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 3ml0_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQSVEVMRD SYGVPHVFAD SHYGLYYGYG YAVAQDRLFQ MDMARRSFVG DATA SEQUENCE TTAAVLGPGE QDAYVKYDMQ VRQNFTPASI QRQIAALSKD ERDIFRGYAD DATA SEQUENCE GYNAYLEQVR RRPELLPKEY VDFDFQPEPL TDFDVVMIWV GSMANRFSDT DATA SEQUENCE NLEVTALAMR QSLEKQHGPE RGRALFDELL WINDTTAPTT VPAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 2 V N 2.466 122.367 119.914 -0.022 0.000 2.408 2 V HA 0.385 4.514 4.120 0.014 0.000 0.267 2 V C -0.096 175.986 176.094 -0.021 0.000 1.047 2 V CA -0.121 62.164 62.300 -0.025 0.000 0.937 2 V CB 1.004 32.815 31.823 -0.021 0.000 0.999 2 V HN 0.119 nan 8.190 nan 0.000 0.472 3 Q N 2.779 122.564 119.800 -0.025 0.000 2.342 3 Q HA 0.613 4.961 4.340 0.014 0.000 0.267 3 Q C -0.312 175.668 176.000 -0.034 0.000 1.038 3 Q CA -0.585 55.209 55.803 -0.015 0.000 0.832 3 Q CB 2.466 31.210 28.738 0.010 0.000 1.323 3 Q HN 0.887 nan 8.270 nan 0.000 0.448 4 S N 0.129 115.817 115.700 -0.021 0.000 2.462 4 S HA 0.607 5.086 4.470 0.014 0.000 0.294 4 S C -0.353 174.241 174.600 -0.010 0.000 1.144 4 S CA -0.688 57.496 58.200 -0.027 0.000 1.088 4 S CB 1.203 64.392 63.200 -0.018 0.000 1.009 4 S HN 0.331 nan 8.310 nan 0.000 0.484 5 V N 3.342 123.244 119.914 -0.020 0.000 2.326 5 V HA 0.400 4.528 4.120 0.014 0.000 0.281 5 V C 0.066 176.179 176.094 0.032 0.000 1.015 5 V CA -0.571 61.739 62.300 0.016 0.000 0.823 5 V CB 1.103 32.936 31.823 0.017 0.000 1.009 5 V HN 0.974 nan 8.190 nan 0.000 0.436 6 E N 4.368 124.617 120.200 0.082 0.000 2.089 6 E HA 0.344 4.703 4.350 0.014 0.000 0.284 6 E C -1.196 175.517 176.600 0.188 0.000 1.023 6 E CA -0.201 56.261 56.400 0.103 0.000 0.819 6 E CB 1.639 31.384 29.700 0.075 0.000 1.076 6 E HN 0.472 nan 8.360 nan 0.000 0.396 7 V N 6.376 126.366 119.914 0.127 0.000 2.394 7 V HA 0.421 4.549 4.120 0.014 0.000 0.282 7 V C 0.209 176.398 176.094 0.159 0.000 1.031 7 V CA -0.480 61.905 62.300 0.143 0.000 0.881 7 V CB 1.377 33.262 31.823 0.102 0.000 0.982 7 V HN 0.709 nan 8.190 nan 0.000 0.451 8 M N 5.535 125.261 119.600 0.210 0.000 2.263 8 M HA 0.579 5.067 4.480 0.014 0.000 0.295 8 M C -0.795 175.620 176.300 0.192 0.000 1.028 8 M CA -0.462 54.954 55.300 0.193 0.000 0.921 8 M CB 1.941 34.687 32.600 0.244 0.000 1.601 8 M HN 0.604 nan 8.290 nan 0.000 0.440 9 R N 1.971 122.555 120.500 0.140 0.000 2.532 9 R HA 0.449 4.797 4.340 0.014 0.000 0.295 9 R C -0.804 175.565 176.300 0.115 0.000 0.968 9 R CA -0.990 55.196 56.100 0.143 0.000 0.916 9 R CB 1.157 31.517 30.300 0.102 0.000 1.124 9 R HN 0.658 nan 8.270 nan 0.000 0.463 10 D N 0.306 120.790 120.400 0.141 0.000 2.496 10 D HA -0.005 4.644 4.640 0.014 0.000 0.283 10 D C 0.854 177.201 176.300 0.079 0.000 1.214 10 D CA -0.605 53.453 54.000 0.097 0.000 1.089 10 D CB 0.016 40.888 40.800 0.120 0.000 1.141 10 D HN 0.272 nan 8.370 nan 0.000 0.580 11 S N -2.042 113.698 115.700 0.066 0.000 2.399 11 S HA -0.159 4.319 4.470 0.014 0.000 0.231 11 S C 1.189 175.721 174.600 -0.114 0.000 1.022 11 S CA 0.705 58.885 58.200 -0.033 0.000 0.983 11 S CB -0.589 62.574 63.200 -0.062 0.000 0.803 11 S HN 0.464 nan 8.310 nan 0.000 0.480 12 Y N 0.914 121.237 120.300 0.039 0.000 2.493 12 Y HA 0.350 4.908 4.550 0.013 0.000 0.275 12 Y C 1.578 177.502 175.900 0.040 0.000 1.183 12 Y CA 0.008 58.130 58.100 0.037 0.000 1.258 12 Y CB 0.121 38.603 38.460 0.036 0.000 1.108 12 Y HN 0.342 nan 8.280 nan 0.000 0.521 13 G N 0.586 109.469 108.800 0.139 0.000 2.198 13 G HA2 -0.250 3.718 3.960 0.014 0.000 0.257 13 G HA3 -0.250 3.718 3.960 0.014 0.000 0.257 13 G C -0.413 174.554 174.900 0.112 0.000 1.042 13 G CA 0.244 45.407 45.100 0.104 0.000 0.791 13 G HN 0.134 nan 8.290 nan 0.000 0.502 14 V N 1.636 121.636 119.914 0.144 0.000 2.383 14 V HA 0.504 4.633 4.120 0.014 0.000 0.275 14 V C -1.270 174.896 176.094 0.120 0.000 1.036 14 V CA -1.755 60.610 62.300 0.108 0.000 0.889 14 V CB 1.585 33.473 31.823 0.107 0.000 0.985 14 V HN 0.259 nan 8.190 nan 0.000 0.459 15 P HA 0.328 nan 4.420 nan 0.000 0.279 15 P C -1.069 176.152 177.300 -0.131 0.000 1.239 15 P CA -0.225 62.896 63.100 0.036 0.000 0.789 15 P CB 0.646 32.361 31.700 0.024 0.000 0.933 16 H N 0.080 119.114 119.070 -0.061 0.000 2.800 16 H HA 0.351 4.915 4.556 0.014 0.000 0.322 16 H C -0.511 174.639 175.328 -0.297 0.000 0.979 16 H CA -0.669 55.255 56.048 -0.207 0.000 1.277 16 H CB 1.087 30.754 29.762 -0.158 0.000 1.484 16 H HN 0.008 nan 8.280 nan 0.000 0.512 17 V N 4.700 124.409 119.914 -0.341 0.000 2.465 17 V HA 0.263 4.391 4.120 0.014 0.000 0.279 17 V C -0.406 175.407 176.094 -0.470 0.000 1.045 17 V CA -0.428 61.715 62.300 -0.262 0.000 0.938 17 V CB 0.272 31.979 31.823 -0.192 0.000 0.986 17 V HN 0.550 nan 8.190 nan 0.000 0.467 18 F N 3.318 123.254 119.950 -0.025 0.000 2.449 18 F HA 0.827 5.362 4.527 0.014 0.000 0.342 18 F C 0.401 176.181 175.800 -0.033 0.000 1.127 18 F CA -0.186 57.795 58.000 -0.031 0.000 0.975 18 F CB 1.828 40.819 39.000 -0.016 0.000 1.146 18 F HN 0.661 nan 8.300 nan 0.000 0.444 19 A N 2.095 124.975 122.820 0.100 0.000 2.529 19 A HA 0.674 5.002 4.320 0.014 0.000 0.296 19 A C -0.604 177.006 177.584 0.044 0.000 1.205 19 A CA -0.631 51.440 52.037 0.057 0.000 0.671 19 A CB 1.366 20.377 19.000 0.018 0.000 1.301 19 A HN 0.551 nan 8.150 nan 0.000 0.450 20 D N -0.458 119.968 120.400 0.043 0.000 2.489 20 D HA 0.162 4.811 4.640 0.014 0.000 0.231 20 D C 0.522 176.857 176.300 0.059 0.000 1.114 20 D CA 1.210 55.236 54.000 0.044 0.000 0.842 20 D CB 0.679 41.506 40.800 0.045 0.000 1.133 20 D HN 0.591 nan 8.370 nan 0.000 0.506 21 S N -0.974 114.775 115.700 0.082 0.000 2.648 21 S HA 0.332 4.811 4.470 0.014 0.000 0.305 21 S C 0.916 175.620 174.600 0.173 0.000 1.094 21 S CA -0.630 57.660 58.200 0.149 0.000 0.983 21 S CB 2.005 65.308 63.200 0.171 0.000 1.101 21 S HN 0.014 nan 8.310 nan 0.000 0.514 22 H N -0.243 118.929 119.070 0.170 0.000 2.387 22 H HA -0.102 4.462 4.556 0.014 0.000 0.299 22 H C 1.449 176.976 175.328 0.331 0.000 1.090 22 H CA 2.324 58.516 56.048 0.241 0.000 1.332 22 H CB -0.090 29.783 29.762 0.185 0.000 1.386 22 H HN 0.845 nan 8.280 nan 0.000 0.516 23 Y N 1.000 121.471 120.300 0.285 0.000 2.242 23 Y HA -0.093 