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 2buz_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELKETPSQTG GPYVHIGLLP KQANIEVFEH NLDNNLVQDN TQGQRIRLEG DATA SEQUENCE QVFDGLGLPL RDVLIEIWQA DTNGVYPSQA DTQGNFLGWG RTGADFGTGF DATA SEQUENCE WSFNTIKPGA VPGRKGSTQA PHISLIIFAH GINIGLHTRV YFDDEAEANA DATA SEQUENCE KDPVLNSIEW ATRRQTLVAK REERDGEVVY RFDIRIQGEN ETVFFDI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.599 176.600 -0.002 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 L N 2.403 123.625 121.223 -0.003 0.000 2.352 5 L HA 0.576 4.917 4.340 0.000 0.000 0.269 5 L C 0.058 176.927 176.870 -0.001 0.000 1.034 5 L CA -0.970 53.869 54.840 -0.002 0.000 0.806 5 L CB 1.371 43.428 42.059 -0.004 0.000 1.244 5 L HN 0.380 nan 8.230 nan 0.000 0.447 6 K N 1.118 121.518 120.400 0.000 0.000 2.143 6 K HA 0.218 4.538 4.320 0.000 0.000 0.272 6 K C -0.368 176.233 176.600 0.002 0.000 1.001 6 K CA -0.595 55.694 56.287 0.002 0.000 0.915 6 K CB 1.460 33.962 32.500 0.004 0.000 1.047 6 K HN 0.485 nan 8.250 nan 0.000 0.458 7 E N 1.438 121.641 120.200 0.005 0.000 2.442 7 E HA -0.047 4.303 4.350 0.000 0.000 0.262 7 E C -0.676 175.928 176.600 0.006 0.000 1.004 7 E CA 0.134 56.537 56.400 0.006 0.000 0.928 7 E CB 0.611 30.319 29.700 0.012 0.000 0.937 7 E HN 0.351 nan 8.360 nan 0.000 0.446 8 T N 6.414 120.970 114.554 0.004 0.000 2.908 8 T HA 0.078 4.428 4.350 0.000 0.000 0.301 8 T C -2.048 172.657 174.700 0.009 0.000 1.019 8 T CA -0.914 61.188 62.100 0.003 0.000 1.152 8 T CB 0.372 69.239 68.868 -0.002 0.000 0.966 8 T HN 0.424 nan 8.240 nan 0.000 0.540 9 P HA 0.179 nan 4.420 nan 0.000 0.271 9 P C -0.159 177.149 177.300 0.014 0.000 1.216 9 P CA -0.415 62.692 63.100 0.012 0.000 0.776 9 P CB 0.709 32.414 31.700 0.009 0.000 0.881 10 S N 1.738 117.451 115.700 0.022 0.000 2.593 10 S HA 0.204 4.675 4.470 0.000 0.000 0.269 10 S C -0.283 174.327 174.600 0.018 0.000 1.334 10 S CA -0.299 57.917 58.200 0.027 0.000 1.015 10 S CB -0.042 63.186 63.200 0.046 0.000 0.912 10 S HN 0.401 nan 8.310 nan 0.000 0.541 11 Q N 0.992 120.800 119.800 0.014 0.000 2.456 11 Q HA 0.269 4.609 4.340 0.000 0.000 0.284 11 Q C -0.493 175.516 176.000 0.015 0.000 1.061 11 Q CA -0.630 55.179 55.803 0.010 0.000 0.799 11 Q CB 1.559 30.299 28.738 0.002 0.000 1.445 11 Q HN 0.774 nan 8.270 nan 0.000 0.411 12 T N -0.636 113.929 114.554 0.019 0.000 2.906 12 T HA 0.124 4.474 4.350 0.000 0.000 0.320 12 T C 1.304 176.009 174.700 0.008 0.000 1.088 12 T CA 0.958 63.076 62.100 0.031 0.000 1.120 12 T CB 0.344 69.238 68.868 0.043 0.000 1.000 12 T HN 0.697 nan 8.240 nan 0.000 0.550 13 G N 1.909 110.711 108.800 0.003 0.000 2.534 13 G HA2 0.409 4.369 3.960 0.000 0.000 0.217 13 G HA3 0.409 4.369 3.960 0.000 0.000 0.217 13 G C 0.919 175.788 174.900 -0.052 0.000 1.128 13 G CA 0.459 45.523 45.100 -0.059 0.000 0.784 13 G HN 1.520 nan 8.290 nan 0.000 0.542 14 G N -0.149 108.637 108.800 -0.022 0.000 2.795 14 G HA2 -0.116 3.844 3.960 0.000 0.000 0.664 14 G HA3 -0.116 3.844 3.960 0.000 0.000 0.664 14 G C -1.097 173.651 174.900 -0.253 0.000 1.381 14 G CA -0.073 44.965 45.100 -0.103 0.000 0.853 14 G HN 0.141 nan 8.290 nan 0.000 0.545 15 P HA -0.006 nan 4.420 nan 0.000 0.229 15 P C 0.584 177.562 177.300 -0.537 0.000 1.160 15 P CA 1.400 64.104 63.100 -0.659 0.000 0.777 15 P CB -0.003 31.082 31.700 -1.025 0.000 0.814 16 Y N -1.408 118.841 120.300 -0.086 0.000 2.571 16 Y HA 0.165 4.715 4.550 0.000 0.000 0.275 16 Y C 2.180 178.071 175.900 -0.014 0.000 1.179 16 Y CA -0.809 57.300 58.100 0.015 0.000 1.242 16 Y CB -1.006 37.463 38.460 0.014 0.000 1.126 16 Y HN -0.246 nan 8.280 nan 0.000 0.524 17 V N 0.936 120.796 119.914 -0.090 0.000 2.909 17 V HA -0.331 3.789 4.120 0.000 0.000 0.265 17 V C 1.428 177.480 176.094 -0.070 0.000 1.128 17 V CA 2.322 64.547 62.300 -0.125 0.000 1.149 17 V CB -0.415 31.293 31.823 -0.192 0.000 0.725 17 V HN 0.623 nan 8.190 nan 0.000 0.511 18 H N -2.002 117.161 119.070 0.155 0.000 2.553 18 H HA 0.252 4.808 4.556 0.000 0.000 0.265 18 H C 1.831 177.234 175.328 0.124 0.000 0.964 18 H CA 0.513 56.645 56.048 0.141 0.000 1.156 18 H CB -0.450 29.399 29.762 0.145 0.000 1.411 18 H HN 0.437 nan 8.280 nan 0.000 0.558 19 I N 0.650 121.378 120.570 0.262 0.000 2.252 19 I HA -0.118 4.052 4.170 0.000 0.000 0.245 19 I C 2.454 178.644 176.117 0.121 0.000 1.102 19 I CA 1.496 62.887 61.300 0.153 0.000 1.385 19 I CB -0.099 37.961 38.000 0.099 0.000 1.064 19 I HN 0.499 nan 8.210 nan 0.000 0.414 20 G N -0.098 108.777 108.800 0.125 0.000 2.492 20 G HA2 -0.049 3.911 3.960 0.000 0.000 0.214 20 G HA3 -0.049 3.911 3.960 0.000 0.000 0.214 20 G C 1.335 176.328 174.900 0.156 0.000 1.147 20 G CA 0.114 45.285 45.100 0.119 0.000 0.809 20 G HN 0.118 nan 8.290 nan 0.000 0.533 21 L N -0.392 120.920 121.223 0.149 0.000 2.463 21 L HA 0.495 4.835 4.340 0.000 0.000 0.219 21 L C 0.952 177.949 176.870 0.212 0.000 1.088 21 L CA 0.646 55.588 54.840 0.170 0.000 0.849 21 L CB 0.091 42.223 42.059 0.122 0.000 1.012 21 L HN 0.085 nan 8.230 nan 0.000 0.468 22 L N 1.074 122.424 121.223 0.211 0.000 2.725 22 L HA 0.221 4.561 4.340 0.000 0.000 0.270 22 L C -1.406 175.549 176.870 0.141 0.000 1.422 22 L CA -0.670 54.279 54.840 0.180 0.000 0.770 22 L CB 1.222 43.375 42.059 0.158 0.000 1.081 22 L HN -0.077 nan 8.230 nan 0.000 0.527 23 P HA -0.244 nan 4.420 nan 0.000 0.216 23 P C 1.378 178.692 177.300 0.023 0.000 1.153 23 P CA 1.227 64.360 63.100 0.055 0.000 0.858 23 P CB 0.332 32.014 31.700 -0.029 0.000 0.789 24 K N -0.060 120.367 120.400 0.045 0.000 2.127 24 K HA -0.189 4.131 4.320 0.000 0.000 0.208 24 K C 1.999 178.595 176.600 -0.006 0.000 1.047 24 K CA 1.582 57.883 56.287 0.023 0.000 0.927 24 K CB -0.547 31.984 32.500 0.052 0.000 0.716 24 K HN 0.245 nan 8.250 nan 0.000 0.450 25 Q N -1.616 118.173 119.800 -0.018 0.000 2.320 25 Q HA 0.159 4.499 4.340 0.000 0.000 0.201 25 Q C 0.686 176.626 176.000 -0.100 0.000 0.910 25 Q CA 0.315 56.067 55.803 -0.085 0.000 0.946 25 Q CB 0.792 29.448 28.738 -0.138 0.000 1.062 25 Q HN 0.251 nan 8.270 nan 0.000 0.503 26 A N -0.166 122.639 122.820 -0.026 0.000 2.538 26 A HA 0.265 4.585 4.320 0.000 0.000 0.269 26 A C -0.132 177.456 177.584 0.006 0.000 1.231 26 A CA -0.281 51.767 52.037 0.018 0.000 0.948 26 A CB -0.083 18.960 19.000 0.073 0.000 1.110 26 A HN 0.421 nan 8.150 nan 0.000 0.529 27 N N -0.926 117.766 118.700 -0.014 0.000 2.776 27 N HA -0.140 4.600 4.740 0.000 0.000 0.249 27 N C -0.703 174.789 175.510 -0.030 0.000 1.111 27 N CA 1.057 54.096 53.050 -0.019 0.000 0.711 27 N CB -1.512 36.969 38.487 -0.010 0.000 1.065 27 N HN 0.583 nan 8.380 nan 0.000 0.556 28 I N 0.705 121.250 120.570 -0.042 0.000 2.359 28 I HA 0.161 4.331 4.170 0.000 0.000 0.284 28 I C 0.017 176.072 176.117 -0.104 0.000 1.018 28 I CA -0.376 60.878 61.300 -0.077 0.000 1.173 28 I CB 1.199 39.144 38.000 -0.092 0.000 1.326 28 I HN 0.054 