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 3him_1_A DATA FIRST_RESID 14 DATA SEQUENCE TSKAAARIRA AAIEVFAAKG YGATTTREIA ASLDMSPGAV YPHYKTKESL DATA SEQUENCE LYAISLEGHH SVLAAITAAD FPDIAAPDRL MSTVTAYVTW HADNRASARV DATA SEQUENCE GQYELRSLSP EHFAIIADIR RSTTKVFTRI IEAGATAGDF HPFDIEAAAL DATA SEQUENCE AITSLGIDVS RWFPSHTYSD PRIIAARYVE LALRMVGCAD 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.713 174.700 0.021 0.000 1.109 14 T CA 0.000 62.111 62.100 0.019 0.000 1.349 14 T CB 0.000 68.874 68.868 0.010 0.000 0.612 15 S N 1.323 117.039 115.700 0.027 0.000 2.451 15 S HA 0.492 4.971 4.470 0.014 0.000 0.301 15 S C 1.307 175.900 174.600 -0.011 0.000 1.116 15 S CA -0.770 57.444 58.200 0.024 0.000 1.093 15 S CB 1.838 65.079 63.200 0.068 0.000 1.017 15 S HN 0.673 nan 8.310 nan 0.000 0.482 16 K N 3.653 124.046 120.400 -0.012 0.000 2.032 16 K HA -0.094 4.235 4.320 0.014 0.000 0.209 16 K C 2.074 178.634 176.600 -0.067 0.000 1.048 16 K CA 1.584 57.855 56.287 -0.026 0.000 0.927 16 K CB -0.531 31.962 32.500 -0.012 0.000 0.712 16 K HN 0.781 nan 8.250 nan 0.000 0.441 17 A N 0.901 123.655 122.820 -0.110 0.000 1.902 17 A HA -0.114 4.214 4.320 0.014 0.000 0.217 17 A C 2.301 179.672 177.584 -0.355 0.000 1.181 17 A CA 1.919 53.826 52.037 -0.217 0.000 0.623 17 A CB -0.792 18.072 19.000 -0.226 0.000 0.818 17 A HN 0.479 nan 8.150 nan 0.000 0.443 18 A N -0.192 122.355 122.820 -0.456 0.000 1.898 18 A HA 0.194 4.522 4.320 0.014 0.000 0.216 18 A C 2.509 180.107 177.584 0.023 0.000 1.181 18 A CA 2.006 53.905 52.037 -0.229 0.000 0.620 18 A CB -1.023 17.916 19.000 -0.102 0.000 0.819 18 A HN 1.054 nan 8.150 nan 0.000 0.442 19 A N -0.051 122.761 122.820 -0.012 0.000 1.908 19 A HA -0.188 4.140 4.320 0.014 0.000 0.218 19 A C 2.242 179.818 177.584 -0.014 0.000 1.181 19 A CA 1.633 53.674 52.037 0.007 0.000 0.627 19 A CB -0.469 18.530 19.000 -0.002 0.000 0.818 19 A HN 0.559 nan 8.150 nan 0.000 0.445 20 R N -0.685 119.794 120.500 -0.036 0.000 2.092 20 R HA -0.001 4.347 4.340 0.014 0.000 0.231 20 R C 1.972 178.246 176.300 -0.043 0.000 1.119 20 R CA 1.431 57.507 56.100 -0.040 0.000 0.970 20 R CB -0.459 29.815 30.300 -0.043 0.000 0.864 20 R HN 0.573 nan 8.270 nan 0.000 0.440 21 I N 0.502 121.054 120.570 -0.031 0.000 2.179 21 I HA -0.291 3.887 4.170 0.014 0.000 0.242 21 I C 2.503 178.572 176.117 -0.079 0.000 1.088 21 I CA 1.384 62.671 61.300 -0.022 0.000 1.357 21 I CB -0.222 37.829 38.000 0.085 0.000 1.051 21 I HN 0.134 nan 8.210 nan 0.000 0.409 22 R N 0.655 121.121 120.500 -0.057 0.000 2.083 22 R HA -0.183 4.166 4.340 0.014 0.000 0.237 22 R C 2.458 178.706 176.300 -0.085 0.000 1.137 22 R CA 1.660 57.702 56.100 -0.096 0.000 0.951 22 R CB -0.595 29.680 30.300 -0.040 0.000 0.851 22 R HN 0.386 nan 8.270 nan 0.000 0.434 23 A N 1.281 124.065 122.820 -0.061 0.000 1.883 23 A HA -0.158 4.171 4.320 0.014 0.000 0.217 23 A C 2.400 179.934 177.584 -0.083 0.000 1.186 23 A CA 1.886 53.888 52.037 -0.059 0.000 0.624 23 A CB -0.727 18.245 19.000 -0.046 0.000 0.822 23 A HN 0.428 nan 8.150 nan 0.000 0.444 24 A N -0.309 122.452 122.820 -0.098 0.000 1.902 24 A HA 0.176 4.505 4.320 0.014 0.000 0.217 24 A C 2.514 179.976 177.584 -0.204 0.000 1.181 24 A CA 2.113 54.078 52.037 -0.120 0.000 0.623 24 A CB -1.031 17.907 19.000 -0.103 0.000 0.818 24 A HN 1.090 nan 8.150 nan 0.000 0.443 25 A N -0.006 122.639 122.820 -0.291 0.000 1.902 25 A HA -0.111 4.218 4.320 0.014 0.000 0.217 25 A C 2.100 179.392 177.584 -0.486 0.000 1.181 25 A CA 1.508 53.176 52.037 -0.614 0.000 0.623 25 A CB -0.658 17.930 19.000 -0.687 0.000 0.818 25 A HN 0.490 nan 8.150 nan 0.000 0.443 26 I N -0.209 120.265 120.570 -0.160 0.000 2.145 26 I HA -0.303 3.875 4.170 0.014 0.000 0.244 26 I C 2.527 178.649 176.117 0.009 0.000 1.075 26 I CA 1.668 62.974 61.300 0.011 0.000 1.332 26 I CB -0.245 37.757 38.000 0.004 0.000 1.033 26 I HN 0.342 nan 8.210 nan 0.000 0.410 27 E N 0.105 120.272 120.200 -0.055 0.000 2.072 27 E HA -0.112 4.247 4.350 0.014 0.000 0.190 27 E C 2.411 178.998 176.600 -0.021 0.000 0.982 27 E CA 1.094 57.474 56.400 -0.033 0.000 0.803 27 E CB -0.380 29.291 29.700 -0.047 0.000 0.755 27 E HN 0.350 nan 8.360 nan 0.000 0.453 28 V N 1.293 121.158 119.914 -0.082 0.000 2.307 28 V HA -0.213 3.916 4.120 0.014 0.000 0.245 28 V C 2.231 178.380 176.094 0.093 0.000 1.045 28 V CA 1.428 63.696 62.300 -0.054 0.000 1.024 28 V CB -0.645 31.088 31.823 -0.150 0.000 0.651 28 V HN 0.058 nan 8.190 nan 0.000 0.449 29 F N 1.220 121.196 119.950 0.044 0.000 2.095 29 F HA -0.145 4.394 4.527 0.020 0.000 0.298 29 F C 2.529 178.371 175.800 0.070 0.000 1.104 29 F CA 1.105 59.158 58.000 0.089 0.000 1.232 29 F CB -1.520 37.567 39.000 0.145 0.000 0.987 29 F HN 0.127 nan 8.300 nan 0.000 0.475 30 A N -0.260 122.704 122.820 0.240 0.000 1.902 30 A HA -0.021 4.308 4.320 0.014 0.000 0.217 30 A C 2.443 180.076 177.584 0.081 0.000 1.181 30 A CA 1.966 54.076 52.037 0.121 0.000 0.623 30 A CB -1.182 17.858 19.000 0.066 0.000 0.818 30 A HN 0.305 nan 8.150 nan 0.000 0.443 31 A N -0.875 121.990 122.820 0.074 0.000 1.874 31 A HA 0.218 4.547 4.320 0.014 0.000 0.214 31 A C 2.314 179.933 177.584 0.059 0.000 1.189 31 A CA 2.326 54.391 52.037 0.048 0.000 0.615 31 A CB -0.627 18.389 19.000 0.027 0.000 0.830 31 A HN 0.669 nan 8.150 nan 0.000 0.443 32 K N -0.878 119.573 120.400 0.085 0.000 2.361 32 K HA 0.458 4.787 4.320 0.014 0.000 0.194 32 K C 1.136 177.796 176.600 0.099 0.000 1.032 32 K CA 1.215 57.550 56.287 0.081 0.000 1.048 32 K CB -1.064 31.481 32.500 0.075 0.000 0.842 32 K HN 2.206 nan 8.250 nan 0.000 0.526 33 G N -1.071 107.811 108.800 0.138 0.000 2.721 33 G HA2 -0.198 3.770 3.960 0.014 0.000 0.686 33 G HA3 -0.198 3.770 3.960 0.014 0.000 0.686 33 G C 0.160 175.167 174.900 0.178 0.000 1.236 33 G CA 0.109 45.294 45.100 0.141 0.000 0.786 33 G HN 0.799 nan 8.290 nan 0.000 0.616 34 Y N 1.809 122.092 120.300 -0.029 0.000 2.145 34 Y HA 0.033 4.588 4.550 0.008 0.000 0.286 34 Y C 2.669 178.502 175.900 -0.112 0.000 1.145 34 Y CA 3.148 61.082 58.100 -0.276 0.000 1.148 34 Y CB -0.506 37.652 38.460 -0.504 0.000 0.981 34 Y HN 0.873 nan 8.280 nan 0.000 0.507 35 G N -0.265 108.488 108.800 -0.078 0.000 2.432 35 G HA2 -0.225 3.743 3.960 0.014 0.000 0.219 35 G HA3 -0.225 3.743 3.960 0.014 0.000 0.219 35 G C 1.655 176.494 174.900 -0.101 0.000 1.135 35 G CA 0.739 45.764 45.100 -0.125 0.000 0.767 35 G HN 0.606 nan 8.290 nan 0.000 0.550 36 A N -0.279 122.524 122.820 -0.027 0.000 2.206 36 A HA 0.358 4.686 4.320 0.014 0.000 0.211 36 A C 1.493 179.088 177.584 0.018 0.000 1.158 36 A CA 1.380 53.421 52.037 0.007 0.000 0.761 36 A CB -0.305 18.716 19.000 0.035 0.000 0.801 