4.465 4.550 0.013 0.000 0.291 23 Y C 2.623 178.675 175.900 0.253 0.000 1.137 23 Y CA 1.378 59.629 58.100 0.252 0.000 1.181 23 Y CB -0.333 38.232 38.460 0.174 0.000 0.989 23 Y HN 0.084 nan 8.280 nan 0.000 0.527 24 G N -0.197 108.762 108.800 0.265 0.000 2.403 24 G HA2 -0.227 3.742 3.960 0.014 0.000 0.216 24 G HA3 -0.227 3.742 3.960 0.014 0.000 0.216 24 G C 1.516 176.470 174.900 0.090 0.000 1.154 24 G CA 0.809 45.993 45.100 0.140 0.000 0.784 24 G HN 0.419 nan 8.290 nan 0.000 0.538 25 L N -0.480 120.763 121.223 0.033 0.000 2.083 25 L HA 0.065 4.413 4.340 0.014 0.000 0.209 25 L C 2.190 178.942 176.870 -0.196 0.000 1.083 25 L CA 1.490 56.236 54.840 -0.157 0.000 0.752 25 L CB -0.368 41.482 42.059 -0.349 0.000 0.899 25 L HN 0.324 nan 8.230 nan 0.000 0.433 26 Y N -3.187 117.174 120.300 0.101 0.000 2.466 26 Y HA -0.017 4.541 4.550 0.014 0.000 0.272 26 Y C 1.833 177.759 175.900 0.043 0.000 1.169 26 Y CA 0.363 58.569 58.100 0.177 0.000 1.285 26 Y CB -0.380 38.197 38.460 0.196 0.000 1.078 26 Y HN 0.185 nan 8.280 nan 0.000 0.523 27 Y N 0.073 120.365 120.300 -0.014 0.000 2.206 27 Y HA -0.027 4.532 4.550 0.014 0.000 0.292 27 Y C 2.458 178.350 175.900 -0.014 0.000 1.123 27 Y CA 1.581 59.625 58.100 -0.093 0.000 1.142 27 Y CB -0.448 37.919 38.460 -0.155 0.000 1.006 27 Y HN 0.076 nan 8.280 nan 0.000 0.518 28 G N -1.220 107.708 108.800 0.214 0.000 2.422 28 G HA2 -0.312 3.656 3.960 0.014 0.000 0.218 28 G HA3 -0.312 3.656 3.960 0.014 0.000 0.218 28 G C 1.473 176.460 174.900 0.145 0.000 1.140 28 G CA 0.836 46.030 45.100 0.156 0.000 0.775 28 G HN 0.490 nan 8.290 nan 0.000 0.545 29 Y N 2.256 122.519 120.300 -0.063 0.000 2.200 29 Y HA -0.002 4.557 4.550 0.015 0.000 0.290 29 Y C 2.642 178.414 175.900 -0.213 0.000 1.137 29 Y CA 1.027 59.077 58.100 -0.084 0.000 1.163 29 Y CB -0.749 37.694 38.460 -0.029 0.000 0.988 29 Y HN 0.111 nan 8.280 nan 0.000 0.518 30 G N -1.517 107.013 108.800 -0.450 0.000 2.422 30 G HA2 -0.324 3.644 3.960 0.014 0.000 0.218 30 G HA3 -0.324 3.644 3.960 0.014 0.000 0.218 30 G C 1.645 176.348 174.900 -0.328 0.000 1.140 30 G CA 0.786 45.414 45.100 -0.787 0.000 0.775 30 G HN 0.531 nan 8.290 nan 0.000 0.545 31 Y N 1.695 121.814 120.300 -0.300 0.000 2.263 31 Y HA 0.156 4.714 4.550 0.014 0.000 0.292 31 Y C 2.851 178.612 175.900 -0.231 0.000 1.130 31 Y CA 1.137 59.100 58.100 -0.228 0.000 1.179 31 Y CB -0.028 38.359 38.460 -0.121 0.000 0.998 31 Y HN 0.235 nan 8.280 nan 0.000 0.532 32 A N -0.999 121.814 122.820 -0.013 0.000 1.929 32 A HA -0.092 4.236 4.320 0.014 0.000 0.216 32 A C 2.234 179.751 177.584 -0.111 0.000 1.176 32 A CA 1.676 53.688 52.037 -0.041 0.000 0.628 32 A CB -1.126 17.924 19.000 0.083 0.000 0.816 32 A HN 0.288 nan 8.150 nan 0.000 0.444 33 V N -0.094 119.769 119.914 -0.086 0.000 2.427 33 V HA -0.208 3.921 4.120 0.014 0.000 0.248 33 V C 3.006 179.070 176.094 -0.049 0.000 1.051 33 V CA 1.755 64.039 62.300 -0.025 0.000 1.048 33 V CB -1.136 30.684 31.823 -0.005 0.000 0.666 33 V HN 0.587 nan 8.190 nan 0.000 0.456 34 A N -0.877 121.823 122.820 -0.199 0.000 1.972 34 A HA -0.255 4.073 4.320 0.014 0.000 0.219 34 A C 2.197 179.508 177.584 -0.455 0.000 1.169 34 A CA 1.731 53.543 52.037 -0.375 0.000 0.635 34 A CB -0.376 18.228 19.000 -0.661 0.000 0.810 34 A HN 0.622 nan 8.150 nan 0.000 0.446 35 Q N -0.598 118.761 119.800 -0.734 0.000 2.049 35 Q HA -0.141 4.207 4.340 0.014 0.000 0.198 35 Q C 1.346 177.192 176.000 -0.257 0.000 0.971 35 Q CA 1.430 56.774 55.803 -0.765 0.000 0.833 35 Q CB -0.137 28.154 28.738 -0.745 0.000 0.896 35 Q HN 0.605 nan 8.270 nan 0.000 0.434 36 D N 0.260 120.570 120.400 -0.149 0.000 2.107 36 D HA -0.010 4.638 4.640 0.014 0.000 0.204 36 D C 0.342 176.659 176.300 0.027 0.000 0.978 36 D CA 1.103 55.084 54.000 -0.032 0.000 0.852 36 D CB 0.203 41.004 40.800 0.001 0.000 1.008 36 D HN 0.039 nan 8.370 nan 0.000 0.458 37 R N 0.903 121.437 120.500 0.057 0.000 2.363 37 R HA 0.355 4.704 4.340 0.014 0.000 0.297 37 R C 0.515 176.924 176.300 0.182 0.000 1.208 37 R CA -0.117 56.054 56.100 0.119 0.000 1.121 37 R CB 1.587 31.957 30.300 0.118 0.000 1.124 37 R HN 0.079 nan 8.270 nan 0.000 0.561 38 L N 1.374 122.728 121.223 0.218 0.000 2.200 38 L HA 0.117 4.465 4.340 0.014 0.000 0.200 38 L C 1.571 178.675 176.870 0.391 0.000 1.072 38 L CA 0.923 55.948 54.840 0.308 0.000 0.787 38 L CB -0.000 42.219 42.059 0.267 0.000 0.957 38 L HN 0.474 nan 8.230 nan 0.000 0.459 39 F N 0.157 120.209 119.950 0.170 0.000 2.259 39 F HA -0.194 4.340 4.527 0.011 0.000 0.298 39 F C 2.603 178.399 175.800 -0.007 0.000 1.088 39 F CA 1.476 59.462 58.000 -0.023 0.000 1.358 39 F CB -0.021 38.822 39.000 -0.262 0.000 1.040 39 F HN 0.118 nan 8.300 nan 0.000 0.505 40 Q N -0.543 119.364 119.800 0.178 0.000 2.124 40 Q HA -0.196 4.152 4.340 0.014 0.000 0.202 40 Q C 1.962 177.970 176.000 0.014 0.000 0.977 40 Q CA 1.393 57.250 55.803 0.090 0.000 0.850 40 Q CB 0.012 28.824 28.738 0.122 0.000 0.901 40 Q HN 0.303 nan 8.270 nan 0.000 0.429 41 M N 0.242 119.879 119.600 0.062 0.000 2.349 41 M HA -0.071 4.418 4.480 0.014 0.000 0.266 41 M C 1.431 177.697 176.300 -0.057 0.000 1.076 41 M CA 1.028 56.338 55.300 0.016 0.000 1.126 41 M CB -0.763 31.861 32.600 0.039 0.000 1.392 41 M HN 0.147 nan 8.290 nan 0.000 0.440 42 D N 0.052 120.435 120.400 -0.028 0.000 2.178 42 D HA -0.102 4.546 4.640 0.014 0.000 0.202 42 D C 1.828 178.009 176.300 -0.198 0.000 0.974 42 D CA 1.042 55.009 54.000 -0.056 0.000 0.841 42 D CB 0.263 41.099 40.800 0.061 0.000 0.953 42 D HN 0.082 nan 8.370 nan 0.000 0.478 43 M N -0.144 119.262 119.600 -0.323 0.000 2.506 43 M HA 0.195 4.683 4.480 0.014 0.000 0.260 43 M C 2.013 178.148 176.300 -0.276 0.000 1.104 43 M CA 0.375 55.466 55.300 -0.348 0.000 1.112 43 M CB -0.528 31.818 32.600 -0.423 0.000 1.401 43 M HN 0.080 nan 8.290 nan 0.000 0.473 44 A N 1.446 124.141 122.820 -0.207 0.000 1.872 44 A HA -0.188 4.140 4.320 0.014 0.000 0.214 44 A C 2.193 179.618 177.584 -0.264 0.000 1.187 44 A CA 1.776 53.684 52.037 -0.215 0.000 0.614 44 A CB -0.563 18.438 19.000 0.003 0.000 0.826 44 A HN 0.554 nan 8.150 nan 0.000 0.442 45 R N -0.313 120.118 120.500 -0.115 0.000 2.081 45 R HA -0.074 4.274 4.340 0.014 0.000 0.235 45 R