nan 8.210 nan 0.000 0.462 29 E N 5.383 125.527 120.200 -0.095 0.000 2.026 29 E HA 0.112 4.462 4.350 0.000 0.000 0.253 29 E C 0.545 177.063 176.600 -0.136 0.000 1.056 29 E CA -0.112 56.234 56.400 -0.090 0.000 0.927 29 E CB 1.672 31.342 29.700 -0.050 0.000 1.172 29 E HN 0.543 nan 8.360 nan 0.000 0.445 30 V N 3.023 122.777 119.914 -0.268 0.000 3.523 30 V HA 0.258 4.378 4.120 0.000 0.000 0.255 30 V C -0.209 175.743 176.094 -0.236 0.000 1.226 30 V CA 0.388 62.478 62.300 -0.350 0.000 1.092 30 V CB 0.254 31.712 31.823 -0.608 0.000 0.817 30 V HN 0.339 nan 8.190 nan 0.000 0.458 31 F N 0.398 120.352 119.950 0.007 0.000 2.492 31 F HA 0.441 4.968 4.527 0.000 0.000 0.327 31 F C 1.265 177.050 175.800 -0.025 0.000 1.079 31 F CA -0.347 57.658 58.000 0.009 0.000 0.967 31 F CB 1.941 40.963 39.000 0.036 0.000 1.169 31 F HN -0.041 nan 8.300 nan 0.000 0.472 32 E N 0.582 120.869 120.200 0.144 0.000 2.060 32 E HA -0.065 4.285 4.350 0.000 0.000 0.189 32 E C 0.002 176.459 176.600 -0.239 0.000 0.974 32 E CA 0.644 56.987 56.400 -0.095 0.000 0.808 32 E CB 0.224 29.816 29.700 -0.180 0.000 0.768 32 E HN 0.445 nan 8.360 nan 0.000 0.453 33 H N 1.036 120.169 119.070 0.104 0.000 2.519 33 H HA 0.323 4.879 4.556 0.000 0.000 0.316 33 H C -0.681 174.702 175.328 0.092 0.000 1.065 33 H CA -0.469 55.624 56.048 0.074 0.000 1.264 33 H CB 0.793 30.573 29.762 0.030 0.000 1.413 33 H HN 0.131 nan 8.280 nan 0.000 0.465 34 N N 3.590 122.414 118.700 0.206 0.000 2.362 34 N HA 0.258 4.998 4.740 0.000 0.000 0.298 34 N C -0.102 175.524 175.510 0.194 0.000 1.048 34 N CA -0.656 52.518 53.050 0.206 0.000 0.858 34 N CB 2.571 41.174 38.487 0.193 0.000 1.218 34 N HN 0.358 nan 8.380 nan 0.000 0.488 35 L N 1.689 123.040 121.223 0.214 0.000 2.371 35 L HA 0.272 4.612 4.340 0.000 0.000 0.272 35 L C 0.438 177.438 176.870 0.216 0.000 1.124 35 L CA -0.172 54.833 54.840 0.275 0.000 0.816 35 L CB 0.421 42.730 42.059 0.418 0.000 1.129 35 L HN 0.687 nan 8.230 nan 0.000 0.448 36 D N 0.215 120.722 120.400 0.178 0.000 3.057 36 D HA 0.103 4.743 4.640 0.000 0.000 0.328 36 D C -0.217 176.127 176.300 0.073 0.000 1.317 36 D CA -0.658 53.402 54.000 0.100 0.000 0.973 36 D CB 0.244 41.100 40.800 0.094 0.000 1.424 36 D HN 0.381 nan 8.370 nan 0.000 0.569 37 N N -0.770 117.973 118.700 0.071 0.000 2.276 37 N HA 0.019 4.759 4.740 0.000 0.000 0.212 37 N C -0.805 174.844 175.510 0.232 0.000 1.127 37 N CA -0.337 52.807 53.050 0.157 0.000 0.834 37 N CB -0.486 37.922 38.487 -0.131 0.000 1.014 37 N HN 0.500 nan 8.380 nan 0.000 0.491 38 N N 0.706 119.507 118.700 0.169 0.000 2.511 38 N HA 0.178 4.918 4.740 0.000 0.000 0.249 38 N C -0.368 175.243 175.510 0.168 0.000 0.971 38 N CA -0.452 52.697 53.050 0.167 0.000 0.938 38 N CB 0.795 39.356 38.487 0.124 0.000 1.131 38 N HN -0.083 nan 8.380 nan 0.000 0.505 39 L N 3.426 124.765 121.223 0.193 0.000 2.567 39 L HA 0.221 4.561 4.340 0.000 0.000 0.225 39 L C -0.007 177.029 176.870 0.276 0.000 1.119 39 L CA 0.328 55.282 54.840 0.190 0.000 0.871 39 L CB 0.419 42.595 42.059 0.194 0.000 1.036 39 L HN 0.385 nan 8.230 nan 0.000 0.459 40 V N 0.432 120.479 119.914 0.221 0.000 2.406 40 V HA 0.254 4.374 4.120 0.000 0.000 0.272 40 V C 0.229 176.411 176.094 0.146 0.000 1.043 40 V CA -0.627 61.785 62.300 0.188 0.000 0.915 40 V CB 0.930 32.829 31.823 0.128 0.000 0.988 40 V HN 0.261 nan 8.190 nan 0.000 0.466 41 Q N 2.231 122.119 119.800 0.147 0.000 2.195 41 Q HA 0.308 4.648 4.340 0.000 0.000 0.250 41 Q C 0.299 176.346 176.000 0.079 0.000 0.988 41 Q CA -0.893 54.976 55.803 0.110 0.000 0.911 41 Q CB 1.248 30.055 28.738 0.114 0.000 1.258 41 Q HN 0.613 nan 8.270 nan 0.000 0.475 42 D N 0.434 120.872 120.400 0.062 0.000 2.218 42 D HA -0.116 4.524 4.640 0.000 0.000 0.204 42 D C 0.460 176.780 176.300 0.034 0.000 0.976 42 D CA 1.337 55.363 54.000 0.044 0.000 0.853 42 D CB 0.008 40.831 40.800 0.038 0.000 0.939 42 D HN 0.379 nan 8.370 nan 0.000 0.481 43 N N -0.662 118.061 118.700 0.039 0.000 2.230 43 N HA 0.029 4.769 4.740 0.000 0.000 0.202 43 N C -0.553 174.969 175.510 0.020 0.000 1.119 43 N CA 0.071 53.137 53.050 0.025 0.000 0.851 43 N CB 0.613 39.116 38.487 0.027 0.000 0.990 43 N HN -0.102 nan 8.380 nan 0.000 0.497 44 T N 1.409 115.982 114.554 0.032 0.000 2.902 44 T HA 0.062 4.412 4.350 0.000 0.000 0.301 44 T C 0.432 175.097 174.700 -0.058 0.000 1.012 44 T CA 0.176 62.281 62.100 0.009 0.000 1.151 44 T CB 0.633 69.536 68.868 0.057 0.000 0.946 44 T HN 0.147 nan 8.240 nan 0.000 0.542 45 Q N 1.094 120.827 119.800 -0.112 0.000 2.260 45 Q HA 0.590 4.930 4.340 0.000 0.000 0.242 45 Q C 0.681 176.566 176.000 -0.191 0.000 0.932 45 Q CA -0.450 55.276 55.803 -0.128 0.000 0.891 45 Q CB 1.452 30.117 28.738 -0.122 0.000 1.222 45 Q HN 1.017 nan 8.270 nan 0.000 0.453 46 G N 0.820 109.531 108.800 -0.148 0.000 2.440 46 G HA2 -0.123 3.837 3.960 0.000 0.000 0.684 46 G HA3 -0.123 3.837 3.960 0.000 0.000 0.684 46 G C -1.401 173.426 174.900 -0.121 0.000 1.309 46 G CA -0.861 44.142 45.100 -0.163 0.000 0.931 46 G HN 0.693 nan 8.290 nan 0.000 0.612 47 Q N -0.067 119.662 119.800 -0.117 0.000 2.288 47 Q HA 0.717 5.057 4.340 0.000 0.000 0.258 47 Q C 0.307 176.268 176.000 -0.064 0.000 0.957 47 Q CA -0.524 55.231 55.803 -0.080 0.000 0.919 47 Q CB 0.947 29.642 28.738 -0.073 0.000 1.185 47 Q HN 0.531 nan 8.270 nan 0.000 0.408 48 R N 2.869 123.349 120.500 -0.033 0.000 2.537 48 R HA 0.385 4.725 4.340 0.000 0.000 0.280 48 R C -0.244 176.072 176.300 0.025 0.000 1.058 48 R CA 0.310 56.410 56.100 0.001 0.000 1.057 48 R CB 0.210 30.517 30.300 0.011 0.000 0.973 48 R HN 0.800 nan 8.270 nan 0.000 0.438 49 I N -2.102 118.509 120.570 0.068 0.000 2.994 49 I HA 0.588 4.758 4.170 0.000 0.000 0.306 49 I C -0.871 175.344 176.117 0.163 0.000 1.195 49 I CA -1.278 60.097 61.300 0.124 0.000 1.001 49 I CB 2.537 40.668 38.000 0.218 0.000 1.244 49 I HN 0.402 nan 8.210 nan 0.000 0.437 50 R N 3.392 123.997 120.500 0.174 0.000 2.445 50 R HA 0.698 5.038 4.340 0.000 0.000 0.308 50 R C -1.930 174.529 176.300 0.266 0.000 0.961 50 R CA -0.759 55.453 56.100 0.187 0.000 0.862 50 R CB 1.864 32.229 30.300 0.108 0.000 1.144 50 R HN 0.767 nan 8.270 nan 0.000 0.447 51 L N 4.637 126.057 121.223 0.328 0.000 2.305 51 L HA 0.448 4.788 4.340 0.000 0.000 0.284 51 L C -1.026 175.986 176.870 0.236 0.000 1.013 51 L CA 0.130 55.203 54.840 0.388 0.000 0.819 51 L CB 1.266 43.633 42.059 0.513 0.000 1.227 51 L HN 0.834 nan 8.230 nan 0.000 0.417 52 E N 3.421 123.619 120.200 -0.004 0.000 2.433 52 E HA 0.910 5.261 4.350 0.000 0.000 0.278 52 E C -0.876 175.313 176.600 -0.686 0.000 0.976 52 E CA -0.882 55.247 56.400 -0.452 0.000 0.793 52 E CB 1.991 31.612 29.700 -0.131 0.000 1.311 52 E HN 0.742 nan 8.360 nan 0.000 0.460 53 G N 0.212 108.284 108.800 -1.213 0.000 2.335 53 G HA2 0.344 4.305 3.960 0.000 0.000 0.291 53 G HA3 0.344 4.305 3.960 0.000 0.000 0.291 53 G C -1.724 172.477 