36 A HN 0.492 nan 8.150 nan 0.000 0.473 37 T N -0.984 113.586 114.554 0.027 0.000 2.888 37 T HA 0.552 4.910 4.350 0.014 0.000 0.284 37 T C -0.052 174.673 174.700 0.042 0.000 1.017 37 T CA 0.191 62.335 62.100 0.074 0.000 1.022 37 T CB 1.544 70.517 68.868 0.176 0.000 1.013 37 T HN 0.361 nan 8.240 nan 0.000 0.465 38 T N -0.488 114.088 114.554 0.036 0.000 2.950 38 T HA 0.427 4.785 4.350 0.014 0.000 0.288 38 T C 1.637 176.365 174.700 0.046 0.000 1.035 38 T CA -0.052 62.069 62.100 0.035 0.000 1.028 38 T CB 1.050 69.934 68.868 0.026 0.000 1.109 38 T HN 0.829 nan 8.240 nan 0.000 0.514 39 T N -1.835 112.759 114.554 0.067 0.000 2.915 39 T HA -0.022 4.337 4.350 0.014 0.000 0.269 39 T C 2.442 177.173 174.700 0.052 0.000 1.071 39 T CA 1.169 63.312 62.100 0.072 0.000 1.132 39 T CB -0.832 68.111 68.868 0.126 0.000 0.878 39 T HN 0.878 nan 8.240 nan 0.000 0.479 40 R N 1.929 122.457 120.500 0.048 0.000 2.083 40 R HA -0.100 4.249 4.340 0.014 0.000 0.237 40 R C 2.264 178.574 176.300 0.016 0.000 1.137 40 R CA 2.158 58.279 56.100 0.035 0.000 0.951 40 R CB -1.660 28.658 30.300 0.030 0.000 0.851 40 R HN 0.796 nan 8.270 nan 0.000 0.434 41 E N 0.039 120.243 120.200 0.007 0.000 2.106 41 E HA -0.047 4.311 4.350 0.014 0.000 0.192 41 E C 2.103 178.685 176.600 -0.030 0.000 0.984 41 E CA 1.292 57.687 56.400 -0.008 0.000 0.806 41 E CB -0.205 29.491 29.700 -0.007 0.000 0.750 41 E HN 0.629 nan 8.360 nan 0.000 0.458 42 I N 1.113 121.654 120.570 -0.049 0.000 2.286 42 I HA -0.266 3.912 4.170 0.014 0.000 0.248 42 I C 2.484 178.578 176.117 -0.038 0.000 1.115 42 I CA 0.959 62.209 61.300 -0.084 0.000 1.392 42 I CB -0.260 37.654 38.000 -0.143 0.000 1.065 42 I HN 0.092 nan 8.210 nan 0.000 0.418 43 A N 0.737 123.556 122.820 -0.002 0.000 1.902 43 A HA -0.143 4.186 4.320 0.014 0.000 0.217 43 A C 2.569 180.156 177.584 0.005 0.000 1.181 43 A CA 1.759 53.806 52.037 0.017 0.000 0.623 43 A CB -0.894 18.131 19.000 0.042 0.000 0.818 43 A HN 0.410 nan 8.150 nan 0.000 0.443 44 A N 0.517 123.337 122.820 0.001 0.000 1.883 44 A HA -0.162 4.167 4.320 0.014 0.000 0.217 44 A C 2.529 180.107 177.584 -0.011 0.000 1.186 44 A CA 2.632 54.667 52.037 -0.002 0.000 0.624 44 A CB -1.110 17.889 19.000 -0.002 0.000 0.822 44 A HN 1.086 nan 8.150 nan 0.000 0.444 45 S N -0.384 115.303 115.700 -0.022 0.000 2.419 45 S HA -0.009 4.469 4.470 0.014 0.000 0.233 45 S C 1.500 176.084 174.600 -0.026 0.000 1.016 45 S CA 1.409 59.592 58.200 -0.029 0.000 0.974 45 S CB -0.488 62.684 63.200 -0.047 0.000 0.786 45 S HN 0.426 nan 8.310 nan 0.000 0.492 46 L N 1.136 122.345 121.223 -0.023 0.000 2.607 46 L HA 0.235 4.583 4.340 0.014 0.000 0.228 46 L C 0.625 177.490 176.870 -0.008 0.000 1.123 46 L CA 0.229 55.058 54.840 -0.018 0.000 0.890 46 L CB -0.499 41.548 42.059 -0.019 0.000 1.103 46 L HN 0.211 nan 8.230 nan 0.000 0.468 47 D N 0.717 121.115 120.400 -0.005 0.000 2.792 47 D HA -0.245 4.403 4.640 0.014 0.000 0.231 47 D C 0.339 176.644 176.300 0.008 0.000 1.160 47 D CA 0.934 54.935 54.000 0.001 0.000 0.697 47 D CB -0.553 40.246 40.800 -0.001 0.000 1.070 47 D HN 0.219 nan 8.370 nan 0.000 0.426 48 M N 0.208 119.815 119.600 0.012 0.000 2.242 48 M HA 0.159 4.647 4.480 0.014 0.000 0.344 48 M C 1.104 177.421 176.300 0.028 0.000 1.140 48 M CA -0.327 54.987 55.300 0.024 0.000 1.160 48 M CB 1.173 33.794 32.600 0.035 0.000 1.491 48 M HN 0.156 nan 8.290 nan 0.000 0.459 49 S N 2.374 118.092 115.700 0.031 0.000 2.576 49 S HA 0.311 4.789 4.470 0.014 0.000 0.272 49 S C -2.491 172.131 174.600 0.037 0.000 1.352 49 S CA -1.325 56.892 58.200 0.029 0.000 1.021 49 S CB -0.579 62.637 63.200 0.027 0.000 0.887 49 S HN 0.409 nan 8.310 nan 0.000 0.542 50 P HA 0.305 nan 4.420 nan 0.000 0.265 50 P C 1.042 178.366 177.300 0.039 0.000 1.193 50 P CA 0.996 64.115 63.100 0.032 0.000 0.765 50 P CB 0.076 31.787 31.700 0.017 0.000 0.823 51 G N 2.181 111.016 108.800 0.059 0.000 2.176 51 G HA2 -0.304 3.665 3.960 0.014 0.000 0.253 51 G HA3 -0.304 3.665 3.960 0.014 0.000 0.253 51 G C 1.094 176.066 174.900 0.120 0.000 0.979 51 G CA 0.367 45.510 45.100 0.073 0.000 0.641 51 G HN 0.701 nan 8.290 nan 0.000 0.530 52 A N -0.337 122.554 122.820 0.119 0.000 2.015 52 A HA 0.398 4.726 4.320 0.014 0.000 0.219 52 A C 2.506 180.231 177.584 0.235 0.000 1.163 52 A CA 2.349 54.476 52.037 0.150 0.000 0.646 52 A CB -0.211 18.860 19.000 0.118 0.000 0.806 52 A HN 1.054 nan 8.150 nan 0.000 0.448 53 V N -1.681 118.370 119.914 0.228 0.000 2.379 53 V HA -0.230 3.898 4.120 0.014 0.000 0.245 53 V C 2.242 178.507 176.094 0.287 0.000 1.044 53 V CA 1.768 64.239 62.300 0.286 0.000 1.036 53 V CB -1.065 30.901 31.823 0.238 0.000 0.664 53 V HN 0.696 nan 8.190 nan 0.000 0.453 54 Y N 2.226 122.594 120.300 0.113 0.000 2.139 54 Y HA -0.213 4.345 4.550 0.013 0.000 0.282 54 Y C -0.040 175.850 175.900 -0.017 0.000 1.179 54 Y CA 2.443 60.582 58.100 0.065 0.000 1.161 54 Y CB -1.463 37.023 38.460 0.044 0.000 0.970 54 Y HN 0.335 nan 8.280 nan 0.000 0.511 55 P HA -0.122 nan 4.420 nan 0.000 0.220 55 P C 0.522 177.531 177.300 -0.486 0.000 1.148 55 P CA 2.231 65.180 63.100 -0.252 0.000 0.803 55 P CB -0.052 31.459 31.700 -0.314 0.000 0.782 56 H N -3.062 115.871 119.070 -0.229 0.000 2.388 56 H HA 0.129 4.694 4.556 0.014 0.000 0.304 56 H C 0.061 174.849 175.328 -0.900 0.000 1.049 56 H CA 0.848 56.568 56.048 -0.547 0.000 1.371 56 H CB -0.221 29.237 29.762 -0.507 0.000 1.436 56 H HN 0.078 nan 8.280 nan 0.000 0.544 57 Y N 0.613 120.960 120.300 0.078 0.000 2.349 57 Y HA 0.301 4.860 4.550 0.016 0.000 0.324 57 Y C 0.493 176.356 175.900 -0.062 0.000 1.005 57 Y CA -1.036 57.085 58.100 0.035 0.000 1.240 57 Y CB 1.369 39.893 38.460 0.108 0.000 1.117 57 Y HN -0.062 nan 8.280 nan 0.000 0.463 58 K N 0.840 121.175 120.400 -0.108 0.000 2.366 58 K HA 0.038 4.367 4.320 0.014 0.000 0.198 58 K C 0.342 176.972 176.600 0.051 0.000 1.044 58 K CA 0.937 57.021 56.287 -0.339 0.000 0.973 58 K CB 0.196 32.389 32.500 -0.512 0.000 0.767 58 K HN 0.702 nan 8.250 nan 0.000 0.475 59 T N -3.114 111.527 114.554 0.145 0.000 2.896 59 T HA 0.260 4.619 4.350 0.014 0.000 0.297 59 T C 0.534 175.368 174.700 0.223 0.000 1.108 59 T CA -1.038 61.172 62.100 0.184 0.000 1.004 59 T CB 2.578 71.546 68.868 0.167 0.000 1.159 59 T HN -0.148 nan 8.240 nan 0.000 0.499 60 K N 0.175 120.700 120.400 0.208 0.000 2.063 60 K HA -0.171 4.157 4.320 0.014 0.000 0.208 60 K C 2.027 178.826 176.600 0.331 0.000 1.048 60 K CA 1.472 57.909 56.287 0.250 0.000 0.928 60 K CB -0.083 32.502 32.500 0.141 0.000 0.713 60 K HN 0.713 nan 8.250 nan 0.000 0.442 61 E N 0.793 121.173 120.200 0.300 0.000 2.118 61 E HA -0.184 4.175 4.350 0.014 0.000 0.195 61 E C 1.823 