C 2.052 178.291 176.300 -0.101 0.000 1.131 45 R CA 1.746 57.814 56.100 -0.053 0.000 0.960 45 R CB -0.495 29.776 30.300 -0.049 0.000 0.856 45 R HN 0.419 nan 8.270 nan 0.000 0.436 46 R N 0.554 120.962 120.500 -0.154 0.000 2.148 46 R HA 0.055 4.403 4.340 0.014 0.000 0.227 46 R C 2.067 178.274 176.300 -0.156 0.000 1.103 46 R CA 1.463 57.481 56.100 -0.135 0.000 0.983 46 R CB -0.045 30.154 30.300 -0.168 0.000 0.874 46 R HN 0.284 nan 8.270 nan 0.000 0.451 47 S N 0.003 115.507 115.700 -0.327 0.000 2.453 47 S HA -0.011 4.467 4.470 0.014 0.000 0.231 47 S C 0.869 175.249 174.600 -0.367 0.000 1.005 47 S CA 0.909 58.880 58.200 -0.381 0.000 0.949 47 S CB 0.052 62.812 63.200 -0.733 0.000 0.774 47 S HN 0.213 nan 8.310 nan 0.000 0.510 48 F N -1.239 118.710 119.950 -0.001 0.000 2.712 48 F HA 0.394 4.930 4.527 0.015 0.000 0.297 48 F C 1.768 177.489 175.800 -0.132 0.000 1.114 48 F CA -0.544 57.412 58.000 -0.074 0.000 1.305 48 F CB -0.354 38.564 39.000 -0.137 0.000 1.086 48 F HN 0.025 nan 8.300 nan 0.000 0.599 49 V N -0.435 119.520 119.914 0.068 0.000 3.307 49 V HA 0.406 4.535 4.120 0.014 0.000 0.253 49 V C 1.166 177.410 176.094 0.250 0.000 1.149 49 V CA 1.157 63.539 62.300 0.136 0.000 1.112 49 V CB -0.099 31.802 31.823 0.130 0.000 0.777 49 V HN 0.479 nan 8.190 nan 0.000 0.464 50 G N 1.062 109.922 108.800 0.099 0.000 2.600 50 G HA2 -0.171 3.798 3.960 0.014 0.000 0.251 50 G HA3 -0.171 3.798 3.960 0.014 0.000 0.251 50 G C 0.210 175.113 174.900 0.005 0.000 1.142 50 G CA 0.338 45.454 45.100 0.025 0.000 0.994 50 G HN 0.931 nan 8.290 nan 0.000 0.511 51 T N -2.994 111.548 114.554 -0.020 0.000 3.516 51 T HA 0.379 4.737 4.350 0.014 0.000 0.300 51 T C 1.806 176.450 174.700 -0.094 0.000 0.995 51 T CA 1.001 63.075 62.100 -0.043 0.000 0.982 51 T CB 0.170 69.019 68.868 -0.031 0.000 1.199 51 T HN 0.942 nan 8.240 nan 0.000 0.481 52 T N -0.411 114.100 114.554 -0.073 0.000 2.867 52 T HA 0.113 4.471 4.350 0.014 0.000 0.268 52 T C 2.207 176.807 174.700 -0.167 0.000 1.057 52 T CA 0.879 62.909 62.100 -0.117 0.000 1.136 52 T CB -0.481 68.406 68.868 0.032 0.000 0.874 52 T HN 0.470 nan 8.240 nan 0.000 0.466 53 A N 1.218 123.996 122.820 -0.071 0.000 2.167 53 A HA 0.599 4.927 4.320 0.014 0.000 0.214 53 A C 2.602 180.127 177.584 -0.097 0.000 1.151 53 A CA 1.032 53.034 52.037 -0.057 0.000 0.735 53 A CB -0.953 18.059 19.000 0.021 0.000 0.802 53 A HN 0.667 nan 8.150 nan 0.000 0.467 54 A N -0.249 122.497 122.820 -0.123 0.000 2.015 54 A HA 0.114 4.442 4.320 0.014 0.000 0.219 54 A C 1.997 179.471 177.584 -0.183 0.000 1.163 54 A CA 2.005 53.969 52.037 -0.120 0.000 0.646 54 A CB -0.484 18.454 19.000 -0.103 0.000 0.806 54 A HN 1.117 nan 8.150 nan 0.000 0.448 55 V N -4.968 114.753 119.914 -0.321 0.000 3.371 55 V HA 0.293 4.422 4.120 0.014 0.000 0.246 55 V C 1.777 177.643 176.094 -0.379 0.000 1.303 55 V CA 0.515 62.515 62.300 -0.501 0.000 1.156 55 V CB -0.381 30.714 31.823 -1.213 0.000 0.929 55 V HN 0.234 nan 8.190 nan 0.000 0.459 56 L N 1.559 122.564 121.223 -0.364 0.000 2.529 56 L HA 0.658 5.006 4.340 0.014 0.000 0.223 56 L C 1.635 178.406 176.870 -0.165 0.000 1.113 56 L CA 0.940 55.602 54.840 -0.297 0.000 0.861 56 L CB -0.392 41.285 42.059 -0.637 0.000 1.012 56 L HN 0.664 nan 8.230 nan 0.000 0.461 57 G N 0.804 109.534 108.800 -0.117 0.000 2.562 57 G HA2 -0.240 3.728 3.960 0.014 0.000 0.250 57 G HA3 -0.240 3.728 3.960 0.014 0.000 0.250 57 G C -2.589 172.349 174.900 0.064 0.000 1.269 57 G CA -0.409 44.682 45.100 -0.014 0.000 0.919 57 G HN 0.103 nan 8.290 nan 0.000 0.574 58 P HA 0.514 nan 4.420 nan 0.000 0.288 58 P C 0.493 177.939 177.300 0.244 0.000 1.267 58 P CA 0.663 63.858 63.100 0.160 0.000 0.815 58 P CB 1.217 32.972 31.700 0.093 0.000 0.989 59 G N 1.502 110.463 108.800 0.268 0.000 2.528 59 G HA2 0.094 4.063 3.960 0.014 0.000 0.289 59 G HA3 0.094 4.063 3.960 0.014 0.000 0.289 59 G C 0.764 175.703 174.900 0.066 0.000 1.192 59 G CA -0.483 44.724 45.100 0.178 0.000 0.921 59 G HN 0.496 nan 8.290 nan 0.000 0.512 60 E N -0.580 119.639 120.200 0.033 0.000 2.271 60 E HA -0.241 4.117 4.350 0.014 0.000 0.209 60 E C 0.760 177.364 176.600 0.007 0.000 1.046 60 E CA 1.284 57.695 56.400 0.019 0.000 0.840 60 E CB 0.020 29.719 29.700 -0.002 0.000 0.738 60 E HN 0.507 nan 8.360 nan 0.000 0.470 61 Q N -0.252 119.541 119.800 -0.011 0.000 3.112 61 Q HA 0.043 4.392 4.340 0.014 0.000 0.300 61 Q C -1.375 174.620 176.000 -0.008 0.000 0.760 61 Q CA -0.245 55.553 55.803 -0.008 0.000 0.979 61 Q CB 0.907 29.635 28.738 -0.017 0.000 1.512 61 Q HN 0.066 nan 8.270 nan 0.000 0.378 62 D N -0.223 120.185 120.400 0.015 0.000 2.751 62 D HA -0.242 4.407 4.640 0.014 0.000 0.233 62 D C 0.746 177.051 176.300 0.008 0.000 1.149 62 D CA 1.100 55.118 54.000 0.030 0.000 0.682 62 D CB -0.934 39.881 40.800 0.026 0.000 1.068 62 D HN 0.618 nan 8.370 nan 0.000 0.429 63 A N -0.945 121.837 122.820 -0.063 0.000 1.930 63 A HA -0.106 4.222 4.320 0.014 0.000 0.215 63 A C 1.746 179.261 177.584 -0.115 0.000 1.176 63 A CA 0.890 52.835 52.037 -0.153 0.000 0.632 63 A CB -0.310 18.496 19.000 -0.323 0.000 0.819 63 A HN 0.336 nan 8.150 nan 0.000 0.445 64 Y N -0.584 119.758 120.300 0.069 0.000 2.516 64 Y HA 0.006 4.566 4.550 0.016 0.000 0.291 64 Y C 2.279 178.249 175.900 0.116 0.000 1.131 64 Y CA 0.805 58.969 58.100 0.106 0.000 1.281 64 Y CB -0.144 38.349 38.460 0.054 0.000 1.013 64 Y HN 0.117 nan 8.280 nan 0.000 0.554 65 V N -0.672 119.358 119.914 0.194 0.000 2.436 65 V HA -0.134 3.994 4.120 0.014 0.000 0.240 65 V C 2.172 178.310 176.094 0.073 0.000 1.040 65 V CA 1.095 63.461 62.300 0.109 0.000 1.052 65 V CB -0.399 31.468 31.823 0.073 0.000 0.707 65 V HN 0.116 nan 8.190 nan 0.000 0.469 66 K N -0.384 120.058 120.400 0.070 0.000 2.074 66 K HA -0.259 4.070 4.320 0.014 0.000 0.209 66 K C 2.230 178.875 176.600 0.075 0.000 1.048 66 K CA 2.345 58.663 56.287 0.051 0.000 0.926 66 K CB -0.408 32.116 32.500 0.040 0.000 0.713 66 K HN 0.584 nan 8.250 nan 0.000 0.444 67 Y N 1.836 122.134 120.300 -0.004 0.000 2.181 67 Y HA -0.237 4.321 4.550 0.013 0.000 0.288 67 Y C 1.747 177.662 175.900 0.025 0.000 1.146 67 Y CA 1.781 59.884 58.100 0.005 0.000 1.164 67 Y CB -0.412 38.047 38.460 -0.002 0.000 0.982 