174.900 -1.164 0.000 1.261 53 G CA -0.711 43.876 45.100 -0.854 0.000 0.871 53 G HN 0.485 nan 8.290 nan 0.000 0.491 54 Q N -1.467 117.950 119.800 -0.638 0.000 2.495 54 Q HA 0.667 5.007 4.340 0.000 0.000 0.287 54 Q C -1.373 174.410 176.000 -0.362 0.000 1.078 54 Q CA -0.948 54.472 55.803 -0.638 0.000 0.793 54 Q CB 3.313 31.375 28.738 -1.127 0.000 1.459 54 Q HN 0.417 nan 8.270 nan 0.000 0.422 55 V N 1.790 121.477 119.914 -0.378 0.000 2.448 55 V HA 0.527 4.647 4.120 0.000 0.000 0.295 55 V C -1.107 174.689 176.094 -0.496 0.000 1.025 55 V CA -0.503 61.630 62.300 -0.279 0.000 0.859 55 V CB 0.758 32.529 31.823 -0.087 0.000 0.988 55 V HN 0.538 nan 8.190 nan 0.000 0.431 56 F N 2.837 122.791 119.950 0.007 0.000 2.492 56 F HA 0.567 5.094 4.527 0.000 0.000 0.327 56 F C 0.468 176.266 175.800 -0.003 0.000 1.079 56 F CA -0.892 57.104 58.000 -0.008 0.000 0.967 56 F CB 1.521 40.507 39.000 -0.024 0.000 1.169 56 F HN 0.659 nan 8.300 nan 0.000 0.472 57 D N 0.512 121.021 120.400 0.182 0.000 2.478 57 D HA 0.241 4.881 4.640 0.000 0.000 0.274 57 D C 1.410 177.761 176.300 0.086 0.000 1.234 57 D CA -0.561 53.495 54.000 0.092 0.000 1.069 57 D CB 0.124 40.951 40.800 0.045 0.000 1.113 57 D HN 0.585 nan 8.370 nan 0.000 0.571 58 G N -1.191 107.633 108.800 0.040 0.000 2.535 58 G HA2 -0.100 3.860 3.960 0.000 0.000 0.218 58 G HA3 -0.100 3.860 3.960 0.000 0.000 0.218 58 G C 1.232 176.138 174.900 0.010 0.000 1.122 58 G CA 0.284 45.395 45.100 0.019 0.000 0.769 58 G HN 0.403 nan 8.290 nan 0.000 0.549 59 L N -0.433 120.803 121.223 0.021 0.000 2.693 59 L HA 0.315 4.655 4.340 0.000 0.000 0.235 59 L C 1.829 178.706 176.870 0.012 0.000 1.127 59 L CA 0.388 55.233 54.840 0.009 0.000 0.914 59 L CB 0.396 42.462 42.059 0.011 0.000 1.193 59 L HN 0.316 nan 8.230 nan 0.000 0.502 60 G N 0.905 109.728 108.800 0.038 0.000 2.157 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 60 G C -0.190 174.817 174.900 0.179 0.000 0.982 60 G CA -0.103 45.008 45.100 0.018 0.000 0.650 60 G HN 0.159 nan 8.290 nan 0.000 0.527 61 L N 2.726 124.057 121.223 0.180 0.000 2.305 61 L HA 0.656 4.997 4.340 0.000 0.000 0.281 61 L C -1.715 175.286 176.870 0.218 0.000 1.085 61 L CA -2.251 52.698 54.840 0.182 0.000 0.813 61 L CB 0.626 42.740 42.059 0.092 0.000 1.157 61 L HN -0.027 nan 8.230 nan 0.000 0.436 62 P HA 0.129 nan 4.420 nan 0.000 0.275 62 P C -1.019 176.257 177.300 -0.040 0.000 1.227 62 P CA -0.418 62.627 63.100 -0.092 0.000 0.781 62 P CB 0.816 32.395 31.700 -0.201 0.000 0.906 63 L N 4.300 125.482 121.223 -0.068 0.000 2.319 63 L HA 0.234 4.574 4.340 0.000 0.000 0.280 63 L C 1.783 178.678 176.870 0.042 0.000 1.099 63 L CA 0.642 55.480 54.840 -0.002 0.000 0.828 63 L CB 0.074 42.129 42.059 -0.007 0.000 1.150 63 L HN 0.302 nan 8.230 nan 0.000 0.442 64 R N 1.067 121.617 120.500 0.083 0.000 2.362 64 R HA 0.082 4.422 4.340 0.000 0.000 0.227 64 R C -0.092 176.373 176.300 0.276 0.000 0.905 64 R CA 0.197 56.399 56.100 0.171 0.000 1.067 64 R CB 0.237 30.625 30.300 0.146 0.000 1.078 64 R HN 0.717 nan 8.270 nan 0.000 0.516 65 D N -0.817 119.700 120.400 0.195 0.000 2.501 65 D HA 0.016 4.656 4.640 0.000 0.000 0.224 65 D C 0.215 176.618 176.300 0.171 0.000 1.202 65 D CA -0.292 53.862 54.000 0.258 0.000 0.829 65 D CB 0.146 40.993 40.800 0.079 0.000 1.023 65 D HN -0.154 nan 8.370 nan 0.000 0.499 66 V N 0.640 120.648 119.914 0.156 0.000 2.732 66 V HA 0.382 4.502 4.120 0.000 0.000 0.297 66 V C -0.499 175.638 176.094 0.072 0.000 1.060 66 V CA -0.703 61.634 62.300 0.063 0.000 1.038 66 V CB 1.452 33.279 31.823 0.006 0.000 1.003 66 V HN 0.274 nan 8.190 nan 0.000 0.481 67 L N 7.019 128.270 121.223 0.046 0.000 2.333 67 L HA 0.672 5.012 4.340 0.000 0.000 0.280 67 L C -0.771 176.148 176.870 0.081 0.000 1.004 67 L CA 0.001 54.899 54.840 0.096 0.000 0.820 67 L CB 1.450 43.583 42.059 0.125 0.000 1.247 67 L HN 0.628 nan 8.230 nan 0.000 0.416 68 I N 4.037 124.624 120.570 0.029 0.000 2.545 68 I HA 0.467 4.637 4.170 0.000 0.000 0.292 68 I C -0.693 175.510 176.117 0.144 0.000 1.040 68 I CA -0.532 60.752 61.300 -0.027 0.000 1.068 68 I CB 2.115 39.963 38.000 -0.254 0.000 1.251 68 I HN 0.605 nan 8.210 nan 0.000 0.424 69 E N 5.996 126.242 120.200 0.076 0.000 2.312 69 E HA 0.688 5.038 4.350 0.000 0.000 0.267 69 E C -1.231 175.280 176.600 -0.149 0.000 0.894 69 E CA -0.848 55.542 56.400 -0.017 0.000 0.773 69 E CB 3.363 33.133 29.700 0.117 0.000 1.241 69 E HN 0.498 nan 8.360 nan 0.000 0.432 70 I N -2.062 118.270 120.570 -0.398 0.000 2.785 70 I HA 0.654 4.824 4.170 0.000 0.000 0.302 70 I C -1.205 174.918 176.117 0.010 0.000 1.069 70 I CA -0.909 60.212 61.300 -0.297 0.000 1.045 70 I CB 2.420 40.017 38.000 -0.673 0.000 1.236 70 I HN 0.588 nan 8.210 nan 0.000 0.429 71 W N 6.014 127.292 121.300 -0.036 0.000 2.900 71 W HA 0.566 5.226 4.660 0.001 0.000 0.336 71 W C -2.006 174.597 176.519 0.140 0.000 1.064 71 W CA -0.440 56.974 57.345 0.115 0.000 1.237 71 W CB 2.086 31.644 29.460 0.163 0.000 1.391 71 W HN 0.913 nan 8.180 nan 0.000 0.468 72 Q N 3.656 123.152 119.800 -0.506 0.000 2.590 72 Q HA 0.770 5.110 4.340 0.000 0.000 0.295 72 Q C -1.487 174.146 176.000 -0.611 0.000 0.973 72 Q CA -1.025 54.519 55.803 -0.432 0.000 0.768 72 Q CB 1.849 30.466 28.738 -0.203 0.000 1.479 72 Q HN 0.404 nan 8.270 nan 0.000 0.419 73 A N 0.867 123.212 122.820 -0.793 0.000 2.257 73 A HA 0.501 4.821 4.320 0.000 0.000 0.289 73 A C -0.299 177.083 177.584 -0.336 0.000 1.095 73 A CA 0.067 51.542 52.037 -0.937 0.000 0.836 73 A CB 0.164 18.457 19.000 -1.178 0.000 1.111 73 A HN 0.871 nan 8.150 nan 0.000 0.497 74 D N -0.796 119.435 120.400 -0.281 0.000 2.376 74 D HA 0.068 4.708 4.640 0.000 0.000 0.268 74 D C 1.063 177.113 176.300 -0.416 0.000 1.252 74 D CA 0.510 54.255 54.000 -0.426 0.000 1.041 74 D CB -0.513 40.128 40.800 -0.265 0.000 1.109 74 D HN 0.309 nan 8.370 nan 0.000 0.552 75 T N -1.547 112.756 114.554 -0.417 0.000 2.929 75 T HA -0.091 4.259 4.350 0.000 0.000 0.271 75 T C 0.851 175.420 174.700 -0.219 0.000 1.085 75 T CA 0.957 62.876 62.100 -0.301 0.000 1.125 75 T CB -0.460 68.254 68.868 -0.256 0.000 0.874 75 T HN 0.305 nan 8.240 nan 0.000 0.494 76 N N 0.243 118.824 118.700 -0.198 0.000 2.235 76 N HA 0.206 4.946 4.740 0.000 0.000 0.209 76 N C 1.123 176.539 175.510 -0.156 0.000 1.122 76 N CA 0.687 53.649 53.050 -0.147 0.000 0.845 76 N CB 0.662 39.083 38.487 -0.109 0.000 1.004 76 N HN 0.501 nan 8.380 nan 0.000 0.499 77 G N 0.396 109.061 108.800 -0.224 0.000 2.160 77 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 77 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 77 G C -0.312 174.422 174.900 -0.277 0.000 1.022 77 G CA 0.089 45.030 45.100 -0.264 0.000 0.741 77 G HN 0.165 nan 8.290 nan 0.000 0.508 78 V N 0.173 119.929 119.914 -0.263 0.000 2.459 78 V HA 0.576 4.696 4.120 0.000 0.000 0.295 78 V C 0.119 176.075 176.094 -0.229 0.000 1.029 78 V CA -1.280 