan 0.000 0.513 192 E N -0.430 119.761 120.200 -0.015 0.000 2.478 192 E HA -0.147 4.200 4.350 -0.005 0.000 0.198 192 E C 1.630 178.138 176.600 -0.154 0.000 1.046 192 E CA 0.524 56.858 56.400 -0.111 0.000 0.870 192 E CB -0.025 29.679 29.700 0.006 0.000 0.818 192 E HN 0.261 nan 8.360 nan 0.000 0.527 193 K N -0.051 120.215 120.400 -0.223 0.000 2.432 193 K HA 0.029 4.346 4.320 -0.005 0.000 0.196 193 K C 0.272 176.497 176.600 -0.626 0.000 1.038 193 K CA 0.582 56.619 56.287 -0.417 0.000 0.986 193 K CB 0.275 32.459 32.500 -0.527 0.000 0.782 193 K HN 0.124 nan 8.250 nan 0.000 0.485 194 H N -1.590 117.417 119.070 -0.105 0.000 2.864 194 H HA 0.323 4.876 4.556 -0.005 0.000 0.354 194 H C 0.408 175.626 175.328 -0.183 0.000 1.208 194 H CA -0.692 55.245 56.048 -0.185 0.000 1.191 194 H CB 1.674 31.237 29.762 -0.331 0.000 1.889 194 H HN -0.270 nan 8.280 nan 0.000 0.574 195 K N 0.386 120.734 120.400 -0.086 0.000 2.312 195 K HA 0.196 4.513 4.320 -0.005 0.000 0.206 195 K C 0.250 176.766 176.600 -0.141 0.000 1.121 195 K CA 0.397 56.642 56.287 -0.070 0.000 0.923 195 K CB 0.587 33.057 32.500 -0.050 0.000 1.162 195 K HN 0.180 nan 8.250 nan 0.000 0.478 196 V N 2.686 122.427 119.914 -0.288 0.000 2.439 196 V HA 0.268 4.385 4.120 -0.005 0.000 0.282 196 V C -0.892 174.849 176.094 -0.589 0.000 1.039 196 V CA -0.591 61.514 62.300 -0.326 0.000 0.913 196 V CB 0.637 32.338 31.823 -0.203 0.000 0.983 196 V HN 0.097 nan 8.190 nan 0.000 0.460 197 Y N 2.321 122.378 120.300 -0.404 0.000 2.446 197 Y HA 0.833 5.380 4.550 -0.004 0.000 0.345 197 Y C 0.224 176.029 175.900 -0.157 0.000 0.984 197 Y CA -0.543 57.398 58.100 -0.265 0.000 1.058 197 Y CB 2.374 40.600 38.460 -0.391 0.000 1.220 197 Y HN 0.801 nan 8.280 nan 0.000 0.455 198 A N 0.901 123.848 122.820 0.212 0.000 2.594 198 A HA 0.671 4.988 4.320 -0.005 0.000 0.296 198 A C -1.471 176.067 177.584 -0.078 0.000 1.056 198 A CA -0.865 51.220 52.037 0.081 0.000 0.693 198 A CB 0.241 19.233 19.000 -0.014 0.000 1.278 198 A HN 1.030 nan 8.150 nan 0.000 0.408 199 c N 0.287 118.690 118.600 -0.329 0.000 2.379 199 c HA 0.865 5.432 4.570 -0.005 0.000 0.323 199 c C -0.226 173.655 174.090 -0.348 0.000 1.262 199 c CA -0.652 55.299 56.329 -0.629 0.000 1.581 199 c CB 0.728 42.588 42.510 -1.082 0.000 2.221 199 c HN 0.983 nan 8.230 nan 0.000 0.497 200 E N 2.107 122.132 120.200 -0.290 0.000 2.133 200 E HA 0.573 4.920 4.350 -0.005 0.000 0.274 200 E C -1.178 175.308 176.600 -0.190 0.000 0.930 200 E CA -0.373 55.913 56.400 -0.190 0.000 0.770 200 E CB 1.458 31.080 29.700 -0.129 0.000 1.104 200 E HN 0.713 nan 8.360 nan 0.000 0.403 201 V N 4.199 124.010 119.914 -0.173 0.000 2.398 201 V HA 0.323 4.441 4.120 -0.005 0.000 0.286 201 V C -0.165 175.858 176.094 -0.119 0.000 1.026 201 V CA -0.522 61.678 62.300 -0.167 0.000 0.868 201 V CB 1.674 33.379 31.823 -0.197 0.000 0.982 201 V HN 0.709 nan 8.190 nan 0.000 0.443 202 T N 5.005 119.500 114.554 -0.098 0.000 2.815 202 T HA 0.496 4.843 4.350 -0.005 0.000 0.289 202 T C -0.768 173.914 174.700 -0.030 0.000 1.000 202 T CA -0.315 61.747 62.100 -0.063 0.000 0.958 202 T CB 0.448 69.278 68.868 -0.064 0.000 0.944 202 T HN 0.783 nan 8.240 nan 0.000 0.442 203 H N 1.923 120.914 119.070 -0.131 0.000 2.961 203 H HA 0.251 4.804 4.556 -0.005 0.000 0.371 203 H C 0.720 176.002 175.328 -0.077 0.000 1.190 203 H CA -0.532 55.438 56.048 -0.131 0.000 1.138 203 H CB 2.185 31.831 29.762 -0.195 0.000 1.816 203 H HN 0.649 nan 8.280 nan 0.000 0.551 204 Q N 2.332 121.777 119.800 -0.592 0.000 2.197 204 Q HA -0.089 4.248 4.340 -0.005 0.000 0.207 204 Q C 1.317 177.285 176.000 -0.053 0.000 0.984 204 Q CA 2.186 57.805 55.803 -0.307 0.000 0.869 204 Q CB -0.329 28.183 28.738 -0.376 0.000 0.906 204 Q HN 0.817 nan 8.270 nan 0.000 0.426 205 G N 0.102 109.021 108.800 0.198 0.000 2.744 205 G HA2 0.091 4.048 3.960 -0.005 0.000 0.211 205 G HA3 0.091 4.048 3.960 -0.005 0.000 0.211 205 G C 0.205 175.182 174.900 0.129 0.000 1.143 205 G CA -0.216 45.014 45.100 0.216 0.000 0.788 205 G HN 0.213 nan 8.290 nan 0.000 0.534 206 L N 1.110 122.398 121.223 0.109 0.000 2.264 206 L HA 0.226 4.563 4.340 -0.005 0.000 0.289 206 L C 1.478 178.354 176.870 0.010 0.000 1.044 206 L CA -0.604 54.260 54.840 0.039 0.000 0.807 206 L CB 1.789 43.858 42.059 0.017 0.000 1.192 206 L HN -0.025 nan 8.230 nan 0.000 0.425 207 S N 1.113 116.814 115.700 0.003 0.000 2.420 207 S HA -0.119 4.348 4.470 -0.005 0.000 0.237 207 S C 0.626 175.218 174.600 -0.014 0.000 1.023 207 S CA 1.370 59.567 58.200 -0.005 0.000 0.991 207 S CB -0.148 63.049 63.200 -0.006 0.000 0.792 207 S HN 0.865 nan 8.310 nan 0.000 0.488 208 S N -0.704 114.985 115.700 -0.020 0.000 2.567 208 S HA 0.434 4.902 4.470 -0.005 0.000 0.270 208 S C -3.463 171.115 174.600 -0.036 0.000 1.152 208 S CA -1.639 56.544 58.200 -0.028 0.000 0.835 208 S CB 0.987 64.171 63.200 -0.027 0.000 1.115 208 S HN -0.046 nan 8.310 nan 0.000 0.459 209 P HA 0.122 nan 4.420 nan 0.000 0.260 209 P C -0.634 176.627 177.300 -0.064 0.000 1.172 209 P CA 0.006 63.072 63.100 -0.057 0.000 0.760 209 P CB 0.226 31.891 31.700 -0.058 0.000 0.773 210 V N 4.695 124.561 119.914 -0.081 0.000 2.481 210 V HA 0.332 4.449 4.120 -0.005 0.000 0.286 210 V C 0.606 176.635 176.094 -0.109 0.000 1.042 210 V CA 0.156 62.401 62.300 -0.092 0.000 0.928 210 V CB 1.694 33.452 31.823 -0.108 0.000 0.986 210 V HN 0.612 nan 8.190 nan 0.000 0.462 211 T N 4.827 119.323 114.554 -0.097 0.000 2.861 211 T HA 0.602 4.949 4.350 -0.005 0.000 0.287 211 T C -0.708 173.939 174.700 -0.088 0.000 1.003 211 T CA -0.782 61.258 62.100 -0.100 0.000 0.977 211 T CB 1.773 70.594 68.868 -0.079 0.000 0.996 211 T HN 0.476 nan 8.240 nan 0.000 0.448 212 K N 1.661 122.007 120.400 -0.089 0.000 2.378 212 K HA 0.816 5.133 4.320 -0.005 0.000 0.252 212 K C -0.792 175.822 176.600 0.023 0.000 0.931 212 K CA -0.483 55.778 56.287 -0.045 0.000 0.794 212 K CB 1.682 34.138 32.500 -0.075 0.000 1.181 212 K HN 0.822 nan 8.250 nan 0.000 0.425 213 S N 0.952 116.707 115.700 0.092 0.000 2.636 213 S HA 0.832 5.299 4.470 -0.005 0.000 0.268 213 S C -1.381 173.384 174.600 0.275 0.000 1.159 213 S CA -1.018 57.275 58.200 0.154 0.000 0.815 213 S CB 0.846 64.059 63.200 0.022 0.000 1.130 213 S HN 0.544 nan 8.310 nan 0.000 0.471 214 F N -0.871 119.164 119.950 0.141 0.000 2.741 214 F HA 0.789 5.313 4.527 -0.005 0.000 0.313 214 F C -0.439 175.477 175.800 0.194 0.000 1.153 214 F CA -0.882 57.203 58.000 0.141 0.000 0.931 214 F CB 0.724 39.810 39.000 0.145 0.000 1.335 214 F HN 0.611 nan 8.300 nan 0.000 0.460 215 N N -0.632 118.189 118.700 0.203 0.000 2.082 215 N HA 0.459 5.196 4.740 -0.005 0.000 0.228 215 N C -0.628 175.049 175.510 0.279 0.000 1.341 215 N CA -0.410 52.705 53.050 0.107 0.000 0.873 215 N CB 1.045 39.556 38.487 0.039 0.000 1.137 215 N HN 0.761 nan 8.380 nan 0.000 0.505 216 R N 0.000 120.763 120.500 0.438 0.000 2.786 216 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 216 R CA 0.000 56.301 56.100 0.336 0.000 0.921 216 R CB 0.000 30.444 30.300 0.239 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535