67 Y HN 0.087 nan 8.280 nan 0.000 0.515 68 D N -0.282 120.013 120.400 -0.176 0.000 2.218 68 D HA -0.188 4.460 4.640 0.014 0.000 0.204 68 D C 1.937 178.119 176.300 -0.196 0.000 0.976 68 D CA 1.552 55.403 54.000 -0.249 0.000 0.853 68 D CB -0.132 40.639 40.800 -0.049 0.000 0.939 68 D HN 0.474 nan 8.370 nan 0.000 0.481 69 M N -0.801 118.724 119.600 -0.125 0.000 2.349 69 M HA -0.057 4.431 4.480 0.014 0.000 0.266 69 M C 2.003 178.236 176.300 -0.112 0.000 1.076 69 M CA 0.686 55.928 55.300 -0.097 0.000 1.126 69 M CB 0.094 32.662 32.600 -0.053 0.000 1.392 69 M HN -0.076 nan 8.290 nan 0.000 0.440 70 Q N 0.410 120.134 119.800 -0.127 0.000 2.083 70 Q HA -0.103 4.245 4.340 0.014 0.000 0.198 70 Q C 1.908 177.846 176.000 -0.104 0.000 0.969 70 Q CA 1.416 57.166 55.803 -0.089 0.000 0.838 70 Q CB -0.195 28.529 28.738 -0.024 0.000 0.900 70 Q HN 0.351 nan 8.270 nan 0.000 0.436 71 V N 0.138 119.926 119.914 -0.210 0.000 2.453 71 V HA -0.145 3.983 4.120 0.014 0.000 0.247 71 V C 2.000 178.124 176.094 0.051 0.000 1.048 71 V CA 1.509 63.761 62.300 -0.080 0.000 1.049 71 V CB -0.246 31.449 31.823 -0.213 0.000 0.672 71 V HN 0.331 nan 8.190 nan 0.000 0.457 72 R N -0.391 120.059 120.500 -0.084 0.000 2.148 72 R HA -0.139 4.209 4.340 0.014 0.000 0.227 72 R C 2.205 178.282 176.300 -0.372 0.000 1.103 72 R CA 1.606 57.546 56.100 -0.266 0.000 0.983 72 R CB -0.424 29.759 30.300 -0.195 0.000 0.874 72 R HN 0.664 nan 8.270 nan 0.000 0.451 73 Q N 0.370 120.055 119.800 -0.191 0.000 2.172 73 Q HA -0.050 4.298 4.340 0.014 0.000 0.200 73 Q C 1.572 177.505 176.000 -0.112 0.000 0.964 73 Q CA 0.861 56.576 55.803 -0.148 0.000 0.855 73 Q CB 0.164 28.849 28.738 -0.087 0.000 0.918 73 Q HN 0.281 nan 8.270 nan 0.000 0.444 74 N N 0.085 118.760 118.700 -0.041 0.000 2.188 74 N HA -0.071 4.677 4.740 0.014 0.000 0.184 74 N C 0.434 176.005 175.510 0.102 0.000 1.018 74 N CA 0.962 54.041 53.050 0.047 0.000 0.858 74 N CB 0.067 38.618 38.487 0.107 0.000 0.989 74 N HN 0.183 nan 8.380 nan 0.000 0.426 75 F N 0.098 120.046 119.950 -0.003 0.000 2.575 75 F HA 0.578 5.113 4.527 0.012 0.000 0.330 75 F C -0.173 175.642 175.800 0.025 0.000 1.056 75 F CA -1.112 56.894 58.000 0.011 0.000 0.964 75 F CB 0.850 39.858 39.000 0.014 0.000 1.258 75 F HN -0.279 nan 8.300 nan 0.000 0.484 76 T N -0.296 114.333 114.554 0.124 0.000 2.786 76 T HA 0.431 4.789 4.350 0.014 0.000 0.283 76 T C -2.487 172.376 174.700 0.272 0.000 0.992 76 T CA -1.960 60.156 62.100 0.028 0.000 0.954 76 T CB 1.505 70.388 68.868 0.024 0.000 0.934 76 T HN 0.419 nan 8.240 nan 0.000 0.440 77 P HA 0.030 nan 4.420 nan 0.000 0.218 77 P C 1.676 179.093 177.300 0.194 0.000 1.149 77 P CA 0.809 64.144 63.100 0.391 0.000 0.817 77 P CB -0.051 31.768 31.700 0.199 0.000 0.785 78 A N -0.591 122.283 122.820 0.089 0.000 1.969 78 A HA -0.151 4.177 4.320 0.014 0.000 0.218 78 A C 2.489 180.115 177.584 0.070 0.000 1.169 78 A CA 1.984 54.048 52.037 0.044 0.000 0.635 78 A CB -1.513 17.494 19.000 0.013 0.000 0.810 78 A HN 0.212 nan 8.150 nan 0.000 0.445 79 S N -0.591 115.167 115.700 0.098 0.000 2.406 79 S HA -0.049 4.429 4.470 0.014 0.000 0.228 79 S C 1.782 176.443 174.600 0.102 0.000 1.020 79 S CA 1.242 59.494 58.200 0.087 0.000 0.965 79 S CB -0.468 62.783 63.200 0.086 0.000 0.798 79 S HN 0.501 nan 8.310 nan 0.000 0.488 80 I N 0.910 121.582 120.570 0.169 0.000 2.480 80 I HA -0.057 4.122 4.170 0.014 0.000 0.251 80 I C 2.709 178.930 176.117 0.173 0.000 1.124 80 I CA 0.538 61.939 61.300 0.167 0.000 1.444 80 I CB -0.366 37.766 38.000 0.220 0.000 1.098 80 I HN 0.213 nan 8.210 nan 0.000 0.428 81 Q N 1.157 121.075 119.800 0.196 0.000 2.135 81 Q HA -0.193 4.155 4.340 0.014 0.000 0.204 81 Q C 2.356 178.385 176.000 0.048 0.000 0.981 81 Q CA 1.614 57.477 55.803 0.099 0.000 0.856 81 Q CB -0.262 28.474 28.738 -0.004 0.000 0.902 81 Q HN 0.549 nan 8.270 nan 0.000 0.425 82 R N 0.187 120.711 120.500 0.040 0.000 2.092 82 R HA -0.089 4.260 4.340 0.014 0.000 0.231 82 R C 2.321 178.630 176.300 0.014 0.000 1.119 82 R CA 0.946 57.059 56.100 0.022 0.000 0.970 82 R CB -0.106 30.206 30.300 0.020 0.000 0.864 82 R HN 0.372 nan 8.270 nan 0.000 0.440 83 Q N 0.395 120.203 119.800 0.013 0.000 2.119 83 Q HA -0.090 4.258 4.340 0.014 0.000 0.201 83 Q C 2.094 178.071 176.000 -0.038 0.000 0.972 83 Q CA 1.172 56.968 55.803 -0.011 0.000 0.847 83 Q CB 0.006 28.733 28.738 -0.018 0.000 0.903 83 Q HN 0.383 nan 8.270 nan 0.000 0.433 84 I N 0.261 120.804 120.570 -0.046 0.000 2.286 84 I HA -0.186 3.992 4.170 0.014 0.000 0.245 84 I C 2.323 178.428 176.117 -0.020 0.000 1.104 84 I CA 0.840 62.092 61.300 -0.080 0.000 1.397 84 I CB -0.294 37.653 38.000 -0.088 0.000 1.072 84 I HN 0.094 nan 8.210 nan 0.000 0.417 85 A N 0.720 123.541 122.820 0.001 0.000 2.015 85 A HA -0.000 4.328 4.320 0.014 0.000 0.219 85 A C 2.440 180.030 177.584 0.010 0.000 1.163 85 A CA 1.468 53.512 52.037 0.012 0.000 0.646 85 A CB -0.596 18.411 19.000 0.011 0.000 0.806 85 A HN 0.410 nan 8.150 nan 0.000 0.448 86 A N -0.526 122.297 122.820 0.004 0.000 2.119 86 A HA 0.321 4.650 4.320 0.014 0.000 0.217 86 A C 1.012 178.599 177.584 0.006 0.000 1.153 86 A CA 0.060 52.099 52.037 0.004 0.000 0.692 86 A CB -0.434 18.567 19.000 0.001 0.000 0.799 86 A HN 0.458 nan 8.150 nan 0.000 0.458 87 L N 1.044 122.273 121.223 0.010 0.000 2.452 87 L HA 0.191 4.540 4.340 0.014 0.000 0.267 87 L C 1.274 178.156 176.870 0.021 0.000 1.188 87 L CA -0.311 54.541 54.840 0.021 0.000 0.821 87 L CB 0.673 42.761 42.059 0.048 0.000 1.102 87 L HN 0.408 nan 8.230 nan 0.000 0.470 88 S N 0.982 116.688 115.700 0.010 0.000 2.626 88 S HA 0.096 4.574 4.470 0.014 0.000 0.257 88 S C 0.923 175.527 174.600 0.006 0.000 1.288 88 S CA -0.441 57.759 58.200 0.000 0.000 0.980 88 S CB 0.898 64.087 63.200 -0.018 0.000 0.975 88 S HN 0.692 nan 8.310 nan 0.000 0.577 89 K N 0.135 120.534 120.400 -0.002 0.000 2.026 89 K HA -0.151 4.177 4.320 0.014 0.000 0.208 89 K C 1.252 177.853 176.600 0.001 0.000 1.048 89 K CA 1.820 58.112 56.287 0.008 0.000 0.929 89 K CB -0.424 32.077 32.500 0.002 0.000 0.713 89 K HN 0.629 nan 8.250 nan 0.000 0.439 90 D N 0.511 120.876 120.400 -0.059 0.000 2.183 90 D HA -0.111 4.537 4.640 0.014 0.000 0.203 90 D C 1.570 