60.919 62.300 -0.168 0.000 0.874 78 V CB 1.419 33.207 31.823 -0.058 0.000 0.985 78 V HN 0.244 nan 8.190 nan 0.000 0.438 79 Y N 5.471 125.768 120.300 -0.006 0.000 2.319 79 Y HA 0.321 4.872 4.550 0.001 0.000 0.328 79 Y C -1.595 174.375 175.900 0.117 0.000 1.133 79 Y CA -1.939 56.162 58.100 0.001 0.000 1.265 79 Y CB 1.339 39.859 38.460 0.100 0.000 1.218 79 Y HN 0.435 nan 8.280 nan 0.000 0.508 80 P HA 0.045 nan 4.420 nan 0.000 0.225 80 P C -0.723 176.788 177.300 0.352 0.000 1.813 80 P CA 0.162 63.430 63.100 0.281 0.000 1.013 80 P CB 0.376 32.214 31.700 0.230 0.000 1.961 81 S N 1.113 116.999 115.700 0.311 0.000 2.536 81 S HA 0.196 4.666 4.470 0.000 0.000 0.271 81 S C 0.995 175.678 174.600 0.139 0.000 1.134 81 S CA -0.508 57.828 58.200 0.227 0.000 0.897 81 S CB 1.539 64.923 63.200 0.307 0.000 1.094 81 S HN 0.116 nan 8.310 nan 0.000 0.473 82 Q N 2.173 122.016 119.800 0.071 0.000 2.364 82 Q HA -0.043 4.297 4.340 0.000 0.000 0.209 82 Q C 1.847 177.876 176.000 0.047 0.000 0.977 82 Q CA 1.426 57.258 55.803 0.048 0.000 0.885 82 Q CB -0.176 28.572 28.738 0.017 0.000 0.941 82 Q HN 0.795 nan 8.270 nan 0.000 0.464 83 A N 0.711 123.561 122.820 0.050 0.000 2.238 83 A HA -0.059 4.261 4.320 0.000 0.000 0.208 83 A C 0.551 178.178 177.584 0.072 0.000 1.177 83 A CA 0.019 52.081 52.037 0.040 0.000 0.804 83 A CB 0.111 19.117 19.000 0.009 0.000 0.823 83 A HN 0.173 nan 8.150 nan 0.000 0.482 84 D N 1.000 121.471 120.400 0.118 0.000 2.348 84 D HA 0.117 4.757 4.640 0.000 0.000 0.253 84 D C 0.594 176.951 176.300 0.095 0.000 1.161 84 D CA 0.883 54.970 54.000 0.146 0.000 0.876 84 D CB 0.970 41.897 40.800 0.211 0.000 1.160 84 D HN 0.209 nan 8.370 nan 0.000 0.459 85 T N 0.639 115.242 114.554 0.082 0.000 3.214 85 T HA 0.098 4.449 4.350 0.000 0.000 0.264 85 T C 1.171 175.902 174.700 0.051 0.000 1.012 85 T CA -0.233 61.901 62.100 0.056 0.000 0.901 85 T CB 0.155 69.049 68.868 0.043 0.000 1.070 85 T HN 0.380 nan 8.240 nan 0.000 0.561 86 Q N 1.329 121.164 119.800 0.059 0.000 2.369 86 Q HA 0.216 4.556 4.340 0.000 0.000 0.206 86 Q C 1.278 177.297 176.000 0.031 0.000 0.963 86 Q CA 0.377 56.206 55.803 0.044 0.000 0.894 86 Q CB -0.161 28.603 28.738 0.043 0.000 0.965 86 Q HN 0.792 nan 8.270 nan 0.000 0.475 87 G N 2.784 111.604 108.800 0.033 0.000 2.417 87 G HA2 -0.225 3.736 3.960 0.000 0.000 0.291 87 G HA3 -0.225 3.736 3.960 0.000 0.000 0.291 87 G C -0.317 174.594 174.900 0.019 0.000 1.094 87 G CA -0.152 44.962 45.100 0.024 0.000 1.146 87 G HN 0.349 nan 8.290 nan 0.000 0.519 88 N N -0.537 118.236 118.700 0.121 0.000 2.983 88 N HA -0.120 4.620 4.740 0.000 0.000 0.285 88 N C -0.198 175.467 175.510 0.257 0.000 1.332 88 N CA 1.554 54.688 53.050 0.140 0.000 0.983 88 N CB -0.438 38.108 38.487 0.098 0.000 1.135 88 N HN 0.583 nan 8.380 nan 0.000 0.614 89 F N 0.087 120.061 119.950 0.040 0.000 2.689 89 F HA 0.162 4.690 4.527 0.000 0.000 0.332 89 F C 0.234 176.089 175.800 0.093 0.000 1.209 89 F CA -0.972 57.057 58.000 0.049 0.000 1.028 89 F CB 0.700 39.704 39.000 0.008 0.000 1.291 89 F HN -0.158 nan 8.300 nan 0.000 0.500 90 L N 5.254 126.261 121.223 -0.360 0.000 2.270 90 L HA 0.340 4.680 4.340 0.000 0.000 0.210 90 L C 1.681 178.393 176.870 -0.262 0.000 1.104 90 L CA 2.124 56.855 54.840 -0.182 0.000 0.804 90 L CB -0.547 41.508 42.059 -0.006 0.000 0.937 90 L HN 1.024 nan 8.230 nan 0.000 0.450 91 G N -1.785 106.390 108.800 -1.041 0.000 2.184 91 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 91 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 91 G C 0.011 174.929 174.900 0.030 0.000 0.975 91 G CA 0.509 45.154 45.100 -0.759 0.000 0.642 91 G HN 0.473 nan 8.290 nan 0.000 0.536 92 W N 0.085 121.370 121.300 -0.024 0.000 2.950 92 W HA 0.630 5.290 4.660 0.000 0.000 0.340 92 W C 0.151 176.708 176.519 0.064 0.000 1.139 92 W CA -0.008 57.425 57.345 0.146 0.000 1.188 92 W CB 1.578 31.174 29.460 0.226 0.000 1.426 92 W HN 0.701 nan 8.180 nan 0.000 0.531 93 G N 2.866 111.172 108.800 -0.823 0.000 2.649 93 G HA2 0.649 4.609 3.960 0.000 0.000 0.290 93 G HA3 0.649 4.609 3.960 0.000 0.000 0.290 93 G C -2.284 172.017 174.900 -0.999 0.000 1.426 93 G CA -1.207 43.422 45.100 -0.785 0.000 0.794 93 G HN 0.651 nan 8.290 nan 0.000 0.483 94 R N -0.836 119.422 120.500 -0.404 0.000 2.698 94 R HA 0.741 5.081 4.340 0.000 0.000 0.275 94 R C -1.644 174.654 176.300 -0.005 0.000 1.001 94 R CA -0.425 55.585 56.100 -0.151 0.000 0.896 94 R CB 2.378 32.553 30.300 -0.208 0.000 1.218 94 R HN 0.748 nan 8.270 nan 0.000 0.462 95 T N 0.877 115.401 114.554 -0.049 0.000 2.821 95 T HA 0.661 5.012 4.350 0.000 0.000 0.306 95 T C -1.140 173.538 174.700 -0.036 0.000 1.313 95 T CA -0.257 61.742 62.100 -0.168 0.000 1.012 95 T CB 1.622 70.151 68.868 -0.565 0.000 1.298 95 T HN 0.766 nan 8.240 nan 0.000 0.502 96 G N 0.408 109.214 108.800 0.011 0.000 2.685 96 G HA2 0.752 4.712 3.960 0.000 0.000 0.298 96 G HA3 0.752 4.712 3.960 0.000 0.000 0.298 96 G C -0.645 174.316 174.900 0.102 0.000 1.277 96 G CA -0.287 44.890 45.100 0.128 0.000 0.986 96 G HN 0.964 nan 8.290 nan 0.000 0.487 97 A N -0.190 122.732 122.820 0.170 0.000 2.322 97 A HA 0.544 4.864 4.320 0.000 0.000 0.269 97 A C 0.038 177.677 177.584 0.092 0.000 1.094 97 A CA -0.282 51.865 52.037 0.182 0.000 0.807 97 A CB 0.639 19.762 19.000 0.204 0.000 1.047 97 A HN 0.701 nan 8.150 nan 0.000 0.487 98 D N 0.715 121.167 120.400 0.085 0.000 2.425 98 D HA 0.088 4.728 4.640 0.000 0.000 0.247 98 D C 0.600 176.987 176.300 0.145 0.000 1.147 98 D CA 0.290 54.304 54.000 0.024 0.000 0.879 98 D CB -0.080 40.762 40.800 0.069 0.000 1.179 98 D HN 0.435 nan 8.370 nan 0.000 0.456 99 F N 2.114 122.074 119.950 0.017 0.000 2.250 99 F HA -0.093 4.434 4.527 0.000 0.000 0.301 99 F C 2.197 178.016 175.800 0.032 0.000 1.077 99 F CA 0.429 58.439 58.000 0.018 0.000 1.348 99 F CB 0.251 39.248 39.000 -0.005 0.000 1.040 99 F HN 0.571 nan 8.300 nan 0.000 0.509 100 G N -0.325 108.606 108.800 0.217 0.000 2.524 100 G HA2 -0.168 3.792 3.960 0.000 0.000 0.210 100 G HA3 -0.168 3.792 3.960 0.000 0.000 0.210 100 G C 1.640 176.620 174.900 0.134 0.000 1.187 100 G CA 0.926 46.113 45.100 0.146 0.000 0.825 100 G HN 0.319 nan 8.290 nan 0.000 0.558 101 T N -2.389 112.253 114.554 0.146 0.000 2.942 101 T HA 0.318 4.668 4.350 0.000 0.000 0.265 101 T C 2.039 176.833 174.700 0.157 0.000 1.062 101 T CA 1.367 63.576 62.100 0.182 0.000 1.139 101 T CB -0.181 68.841 68.868 0.256 0.000 0.883 101 T HN 1.515 nan 8.240 nan 0.000 0.468 102 G N 0.505 109.384 108.800 0.133 0.000 2.175 102 G HA2 -0.178 3.783 3.960 0.000 0.000 0.244 102 G HA3 -0.178 3.783 3.960 0.000 0.000 0.244 102 G C -0.086 174.786 174.900 -0.047 0.000 0.982 102 G CA -0.146 44.977 45.100 0.038 0.000 0.641 102 G HN 0.544 nan 8.290 nan 0.000 0.527 103 F N 1.661 121.599 119.950 -0.020 0.000 2.429 103 F HA 0.590 5.117 4.527 0.001 0.000 0.348 103 F C 1.275 177.049 175.800 -0.044 0.000 1.109 103 F CA -0.127 57.809 58.000 -0.107 0.000 1.232 103 F CB 0.482 39.402 39.000 -0.134 0.000 1.157 103 F HN 0.305 nan 8.300 nan 0.000 0.564 104 W N 1.737 123.076 121.300 0.066 0.000 2.820 104 W HA 0.773 5.434 4.660 0.001 0.000 0.350 104 W C -1.332 175.195 176.519 0.012 0.000 1.116 104 W CA -1.313 56.022 57.345 -0.017 0.000 1.146 104 W CB 0.919 30.332 29.460 -0.078 0.000 1.433 104 W HN 0.571 nan 8.180 nan 0.000 0.561 105 S N 0.311 116.077 115.700 0.110 0.000 2.588 105 S HA 0.825 5.295 4.470 0.000 0.000 0.269 105 S C -1.775 172.741 174.600 -0.140 0.000 1.157 105 S CA -0.768 57.461 58.200 0.049 0.000 0.824 105 S CB 2.233 65.439 63.200 0.009 0.000 1.126 105 S HN 0.420 nan 8.310 nan 0.000 0.464 106 F N 0.482 120.585 119.950 0.255 0.000 2.613 106 F HA 0.553 5.080 4.527 0.000 0.000 0.310 106 F C -0.267 175.622 175.800 0.149 0.000 1.085 106 F CA -0.798 57.314 58.000 0.187 0.000 0.945 106 F CB 2.164 41.281 39.000 0.194 0.000 1.298 106 F HN 0.537 nan 8.300 nan 0.000 0.455 107 N N 1.316 120.208 118.700 0.320 0.000 2.444 107 N HA 0.482 5.222 4.740 0.000 0.000 0.262 107 N C -0.486 175.164 175.510 0.234 0.000 0.974 107 N CA -0.022 53.161 53.050 0.222 0.000 0.933 107 N CB 2.088 40.667 38.487 0.153 0.000 1.137 107 N HN 0.739 nan 8.380 nan 0.000 0.498 108 T N 0.634 115.311 114.554 0.206 0.000 2.612 108 T HA 0.577 4.927 4.350 0.000 0.000 0.296 108 T C -1.359 173.409 174.700 0.114 0.000 1.148 108 T CA -0.593 61.626 62.100 0.198 0.000 1.077 108 T CB 0.753 69.737 68.868 0.194 0.000 1.591 108 T HN 0.335 nan 8.240 nan 0.000 0.479 109 I N 0.095 120.696 120.570 0.051 0.000 3.002 109 I HA 0.641 4.811 4.170 0.000 0.000 0.310 109 I C -0.691 175.346 176.117 -0.133 0.000 1.087 109 I CA -1.102 60.151 61.300 -0.078 0.000 1.017 109 I CB 1.930 39.802 38.000 -0.214 0.000 1.226 109 I HN 0.733 nan 8.210 nan 0.000 0.443 110 K N 5.425 125.703 120.400 -0.203 0.000 2.378 110 K HA 0.358 4.678 4.320 0.000 0.000 0.288 110 K C -2.311 174.097 176.600 -0.321 0.000 1.057 110 K CA -1.344 54.729 56.287 -0.357 0.000 0.971 110 K CB 0.428 32.674 32.500 -0.423 0.000 0.975 110 K HN 0.454 nan 8.250 nan 0.000 0.475 111 P HA 0.081 nan 4.420 nan 0.000 0.274 111 P C -0.161 176.991 177.300 -0.248 0.000 1.231 111 P CA -0.355 62.581 63.100 -0.273 0.000 0.790 111 P CB 1.077 32.619 31.700 -0.264 0.000 0.951 112 G N 0.853 109.505 108.800 -0.247 0.000 2.562 112 G HA2 0.477 4.437 3.960 0.000 0.000 0.275 112 G HA3 0.477 4.437 3.960 0.000 0.000 0.275 112 G C -0.354 174.448 174.900 -0.163 0.000 1.196 112 G CA -0.481 44.509 45.100 -0.183 0.000 0.908 112 G HN 0.665 nan 8.290 nan 0.000 0.524 113 A N -0.683 122.082 122.820 -0.091 0.000 2.425 113 A HA 0.530 4.851 4.320 0.000 0.000 0.249 113 A C -0.010 177.543 177.584 -0.051 0.000 1.084 113 A CA -0.135 51.879 52.037 -0.038 0.000 0.781 113 A CB 0.572 19.578 19.000 0.010 0.000 1.019 113 A HN 0.780 nan 8.150 nan 0.000 0.490 114 V N 4.153 124.066 119.914 -0.003 0.000 2.628 114 V HA 0.384 4.504 4.120 0.000 0.000 0.306 114 V C -2.266 173.878 176.094 0.083 0.000 1.045 114 V CA -1.735 60.579 62.300 0.024 0.000 0.905 114 V CB 1.712 33.577 31.823 0.069 0.000 0.997 114 V HN 0.806 nan 8.190 nan 0.000 0.436 115 P HA 0.198 nan 4.420 nan 0.000 0.267 115 P C 0.152 177.502 177.300 0.083 0.000 1.200 115 P CA 0.438 63.577 63.100 0.066 0.000 0.772 115 P CB 0.510 32.244 31.700 0.057 0.000 0.855 116 G N 2.076 110.913 108.800 0.062 0.000 2.642 116 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 116 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 116 G C -0.549 174.371 174.900 0.034 0.000 1.345 116 G CA -0.899 44.231 45.100 0.050 0.000 1.043 116 G HN 0.333 nan 8.290 nan 0.000 0.528 117 R N -0.267 120.244 120.500 0.019 0.000 2.615 117 R HA 0.300 4.641 4.340 0.000 0.000 0.270 117 R C -0.019 176.288 176.300 0.012 0.000 1.081 117 R CA -0.220 55.888 56.100 0.013 0.000 1.154 117 R CB 0.372 30.675 30.300 0.004 0.000 1.063 117 R HN 0.583 nan 8.270 nan 0.000 0.519 118 K N 0.781 121.187 120.400 0.011 0.000 3.278 118 K HA -0.262 4.058 4.320 0.000 0.000 0.270 118 K C 0.581 177.187 176.600 0.010 0.000 0.955 118 K CA 0.559 56.851 56.287 0.009 0.000 0.723 118 K CB -1.809 30.694 32.500 0.005 0.000 1.382 118 K HN 1.152 nan 8.250 nan 0.000 0.461 119 G N -0.498 108.311 108.800 0.014 0.000 2.168 119 G HA2 -0.403 3.557 3.960 0.000 0.000 0.263 119 G HA3 -0.403 3.557 3.960 0.000 0.000 0.263 119 G C 0.245 175.154 174.900 0.016 0.000 0.977 119 G CA 0.608 45.717 45.100 0.015 0.000 0.659 119 G HN 0.916 nan 8.290 nan 0.000 0.533 120 S N -0.904 114.806 115.700 0.018 0.000 2.655 120 S HA 0.748 5.219 4.470 0.000 0.000 0.265 120 S C 0.037 174.655 174.600 0.030 0.000 1.240 120 S CA 0.433 58.645 58.200 0.020 0.000 0.986 120 S CB 1.974 65.183 63.200 0.016 0.000 0.985 120 S HN 0.600 nan 8.310 nan 0.000 0.562 121 T N 1.816 116.391 114.554 0.035 0.000 2.824 121 T HA 0.407 4.757 4.350 0.000 0.000 0.282 121 T C -0.645 174.097 174.700 0.069 0.000 0.993 121 T CA -0.597 61.532 62.100 0.048 0.000 0.967 121 T CB 1.327 70.219 68.868 0.040 0.000 0.960 121 T HN 0.646 nan 8.240 nan 0.000 0.441 122 Q N 1.269 121.131 119.800 0.102 0.000 2.260 122 Q HA 0.670 5.010 4.340 0.000 0.000 0.242 122 Q C 0.094 176.212 176.000 0.196 0.000 0.932 122 Q CA -0.859 55.033 55.803 0.148 0.000 0.891 122 Q CB 1.299 30.156 28.738 0.199 0.000 1.222 122 Q HN 0.805 nan 8.270 nan 0.000 0.453 123 A N 2.807 125.783 122.820 0.260 0.000 2.366 123 A HA 0.355 4.676 4.320 0.000 0.000 0.249 123 A C -2.215 175.580 177.584 0.351 0.000 1.084 123 A CA -1.181 51.029 52.037 0.289 0.000 0.794 123 A CB -0.374 18.837 19.000 0.352 0.000 1.034 123 A HN 0.421 nan 8.150 nan 0.000 0.491 124 P HA 0.184 nan 4.420 nan 0.000 0.265 124 P C -0.653 176.751 177.300 0.173 0.000 1.193 124 P CA 0.913 64.114 63.100 0.167 0.000 0.765 124 P CB 0.299 32.104 31.700 0.176 0.000 0.823 125 H N 1.234 120.228 119.070 -0.127 0.000 3.042 125 H HA 0.524 5.080 4.556 0.000 0.000 0.346 125 H C -1.507 173.652 175.328 -0.281 0.000 1.294 125 H CA -0.950 54.802 56.048 -0.494 0.000 1.141 125 H CB 0.634 29.824 29.762 -0.953 0.000 1.872 125 H HN 0.169 nan 8.280 nan 0.000 0.541 126 I N 1.532 121.933 120.570 -0.282 0.000 2.433 126 I HA 0.207 4.377 4.170 0.000 0.000 0.292 126 I C 0.013 176.079 176.117 -0.084 0.000 1.001 126 I CA -0.615 60.577 61.300 -0.180 0.000 1.119 126 I CB 2.047 39.949 38.000 -0.162 0.000 1.289 126 I HN 0.447 nan 8.210 nan 0.000 0.438 127 S N 6.596 122.320 115.700 0.040 0.000 2.513 127 S HA 0.570 5.040 4.470 0.000 0.000 0.276 127 S C -0.511 174.154 174.600 0.108 0.000 1.254 127 S CA -0.401 57.887 58.200 0.146 0.000 1.053 127 S CB 0.881 64.246 63.200 0.276 0.000 0.958 127 S HN 0.385 nan 8.310 nan 0.000 0.491 128 L N 4.480 125.770 121.223 0.113 0.000 2.401 128 L HA 0.741 5.081 4.340 0.000 0.000 0.266 128 L C -1.220 175.677 176.870 0.046 0.000 