178.556 176.600 0.223 0.000 0.992 61 E CA 1.775 58.344 56.400 0.281 0.000 0.804 61 E CB -0.129 29.712 29.700 0.235 0.000 0.741 61 E HN 0.429 nan 8.360 nan 0.000 0.458 62 S N 0.302 116.142 115.700 0.234 0.000 2.402 62 S HA -0.148 4.330 4.470 0.014 0.000 0.229 62 S C 2.076 176.804 174.600 0.215 0.000 1.021 62 S CA 1.029 59.376 58.200 0.246 0.000 0.974 62 S CB -0.325 63.061 63.200 0.309 0.000 0.800 62 S HN 0.259 nan 8.310 nan 0.000 0.484 63 L N 0.943 122.224 121.223 0.095 0.000 2.072 63 L HA 0.267 4.615 4.340 0.014 0.000 0.205 63 L C 2.210 179.075 176.870 -0.008 0.000 1.079 63 L CA 1.401 56.086 54.840 -0.259 0.000 0.752 63 L CB -1.135 40.803 42.059 -0.202 0.000 0.906 63 L HN 0.388 nan 8.230 nan 0.000 0.436 64 L N -1.002 120.320 121.223 0.165 0.000 2.012 64 L HA -0.266 4.082 4.340 0.014 0.000 0.210 64 L C 2.464 179.331 176.870 -0.006 0.000 1.073 64 L CA 2.188 57.049 54.840 0.036 0.000 0.748 64 L CB -1.106 40.807 42.059 -0.244 0.000 0.891 64 L HN 0.511 nan 8.230 nan 0.000 0.431 65 Y N 0.247 120.473 120.300 -0.124 0.000 2.145 65 Y HA -0.220 4.338 4.550 0.013 0.000 0.286 65 Y C 2.355 178.180 175.900 -0.126 0.000 1.145 65 Y CA 1.870 59.846 58.100 -0.208 0.000 1.148 65 Y CB -0.804 37.319 38.460 -0.561 0.000 0.981 65 Y HN 0.238 nan 8.280 nan 0.000 0.507 66 A N 0.278 122.948 122.820 -0.250 0.000 1.972 66 A HA -0.137 4.191 4.320 0.014 0.000 0.219 66 A C 2.307 179.790 177.584 -0.169 0.000 1.169 66 A CA 1.870 53.759 52.037 -0.246 0.000 0.635 66 A CB -1.100 17.925 19.000 0.041 0.000 0.810 66 A HN 0.595 nan 8.150 nan 0.000 0.446 67 I N -1.218 119.289 120.570 -0.104 0.000 2.202 67 I HA -0.191 3.987 4.170 0.014 0.000 0.242 67 I C 2.813 178.930 176.117 0.001 0.000 1.091 67 I CA 1.419 62.708 61.300 -0.019 0.000 1.368 67 I CB -0.331 37.704 38.000 0.059 0.000 1.058 67 I HN 0.360 nan 8.210 nan 0.000 0.410 68 S N 0.924 116.610 115.700 -0.023 0.000 2.370 68 S HA -0.213 4.266 4.470 0.014 0.000 0.226 68 S C 2.027 176.647 174.600 0.033 0.000 1.033 68 S CA 1.638 59.872 58.200 0.056 0.000 1.011 68 S CB -0.391 62.807 63.200 -0.004 0.000 0.852 68 S HN 0.339 nan 8.310 nan 0.000 0.457 69 L N 1.869 122.961 121.223 -0.218 0.000 2.017 69 L HA -0.038 4.310 4.340 0.014 0.000 0.208 69 L C 2.276 179.120 176.870 -0.043 0.000 1.073 69 L CA 2.586 57.263 54.840 -0.272 0.000 0.745 69 L CB -0.966 40.782 42.059 -0.519 0.000 0.894 69 L HN 0.451 nan 8.230 nan 0.000 0.432 70 E N -0.863 119.344 120.200 0.012 0.000 2.031 70 E HA -0.187 4.172 4.350 0.014 0.000 0.193 70 E C 2.093 178.768 176.600 0.124 0.000 0.994 70 E CA 1.265 57.723 56.400 0.097 0.000 0.800 70 E CB -0.574 29.165 29.700 0.064 0.000 0.752 70 E HN 0.608 nan 8.360 nan 0.000 0.447 71 G N -0.102 108.773 108.800 0.125 0.000 2.418 71 G HA2 -0.260 3.708 3.960 0.014 0.000 0.217 71 G HA3 -0.260 3.708 3.960 0.014 0.000 0.217 71 G C 1.389 176.253 174.900 -0.059 0.000 1.158 71 G CA 0.971 46.179 45.100 0.180 0.000 0.771 71 G HN 0.346 nan 8.290 nan 0.000 0.545 72 H N -0.435 118.557 119.070 -0.131 0.000 2.389 72 H HA -0.047 4.516 4.556 0.013 0.000 0.299 72 H C 2.390 177.559 175.328 -0.265 0.000 1.081 72 H CA 1.347 57.247 56.048 -0.247 0.000 1.345 72 H CB 0.001 29.602 29.762 -0.268 0.000 1.393 72 H HN 0.345 nan 8.280 nan 0.000 0.520 73 H N -0.241 118.816 119.070 -0.020 0.000 2.389 73 H HA -0.068 4.498 4.556 0.015 0.000 0.299 73 H C 2.513 177.775 175.328 -0.111 0.000 1.081 73 H CA 1.077 57.090 56.048 -0.059 0.000 1.345 73 H CB 0.011 29.753 29.762 -0.034 0.000 1.393 73 H HN 0.225 nan 8.280 nan 0.000 0.520 74 S N -0.018 115.691 115.700 0.015 0.000 2.355 74 S HA -0.105 4.373 4.470 0.014 0.000 0.222 74 S C 2.360 176.740 174.600 -0.368 0.000 1.031 74 S CA 1.227 59.423 58.200 -0.007 0.000 0.993 74 S CB -0.567 62.795 63.200 0.271 0.000 0.859 74 S HN 0.202 nan 8.310 nan 0.000 0.453 75 V N 1.458 120.809 119.914 -0.938 0.000 2.427 75 V HA -0.030 4.098 4.120 0.014 0.000 0.248 75 V C 2.303 178.087 176.094 -0.517 0.000 1.051 75 V CA 1.843 63.344 62.300 -1.332 0.000 1.048 75 V CB -0.401 30.358 31.823 -1.774 0.000 0.666 75 V HN 0.599 nan 8.190 nan 0.000 0.456 76 L N 0.946 121.974 121.223 -0.324 0.000 2.027 76 L HA 0.014 4.363 4.340 0.014 0.000 0.206 76 L C 2.507 179.284 176.870 -0.154 0.000 1.074 76 L CA 2.603 57.333 54.840 -0.185 0.000 0.745 76 L CB -1.071 40.922 42.059 -0.110 0.000 0.898 76 L HN 0.279 nan 8.230 nan 0.000 0.433 77 A N -0.309 122.440 122.820 -0.119 0.000 1.908 77 A HA -0.171 4.157 4.320 0.014 0.000 0.218 77 A C 2.461 179.991 177.584 -0.090 0.000 1.181 77 A CA 2.067 54.054 52.037 -0.082 0.000 0.627 77 A CB -1.258 17.719 19.000 -0.039 0.000 0.818 77 A HN 0.620 nan 8.150 nan 0.000 0.445 78 A N 0.560 123.314 122.820 -0.109 0.000 1.877 78 A HA -0.096 4.232 4.320 0.014 0.000 0.216 78 A C 2.175 179.724 177.584 -0.057 0.000 1.186 78 A CA 1.661 53.669 52.037 -0.048 0.000 0.620 78 A CB -0.763 18.224 19.000 -0.021 0.000 0.822 78 A HN 1.036 nan 8.150 nan 0.000 0.443 79 I N -3.433 117.076 120.570 -0.101 0.000 2.617 79 I HA -0.066 4.112 4.170 0.014 0.000 0.256 79 I C 2.015 178.007 176.117 -0.207 0.000 1.167 79 I CA 1.818 63.044 61.300 -0.123 0.000 1.469 79 I CB -0.899 36.997 38.000 -0.173 0.000 1.098 79 I HN 0.104 nan 8.210 nan 0.000 0.436 80 T N 1.913 116.345 114.554 -0.204 0.000 2.674 80 T HA -0.067 4.292 4.350 0.014 0.000 0.265 80 T C 2.156 176.706 174.700 -0.250 0.000 1.039 80 T CA 1.842 63.811 62.100 -0.217 0.000 1.150 80 T CB -0.401 68.367 68.868 -0.167 0.000 0.864 80 T HN 0.575 nan 8.240 nan 0.000 0.427 81 A N 1.120 123.826 122.820 -0.190 0.000 2.076 81 A HA 0.201 4.530 4.320 0.014 0.000 0.220 81 A C 2.318 179.718 177.584 -0.307 0.000 1.160 81 A CA 1.590 53.508 52.037 -0.199 0.000 0.653 81 A CB -0.672 18.279 19.000 -0.082 0.000 0.801 81 A HN 0.514 nan 8.150 nan 0.000 0.455 82 A N -1.074 121.597 122.820 -0.247 0.000 2.275 82 A HA 0.280 4.609 4.320 0.014 0.000 0.212 82 A C 0.474 177.856 177.584 -0.336 0.000 1.201 82 A CA 0.420 52.353 52.037 -0.173 0.000 0.843 82 A CB -0.152 18.858 19.000 0.017 0.000 0.873 82 A HN 0.399 nan 8.150 nan 0.000 0.492 83 D N -1.026 119.042 120.400 -0.553 0.000 2.163 83 D HA 0.547 5.196 4.640 0.014 0.000 0.248 83 D C -1.296 174.549 176.300 -0.759 0.000 1.035 83 D CA -0.352 53.389 54.000 -0.431 0.000 0.872 83 D CB 0.563 41.195 40.800 -0.280 0.000 1.183 83 D HN 0.081 nan 8.370 nan 0.000 0.445 84 F N 3.722 123.665 119.950 -0.011 0.000 2.676 84 F HA 0.313 4.849 4.527 0.015 0.000 0.371 84 F C -1.614 174.180 175.800 -0.010 0.000 1.141 84 F CA -1.700 56.295 58.000 -0.009 0.000 1.133 84 F CB 2.077 41.077 39.000 -0.001 0.000 1.376 84 F HN 0.256 nan 8.300 nan 0.000 0.491 85 P HA -0.129 nan 4.420 