177.756 176.300 -0.190 0.000 0.969 90 D CA 1.050 54.954 54.000 -0.160 0.000 0.842 90 D CB 0.125 40.733 40.800 -0.322 0.000 0.957 90 D HN 0.393 nan 8.370 nan 0.000 0.484 91 E N 0.305 120.441 120.200 -0.108 0.000 2.158 91 E HA 0.004 4.362 4.350 0.014 0.000 0.191 91 E C 2.115 178.757 176.600 0.070 0.000 0.982 91 E CA 0.301 56.672 56.400 -0.048 0.000 0.823 91 E CB 0.213 29.912 29.700 -0.002 0.000 0.766 91 E HN 0.125 nan 8.360 nan 0.000 0.468 92 R N 0.741 121.311 120.500 0.117 0.000 2.153 92 R HA -0.074 4.274 4.340 0.014 0.000 0.218 92 R C 1.111 177.543 176.300 0.219 0.000 1.072 92 R CA 0.903 57.132 56.100 0.215 0.000 0.990 92 R CB 0.043 30.432 30.300 0.148 0.000 0.889 92 R HN 0.108 nan 8.270 nan 0.000 0.452 93 D N 0.625 121.132 120.400 0.177 0.000 2.312 93 D HA -0.059 4.589 4.640 0.014 0.000 0.211 93 D C 1.666 178.075 176.300 0.182 0.000 0.964 93 D CA 0.709 54.885 54.000 0.293 0.000 0.877 93 D CB 0.005 41.017 40.800 0.352 0.000 0.924 93 D HN 0.227 nan 8.370 nan 0.000 0.515 94 I N -0.484 120.046 120.570 -0.067 0.000 2.252 94 I HA -0.225 3.953 4.170 0.014 0.000 0.245 94 I C 1.639 177.429 176.117 -0.546 0.000 1.102 94 I CA 0.958 61.936 61.300 -0.536 0.000 1.385 94 I CB -0.170 37.247 38.000 -0.973 0.000 1.064 94 I HN -0.064 nan 8.210 nan 0.000 0.414 95 F N 0.100 119.989 119.950 -0.102 0.000 2.270 95 F HA 0.056 4.592 4.527 0.014 0.000 0.295 95 F C 2.665 178.503 175.800 0.064 0.000 1.087 95 F CA 0.595 58.560 58.000 -0.058 0.000 1.365 95 F CB -0.405 38.549 39.000 -0.078 0.000 1.056 95 F HN -0.234 nan 8.300 nan 0.000 0.506 96 R N 0.404 121.074 120.500 0.284 0.000 2.075 96 R HA -0.068 4.280 4.340 0.014 0.000 0.232 96 R C 2.512 178.939 176.300 0.212 0.000 1.126 96 R CA 1.189 57.458 56.100 0.282 0.000 0.963 96 R CB -1.003 29.505 30.300 0.348 0.000 0.858 96 R HN 0.399 nan 8.270 nan 0.000 0.435 97 G N -0.604 108.239 108.800 0.070 0.000 2.432 97 G HA2 -0.297 3.671 3.960 0.014 0.000 0.219 97 G HA3 -0.297 3.671 3.960 0.014 0.000 0.219 97 G C 1.222 176.079 174.900 -0.071 0.000 1.135 97 G CA 0.379 45.300 45.100 -0.298 0.000 0.767 97 G HN 0.330 nan 8.290 nan 0.000 0.550 98 Y N 1.552 121.824 120.300 -0.047 0.000 2.242 98 Y HA 0.116 4.674 4.550 0.013 0.000 0.291 98 Y C 2.921 178.802 175.900 -0.033 0.000 1.137 98 Y CA 1.189 59.263 58.100 -0.044 0.000 1.181 98 Y CB 0.007 38.427 38.460 -0.068 0.000 0.989 98 Y HN 0.250 nan 8.280 nan 0.000 0.527 99 A N -0.316 122.608 122.820 0.174 0.000 1.897 99 A HA -0.137 4.192 4.320 0.014 0.000 0.215 99 A C 1.871 179.506 177.584 0.084 0.000 1.181 99 A CA 1.800 53.923 52.037 0.143 0.000 0.620 99 A CB -0.607 18.493 19.000 0.167 0.000 0.821 99 A HN 0.430 nan 8.150 nan 0.000 0.443 100 D N -0.261 120.168 120.400 0.049 0.000 2.183 100 D HA -0.053 4.595 4.640 0.014 0.000 0.203 100 D C 2.005 178.111 176.300 -0.322 0.000 0.969 100 D CA 1.307 55.327 54.000 0.034 0.000 0.842 100 D CB -0.502 40.461 40.800 0.272 0.000 0.957 100 D HN 0.447 nan 8.370 nan 0.000 0.484 101 G N -0.290 108.129 108.800 -0.636 0.000 2.403 101 G HA2 -0.279 3.689 3.960 0.014 0.000 0.216 101 G HA3 -0.279 3.689 3.960 0.014 0.000 0.216 101 G C 1.561 176.246 174.900 -0.358 0.000 1.154 101 G CA 0.252 44.780 45.100 -0.953 0.000 0.784 101 G HN 0.273 nan 8.290 nan 0.000 0.538 102 Y N 1.808 121.909 120.300 -0.333 0.000 2.263 102 Y HA -0.040 4.517 4.550 0.012 0.000 0.292 102 Y C 2.433 178.283 175.900 -0.084 0.000 1.130 102 Y CA 1.612 59.591 58.100 -0.201 0.000 1.179 102 Y CB 0.082 38.446 38.460 -0.159 0.000 0.998 102 Y HN 0.142 nan 8.280 nan 0.000 0.532 103 N N 0.218 118.954 118.700 0.060 0.000 2.396 103 N HA -0.060 4.689 4.740 0.014 0.000 0.180 103 N C 1.818 177.334 175.510 0.011 0.000 1.028 103 N CA 0.987 54.065 53.050 0.046 0.000 0.893 103 N CB -0.502 38.045 38.487 0.100 0.000 0.967 103 N HN 0.479 nan 8.380 nan 0.000 0.440 104 A N 0.035 122.864 122.820 0.016 0.000 1.877 104 A HA -0.173 4.155 4.320 0.014 0.000 0.216 104 A C 2.082 179.766 177.584 0.167 0.000 1.186 104 A CA 1.052 53.173 52.037 0.140 0.000 0.620 104 A CB -0.896 18.235 19.000 0.218 0.000 0.822 104 A HN 0.376 nan 8.150 nan 0.000 0.443 105 Y N -0.593 119.652 120.300 -0.091 0.000 2.395 105 Y HA 0.047 4.606 4.550 0.015 0.000 0.293 105 Y C 1.910 177.663 175.900 -0.244 0.000 1.123 105 Y CA 1.143 59.081 58.100 -0.270 0.000 1.227 105 Y CB -0.122 37.894 38.460 -0.741 0.000 1.012 105 Y HN 0.236 nan 8.280 nan 0.000 0.552 106 L N 0.380 121.463 121.223 -0.233 0.000 2.093 106 L HA -0.157 4.191 4.340 0.014 0.000 0.208 106 L C 2.314 179.066 176.870 -0.197 0.000 1.085 106 L CA 1.962 56.652 54.840 -0.250 0.000 0.755 106 L CB -0.484 41.470 42.059 -0.173 0.000 0.904 106 L HN 0.255 nan 8.230 nan 0.000 0.435 107 E N -1.227 118.902 120.200 -0.119 0.000 2.274 107 E HA -0.252 4.106 4.350 0.014 0.000 0.194 107 E C 2.066 178.599 176.600 -0.112 0.000 0.996 107 E CA 0.605 56.959 56.400 -0.077 0.000 0.840 107 E CB 0.072 29.766 29.700 -0.009 0.000 0.772 107 E HN 0.582 nan 8.360 nan 0.000 0.491 108 Q N -0.316 119.375 119.800 -0.180 0.000 2.378 108 Q HA -0.062 4.286 4.340 0.014 0.000 0.205 108 Q C 1.859 177.688 176.000 -0.284 0.000 0.954 108 Q CA 0.488 56.165 55.803 -0.211 0.000 0.901 108 Q CB 0.466 29.062 28.738 -0.236 0.000 0.981 108 Q HN 0.188 nan 8.270 nan 0.000 0.483 109 V N 0.375 120.078 119.914 -0.351 0.000 2.427 109 V HA -0.225 3.903 4.120 0.014 0.000 0.248 109 V C 1.994 177.973 176.094 -0.191 0.000 1.051 109 V CA 1.728 63.845 62.300 -0.305 0.000 1.048 109 V CB -0.353 31.274 31.823 -0.327 0.000 0.666 109 V HN 0.260 nan 8.190 nan 0.000 0.456 110 R N -0.037 120.370 120.500 -0.155 0.000 2.092 110 R HA -0.059 4.289 4.340 0.014 0.000 0.231 110 R C 2.466 178.717 176.300 -0.082 0.000 1.119 110 R CA 1.254 57.292 56.100 -0.104 0.000 0.970 110 R CB -0.387 29.866 30.300 -0.078 0.000 0.864 110 R HN 0.453 nan 8.270 nan 0.000 0.440 111 R N -0.161 120.288 120.500 -0.085 0.000 2.066 111 R HA 0.060 4.408 4.340 0.014 0.000 0.232 111 R C 0.308 176.572 176.300 -0.060 0.000 1.131 111 R CA 1.089 57.153 56.100 -0.061 0.000 0.955 111 R CB 0.098 30.367 30.300 -0.053 0.000 0.851 111 R HN 0.005 nan 8.270 nan 0.000 0.432 112 R N 0.463 120.914 120.500 -0.082 0.000 2.371 112 R HA 0.192 4.540 