0.991 128 L CA -0.658 54.207 54.840 0.042 0.000 0.818 128 L CB 1.439 43.507 42.059 0.015 0.000 1.321 128 L HN 0.684 nan 8.230 nan 0.000 0.413 129 I N 4.077 124.596 120.570 -0.085 0.000 2.730 129 I HA 0.534 4.704 4.170 0.000 0.000 0.298 129 I C -1.394 174.454 176.117 -0.447 0.000 1.089 129 I CA -0.659 60.452 61.300 -0.315 0.000 1.041 129 I CB 2.156 39.895 38.000 -0.436 0.000 1.235 129 I HN 0.560 nan 8.210 nan 0.000 0.423 130 I N 6.644 126.852 120.570 -0.604 0.000 2.465 130 I HA 0.432 4.602 4.170 0.000 0.000 0.291 130 I C -1.253 174.464 176.117 -0.667 0.000 1.014 130 I CA -0.298 60.700 61.300 -0.504 0.000 1.093 130 I CB 1.699 39.502 38.000 -0.327 0.000 1.267 130 I HN 0.324 nan 8.210 nan 0.000 0.431 131 F N 4.432 124.310 119.950 -0.120 0.000 2.551 131 F HA 0.897 5.424 4.527 0.000 0.000 0.316 131 F C 0.210 175.950 175.800 -0.100 0.000 1.089 131 F CA -0.645 57.291 58.000 -0.107 0.000 0.915 131 F CB 2.155 41.107 39.000 -0.079 0.000 1.186 131 F HN 0.515 nan 8.300 nan 0.000 0.456 132 A N 0.726 123.606 122.820 0.101 0.000 2.567 132 A HA 0.453 4.774 4.320 0.000 0.000 0.291 132 A C -1.734 175.888 177.584 0.062 0.000 1.048 132 A CA -0.839 51.224 52.037 0.043 0.000 0.661 132 A CB 0.471 19.478 19.000 0.011 0.000 1.288 132 A HN 0.811 nan 8.150 nan 0.000 0.424 133 H N 0.092 119.116 119.070 -0.077 0.000 3.038 133 H HA 0.361 4.917 4.556 0.000 0.000 0.338 133 H C 1.559 176.847 175.328 -0.066 0.000 1.041 133 H CA 2.135 58.130 56.048 -0.088 0.000 1.394 133 H CB 0.538 30.226 29.762 -0.122 0.000 1.357 133 H HN 2.307 nan 8.280 nan 0.000 0.600 134 G N 3.760 112.457 108.800 -0.171 0.000 2.253 134 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 134 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 134 G C 0.329 175.164 174.900 -0.108 0.000 0.998 134 G CA 0.262 45.240 45.100 -0.203 0.000 0.621 134 G HN 0.646 nan 8.290 nan 0.000 0.524 135 I N 1.918 122.449 120.570 -0.065 0.000 2.307 135 I HA 0.255 4.425 4.170 0.000 0.000 0.289 135 I C 0.830 176.929 176.117 -0.030 0.000 1.021 135 I CA -0.833 60.425 61.300 -0.071 0.000 1.224 135 I CB 1.238 39.187 38.000 -0.084 0.000 1.376 135 I HN -0.029 nan 8.210 nan 0.000 0.470 136 N N 6.370 125.047 118.700 -0.039 0.000 2.354 136 N HA 0.159 4.899 4.740 0.000 0.000 0.179 136 N C 0.167 175.683 175.510 0.010 0.000 1.021 136 N CA 1.057 54.100 53.050 -0.012 0.000 0.887 136 N CB 0.482 38.957 38.487 -0.019 0.000 0.974 136 N HN 0.474 nan 8.380 nan 0.000 0.437 137 I N -0.362 120.202 120.570 -0.010 0.000 2.619 137 I HA 0.289 4.459 4.170 0.000 0.000 0.292 137 I C 0.407 176.493 176.117 -0.052 0.000 1.100 137 I CA -1.266 60.042 61.300 0.013 0.000 1.043 137 I CB 2.179 40.181 38.000 0.002 0.000 1.239 137 I HN -0.158 nan 8.210 nan 0.000 0.420 138 G N 6.082 114.875 108.800 -0.012 0.000 2.224 138 G HA2 0.236 4.196 3.960 0.000 0.000 0.239 138 G HA3 0.236 4.196 3.960 0.000 0.000 0.239 138 G C -0.342 174.254 174.900 -0.505 0.000 1.240 138 G CA -0.201 44.657 45.100 -0.404 0.000 0.896 138 G HN 0.473 nan 8.290 nan 0.000 0.496 139 L N 3.515 124.390 121.223 -0.580 0.000 2.276 139 L HA 0.284 4.624 4.340 0.000 0.000 0.286 139 L C 0.248 176.904 176.870 -0.356 0.000 1.061 139 L CA -0.746 53.779 54.840 -0.525 0.000 0.807 139 L CB 0.872 42.380 42.059 -0.919 0.000 1.177 139 L HN 0.505 nan 8.230 nan 0.000 0.429 140 H N 1.721 120.815 119.070 0.040 0.000 2.473 140 H HA 0.449 5.005 4.556 0.000 0.000 0.327 140 H C -0.224 175.329 175.328 0.373 0.000 1.105 140 H CA -0.089 56.066 56.048 0.179 0.000 1.280 140 H CB 2.262 32.154 29.762 0.216 0.000 1.450 140 H HN 0.526 nan 8.280 nan 0.000 0.492 141 T N 2.134 116.968 114.554 0.466 0.000 2.681 141 T HA 0.542 4.892 4.350 0.000 0.000 0.296 141 T C -0.914 174.029 174.700 0.406 0.000 1.157 141 T CA -0.763 61.588 62.100 0.417 0.000 1.025 141 T CB 1.847 70.883 68.868 0.281 0.000 1.441 141 T HN 0.634 nan 8.240 nan 0.000 0.504 142 R N 0.299 121.019 120.500 0.367 0.000 2.771 142 R HA 0.740 5.080 4.340 0.000 0.000 0.274 142 R C -1.595 174.620 176.300 -0.143 0.000 0.987 142 R CA -0.849 55.318 56.100 0.111 0.000 0.908 142 R CB 2.419 32.772 30.300 0.089 0.000 1.213 142 R HN 0.396 nan 8.270 nan 0.000 0.468 143 V N 2.808 122.431 119.914 -0.484 0.000 2.409 143 V HA 0.424 4.544 4.120 0.000 0.000 0.291 143 V C -1.043 174.518 176.094 -0.888 0.000 1.020 143 V CA -0.706 61.085 62.300 -0.850 0.000 0.848 143 V CB 0.980 32.211 31.823 -0.985 0.000 0.990 143 V HN 0.588 nan 8.190 nan 0.000 0.430 144 Y N 3.397 123.299 120.300 -0.662 0.000 2.631 144 Y HA 0.724 5.274 4.550 0.000 0.000 0.328 144 Y C -0.313 175.070 175.900 -0.862 0.000 1.118 144 Y CA -0.977 56.740 58.100 -0.638 0.000 1.206 144 Y CB 1.647 39.978 38.460 -0.215 0.000 1.337 144 Y HN 0.490 nan 8.280 nan 0.000 0.515 145 F N 0.683 120.666 119.950 0.055 0.000 2.482 145 F HA 0.215 4.743 4.527 0.000 0.000 0.331 145 F C 0.834 176.702 175.800 0.114 0.000 1.115 145 F CA -1.104 56.867 58.000 -0.049 0.000 0.955 145 F CB 1.212 40.059 39.000 -0.255 0.000 1.136 145 F HN 0.558 nan 8.300 nan 0.000 0.452 146 D N 0.386 120.986 120.400 0.333 0.000 2.309 146 D HA -0.191 4.449 4.640 0.000 0.000 0.212 146 D C 0.887 177.325 176.300 0.231 0.000 0.968 146 D CA 1.056 55.205 54.000 0.249 0.000 0.882 146 D CB -0.390 40.544 40.800 0.223 0.000 0.918 146 D HN 0.597 nan 8.370 nan 0.000 0.503 147 D N 0.073 120.648 120.400 0.292 0.000 2.319 147 D HA -0.062 4.579 4.640 0.000 0.000 0.230 147 D C 0.207 176.606 176.300 0.165 0.000 1.094 147 D CA 0.018 54.140 54.000 0.203 0.000 0.856 147 D CB -0.136 40.787 40.800 0.206 0.000 0.915 147 D HN 0.128 nan 8.370 nan 0.000 0.517 148 E N 0.330 120.642 120.200 0.187 0.000 3.167 148 E HA 0.308 4.658 4.350 0.000 0.000 0.210 148 E C 0.960 177.634 176.600 0.124 0.000 1.004 148 E CA -0.339 56.153 56.400 0.153 0.000 1.256 148 E CB 1.059 30.885 29.700 0.210 0.000 1.193 148 E HN 0.270 nan 8.360 nan 0.000 0.448 149 A N 0.698 123.578 122.820 0.100 0.000 1.940 149 A HA -0.248 4.073 4.320 0.000 0.000 0.219 149 A C 2.136 179.750 177.584 0.050 0.000 1.176 149 A CA 1.877 53.956 52.037 0.070 0.000 0.631 149 A CB -0.107 18.930 19.000 0.061 0.000 0.814 149 A HN 0.247 nan 8.150 nan 0.000 0.446 150 E N 0.210 120.440 120.200 0.050 0.000 2.031 150 E HA -0.091 4.260 4.350 0.000 0.000 0.193 150 E C 2.041 178.665 176.600 0.040 0.000 0.994 150 E CA 1.776 58.198 56.400 0.038 0.000 0.800 150 E CB -0.472 29.249 29.700 0.036 0.000 0.752 150 E HN 0.469 nan 8.360 nan 0.000 0.447 151 A N 0.583 123.437 122.820 0.058 0.000 1.898 151 A HA -0.186 4.134 4.320 0.000 0.000 0.216 151 A C 1.975 179.598 177.584 0.065 0.000 1.181 151 A CA 1.681 53.760 52.037 0.069 0.000 0.620 151 A CB -0.734 18.325 19.000 0.098 0.000 0.819 151 A HN 0.292 nan 8.150 nan 0.000 0.442 152 N N 0.715 119.452 118.700 0.061 0.000 2.166 152 N HA -0.099 4.641 4.740 0.000 0.000 0.186 152 N C 1.722 177.203 175.510 -0.047 0.000 