nan 0.000 0.221 85 P C 0.660 177.990 177.300 0.050 0.000 1.145 85 P CA 1.334 64.457 63.100 0.039 0.000 0.795 85 P CB 0.303 32.005 31.700 0.002 0.000 0.775 86 D N -1.098 119.348 120.400 0.076 0.000 2.339 86 D HA 0.101 4.749 4.640 0.014 0.000 0.217 86 D C 1.093 177.419 176.300 0.043 0.000 1.050 86 D CA 0.079 54.109 54.000 0.049 0.000 0.856 86 D CB -0.004 40.823 40.800 0.045 0.000 0.922 86 D HN 0.311 nan 8.370 nan 0.000 0.518 87 I N -2.196 118.415 120.570 0.069 0.000 2.924 87 I HA 0.640 4.818 4.170 0.014 0.000 0.316 87 I C 0.086 176.219 176.117 0.026 0.000 1.014 87 I CA -1.288 60.036 61.300 0.040 0.000 1.106 87 I CB 1.385 39.407 38.000 0.037 0.000 1.311 87 I HN -0.238 nan 8.210 nan 0.000 0.502 88 A N 2.501 125.323 122.820 0.004 0.000 2.483 88 A HA 0.460 4.789 4.320 0.014 0.000 0.238 88 A C 1.321 178.898 177.584 -0.012 0.000 1.070 88 A CA 0.351 52.372 52.037 -0.026 0.000 0.770 88 A CB 0.242 19.219 19.000 -0.038 0.000 1.008 88 A HN 1.134 nan 8.150 nan 0.000 0.497 89 A N 3.052 125.821 122.820 -0.086 0.000 1.902 89 A HA 0.007 4.336 4.320 0.014 0.000 0.217 89 A C -0.192 177.467 177.584 0.125 0.000 1.181 89 A CA 1.881 53.888 52.037 -0.050 0.000 0.623 89 A CB -1.534 17.318 19.000 -0.246 0.000 0.818 89 A HN 0.626 nan 8.150 nan 0.000 0.443 90 P HA -0.132 nan 4.420 nan 0.000 0.215 90 P C 0.545 177.980 177.300 0.224 0.000 1.153 90 P CA 1.418 64.712 63.100 0.324 0.000 0.853 90 P CB -0.099 31.719 31.700 0.196 0.000 0.788 91 D N -0.559 119.923 120.400 0.136 0.000 2.117 91 D HA -0.122 4.527 4.640 0.014 0.000 0.197 91 D C 2.013 178.411 176.300 0.163 0.000 0.987 91 D CA 1.044 55.118 54.000 0.123 0.000 0.829 91 D CB -0.532 40.312 40.800 0.074 0.000 0.961 91 D HN 0.192 nan 8.370 nan 0.000 0.460 92 R N 0.171 120.776 120.500 0.175 0.000 2.103 92 R HA -0.130 4.218 4.340 0.014 0.000 0.242 92 R C 2.327 178.748 176.300 0.200 0.000 1.142 92 R CA 0.628 56.843 56.100 0.192 0.000 0.960 92 R CB -0.433 29.958 30.300 0.153 0.000 0.858 92 R HN 0.117 nan 8.270 nan 0.000 0.439 93 L N 0.528 121.894 121.223 0.239 0.000 2.093 93 L HA -0.099 4.250 4.340 0.014 0.000 0.208 93 L C 2.074 179.068 176.870 0.206 0.000 1.085 93 L CA 1.670 56.654 54.840 0.240 0.000 0.755 93 L CB -0.155 42.032 42.059 0.215 0.000 0.904 93 L HN 0.176 nan 8.230 nan 0.000 0.435 94 M N -2.086 117.624 119.600 0.184 0.000 2.123 94 M HA -0.172 4.317 4.480 0.014 0.000 0.263 94 M C 2.499 178.900 176.300 0.169 0.000 1.069 94 M CA 1.814 57.207 55.300 0.156 0.000 1.133 94 M CB -0.480 32.200 32.600 0.133 0.000 1.356 94 M HN 0.329 nan 8.290 nan 0.000 0.415 95 S N 0.061 115.870 115.700 0.182 0.000 2.368 95 S HA -0.148 4.331 4.470 0.014 0.000 0.225 95 S C 1.972 176.687 174.600 0.192 0.000 1.030 95 S CA 2.126 60.444 58.200 0.196 0.000 0.999 95 S CB -0.442 62.918 63.200 0.266 0.000 0.844 95 S HN 0.633 nan 8.310 nan 0.000 0.459 96 T N -0.602 114.069 114.554 0.195 0.000 2.857 96 T HA 0.056 4.415 4.350 0.014 0.000 0.266 96 T C 1.792 176.721 174.700 0.381 0.000 1.048 96 T CA 1.201 63.415 62.100 0.190 0.000 1.139 96 T CB -0.765 68.130 68.868 0.045 0.000 0.874 96 T HN 0.202 nan 8.240 nan 0.000 0.455 97 V N 2.127 122.277 119.914 0.393 0.000 2.358 97 V HA -0.174 3.954 4.120 0.014 0.000 0.246 97 V C 3.048 179.325 176.094 0.305 0.000 1.047 97 V CA 2.272 64.776 62.300 0.341 0.000 1.035 97 V CB -1.355 30.568 31.823 0.167 0.000 0.658 97 V HN 0.561 nan 8.190 nan 0.000 0.452 98 T N 0.603 115.292 114.554 0.226 0.000 2.684 98 T HA -0.228 4.131 4.350 0.014 0.000 0.267 98 T C 2.045 176.854 174.700 0.182 0.000 1.036 98 T CA 1.844 64.047 62.100 0.173 0.000 1.148 98 T CB -0.462 68.489 68.868 0.138 0.000 0.863 98 T HN 0.583 nan 8.240 nan 0.000 0.436 99 A N 0.221 123.167 122.820 0.209 0.000 1.898 99 A HA -0.059 4.269 4.320 0.014 0.000 0.216 99 A C 2.114 179.863 177.584 0.275 0.000 1.181 99 A CA 1.346 53.503 52.037 0.199 0.000 0.620 99 A CB -0.964 18.133 19.000 0.161 0.000 0.819 99 A HN 0.544 nan 8.150 nan 0.000 0.442 100 Y N 0.573 121.000 120.300 0.211 0.000 2.181 100 Y HA -0.168 4.390 4.550 0.013 0.000 0.288 100 Y C 2.429 178.523 175.900 0.324 0.000 1.146 100 Y CA 1.795 60.063 58.100 0.280 0.000 1.164 100 Y CB -0.323 38.378 38.460 0.402 0.000 0.982 100 Y HN 0.076 nan 8.280 nan 0.000 0.515 101 V N -0.985 119.082 119.914 0.256 0.000 2.307 101 V HA -0.289 3.840 4.120 0.014 0.000 0.245 101 V C 2.262 178.344 176.094 -0.021 0.000 1.045 101 V CA 2.372 64.734 62.300 0.102 0.000 1.024 101 V CB -1.068 30.829 31.823 0.124 0.000 0.651 101 V HN 0.410 nan 8.190 nan 0.000 0.449 102 T N -1.399 113.159 114.554 0.008 0.000 2.708 102 T HA -0.262 4.097 4.350 0.014 0.000 0.266 102 T C 1.434 176.087 174.700 -0.078 0.000 1.037 102 T CA 1.934 63.991 62.100 -0.072 0.000 1.146 102 T CB -0.395 68.468 68.868 -0.008 0.000 0.865 102 T HN 0.687 nan 8.240 nan 0.000 0.435 103 W N 1.644 122.845 121.300 -0.165 0.000 2.318 103 W HA -0.228 4.439 4.660 0.012 0.000 0.313 103 W C 2.402 178.712 176.519 -0.348 0.000 1.221 103 W CA 1.570 58.770 57.345 -0.242 0.000 1.266 103 W CB -0.362 28.939 29.460 -0.265 0.000 1.150 103 W HN 0.379 nan 8.180 nan 0.000 0.496 104 H N -0.554 118.552 119.070 0.058 0.000 2.387 104 H HA -0.099 4.465 4.556 0.014 0.000 0.299 104 H C 2.209 177.326 175.328 -0.352 0.000 1.090 104 H CA 1.836 57.820 56.048 -0.107 0.000 1.332 104 H CB -0.911 28.765 29.762 -0.143 0.000 1.386 104 H HN 0.312 nan 8.280 nan 0.000 0.516 105 A N 1.010 123.602 122.820 -0.380 0.000 1.898 105 A HA -0.147 4.181 4.320 0.014 0.000 0.216 105 A C 1.985 179.317 177.584 -0.420 0.000 1.181 105 A CA 1.753 53.397 52.037 -0.656 0.000 0.620 105 A CB -0.180 18.124 19.000 -1.160 0.000 0.819 105 A HN 0.247 nan 8.150 nan 0.000 0.442 106 D N -0.061 120.094 120.400 -0.407 0.000 2.269 106 D HA -0.032 4.617 4.640 0.014 0.000 0.208 106 D C 0.442 176.461 176.300 -0.469 0.000 0.963 106 D CA 0.744 54.522 54.000 -0.370 0.000 0.864 106 D CB -0.109 40.478 40.800 -0.355 0.000 0.936 106 D HN 0.422 nan 8.370 nan 0.000 0.505 107 N N 0.415 118.707 118.700 -0.681 0.000 2.497 107 N HA 0.061 4.810 4.740 0.014 0.000 0.284 107 N C 1.226 176.436 175.510 -0.501 0.000 1.459 107 N CA -0.079 52.504 53.050 -0.779 0.000 0.899 107 N CB 1.043 38.562 38.487 -1.612 0.000 1.316 107 N HN 0.287 nan 8.380 nan 0.000 0.500 108 R N 0.277 120.600 120.500 -0.295 0.000 2.081 108 R HA 0.022 4.371 4.340 0.014 0.000 0.235 108 R C 1.923 178.173 176.300 -0.083 0.000 1.131 108 R CA 1.391 57.402 56.100 -0.149 0.000 0.960 108 R CB -0.466 29.775 30.300 -0.098 0.000 0.856 108 R HN 0.015 nan 8.270 nan 0.000 0.436 109 A N 1.628 124.397 122.820 -0.086 0.000 1.865 109 A HA -0.244 4.085 4.320 0.014 0.000 0.217 109 A C 2.430 