4.340 0.014 0.000 0.312 112 R C -2.217 174.034 176.300 -0.081 0.000 0.980 112 R CA -1.759 54.300 56.100 -0.069 0.000 0.867 112 R CB 1.729 31.994 30.300 -0.058 0.000 1.163 112 R HN -0.009 nan 8.270 nan 0.000 0.492 113 P HA -0.172 nan 4.420 nan 0.000 0.226 113 P C 0.841 178.111 177.300 -0.050 0.000 1.153 113 P CA 0.834 63.897 63.100 -0.062 0.000 0.777 113 P CB 0.322 31.995 31.700 -0.044 0.000 0.794 114 E N 0.254 120.430 120.200 -0.040 0.000 2.347 114 E HA -0.092 4.266 4.350 0.014 0.000 0.196 114 E C 1.532 178.121 176.600 -0.019 0.000 1.008 114 E CA 0.826 57.212 56.400 -0.023 0.000 0.852 114 E CB -1.003 28.689 29.700 -0.013 0.000 0.783 114 E HN 0.325 nan 8.360 nan 0.000 0.505 115 L N 0.668 121.864 121.223 -0.044 0.000 2.492 115 L HA 0.122 4.470 4.340 0.014 0.000 0.223 115 L C 1.121 177.973 176.870 -0.029 0.000 1.132 115 L CA -0.327 54.491 54.840 -0.037 0.000 0.850 115 L CB -0.089 41.893 42.059 -0.128 0.000 0.966 115 L HN 0.089 nan 8.230 nan 0.000 0.454 116 L N 1.797 122.991 121.223 -0.048 0.000 2.462 116 L HA 0.245 4.593 4.340 0.014 0.000 0.272 116 L C -1.964 174.935 176.870 0.048 0.000 1.166 116 L CA -1.244 53.577 54.840 -0.032 0.000 0.880 116 L CB 0.062 42.079 42.059 -0.070 0.000 1.142 116 L HN -0.183 nan 8.230 nan 0.000 0.473 117 P HA 0.104 nan 4.420 nan 0.000 0.270 117 P C -0.147 177.195 177.300 0.071 0.000 1.223 117 P CA -0.344 62.840 63.100 0.139 0.000 0.785 117 P CB 0.628 32.476 31.700 0.247 0.000 0.923 118 K N 1.459 121.848 120.400 -0.018 0.000 2.097 118 K HA -0.168 4.161 4.320 0.014 0.000 0.205 118 K C 1.455 177.968 176.600 -0.145 0.000 1.050 118 K CA 1.708 57.957 56.287 -0.063 0.000 0.938 118 K CB -0.375 32.084 32.500 -0.067 0.000 0.718 118 K HN 0.304 nan 8.250 nan 0.000 0.442 119 E N -0.821 119.186 120.200 -0.322 0.000 2.153 119 E HA -0.158 4.200 4.350 0.014 0.000 0.194 119 E C 1.544 177.831 176.600 -0.520 0.000 0.988 119 E CA 1.295 57.313 56.400 -0.636 0.000 0.811 119 E CB -0.266 28.487 29.700 -1.579 0.000 0.746 119 E HN 0.393 nan 8.360 nan 0.000 0.466 120 Y N -0.544 119.572 120.300 -0.306 0.000 2.352 120 Y HA -0.138 4.419 4.550 0.012 0.000 0.292 120 Y C 2.071 177.881 175.900 -0.148 0.000 1.136 120 Y CA 0.662 58.621 58.100 -0.234 0.000 1.227 120 Y CB -0.141 38.201 38.460 -0.196 0.000 0.991 120 Y HN -0.061 nan 8.280 nan 0.000 0.545 121 V N -0.513 119.420 119.914 0.031 0.000 2.407 121 V HA -0.197 3.931 4.120 0.014 0.000 0.245 121 V C 1.522 177.609 176.094 -0.011 0.000 1.041 121 V CA 1.853 64.159 62.300 0.010 0.000 1.040 121 V CB -0.475 31.342 31.823 -0.010 0.000 0.671 121 V HN 0.239 nan 8.190 nan 0.000 0.455 122 D N 0.130 120.489 120.400 -0.068 0.000 2.103 122 D HA -0.085 4.563 4.640 0.014 0.000 0.199 122 D C 1.838 178.031 176.300 -0.179 0.000 0.978 122 D CA 1.357 55.257 54.000 -0.167 0.000 0.829 122 D CB -0.273 40.349 40.800 -0.296 0.000 0.981 122 D HN 0.445 nan 8.370 nan 0.000 0.464 123 F N 0.178 120.139 119.950 0.018 0.000 2.615 123 F HA 0.050 4.583 4.527 0.011 0.000 0.297 123 F C 0.333 176.292 175.800 0.265 0.000 1.124 123 F CA 0.375 58.485 58.000 0.182 0.000 1.451 123 F CB -0.033 39.203 39.000 0.392 0.000 1.103 123 F HN -0.185 nan 8.300 nan 0.000 0.569 124 D N 0.097 120.677 120.400 0.300 0.000 2.848 124 D HA -0.234 4.414 4.640 0.014 0.000 0.245 124 D C -0.859 175.668 176.300 0.379 0.000 1.122 124 D CA 0.771 54.913 54.000 0.237 0.000 0.769 124 D CB -1.148 39.751 40.800 0.164 0.000 1.025 124 D HN 0.278 nan 8.370 nan 0.000 0.423 125 F N -1.309 118.792 119.950 0.251 0.000 2.713 125 F HA 0.636 5.168 4.527 0.009 0.000 0.311 125 F C -0.982 174.976 175.800 0.264 0.000 1.141 125 F CA -1.180 56.952 58.000 0.220 0.000 0.939 125 F CB 0.921 40.037 39.000 0.194 0.000 1.325 125 F HN -0.162 nan 8.300 nan 0.000 0.453 126 Q N 2.675 122.652 119.800 0.295 0.000 2.235 126 Q HA 0.443 4.791 4.340 0.014 0.000 0.250 126 Q C -2.552 173.537 176.000 0.149 0.000 0.909 126 Q CA -1.860 53.986 55.803 0.071 0.000 0.910 126 Q CB 1.735 30.503 28.738 0.051 0.000 1.223 126 Q HN 0.436 nan 8.270 nan 0.000 0.432 127 P HA 0.111 nan 4.420 nan 0.000 0.272 127 P C -0.486 176.864 177.300 0.084 0.000 1.223 127 P CA -0.088 62.996 63.100 -0.026 0.000 0.784 127 P CB 1.078 32.554 31.700 -0.374 0.000 0.923 128 E N 1.881 122.180 120.200 0.165 0.000 2.207 128 E HA 0.378 4.736 4.350 0.014 0.000 0.270 128 E C -2.196 174.495 176.600 0.152 0.000 0.927 128 E CA -2.169 54.310 56.400 0.132 0.000 0.799 128 E CB 0.950 30.724 29.700 0.123 0.000 1.172 128 E HN 0.377 nan 8.360 nan 0.000 0.404 129 P HA 0.100 nan 4.420 nan 0.000 0.271 129 P C -0.293 177.095 177.300 0.147 0.000 1.216 129 P CA -0.433 62.756 63.100 0.147 0.000 0.771 129 P CB 0.586 32.349 31.700 0.105 0.000 0.864 130 L N 4.034 125.366 121.223 0.181 0.000 2.326 130 L HA 0.359 4.707 4.340 0.014 0.000 0.278 130 L C 0.686 177.617 176.870 0.102 0.000 1.092 130 L CA 0.457 55.344 54.840 0.079 0.000 0.810 130 L CB 0.806 42.816 42.059 -0.082 0.000 1.153 130 L HN 0.527 nan 8.230 nan 0.000 0.439 131 T N -0.789 113.822 114.554 0.096 0.000 2.948 131 T HA 0.364 4.722 4.350 0.014 0.000 0.285 131 T C 0.640 175.419 174.700 0.132 0.000 1.019 131 T CA -0.040 62.135 62.100 0.125 0.000 1.013 131 T CB 1.179 70.129 68.868 0.137 0.000 1.117 131 T HN 0.657 nan 8.240 nan 0.000 0.533 132 D N -0.078 120.414 120.400 0.152 0.000 2.219 132 D HA -0.112 4.537 4.640 0.014 0.000 0.205 132 D C 1.425 177.765 176.300 0.066 0.000 0.970 132 D CA 0.625 54.712 54.000 0.145 0.000 0.851 132 D CB -0.495 40.406 40.800 0.169 0.000 0.943 132 D HN 0.440 nan 8.370 nan 0.000 0.488 133 F N 1.430 121.354 119.950 -0.043 0.000 2.234 133 F HA -0.076 4.459 4.527 0.013 0.000 0.299 133 F C 1.476 177.227 175.800 -0.081 0.000 1.087 133 F CA 1.177 59.127 58.000 -0.083 0.000 1.340 133 F CB 0.006 38.979 39.000 -0.044 0.000 1.031 133 F HN -0.214 nan 8.300 nan 0.000 0.500 134 D N -0.001 120.401 120.400 0.003 0.000 2.117 134 D HA -0.139 4.509 4.640 0.014 0.000 0.198 134 D C 2.551 178.773 176.300 -0.130 0.000 0.982 134 D CA 1.564 55.520 54.000 -0.074 0.000 0.828 134 D CB -0.542 40.264 40.800 0.011 0.000 0.967 134 D HN 0.229 nan 8.370 nan 0.000 0.464 135 V N 1.105 120.970 119.914 -0.082 0.000 2.332 135 V HA -0.217 3.911 