1.019 152 N CA 1.498 54.543 53.050 -0.009 0.000 0.856 152 N CB -0.588 37.884 38.487 -0.026 0.000 0.993 152 N HN 0.473 nan 8.380 nan 0.000 0.426 153 A N 0.617 123.428 122.820 -0.015 0.000 2.121 153 A HA -0.063 4.257 4.320 0.000 0.000 0.218 153 A C 1.701 179.274 177.584 -0.018 0.000 1.154 153 A CA 1.192 53.217 52.037 -0.020 0.000 0.679 153 A CB -0.113 18.885 19.000 -0.004 0.000 0.795 153 A HN 0.264 nan 8.150 nan 0.000 0.458 154 K N -0.264 120.133 120.400 -0.006 0.000 2.373 154 K HA 0.106 4.427 4.320 0.000 0.000 0.202 154 K C -0.501 176.100 176.600 0.000 0.000 1.025 154 K CA -0.081 56.206 56.287 -0.001 0.000 1.115 154 K CB 0.308 32.815 32.500 0.012 0.000 0.858 154 K HN 0.418 nan 8.250 nan 0.000 0.525 155 D N 1.495 121.887 120.400 -0.013 0.000 2.383 155 D HA 0.028 4.668 4.640 0.000 0.000 0.252 155 D C -1.777 174.506 176.300 -0.030 0.000 1.166 155 D CA -1.893 52.104 54.000 -0.005 0.000 0.879 155 D CB 1.309 42.090 40.800 -0.033 0.000 1.164 155 D HN -0.171 nan 8.370 nan 0.000 0.462 156 P HA -0.154 nan 4.420 nan 0.000 0.215 156 P C 1.390 178.666 177.300 -0.039 0.000 1.157 156 P CA 0.461 63.547 63.100 -0.023 0.000 0.863 156 P CB 0.227 31.918 31.700 -0.015 0.000 0.787 157 V N -0.548 119.333 119.914 -0.054 0.000 2.295 157 V HA -0.215 3.905 4.120 0.000 0.000 0.246 157 V C 2.454 178.528 176.094 -0.033 0.000 1.049 157 V CA 1.613 63.868 62.300 -0.075 0.000 1.024 157 V CB -1.205 30.522 31.823 -0.160 0.000 0.648 157 V HN 0.063 nan 8.190 nan 0.000 0.447 158 L N 0.158 121.321 121.223 -0.101 0.000 2.083 158 L HA -0.167 4.173 4.340 0.000 0.000 0.209 158 L C 2.325 179.161 176.870 -0.057 0.000 1.083 158 L CA 1.393 56.154 54.840 -0.132 0.000 0.752 158 L CB -0.621 41.239 42.059 -0.331 0.000 0.899 158 L HN 0.400 nan 8.230 nan 0.000 0.433 159 N N -0.446 118.221 118.700 -0.055 0.000 2.459 159 N HA -0.112 4.628 4.740 0.000 0.000 0.181 159 N C 1.892 177.390 175.510 -0.020 0.000 1.046 159 N CA 1.349 54.377 53.050 -0.037 0.000 0.904 159 N CB -0.010 38.455 38.487 -0.037 0.000 0.964 159 N HN 0.347 nan 8.380 nan 0.000 0.444 160 S N -0.215 115.484 115.700 -0.000 0.000 2.603 160 S HA 0.126 4.596 4.470 0.000 0.000 0.220 160 S C 0.734 175.363 174.600 0.049 0.000 0.967 160 S CA -0.197 58.012 58.200 0.015 0.000 0.920 160 S CB -0.234 62.979 63.200 0.023 0.000 0.773 160 S HN 0.112 nan 8.310 nan 0.000 0.529 161 I N 2.933 123.546 120.570 0.073 0.000 2.301 161 I HA 0.177 4.347 4.170 0.000 0.000 0.292 161 I C 1.229 177.366 176.117 0.034 0.000 1.046 161 I CA -0.472 60.910 61.300 0.137 0.000 1.282 161 I CB 1.328 39.439 38.000 0.186 0.000 1.409 161 I HN 0.341 nan 8.210 nan 0.000 0.484 162 E N 5.272 125.394 120.200 -0.130 0.000 2.347 162 E HA -0.080 4.270 4.350 0.000 0.000 0.196 162 E C -0.332 176.046 176.600 -0.370 0.000 1.008 162 E CA 0.542 56.714 56.400 -0.379 0.000 0.852 162 E CB 0.125 29.398 29.700 -0.711 0.000 0.783 162 E HN 0.490 nan 8.360 nan 0.000 0.505 163 W N 0.876 122.171 121.300 -0.008 0.000 2.342 163 W HA 0.485 5.145 4.660 0.000 0.000 0.310 163 W C 0.779 177.288 176.519 -0.017 0.000 1.128 163 W CA -0.714 56.623 57.345 -0.013 0.000 1.322 163 W CB 0.909 30.359 29.460 -0.017 0.000 1.251 163 W HN 0.076 nan 8.180 nan 0.000 0.439 164 A N 2.167 125.062 122.820 0.125 0.000 2.015 164 A HA -0.156 4.164 4.320 0.000 0.000 0.219 164 A C 2.101 179.735 177.584 0.084 0.000 1.163 164 A CA 1.992 54.074 52.037 0.076 0.000 0.646 164 A CB -0.565 18.456 19.000 0.034 0.000 0.806 164 A HN 0.571 nan 8.150 nan 0.000 0.448 165 T N -0.993 113.627 114.554 0.111 0.000 2.962 165 T HA -0.104 4.246 4.350 0.000 0.000 0.270 165 T C 1.925 176.656 174.700 0.051 0.000 1.088 165 T CA 1.417 63.560 62.100 0.071 0.000 1.127 165 T CB -0.323 68.585 68.868 0.067 0.000 0.883 165 T HN 0.570 nan 8.240 nan 0.000 0.493 166 R N -0.154 120.397 120.500 0.084 0.000 2.173 166 R HA 0.218 4.558 4.340 0.000 0.000 0.208 166 R C 2.706 179.022 176.300 0.026 0.000 1.035 166 R CA 0.333 56.448 56.100 0.026 0.000 1.004 166 R CB -0.097 30.219 30.300 0.026 0.000 0.917 166 R HN 0.349 nan 8.270 nan 0.000 0.462 167 R N 1.507 122.040 120.500 0.055 0.000 2.105 167 R HA -0.192 4.148 4.340 0.000 0.000 0.239 167 R C 2.394 178.704 176.300 0.017 0.000 1.135 167 R CA 1.874 57.989 56.100 0.024 0.000 0.967 167 R CB -0.182 30.119 30.300 0.002 0.000 0.861 167 R HN 0.411 nan 8.270 nan 0.000 0.442 168 Q N 0.162 119.979 119.800 0.027 0.000 2.291 168 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 168 Q C 1.480 177.521 176.000 0.067 0.000 0.970 168 Q CA 1.715 57.543 55.803 0.042 0.000 0.876 168 Q CB -0.349 28.413 28.738 0.039 0.000 0.935 168 Q HN 0.282 nan 8.270 nan 0.000 0.455 169 T N -1.024 113.554 114.554 0.040 0.000 3.025 169 T HA -0.014 4.336 4.350 0.000 0.000 0.270 169 T C 1.520 176.333 174.700 0.187 0.000 1.126 169 T CA 0.624 62.750 62.100 0.043 0.000 1.105 169 T CB -0.176 68.655 68.868 -0.062 0.000 0.884 169 T HN 0.330 nan 8.240 nan 0.000 0.522 170 L N 0.907 122.252 121.223 0.203 0.000 2.607 170 L HA 0.340 4.680 4.340 0.000 0.000 0.228 170 L C -0.089 176.957 176.870 0.294 0.000 1.123 170 L CA -0.300 54.740 54.840 0.335 0.000 0.890 170 L CB 0.404 42.626 42.059 0.270 0.000 1.103 170 L HN 0.143 nan 8.230 nan 0.000 0.468 171 V N 0.926 120.992 119.914 0.253 0.000 2.350 171 V HA 0.487 4.607 4.120 0.000 0.000 0.276 171 V C 0.615 176.865 176.094 0.260 0.000 1.028 171 V CA -0.703 61.704 62.300 0.178 0.000 0.860 171 V CB 1.205 33.105 31.823 0.130 0.000 0.990 171 V HN 0.204 nan 8.190 nan 0.000 0.453 172 A N 5.576 128.507 122.820 0.184 0.000 2.351 172 A HA 0.571 4.891 4.320 0.000 0.000 0.257 172 A C 0.156 177.973 177.584 0.390 0.000 1.087 172 A CA -0.436 51.808 52.037 0.344 0.000 0.798 172 A CB 0.376 19.520 19.000 0.241 0.000 1.033 172 A HN 0.810 nan 8.150 nan 0.000 0.488 173 K N 1.242 121.869 120.400 0.377 0.000 2.211 173 K HA 0.299 4.619 4.320 0.000 0.000 0.275 173 K C 0.010 176.771 176.600 0.268 0.000 1.024 173 K CA -0.433 56.035 56.287 0.301 0.000 0.887 173 K CB 1.586 34.200 32.500 0.189 0.000 1.084 173 K HN 0.710 nan 8.250 nan 0.000 0.463 174 R N 2.695 123.296 120.500 0.169 0.000 2.438 174 R HA 0.085 4.425 4.340 0.000 0.000 0.287 174 R C -0.713 175.501 176.300 -0.142 0.000 1.077 174 R CA 0.304 56.254 56.100 -0.250 0.000 1.034 174 R CB 0.600 30.768 30.300 -0.220 0.000 0.993 174 R HN 0.665 nan 8.270 nan 0.000 0.459 175 E N 2.146 122.227 120.200 -0.198 0.000 2.393 175 E HA 0.199 4.549 4.350 0.000 0.000 0.273 175 E C -1.412 175.113 176.600 -0.125 0.000 0.918 175 E CA -0.753 55.586 56.400 -0.103 0.000 0.773 175 E CB 2.370 32.039 29.700 -0.051 0.000 1.275 175 E HN 0.512 nan 8.360 nan 0.000 0.451 176 E N 1.639 121.790 120.200 -0.081 0.000 2.593 176 E HA 0.256 4.606 4.350 0.000 0.000 0.232 176 E C -1.126 175.443 176.600 -0.051 0.000 1.026 176 E CA -0.518 55.839 56.400 -0.072 0.000 0.772 176 E CB 0.919 30.582 29.700 -0.062 0.000 1.310 