180.012 177.584 -0.003 0.000 1.191 109 A CA 2.145 54.160 52.037 -0.037 0.000 0.623 109 A CB -0.951 18.025 19.000 -0.039 0.000 0.826 109 A HN 0.502 nan 8.150 nan 0.000 0.444 110 S N -0.489 115.186 115.700 -0.041 0.000 2.368 110 S HA -0.063 4.415 4.470 0.014 0.000 0.225 110 S C 2.177 176.830 174.600 0.088 0.000 1.030 110 S CA 1.736 59.944 58.200 0.013 0.000 0.999 110 S CB -0.556 62.622 63.200 -0.037 0.000 0.844 110 S HN 0.900 nan 8.310 nan 0.000 0.459 111 A N 1.600 124.466 122.820 0.077 0.000 1.902 111 A HA -0.057 4.272 4.320 0.014 0.000 0.217 111 A C 2.292 180.031 177.584 0.258 0.000 1.181 111 A CA 1.421 53.596 52.037 0.230 0.000 0.623 111 A CB -0.677 18.526 19.000 0.337 0.000 0.818 111 A HN 0.601 nan 8.150 nan 0.000 0.443 112 R N -0.715 119.893 120.500 0.181 0.000 2.083 112 R HA -0.111 4.238 4.340 0.014 0.000 0.237 112 R C 2.114 178.559 176.300 0.241 0.000 1.137 112 R CA 1.699 57.901 56.100 0.170 0.000 0.951 112 R CB -0.540 29.736 30.300 -0.041 0.000 0.851 112 R HN 0.412 nan 8.270 nan 0.000 0.434 113 V N -0.322 119.691 119.914 0.165 0.000 2.307 113 V HA -0.152 3.977 4.120 0.014 0.000 0.245 113 V C 2.297 178.466 176.094 0.125 0.000 1.045 113 V CA 2.112 64.502 62.300 0.150 0.000 1.024 113 V CB -0.855 31.085 31.823 0.196 0.000 0.651 113 V HN 0.560 nan 8.190 nan 0.000 0.449 114 G N -1.680 107.212 108.800 0.153 0.000 2.559 114 G HA2 -0.214 3.755 3.960 0.014 0.000 0.216 114 G HA3 -0.214 3.755 3.960 0.014 0.000 0.216 114 G C 1.488 176.511 174.900 0.206 0.000 1.126 114 G CA 0.786 45.983 45.100 0.161 0.000 0.778 114 G HN 0.501 nan 8.290 nan 0.000 0.543 115 Q N -1.700 118.223 119.800 0.205 0.000 2.369 115 Q HA 0.267 4.616 4.340 0.014 0.000 0.254 115 Q C 1.085 177.061 176.000 -0.039 0.000 0.858 115 Q CA 0.086 55.959 55.803 0.116 0.000 0.961 115 Q CB 0.369 29.166 28.738 0.099 0.000 1.119 115 Q HN 0.503 nan 8.270 nan 0.000 0.538 116 Y N 0.003 120.335 120.300 0.054 0.000 2.458 116 Y HA 0.258 4.813 4.550 0.008 0.000 0.256 116 Y C 0.509 176.416 175.900 0.012 0.000 1.159 116 Y CA 0.352 58.477 58.100 0.042 0.000 1.261 116 Y CB 1.054 39.542 38.460 0.048 0.000 1.119 116 Y HN 0.020 nan 8.280 nan 0.000 0.524 117 E N -0.480 119.759 120.200 0.065 0.000 2.758 117 E HA 0.181 4.540 4.350 0.014 0.000 0.215 117 E C 1.428 177.991 176.600 -0.061 0.000 0.985 117 E CA 0.123 56.491 56.400 -0.054 0.000 1.102 117 E CB 0.165 29.703 29.700 -0.270 0.000 1.042 117 E HN 0.491 nan 8.360 nan 0.000 0.480 118 L N 0.273 121.512 121.223 0.027 0.000 2.187 118 L HA -0.131 4.217 4.340 0.014 0.000 0.213 118 L C 2.284 179.264 176.870 0.184 0.000 1.100 118 L CA 1.267 56.180 54.840 0.121 0.000 0.765 118 L CB -0.298 41.867 42.059 0.176 0.000 0.904 118 L HN -0.007 nan 8.230 nan 0.000 0.437 119 R N -0.973 119.579 120.500 0.087 0.000 2.280 119 R HA -0.029 4.320 4.340 0.014 0.000 0.207 119 R C 2.039 178.345 176.300 0.010 0.000 1.043 119 R CA 0.713 56.828 56.100 0.024 0.000 1.006 119 R CB -0.103 30.200 30.300 0.006 0.000 0.885 119 R HN 0.231 nan 8.270 nan 0.000 0.467 120 S N 0.357 116.051 115.700 -0.010 0.000 2.528 120 S HA 0.150 4.629 4.470 0.014 0.000 0.219 120 S C 0.649 175.257 174.600 0.013 0.000 0.985 120 S CA -0.003 58.190 58.200 -0.013 0.000 0.914 120 S CB 0.209 63.334 63.200 -0.126 0.000 0.776 120 S HN 0.143 nan 8.310 nan 0.000 0.526 121 L N 2.554 123.807 121.223 0.050 0.000 2.452 121 L HA 0.216 4.565 4.340 0.014 0.000 0.267 121 L C 0.952 177.898 176.870 0.126 0.000 1.188 121 L CA -0.603 54.319 54.840 0.135 0.000 0.821 121 L CB 0.410 42.603 42.059 0.223 0.000 1.102 121 L HN 0.198 nan 8.230 nan 0.000 0.470 122 S N 1.559 117.339 115.700 0.133 0.000 2.593 122 S HA 0.185 4.663 4.470 0.014 0.000 0.269 122 S C -1.881 172.726 174.600 0.012 0.000 1.334 122 S CA -1.068 57.142 58.200 0.018 0.000 1.015 122 S CB 0.960 64.105 63.200 -0.091 0.000 0.912 122 S HN 0.404 nan 8.310 nan 0.000 0.541 123 P HA -0.133 nan 4.420 nan 0.000 0.216 123 P C 1.471 178.777 177.300 0.010 0.000 1.153 123 P CA 1.435 64.527 63.100 -0.013 0.000 0.858 123 P CB 0.024 31.690 31.700 -0.056 0.000 0.789 124 E N -1.280 118.848 120.200 -0.119 0.000 2.058 124 E HA -0.248 4.111 4.350 0.014 0.000 0.194 124 E C 1.872 178.385 176.600 -0.145 0.000 0.997 124 E CA 1.318 57.611 56.400 -0.178 0.000 0.801 124 E CB -0.336 29.153 29.700 -0.350 0.000 0.746 124 E HN 0.416 nan 8.360 nan 0.000 0.450 125 H N -1.355 117.627 119.070 -0.147 0.000 2.333 125 H HA -0.084 4.480 4.556 0.013 0.000 0.302 125 H C 1.896 177.242 175.328 0.031 0.000 1.075 125 H CA 1.038 56.949 56.048 -0.229 0.000 1.348 125 H CB -0.149 29.376 29.762 -0.395 0.000 1.393 125 H HN 0.198 nan 8.280 nan 0.000 0.509 126 F N 1.672 121.656 119.950 0.057 0.000 2.091 126 F HA -0.316 4.222 4.527 0.017 0.000 0.299 126 F C 2.484 178.280 175.800 -0.006 0.000 1.103 126 F CA 1.438 59.448 58.000 0.016 0.000 1.228 126 F CB -0.337 38.657 39.000 -0.010 0.000 0.984 126 F HN 0.124 nan 8.300 nan 0.000 0.477 127 A N 0.323 123.243 122.820 0.167 0.000 1.969 127 A HA -0.093 4.235 4.320 0.014 0.000 0.218 127 A C 2.122 179.685 177.584 -0.036 0.000 1.169 127 A CA 1.466 53.537 52.037 0.057 0.000 0.635 127 A CB -0.866 18.196 19.000 0.103 0.000 0.810 127 A HN 0.409 nan 8.150 nan 0.000 0.445 128 I N 0.591 121.168 120.570 0.011 0.000 2.142 128 I HA -0.214 3.964 4.170 0.014 0.000 0.240 128 I C 2.370 178.443 176.117 -0.073 0.000 1.078 128 I CA 1.083 62.404 61.300 0.035 0.000 1.343 128 I CB -1.193 36.923 38.000 0.192 0.000 1.046 128 I HN 0.213 nan 8.210 nan 0.000 0.405 129 I N 1.297 121.782 120.570 -0.141 0.000 2.163 129 I HA -0.259 3.920 4.170 0.014 0.000 0.243 129 I C 2.765 178.617 176.117 -0.442 0.000 1.085 129 I CA 1.680 62.741 61.300 -0.399 0.000 1.347 129 I CB -1.741 35.955 38.000 -0.505 0.000 1.044 129 I HN 0.140 nan 8.210 nan 0.000 0.408 130 A N 0.437 122.992 122.820 -0.442 0.000 1.972 130 A HA -0.213 4.115 4.320 0.014 0.000 0.219 130 A C 1.980 179.456 177.584 -0.179 0.000 1.169 130 A CA 1.783 53.614 52.037 -0.344 0.000 0.635 130 A CB -0.587 18.197 19.000 -0.360 0.000 0.810 130 A HN 0.371 nan 8.150 nan 0.000 0.446 131 D N 0.105 120.422 120.400 -0.139 0.000 2.123 131 D HA -0.142 4.507 4.640 0.014 0.000 0.196 131 D C 1.791 178.036 176.300 -0.092 0.000 0.992 131 D CA 1.367 55.317 54.000 -0.084 0.000 0.833 131 D CB -0.279 40.492 40.800 -0.049 0.000 0.954 131 D HN 0.567 nan 8.370 nan 0.000 0.455 132 I N 0.657 121.143 120.570 -0.141 0.000 2.353 132 I HA -0.160 4.019 4.170 0.014 0.000 0.248 132 I C 2.463 178.541 176.117 -0.066 0.000 1.119 132 I CA 0.701 61.923 61.300 -0.131 0.000 1.417 132 I CB -0.067 37.786 38.000 -0.244 0.000 1.078 132 I HN -0.114 nan 8.210 nan 0.000 0.421 133 R N 0.812 