4.120 0.014 0.000 0.248 135 V C 2.707 178.733 176.094 -0.113 0.000 1.055 135 V CA 1.116 63.367 62.300 -0.080 0.000 1.038 135 V CB -0.578 31.247 31.823 0.003 0.000 0.651 135 V HN 0.051 nan 8.190 nan 0.000 0.450 136 V N -0.955 118.818 119.914 -0.234 0.000 2.358 136 V HA -0.266 3.862 4.120 0.014 0.000 0.246 136 V C 2.455 178.401 176.094 -0.247 0.000 1.047 136 V CA 1.860 63.977 62.300 -0.305 0.000 1.035 136 V CB -0.614 30.881 31.823 -0.546 0.000 0.658 136 V HN 0.410 nan 8.190 nan 0.000 0.452 137 M N -0.712 118.644 119.600 -0.407 0.000 2.213 137 M HA -0.103 4.385 4.480 0.014 0.000 0.263 137 M C 2.179 178.341 176.300 -0.230 0.000 1.062 137 M CA 1.833 56.880 55.300 -0.422 0.000 1.105 137 M CB -0.704 31.558 32.600 -0.564 0.000 1.385 137 M HN 0.327 nan 8.290 nan 0.000 0.417 138 I N -1.758 118.756 120.570 -0.093 0.000 2.361 138 I HA -0.285 3.893 4.170 0.014 0.000 0.251 138 I C 2.263 178.242 176.117 -0.231 0.000 1.133 138 I CA 1.249 62.547 61.300 -0.003 0.000 1.413 138 I CB -0.341 37.712 38.000 0.088 0.000 1.073 138 I HN 0.394 nan 8.210 nan 0.000 0.424 139 W N 0.491 121.609 121.300 -0.303 0.000 2.494 139 W HA -0.040 4.628 4.660 0.013 0.000 0.286 139 W C 2.175 178.505 176.519 -0.316 0.000 1.218 139 W CA 0.803 57.984 57.345 -0.273 0.000 1.313 139 W CB -0.009 29.344 29.460 -0.178 0.000 1.105 139 W HN -0.224 nan 8.180 nan 0.000 0.561 140 V N 0.802 120.611 119.914 -0.176 0.000 2.548 140 V HA -0.102 4.026 4.120 0.014 0.000 0.249 140 V C 2.279 178.098 176.094 -0.459 0.000 1.055 140 V CA 1.939 64.056 62.300 -0.305 0.000 1.065 140 V CB -1.404 30.326 31.823 -0.155 0.000 0.681 140 V HN 0.380 nan 8.190 nan 0.000 0.462 141 G N 0.145 108.578 108.800 -0.612 0.000 2.430 141 G HA2 -0.164 3.805 3.960 0.014 0.000 0.216 141 G HA3 -0.164 3.805 3.960 0.014 0.000 0.216 141 G C 1.789 176.180 174.900 -0.848 0.000 1.146 141 G CA 1.183 45.877 45.100 -0.677 0.000 0.793 141 G HN 0.633 nan 8.290 nan 0.000 0.537 142 S N -1.402 113.624 115.700 -1.124 0.000 2.468 142 S HA 0.368 4.846 4.470 0.014 0.000 0.226 142 S C 0.906 175.294 174.600 -0.354 0.000 1.051 142 S CA 0.028 57.852 58.200 -0.627 0.000 0.943 142 S CB 0.203 63.080 63.200 -0.539 0.000 0.810 142 S HN 0.031 nan 8.310 nan 0.000 0.509 143 M N 1.705 120.928 119.600 -0.628 0.000 2.167 143 M HA 0.719 5.208 4.480 0.014 0.000 0.333 143 M C 0.568 176.368 176.300 -0.832 0.000 1.030 143 M CA -0.209 54.644 55.300 -0.745 0.000 0.963 143 M CB 0.617 32.420 32.600 -1.328 0.000 1.589 143 M HN 0.570 nan 8.290 nan 0.000 0.431 144 A N 3.985 126.552 122.820 -0.422 0.000 3.555 144 A HA -0.208 4.120 4.320 0.014 0.000 0.216 144 A C 1.058 178.540 177.584 -0.170 0.000 0.826 144 A CA 0.984 52.839 52.037 -0.302 0.000 1.969 144 A CB -1.391 17.355 19.000 -0.423 0.000 0.742 144 A HN 0.629 nan 8.150 nan 0.000 0.670 145 N N -0.932 117.652 118.700 -0.193 0.000 2.499 145 N HA 0.129 4.877 4.740 0.014 0.000 0.182 145 N C 1.448 176.883 175.510 -0.125 0.000 1.034 145 N CA 1.374 54.348 53.050 -0.127 0.000 0.882 145 N CB -0.119 38.296 38.487 -0.120 0.000 1.125 145 N HN 0.754 nan 8.380 nan 0.000 0.436 146 R N -0.907 119.490 120.500 -0.171 0.000 2.317 146 R HA 0.263 4.611 4.340 0.014 0.000 0.208 146 R C 0.156 176.105 176.300 -0.584 0.000 0.914 146 R CA 1.029 56.939 56.100 -0.317 0.000 1.060 146 R CB -0.182 29.930 30.300 -0.313 0.000 1.015 146 R HN 0.091 nan 8.270 nan 0.000 0.498 147 F N -2.062 117.808 119.950 -0.133 0.000 2.819 147 F HA 0.356 4.891 4.527 0.014 0.000 0.325 147 F C 1.345 177.086 175.800 -0.098 0.000 1.041 147 F CA -0.175 57.758 58.000 -0.111 0.000 1.184 147 F CB 0.860 39.782 39.000 -0.130 0.000 1.019 147 F HN 0.058 nan 8.300 nan 0.000 0.590 148 S N -0.930 114.794 115.700 0.040 0.000 2.754 148 S HA 0.153 4.631 4.470 0.014 0.000 0.247 148 S C 0.085 174.672 174.600 -0.023 0.000 1.031 148 S CA -0.026 58.176 58.200 0.003 0.000 1.014 148 S CB -0.145 63.048 63.200 -0.012 0.000 0.918 148 S HN 0.216 nan 8.310 nan 0.000 0.519 149 D N 1.148 121.524 120.400 -0.040 0.000 2.562 149 D HA 0.128 4.776 4.640 0.014 0.000 0.246 149 D C 0.097 176.370 176.300 -0.045 0.000 1.347 149 D CA 0.224 54.200 54.000 -0.039 0.000 0.800 149 D CB 0.682 41.457 40.800 -0.042 0.000 1.111 149 D HN 0.380 nan 8.370 nan 0.000 0.508 150 T N -0.540 113.981 114.554 -0.055 0.000 2.761 150 T HA 0.175 4.533 4.350 0.014 0.000 0.287 150 T C 0.140 174.814 174.700 -0.043 0.000 0.931 150 T CA -0.539 61.525 62.100 -0.061 0.000 1.164 150 T CB 0.458 69.282 68.868 -0.072 0.000 0.876 150 T HN -0.019 nan 8.240 nan 0.000 0.534 151 N N 2.924 121.601 118.700 -0.038 0.000 2.258 151 N HA 0.445 5.194 4.740 0.014 0.000 0.299 151 N C -1.202 174.291 175.510 -0.028 0.000 1.047 151 N CA -0.780 52.253 53.050 -0.029 0.000 0.814 151 N CB 1.981 40.456 38.487 -0.020 0.000 1.413 151 N HN 0.597 nan 8.380 nan 0.000 0.478 152 L N 3.167 124.373 121.223 -0.027 0.000 3.132 152 L HA 0.348 4.696 4.340 0.014 0.000 0.333 152 L C 0.696 177.560 176.870 -0.010 0.000 1.293 152 L CA 0.138 54.964 54.840 -0.024 0.000 0.809 152 L CB 0.347 42.382 42.059 -0.040 0.000 1.244 152 L HN 0.607 nan 8.230 nan 0.000 0.586 153 E N -1.165 119.034 120.200 -0.002 0.000 2.127 153 E HA -0.041 4.317 4.350 0.014 0.000 0.191 153 E C 1.793 178.405 176.600 0.018 0.000 0.964 153 E CA 0.889 57.297 56.400 0.013 0.000 0.832 153 E CB 0.361 30.065 29.700 0.007 0.000 0.790 153 E HN 0.312 nan 8.360 nan 0.000 0.465 154 V N 1.959 121.877 119.914 0.007 0.000 2.490 154 V HA -0.219 3.909 4.120 0.014 0.000 0.250 154 V C 2.382 178.482 176.094 0.009 0.000 1.061 154 V CA 2.507 64.809 62.300 0.004 0.000 1.064 154 V CB -0.503 31.318 31.823 -0.002 0.000 0.670 154 V HN 0.494 nan 8.190 nan 0.000 0.461 155 T N -2.110 112.453 114.554 0.015 0.000 2.942 155 T HA 0.064 4.422 4.350 0.014 0.000 0.265 155 T C 1.921 176.653 174.700 0.054 0.000 1.062 155 T CA 1.122 63.236 62.100 0.023 0.000 1.139 155 T CB -0.426 68.450 68.868 0.013 0.000 0.883 155 T HN 0.535 nan 8.240 nan 0.000 0.468 156 A N 1.177 124.043 122.820 0.076 0.000 1.968 156 A HA 0.246 4.574 4.320 0.014 0.000 0.217 156 A C 2.241 179.915 177.584 0.150 0.000 1.169 156 A CA 1.040 53.186 52.037 0.181 0.000 0.638 156 A CB -0.765 18.352 19.000 0.194 0.000 0.812 