176 E HN 0.030 nan 8.360 nan 0.000 0.413 177 R N 2.815 123.284 120.500 -0.051 0.000 2.272 177 R HA 0.064 4.405 4.340 0.000 0.000 0.334 177 R C -0.669 175.609 176.300 -0.036 0.000 1.117 177 R CA -0.245 55.829 56.100 -0.042 0.000 0.966 177 R CB -0.215 30.057 30.300 -0.046 0.000 1.049 177 R HN 0.368 nan 8.270 nan 0.000 0.477 178 D N 2.891 123.272 120.400 -0.031 0.000 2.890 178 D HA -0.225 4.415 4.640 0.000 0.000 0.226 178 D C 0.961 177.246 176.300 -0.024 0.000 1.207 178 D CA 1.408 55.393 54.000 -0.026 0.000 0.764 178 D CB -1.179 39.606 40.800 -0.024 0.000 0.948 178 D HN 0.881 nan 8.370 nan 0.000 0.404 179 G N 0.352 109.137 108.800 -0.026 0.000 2.396 179 G HA2 -0.383 3.577 3.960 0.000 0.000 0.242 179 G HA3 -0.383 3.577 3.960 0.000 0.000 0.242 179 G C 0.216 175.099 174.900 -0.028 0.000 1.069 179 G CA 0.609 45.694 45.100 -0.025 0.000 0.633 179 G HN 0.562 nan 8.290 nan 0.000 0.517 180 E N 0.389 120.571 120.200 -0.029 0.000 2.354 180 E HA 0.456 4.806 4.350 0.000 0.000 0.269 180 E C -0.002 176.569 176.600 -0.049 0.000 1.036 180 E CA -0.403 55.980 56.400 -0.028 0.000 0.876 180 E CB 1.814 31.503 29.700 -0.017 0.000 1.009 180 E HN 0.147 nan 8.360 nan 0.000 0.416 181 V N 3.947 123.828 119.914 -0.054 0.000 2.432 181 V HA 0.187 4.307 4.120 0.000 0.000 0.275 181 V C -0.029 176.002 176.094 -0.104 0.000 1.043 181 V CA -0.434 61.797 62.300 -0.116 0.000 0.925 181 V CB 1.346 33.095 31.823 -0.123 0.000 0.985 181 V HN 0.358 nan 8.190 nan 0.000 0.466 182 V N 5.446 125.259 119.914 -0.169 0.000 2.604 182 V HA 0.500 4.620 4.120 0.000 0.000 0.305 182 V C -1.162 174.837 176.094 -0.159 0.000 1.043 182 V CA -0.827 61.428 62.300 -0.074 0.000 0.888 182 V CB 1.973 33.777 31.823 -0.032 0.000 0.995 182 V HN 0.739 nan 8.190 nan 0.000 0.429 183 Y N 3.053 123.441 120.300 0.147 0.000 2.341 183 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 183 Y C 0.232 176.246 175.900 0.190 0.000 0.965 183 Y CA -0.636 57.585 58.100 0.202 0.000 1.108 183 Y CB 1.799 40.444 38.460 0.308 0.000 1.180 183 Y HN 0.553 nan 8.280 nan 0.000 0.458 184 R N 3.652 124.348 120.500 0.326 0.000 2.265 184 R HA 0.438 4.778 4.340 0.000 0.000 0.319 184 R C -2.173 174.346 176.300 0.365 0.000 1.006 184 R CA -0.729 55.523 56.100 0.253 0.000 0.880 184 R CB 0.132 30.541 30.300 0.181 0.000 1.077 184 R HN 0.531 nan 8.270 nan 0.000 0.454 185 F N 4.535 124.567 119.950 0.137 0.000 2.716 185 F HA 0.412 4.939 4.527 0.000 0.000 0.354 185 F C -1.287 174.660 175.800 0.244 0.000 1.168 185 F CA -1.013 57.113 58.000 0.211 0.000 1.045 185 F CB 1.202 40.381 39.000 0.299 0.000 1.311 185 F HN 0.542 nan 8.300 nan 0.000 0.477 186 D N 6.177 126.461 120.400 -0.193 0.000 2.193 186 D HA 0.469 5.109 4.640 0.000 0.000 0.249 186 D C -0.262 175.841 176.300 -0.330 0.000 1.034 186 D CA 0.115 54.048 54.000 -0.111 0.000 0.902 186 D CB 2.415 43.305 40.800 0.150 0.000 1.182 186 D HN 0.427 nan 8.370 nan 0.000 0.436 187 I N 1.700 122.200 120.570 -0.116 0.000 2.406 187 I HA 0.301 4.471 4.170 0.000 0.000 0.290 187 I C 0.248 176.432 176.117 0.110 0.000 0.999 187 I CA -0.647 60.588 61.300 -0.108 0.000 1.124 187 I CB 1.462 39.457 38.000 -0.008 0.000 1.289 187 I HN -0.061 nan 8.210 nan 0.000 0.441 188 R N 6.090 126.641 120.500 0.086 0.000 2.246 188 R HA 0.461 4.801 4.340 0.000 0.000 0.332 188 R C 0.693 177.087 176.300 0.158 0.000 0.974 188 R CA -0.459 55.731 56.100 0.149 0.000 0.837 188 R CB 1.442 31.773 30.300 0.051 0.000 1.145 188 R HN 0.686 nan 8.270 nan 0.000 0.467 189 I N 0.975 121.666 120.570 0.201 0.000 2.546 189 I HA -0.173 3.997 4.170 0.000 0.000 0.255 189 I C 0.848 177.077 176.117 0.186 0.000 1.163 189 I CA 1.238 62.689 61.300 0.252 0.000 1.457 189 I CB 0.092 38.146 38.000 0.090 0.000 1.092 189 I HN 0.508 nan 8.210 nan 0.000 0.434 190 Q N -0.082 119.776 119.800 0.097 0.000 2.352 190 Q HA 0.475 4.815 4.340 0.000 0.000 0.270 190 Q C -0.500 175.507 176.000 0.010 0.000 1.006 190 Q CA 0.137 55.968 55.803 0.046 0.000 0.880 190 Q CB 2.054 30.807 28.738 0.025 0.000 1.392 190 Q HN 0.261 nan 8.270 nan 0.000 0.401 191 G N 2.456 111.246 108.800 -0.016 0.000 2.384 191 G HA2 -0.168 3.792 3.960 0.000 0.000 0.200 191 G HA3 -0.168 3.792 3.960 0.000 0.000 0.200 191 G C -1.126 173.742 174.900 -0.053 0.000 1.205 191 G CA -0.542 44.538 45.100 -0.034 0.000 1.116 191 G HN 0.604 nan 8.290 nan 0.000 0.547 192 E N 1.524 121.690 120.200 -0.056 0.000 2.360 192 E HA 0.305 4.655 4.350 0.000 0.000 0.269 192 E C 0.336 176.893 176.600 -0.073 0.000 1.022 192 E CA 0.185 56.546 56.400 -0.065 0.000 0.887 192 E CB 0.178 29.840 29.700 -0.063 0.000 0.990 192 E HN 0.494 nan 8.360 nan 0.000 0.426 193 N N 2.230 120.884 118.700 -0.077 0.000 2.725 193 N HA -0.225 4.515 4.740 0.000 0.000 0.249 193 N C -0.458 174.996 175.510 -0.094 0.000 1.103 193 N CA 0.959 53.961 53.050 -0.081 0.000 0.707 193 N CB -1.170 37.274 38.487 -0.072 0.000 1.043 193 N HN 0.636 nan 8.380 nan 0.000 0.553 194 E N 0.609 120.749 120.200 -0.099 0.000 2.558 194 E HA 0.003 4.353 4.350 0.000 0.000 0.255 194 E C -0.276 176.202 176.600 -0.203 0.000 0.968 194 E CA 0.374 56.712 56.400 -0.104 0.000 0.939 194 E CB 0.520 30.166 29.700 -0.089 0.000 0.921 194 E HN 0.102 nan 8.360 nan 0.000 0.477 195 T N 3.233 117.619 114.554 -0.281 0.000 2.940 195 T HA 0.044 4.394 4.350 0.000 0.000 0.309 195 T C -0.040 174.156 174.700 -0.840 0.000 1.056 195 T CA -0.603 61.203 62.100 -0.490 0.000 1.137 195 T CB 0.871 69.424 68.868 -0.525 0.000 0.976 195 T HN 0.270 nan 8.240 nan 0.000 0.547 196 V N 4.118 123.641 119.914 -0.652 0.000 2.572 196 V HA 0.239 4.360 4.120 0.000 0.000 0.291 196 V C -0.276 175.189 176.094 -1.049 0.000 1.039 196 V CA 0.262 62.150 62.300 -0.687 0.000 1.055 196 V CB -0.279 31.250 31.823 -0.491 0.000 0.969 196 V HN 0.614 nan 8.190 nan 0.000 0.482 197 F N 4.352 124.059 119.950 -0.406 0.000 2.546 197 F HA 0.705 5.232 4.527 0.000 0.000 0.320 197 F C -0.243 175.324 175.800 -0.388 0.000 1.076 197 F CA -0.964 56.825 58.000 -0.351 0.000 0.928 197 F CB 1.576 40.497 39.000 -0.131 0.000 1.189 197 F HN 0.244 nan 8.300 nan 0.000 0.465 198 F N 0.425 120.552 119.950 0.296 0.000 2.507 198 F HA 0.345 4.872 4.527 0.000 0.000 0.327 198 F C 0.029 175.928 175.800 0.166 0.000 1.068 198 F CA -1.146 56.964 58.000 0.184 0.000 0.965 198 F CB 1.030 40.108 39.000 0.129 0.000 1.192 198 F HN 0.258 nan 8.300 nan 0.000 0.476 199 D N 3.272 123.865 120.400 0.322 0.000 2.412 199 D HA 0.345 4.985 4.640 0.000 0.000 0.224 199 D C -0.375 175.978 176.300 0.088 0.000 1.093 199 D CA -0.131 53.977 54.000 0.180 0.000 0.850 199 D CB 0.529 41.410 40.800 0.136 0.000 1.046 199 D HN 0.512 nan 8.370 nan 0.000 0.507 200 I N 0.000 120.540 120.570 -0.050 0.000 2.984 200 I HA 0.000 4.170 4.170 0.000 0.000 0.288 200 I CA 0.000 61.222 61.300 -0.130 0.000 1.566 200 I CB 0.000 37.830 38.000 -0.284 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494