121.275 120.500 -0.062 0.000 2.081 133 R HA -0.142 4.207 4.340 0.014 0.000 0.235 133 R C 2.762 179.051 176.300 -0.018 0.000 1.131 133 R CA 1.616 57.721 56.100 0.010 0.000 0.960 133 R CB -0.752 29.544 30.300 -0.006 0.000 0.856 133 R HN 0.366 nan 8.270 nan 0.000 0.436 134 R N 1.197 121.670 120.500 -0.044 0.000 2.083 134 R HA -0.100 4.248 4.340 0.014 0.000 0.237 134 R C 2.261 178.537 176.300 -0.039 0.000 1.137 134 R CA 2.093 58.173 56.100 -0.035 0.000 0.951 134 R CB -1.562 28.717 30.300 -0.036 0.000 0.851 134 R HN 0.248 nan 8.270 nan 0.000 0.434 135 S N 0.157 115.827 115.700 -0.050 0.000 2.382 135 S HA -0.152 4.327 4.470 0.014 0.000 0.228 135 S C 2.203 176.749 174.600 -0.091 0.000 1.027 135 S CA 1.707 59.869 58.200 -0.062 0.000 0.991 135 S CB -0.258 62.909 63.200 -0.055 0.000 0.823 135 S HN 0.743 nan 8.310 nan 0.000 0.469 136 T N 1.922 116.429 114.554 -0.078 0.000 2.674 136 T HA -0.092 4.267 4.350 0.014 0.000 0.265 136 T C 2.082 176.711 174.700 -0.118 0.000 1.039 136 T CA 1.759 63.793 62.100 -0.110 0.000 1.150 136 T CB -0.796 68.054 68.868 -0.030 0.000 0.864 136 T HN 0.412 nan 8.240 nan 0.000 0.427 137 T N 1.626 116.166 114.554 -0.023 0.000 2.788 137 T HA -0.056 4.302 4.350 0.014 0.000 0.268 137 T C 2.538 177.242 174.700 0.007 0.000 1.044 137 T CA 1.726 63.853 62.100 0.046 0.000 1.139 137 T CB -0.500 68.386 68.868 0.030 0.000 0.867 137 T HN 0.597 nan 8.240 nan 0.000 0.454 138 K N 1.264 121.635 120.400 -0.048 0.000 2.063 138 K HA -0.086 4.242 4.320 0.014 0.000 0.208 138 K C 2.462 178.999 176.600 -0.105 0.000 1.048 138 K CA 1.642 57.895 56.287 -0.057 0.000 0.928 138 K CB -1.552 30.913 32.500 -0.058 0.000 0.713 138 K HN 0.337 nan 8.250 nan 0.000 0.442 139 V N 0.138 119.919 119.914 -0.221 0.000 2.278 139 V HA -0.264 3.865 4.120 0.014 0.000 0.251 139 V C 2.470 178.362 176.094 -0.336 0.000 1.062 139 V CA 2.265 64.353 62.300 -0.353 0.000 1.038 139 V CB -0.758 30.717 31.823 -0.581 0.000 0.646 139 V HN 0.593 nan 8.190 nan 0.000 0.447 140 F N 0.934 120.818 119.950 -0.110 0.000 2.163 140 F HA -0.122 4.413 4.527 0.014 0.000 0.297 140 F C 2.811 178.577 175.800 -0.057 0.000 1.094 140 F CA 1.633 59.574 58.000 -0.099 0.000 1.290 140 F CB -1.542 37.363 39.000 -0.158 0.000 1.017 140 F HN 0.308 nan 8.300 nan 0.000 0.483 141 T N -1.404 113.219 114.554 0.115 0.000 2.777 141 T HA -0.152 4.207 4.350 0.014 0.000 0.266 141 T C 2.307 177.038 174.700 0.053 0.000 1.040 141 T CA 1.774 63.915 62.100 0.068 0.000 1.141 141 T CB -0.964 67.926 68.868 0.038 0.000 0.868 141 T HN 0.232 nan 8.240 nan 0.000 0.444 142 R N 1.174 121.686 120.500 0.018 0.000 2.091 142 R HA 0.143 4.492 4.340 0.014 0.000 0.238 142 R C 2.529 178.853 176.300 0.040 0.000 1.136 142 R CA 1.842 57.948 56.100 0.009 0.000 0.959 142 R CB -1.622 28.662 30.300 -0.027 0.000 0.856 142 R HN 0.726 nan 8.270 nan 0.000 0.437 143 I N 0.088 120.696 120.570 0.063 0.000 2.252 143 I HA -0.152 4.027 4.170 0.014 0.000 0.245 143 I C 2.394 178.661 176.117 0.251 0.000 1.102 143 I CA 1.387 62.768 61.300 0.134 0.000 1.385 143 I CB -0.164 37.930 38.000 0.157 0.000 1.064 143 I HN 0.228 nan 8.210 nan 0.000 0.414 144 I N 0.432 121.140 120.570 0.230 0.000 2.315 144 I HA -0.255 3.924 4.170 0.014 0.000 0.248 144 I C 2.376 178.645 176.117 0.253 0.000 1.117 144 I CA 1.385 62.858 61.300 0.289 0.000 1.404 144 I CB -0.356 37.700 38.000 0.094 0.000 1.071 144 I HN 0.222 nan 8.210 nan 0.000 0.419 145 E N 0.949 121.227 120.200 0.130 0.000 2.051 145 E HA -0.217 4.142 4.350 0.014 0.000 0.192 145 E C 2.401 179.026 176.600 0.042 0.000 0.991 145 E CA 1.334 57.776 56.400 0.070 0.000 0.799 145 E CB -0.226 29.497 29.700 0.039 0.000 0.748 145 E HN 0.513 nan 8.360 nan 0.000 0.449 146 A N 1.028 123.870 122.820 0.036 0.000 1.940 146 A HA -0.129 4.199 4.320 0.014 0.000 0.219 146 A C 2.380 179.907 177.584 -0.094 0.000 1.176 146 A CA 1.791 53.817 52.037 -0.018 0.000 0.631 146 A CB -1.080 17.914 19.000 -0.010 0.000 0.814 146 A HN 0.375 nan 8.150 nan 0.000 0.446 147 G N -0.718 108.012 108.800 -0.116 0.000 2.402 147 G HA2 0.063 4.031 3.960 0.014 0.000 0.216 147 G HA3 0.063 4.031 3.960 0.014 0.000 0.216 147 G C 1.738 176.428 174.900 -0.351 0.000 1.162 147 G CA 1.321 46.095 45.100 -0.544 0.000 0.777 147 G HN 0.762 nan 8.290 nan 0.000 0.539 148 A N 0.722 123.511 122.820 -0.051 0.000 1.873 148 A HA -0.041 4.287 4.320 0.014 0.000 0.215 148 A C 2.615 180.121 177.584 -0.130 0.000 1.186 148 A CA 2.670 54.656 52.037 -0.084 0.000 0.616 148 A CB -1.162 17.838 19.000 0.001 0.000 0.823 148 A HN 0.567 nan 8.150 nan 0.000 0.442 149 T N -2.808 111.695 114.554 -0.084 0.000 3.072 149 T HA 0.274 4.633 4.350 0.014 0.000 0.266 149 T C 1.332 175.978 174.700 -0.089 0.000 1.127 149 T CA 1.443 63.500 62.100 -0.071 0.000 1.107 149 T CB -0.181 68.663 68.868 -0.041 0.000 0.910 149 T HN 0.524 nan 8.240 nan 0.000 0.513 150 A N -0.304 122.438 122.820 -0.131 0.000 2.348 150 A HA 0.676 5.005 4.320 0.014 0.000 0.224 150 A C 1.948 179.441 177.584 -0.151 0.000 1.227 150 A CA 0.524 52.481 52.037 -0.133 0.000 0.885 150 A CB -0.535 18.376 19.000 -0.149 0.000 0.933 150 A HN 1.284 nan 8.150 nan 0.000 0.506 151 G N -0.217 108.466 108.800 -0.194 0.000 2.175 151 G HA2 -0.275 3.694 3.960 0.014 0.000 0.244 151 G HA3 -0.275 3.694 3.960 0.014 0.000 0.244 151 G C 0.608 175.381 174.900 -0.211 0.000 0.982 151 G CA 0.588 45.572 45.100 -0.194 0.000 0.641 151 G HN 0.416 nan 8.290 nan 0.000 0.527 152 D N -0.381 119.836 120.400 -0.305 0.000 2.144 152 D HA 0.072 4.721 4.640 0.014 0.000 0.200 152 D C 0.615 176.840 176.300 -0.125 0.000 0.978 152 D CA 1.000 54.804 54.000 -0.326 0.000 0.833 152 D CB 0.021 40.389 40.800 -0.721 0.000 0.961 152 D HN 0.351 nan 8.370 nan 0.000 0.470 153 F N -0.492 119.353 119.950 -0.175 0.000 2.522 153 F HA 0.338 4.874 4.527 0.015 0.000 0.324 153 F C 0.047 175.613 175.800 -0.390 0.000 1.077 153 F CA -1.119 56.800 58.000 -0.136 0.000 0.944 153 F CB 1.219 40.172 39.000 -0.079 0.000 1.175 153 F HN -0.197 nan 8.300 nan 0.000 0.468 154 H N 1.025 120.182 119.070 0.145 0.000 2.348 154 H HA 0.300 4.865 4.556 0.014 0.000 0.232 154 H C -2.473 172.814 175.328 -0.069 0.000 1.419 154 H CA -1.652 54.401 56.048 0.008 0.000 1.416 154 H CB 0.137 29.868 29.762 -0.052 0.000 1.510 154 H HN 0.212 nan 8.280 nan 0.000 0.507 155 P HA -0.003 nan 4.420 nan 0.000 0.275 155 P C 0.372 177.671 177.300 -0.002 0.000 1.227 155 P CA -0.158 62.950 63.100 0.013 0.000 0.781 155 P CB 1.182 32.902 31.700 0.034 0.000 0.906 156 F N 0.339 120.304 119.950 0.024 0.000 2.113 156 F HA -0.029 4.507 4.527 0.015 0.000 0.297 156 F C 1.305 177.111 175.800 0.009 0.000 1.103 156 F CA 1.797 59.808 58.000 0.017 0.000 1.248 156 F CB 0.145 39.148 39.000 0.004 0.000 0.999 156 F HN 0.258 nan 8.300 nan 0.000 0.475 157 D N -0.857 119.666 120.400 0.206 0.000 2.470 157 D HA 0.179 4.827 4.640 0.014 0.000 0.233 157 D C 0.690 177.028 176.300 0.063 0.000 1.372 157 D CA -0.057 54.008 54.000 0.109 0.000 0.994 157 D CB 0.836 41.686 40.800 0.083 0.000 1.377 157 D HN 0.063 nan 8.370 nan 0.000 0.586 158 I N 2.225 122.823 120.570 0.047 0.000 2.202 158 I HA -0.187 3.992 4.170 0.014 0.000 0.242 158 I C 2.329 178.455 176.117 0.015 0.000 1.091 158 I CA 0.868 62.185 61.300 0.030 0.000 1.368 158 I CB 0.065 38.086 38.000 0.036 0.000 1.058 158 I HN 0.526 nan 8.210 nan 0.000 0.410 159 E N 1.468 121.678 120.200 0.016 0.000 2.118 159 E HA -0.252 4.107 4.350 0.014 0.000 0.195 159 E C 2.220 178.816 176.600 -0.007 0.000 0.992 159 E CA 1.436 57.839 56.400 0.006 0.000 0.804 159 E CB -0.024 29.680 29.700 0.007 0.000 0.741 159 E HN 0.473 nan 8.360 nan 0.000 0.458 160 A N 1.145 123.961 122.820 -0.005 0.000 1.898 160 A HA -0.061 4.267 4.320 0.014 0.000 0.216 160 A C 2.423 179.982 177.584 -0.042 0.000 1.181 160 A CA 1.766 53.790 52.037 -0.020 0.000 0.620 160 A CB -0.830 18.162 19.000 -0.014 0.000 0.819 160 A HN 0.435 nan 8.150 nan 0.000 0.442 161 A N -0.113 122.684 122.820 -0.039 0.000 1.877 161 A HA 0.170 4.498 4.320 0.014 0.000 0.216 161 A C 2.516 180.025 177.584 -0.125 0.000 1.186 161 A CA 2.109 54.098 52.037 -0.080 0.000 0.620 161 A CB -1.049 17.906 19.000 -0.075 0.000 0.822 161 A HN 1.053 nan 8.150 nan 0.000 0.443 162 A N -0.341 122.428 122.820 -0.085 0.000 1.902 162 A HA -0.024 4.304 4.320 0.014 0.000 0.217 162 A C 2.153 179.667 177.584 -0.116 0.000 1.181 162 A CA 1.737 53.721 52.037 -0.088 0.000 0.623 162 A CB -0.675 18.337 19.000 0.021 0.000 0.818 162 A HN 0.847 nan 8.150 nan 0.000 0.443 163 L N -0.071 121.109 121.223 -0.073 0.000 1.989 163 L HA -0.108 4.240 4.340 0.014 0.000 0.211 163 L C 2.600 179.410 176.870 -0.100 0.000 1.071 163 L CA 2.565 57.365 54.840 -0.066 0.000 0.749 163 L CB -0.875 41.160 42.059 -0.041 0.000 0.890 163 L HN 0.315 nan 8.230 nan 0.000 0.431 164 A N -0.220 122.530 122.820 -0.117 0.000 1.902 164 A HA -0.189 4.140 4.320 0.014 0.000 0.217 164 A C 2.279 179.741 177.584 -0.203 0.000 1.181 164 A CA 2.201 54.156 52.037 -0.137 0.000 0.623 164 A CB -1.003 17.919 19.000 -0.131 0.000 0.818 164 A HN 0.570 nan 8.150 nan 0.000 0.443 165 I N -0.410 119.985 120.570 -0.292 0.000 2.127 165 I HA -0.262 3.917 4.170 0.014 0.000 0.241 165 I C 2.658 178.566 176.117 -0.348 0.000 1.075 165 I CA 1.880 62.917 61.300 -0.438 0.000 1.334 165 I CB -0.736 36.809 38.000 -0.758 0.000 1.040 165 I HN 0.271 nan 8.210 nan 0.000 0.405 166 T N -0.382 113.976 114.554 -0.326 0.000 2.665 166 T HA -0.261 4.097 4.350 0.014 0.000 0.268 166 T C 2.079 176.836 174.700 0.095 0.000 1.035 166 T CA 2.053 64.102 62.100 -0.085 0.000 1.151 166 T CB -0.388 68.457 68.868 -0.037 0.000 0.862 166 T HN 0.400 nan 8.240 nan 0.000 0.438 167 S N 0.463 116.153 115.700 -0.017 0.000 2.371 167 S HA 0.039 4.518 4.470 0.014 0.000 0.224 167 S C 2.076 176.672 174.600 -0.006 0.000 1.029 167 S CA 0.604 58.796 58.200 -0.014 0.000 0.978 167 S CB -0.492 62.688 63.200 -0.034 0.000 0.833 167 S HN 0.436 nan 8.310 nan 0.000 0.466 168 L N 0.925 122.117 121.223 -0.052 0.000 2.012 168 L HA -0.041 4.307 4.340 0.014 0.000 0.210 168 L C 2.866 179.785 176.870 0.081 0.000 1.073 168 L CA 1.412 56.213 54.840 -0.066 0.000 0.748 168 L CB -1.067 40.751 42.059 -0.402 0.000 0.891 168 L HN 0.521 nan 8.230 nan 0.000 0.431 169 G N -0.047 108.804 108.800 0.086 0.000 2.418 169 G HA2 -0.218 3.750 3.960 0.014 0.000 0.217 169 G HA3 -0.218 3.750 3.960 0.014 0.000 0.217 169 G C 1.577 176.095 174.900 -0.636 0.000 1.158 169 G CA 0.665 45.700 45.100 -0.108 0.000 0.771 169 G HN 0.280 nan 8.290 nan 0.000 0.545 170 I N 0.726 120.963 120.570 -0.556 0.000 2.226 170 I HA -0.147 4.032 4.170 0.014 0.000 0.245 170 I C 2.379 178.393 176.117 -0.172 0.000 1.100 170 I CA 1.514 62.455 61.300 -0.598 0.000 1.374 170 I CB -0.172 37.709 38.000 -0.200 0.000 1.057 170 I HN 0.123 nan 8.210 nan 0.000 0.413 171 D N 0.308 120.715 120.400 0.013 0.000 2.263 171 D HA -0.135 4.513 4.640 0.014 0.000 0.208 171 D C 2.156 178.524 176.300 0.113 0.000 0.971 171 D CA 0.677 54.806 54.000 0.214 0.000 0.867 171 D CB 0.165 41.151 40.800 0.310 0.000 0.929 171 D HN 0.047 nan 8.370 nan 0.000 0.492 172 V N 0.508 120.378 119.914 -0.074 0.000 2.370 172 V HA -0.315 3.814 4.120 0.014 0.000 0.252 172 V C 2.578 178.328 176.094 -0.573 0.000 1.068 172 V CA 2.061 63.984 62.300 -0.628 0.000 1.061 172 V CB -0.907 30.681 31.823 -0.391 0.000 0.656 172 V HN 0.423 nan 8.190 nan 0.000 0.455 173 S N 0.143 115.723 115.700 -0.201 0.000 2.419 173 S HA -0.259 4.219 4.470 0.014 0.000 0.233 173 S C 2.049 176.584 174.600 -0.108 0.000 1.016 173 S CA 1.620 59.771 58.200 -0.083 0.000 0.974 173 S CB -0.463 62.807 63.200 0.117 0.000 0.786 173 S HN 0.649 nan 8.310 nan 0.000 0.492 174 R N 0.666 121.118 120.500 -0.081 0.000 2.057 174 R HA -0.023 4.326 4.340 0.014 0.000 0.229 174 R C 2.432 178.757 176.300 0.040 0.000 1.136 174 R CA 1.710 57.772 56.100 -0.064 0.000 0.952 174 R CB -0.410 29.924 30.300 0.057 0.000 0.848 174 R HN 0.820 nan 8.270 nan 0.000 0.430 175 W N -0.601 120.760 121.300 0.101 0.000 2.996 175 W HA 0.164 4.830 4.660 0.011 0.000 0.270 175 W C -0.122 176.474 176.519 0.128 0.000 1.280 175 W CA -0.828 56.580 57.345 0.104 0.000 1.549 175 W CB -0.536 28.996 29.460 0.120 0.000 1.079 175 W HN -0.152 nan 8.180 nan 0.000 0.629 176 F N 6.236 125.894 119.950 -0.486 0.000 2.443 176 F HA 0.400 4.935 4.527 0.013 0.000 0.353 176 F C -1.783 173.938 175.800 -0.131 0.000 1.101 176 F CA -2.597 55.154 58.000 -0.416 0.000 1.226 176 F CB 0.565 39.091 39.000 -0.790 0.000 1.140 176 F HN -0.334 nan 8.300 nan 0.000 0.557 177 P HA 0.254 nan 4.420 nan 0.000 0.282 177 P C -1.450 175.744 177.300 -0.176 0.000 1.249 177 P CA -0.415 62.122 63.100 -0.939 0.000 0.806 177 P CB 1.654 32.814 31.700 -0.899 0.000 0.984 178 S N 0.281 116.013 115.700 0.054 0.000 2.759 178 S HA 0.246 4.724 4.470 0.014 0.000 0.310 178 S C 1.199 175.828 174.600 0.047 0.000 1.123 178 S CA -0.234 58.060 58.200 0.156 0.000 0.959 178 S CB 0.614 63.990 63.200 0.294 0.000 1.172 178 S HN 0.562 nan 8.310 nan 0.000 0.539 179 H N 0.221 119.271 119.070 -0.033 0.000 2.387 179 H HA -0.054 4.510 4.556 0.014 0.000 0.299 179 H C 2.069 177.317 175.328 -0.134 0.000 1.099 179 H CA 2.715 58.718 56.048 -0.076 0.000 1.315 179 H CB -0.436 29.284 29.762 -0.071 0.000 1.380 179 H HN 0.722 nan 8.280 nan 0.000 0.513 180 T N -1.645 112.766 114.554 -0.239 0.000 3.009 180 T HA -0.002 4.357 4.350 0.014 0.000 0.258 180 T C -0.517 173.725 174.700 -0.764 0.000 1.063 180 T CA 0.311 62.077 62.100 -0.557 0.000 1.139 180 T CB -0.074 68.485 68.868 -0.514 0.000 0.890 180 T HN 0.263 nan 8.240 nan 0.000 0.471 181 Y N 1.085 121.404 120.300 0.031 0.000 2.329 181 Y HA 0.483 5.041 4.550 0.013 0.000 0.328 181 Y C 0.768 176.679 175.900 0.017 0.000 0.992 181 Y CA -0.992 57.191 58.100 0.138 0.000 1.151 181 Y CB 2.179 40.860 38.460 0.369 0.000 1.150 181 Y HN 0.116 nan 8.280 nan 0.000 0.450 182 S N -0.956 114.775 115.700 0.052 0.000 2.666 182 S HA 0.148 4.627 4.470 0.014 0.000 0.239 182 S C -0.494 174.186 174.600 0.133 0.000 1.031 182 S CA -0.382 57.693 58.200 -0.208 0.000 1.015 182 S CB 0.397 63.473 63.200 -0.206 0.000 0.981 182 S HN 0.537 nan 8.310 nan 0.000 0.547 183 D N 2.160 122.760 120.400 0.333 0.000 2.381 183 D HA 0.450 5.098 4.640 0.014 0.000 0.235 183 D C -2.191 174.304 176.300 0.326 0.000 1.068 183 D CA -2.274 51.911 54.000 0.310 0.000 0.832 183 D CB 2.212 43.114 40.800 0.171 0.000 1.101 183 D HN -0.118 nan 8.370 nan 0.000 0.515 184 P HA -0.082 nan 4.420 nan 0.000 0.219 184 P C 1.197 178.464 177.300 -0.055 0.000 1.146 184 P CA 0.813 63.827 63.100 -0.144 0.000 0.808 184 P CB 0.344 31.889 31.700 -0.259 0.000 0.779 185 R N -0.669 119.844 120.500 0.021 0.000 2.115 185 R HA 0.046 4.395 4.340 0.014 0.000 0.226 185 R C 2.267 178.591 176.300 0.041 0.000 1.100 185 R CA 1.006 57.122 56.100 0.027 0.000 0.980 185 R CB -1.087 29.238 30.300 0.042 0.000 0.875 185 R HN 0.323 nan 8.270 nan 0.000 0.445 186 I N 0.603 121.223 120.570 0.083 0.000 2.193 186 I HA -0.226 3.952 4.170 0.014 0.000 0.240 186 I C 2.424 178.551 176.117 0.017 0.000 1.084 186 I CA 0.869 62.237 61.300 0.112 0.000 1.365 186 I CB -0.321 37.810 38.000 0.218 0.000 1.064 186 I HN 0.008 nan 8.210 nan 0.000 0.410 187 I N 1.466 121.999 120.570 -0.063 0.000 2.361 187 I HA -0.216 3.962 4.170 0.014 0.000 0.251 187 I C 2.505 178.409 176.117 -0.354 0.000 1.133 187 I CA 1.388 62.429 61.300 -0.431 0.000 1.413 187 I CB -0.475 37.291 38.000 -0.390 0.000 1.073 187 I HN 0.135 nan 8.210 nan 0.000 0.424 188 A N 0.610 123.342 122.820 -0.146 0.000 1.858 188 A HA -0.129 4.200 4.320 0.014 0.000 0.216 188 A C 2.547 180.149 177.584 0.030 0.000 1.190 188 A CA 2.023 54.045 52.037 -0.025 0.000 0.617 188 A CB -1.451 17.557 19.000 0.013 0.000 0.827 188 A HN 0.525 nan 8.150 nan 0.000 0.443 189 A N -0.450 122.383 122.820 0.022 0.000 1.917 189 A HA -0.207 4.121 4.320 0.014 0.000 0.219 189 A C 2.200 179.818 177.584 0.058 0.000 1.182 189 A CA 1.715 53.782 52.037 0.051 0.000 0.633 189 A CB -0.488 18.545 19.000 0.054 0.000 0.819 189 A HN 0.426 nan 8.150 nan 0.000 0.448 190 R N -1.608 118.901 120.500 0.015 0.000 2.115 190 R HA -0.076 4.273 4.340 0.014 0.000 0.230 190 R C 1.798 178.203 176.300 0.176 0.000 1.111 190 R CA 1.207 57.333 56.100 0.044 0.000 0.976 190 R CB -0.747 29.507 30.300 -0.076 0.000 0.870 190 R HN 0.669 nan 8.270 nan 0.000 0.445 191 Y N 0.266 120.549 120.300 -0.028 0.000 2.365 191 Y HA -0.000 4.558 4.550 0.014 0.000 0.293 191 Y C 2.475 178.369 175.900 -0.011 0.000 1.119 191 Y CA -0.409 57.679 58.100 -0.019 0.000 1.203 191 Y CB -0.623 37.834 38.460 -0.005 0.000 1.026 191 Y HN -0.268 nan 8.280 nan 0.000 0.549 192 V N 0.167 120.183 119.914 0.170 0.000 2.295 192 V HA -0.294 3.835 4.120 0.014 0.000 0.246 192 V C 2.046 178.183 176.094 0.071 0.000 1.049 192 V CA 2.043 64.404 62.300 0.103 0.000 1.024 192 V CB -0.477 31.408 31.823 0.104 0.000 0.648 192 V HN 0.344 nan 8.190 nan 0.000 0.447 193 E N -0.040 120.209 120.200 0.081 0.000 2.058 193 E HA -0.235 4.123 4.350 0.014 0.000 0.194 193 E C 2.219 178.843 176.600 0.040 0.000 0.997 193 E CA 1.521 57.959 56.400 0.063 0.000 0.801 193 E CB -0.254 29.489 29.700 0.072 0.000 0.746 193 E HN 0.504 nan 8.360 nan 0.000 0.450 194 L N 0.413 121.664 121.223 0.045 0.000 2.056 194 L HA -0.171 4.177 4.340 0.014 0.000 0.207 194 L C 2.591 179.425 176.870 -0.059 0.000 1.078 194 L CA 0.949 55.788 54.840 -0.002 0.000 0.749 194 L CB -0.478 41.573 42.059 -0.012 0.000 0.901 194 L HN 0.157 nan 8.230 nan 0.000 0.433 195 A N 0.263 123.035 122.820 -0.080 0.000 1.877 195 A HA -0.167 4.162 4.320 0.014 0.000 0.216 195 A C 2.255 179.744 177.584 -0.157 0.000 1.186 195 A CA 1.404 53.356 52.037 -0.142 0.000 0.620 195 A CB -0.740 18.170 19.000 -0.151 0.000 0.822 195 A HN 0.330 nan 8.150 nan 0.000 0.443 196 L N -0.975 120.190 121.223 -0.097 0.000 2.012 196 L HA -0.225 4.123 4.340 0.014 0.000 0.210 196 L C 2.908 179.732 176.870 -0.077 0.000 1.073 196 L CA 1.372 56.155 54.840 -0.096 0.000 0.748 196 L CB -0.500 41.569 42.059 0.017 0.000 0.891 196 L HN 0.300 nan 8.230 nan 0.000 0.431 197 R N -0.406 120.074 120.500 -0.034 0.000 2.081 197 R HA -0.140 4.209 4.340 0.014 0.000 0.235 197 R C 2.224 178.510 176.300 -0.024 0.000 1.131 197 R CA 1.498 57.592 56.100 -0.010 0.000 0.960 197 R CB -0.566 29.738 30.300 0.006 0.000 0.856 197 R HN 0.424 nan 8.270 nan 0.000 0.436 198 M N 0.379 119.944 119.600 -0.060 0.000 2.106 198 M HA -0.164 4.325 4.480 0.014 0.000 0.259 198 M C 2.091 178.359 176.300 -0.053 0.000 1.068 198 M CA 1.801 57.069 55.300 -0.053 0.000 1.100 198 M CB -0.229 32.310 32.600 -0.103 0.000 1.351 198 M HN 0.037 nan 8.290 nan 0.000 0.404 199 V N -3.221 116.598 119.914 -0.158 0.000 3.649 199 V HA 0.399 4.527 4.120 0.014 0.000 0.275 199 V C 0.931 176.981 176.094 -0.074 0.000 1.281 199 V CA 0.518 62.695 62.300 -0.205 0.000 1.143 199 V CB -0.757 30.725 31.823 -0.568 0.000 0.892 199 V HN 0.685 nan 8.190 nan 0.000 0.441 200 G N -0.761 108.035 108.800 -0.007 0.000 2.203 200 G HA2 -0.235 3.733 3.960 0.014 0.000 0.231 200 G HA3 -0.235 3.733 3.960 0.014 0.000 0.231 200 G C 0.017 175.029 174.900 0.187 0.000 1.058 200 G CA -0.060 45.092 45.100 0.086 0.000 0.781 200 G HN 0.742 nan 8.290 nan 0.000 0.496 201 C N 1.005 120.398 119.300 0.155 0.000 2.536 201 C HA 0.777 5.246 4.460 0.014 0.000 0.396 201 C C 1.532 176.603 174.990 0.135 0.000 1.279 201 C CA 0.388 59.544 59.018 0.228 0.000 2.148 201 C CB -0.245 27.651 27.740 0.261 0.000 2.584 201 C HN 1.426 nan 8.230 nan 0.000 0.579 202 A N 4.335 127.230 122.820 0.126 0.000 2.429 202 A HA 0.518 4.846 4.320 0.014 0.000 0.242 202 A C 0.192 177.819 177.584 0.071 0.000 1.088 202 A CA 0.411 52.495 52.037 0.078 0.000 0.784 202 A CB -0.071 18.967 19.000 0.064 0.000 1.038 202 A HN 1.084 nan 8.150 nan 0.000 0.501 203 D N 0.000 120.431 120.400 0.052 0.000 6.856 203 D HA 0.000 4.649 4.640 0.014 0.000 0.175 203 D CA 0.000 54.029 54.000 0.048 0.000 0.868 203 D CB 0.000 40.832 40.800 0.053 0.000 0.688 203 D HN 0.000 nan 8.370 nan 0.000 0.683