156 A HN 0.439 nan 8.150 nan 0.000 0.446 157 L N -0.468 120.779 121.223 0.040 0.000 2.109 157 L HA 0.033 4.382 4.340 0.014 0.000 0.207 157 L C 2.627 179.460 176.870 -0.062 0.000 1.086 157 L CA 1.853 56.663 54.840 -0.048 0.000 0.760 157 L CB -0.490 41.549 42.059 -0.034 0.000 0.910 157 L HN 0.315 nan 8.230 nan 0.000 0.437 158 A N -1.009 121.801 122.820 -0.015 0.000 2.015 158 A HA -0.206 4.122 4.320 0.014 0.000 0.219 158 A C 2.351 179.934 177.584 -0.002 0.000 1.163 158 A CA 1.835 53.865 52.037 -0.012 0.000 0.646 158 A CB -0.565 18.436 19.000 0.002 0.000 0.806 158 A HN 0.548 nan 8.150 nan 0.000 0.448 159 M N -1.288 118.334 119.600 0.037 0.000 2.156 159 M HA -0.057 4.431 4.480 0.014 0.000 0.264 159 M C 2.325 178.640 176.300 0.025 0.000 1.067 159 M CA 1.530 56.884 55.300 0.089 0.000 1.131 159 M CB -0.097 32.629 32.600 0.210 0.000 1.368 159 M HN 0.447 nan 8.290 nan 0.000 0.416 160 R N -0.387 120.002 120.500 -0.185 0.000 2.115 160 R HA -0.195 4.153 4.340 0.014 0.000 0.230 160 R C 2.102 178.262 176.300 -0.232 0.000 1.111 160 R CA 1.707 57.514 56.100 -0.489 0.000 0.976 160 R CB -0.089 29.550 30.300 -1.101 0.000 0.870 160 R HN 0.385 nan 8.270 nan 0.000 0.445 161 Q N -0.431 119.278 119.800 -0.152 0.000 2.119 161 Q HA -0.091 4.258 4.340 0.014 0.000 0.201 161 Q C 1.973 177.942 176.000 -0.053 0.000 0.972 161 Q CA 1.957 57.706 55.803 -0.091 0.000 0.847 161 Q CB -0.042 28.655 28.738 -0.068 0.000 0.903 161 Q HN 0.192 nan 8.270 nan 0.000 0.433 162 S N -1.137 114.545 115.700 -0.030 0.000 2.414 162 S HA 0.029 4.507 4.470 0.014 0.000 0.227 162 S C 1.645 176.251 174.600 0.009 0.000 1.022 162 S CA 0.482 58.677 58.200 -0.008 0.000 0.958 162 S CB -0.070 63.137 63.200 0.011 0.000 0.797 162 S HN 0.429 nan 8.310 nan 0.000 0.493 163 L N 0.874 122.122 121.223 0.041 0.000 2.156 163 L HA 0.074 4.423 4.340 0.014 0.000 0.208 163 L C 2.381 179.308 176.870 0.095 0.000 1.095 163 L CA 1.062 55.977 54.840 0.126 0.000 0.770 163 L CB -0.295 41.865 42.059 0.168 0.000 0.914 163 L HN 0.326 nan 8.230 nan 0.000 0.439 164 E N -0.323 119.887 120.200 0.016 0.000 2.427 164 E HA -0.182 4.176 4.350 0.014 0.000 0.196 164 E C 1.892 178.484 176.600 -0.014 0.000 1.028 164 E CA 0.361 56.763 56.400 0.003 0.000 0.864 164 E CB 0.229 29.908 29.700 -0.035 0.000 0.813 164 E HN 0.309 nan 8.360 nan 0.000 0.514 165 K N 0.591 120.972 120.400 -0.032 0.000 2.137 165 K HA -0.059 4.269 4.320 0.014 0.000 0.202 165 K C 1.875 178.421 176.600 -0.089 0.000 1.052 165 K CA 0.775 57.032 56.287 -0.050 0.000 0.961 165 K CB 0.313 32.785 32.500 -0.047 0.000 0.741 165 K HN 0.034 nan 8.250 nan 0.000 0.452 166 Q N -1.348 118.356 119.800 -0.159 0.000 2.297 166 Q HA 0.007 4.356 4.340 0.014 0.000 0.203 166 Q C 0.947 176.672 176.000 -0.458 0.000 0.931 166 Q CA 0.626 56.221 55.803 -0.348 0.000 0.885 166 Q CB 0.588 29.017 28.738 -0.515 0.000 0.991 166 Q HN 0.410 nan 8.270 nan 0.000 0.498 167 H N -1.382 117.693 119.070 0.008 0.000 3.170 167 H HA 0.304 4.868 4.556 0.014 0.000 0.264 167 H C 0.781 176.114 175.328 0.008 0.000 1.113 167 H CA 0.786 56.841 56.048 0.012 0.000 1.194 167 H CB 1.413 31.188 29.762 0.021 0.000 1.553 167 H HN 0.264 nan 8.280 nan 0.000 0.538 168 G N 2.190 111.035 108.800 0.076 0.000 2.760 168 G HA2 -0.211 3.757 3.960 0.014 0.000 0.246 168 G HA3 -0.211 3.757 3.960 0.014 0.000 0.246 168 G C -1.860 173.068 174.900 0.046 0.000 1.359 168 G CA -0.213 44.914 45.100 0.045 0.000 0.861 168 G HN 0.072 nan 8.290 nan 0.000 0.541 169 P HA 0.060 nan 4.420 nan 0.000 0.229 169 P C 1.163 178.480 177.300 0.029 0.000 1.160 169 P CA 1.287 64.397 63.100 0.017 0.000 0.777 169 P CB 0.230 31.934 31.700 0.006 0.000 0.814 170 E N 0.462 120.684 120.200 0.036 0.000 2.030 170 E HA -0.048 4.310 4.350 0.014 0.000 0.189 170 E C 2.093 178.719 176.600 0.043 0.000 0.974 170 E CA 1.020 57.442 56.400 0.036 0.000 0.807 170 E CB -0.183 29.535 29.700 0.031 0.000 0.771 170 E HN 0.173 nan 8.360 nan 0.000 0.451 171 R N 0.175 120.708 120.500 0.055 0.000 2.140 171 R HA 0.089 4.437 4.340 0.014 0.000 0.213 171 R C 2.252 178.581 176.300 0.049 0.000 1.059 171 R CA 0.942 57.066 56.100 0.041 0.000 1.000 171 R CB -0.670 29.653 30.300 0.039 0.000 0.910 171 R HN 0.216 nan 8.270 nan 0.000 0.455 172 G N 0.474 109.338 108.800 0.105 0.000 2.418 172 G HA2 -0.246 3.722 3.960 0.014 0.000 0.217 172 G HA3 -0.246 3.722 3.960 0.014 0.000 0.217 172 G C 1.376 176.344 174.900 0.113 0.000 1.158 172 G CA 0.374 45.551 45.100 0.127 0.000 0.771 172 G HN 0.209 nan 8.290 nan 0.000 0.545 173 R N 0.272 120.822 120.500 0.085 0.000 2.193 173 R HA 0.193 4.541 4.340 0.014 0.000 0.213 173 R C 2.866 179.260 176.300 0.157 0.000 1.055 173 R CA 0.721 56.891 56.100 0.117 0.000 0.995 173 R CB -0.115 30.222 30.300 0.062 0.000 0.893 173 R HN 0.359 nan 8.270 nan 0.000 0.459 174 A N 0.937 123.818 122.820 0.101 0.000 1.929 174 A HA -0.049 4.280 4.320 0.014 0.000 0.216 174 A C 2.018 179.649 177.584 0.078 0.000 1.176 174 A CA 0.861 52.943 52.037 0.076 0.000 0.628 174 A CB -0.240 18.783 19.000 0.038 0.000 0.816 174 A HN 0.159 nan 8.150 nan 0.000 0.444 175 L N -2.127 119.140 121.223 0.073 0.000 2.240 175 L HA -0.028 4.320 4.340 0.014 0.000 0.211 175 L C 2.286 179.237 176.870 0.135 0.000 1.106 175 L CA 0.715 55.591 54.840 0.060 0.000 0.793 175 L CB -0.319 41.734 42.059 -0.010 0.000 0.927 175 L HN 0.481 nan 8.230 nan 0.000 0.446 176 F N 1.134 121.104 119.950 0.033 0.000 2.259 176 F HA -0.172 4.363 4.527 0.014 0.000 0.298 176 F C 1.827 177.668 175.800 0.070 0.000 1.088 176 F CA 1.342 59.369 58.000 0.045 0.000 1.358 176 F CB -0.057 38.963 39.000 0.034 0.000 1.040 176 F HN 0.102 nan 8.300 nan 0.000 0.505 177 D N -0.148 120.315 120.400 0.105 0.000 2.347 177 D HA -0.081 4.567 4.640 0.014 0.000 0.215 177 D C 1.968 178.326 176.300 0.097 0.000 0.976 177 D CA 0.657 54.697 54.000 0.066 0.000 0.884 177 D CB -0.096 40.770 40.800 0.109 0.000 0.915 177 D HN 0.362 nan 8.370 nan 0.000 0.526 178 E N -0.351 119.897 120.200 0.079 0.000 2.216 178 E HA 0.106 4.464 4.350 0.014 0.000 0.192 178 E C 2.172 178.897 176.600 0.208 0.000 0.973 178 E CA 0.135 56.595 56.400 0.100 0.000 0.851 178 E CB 0.274 29.995 29.700 0.036 0.000 0.804 178 E HN 0.315 nan 8.360 nan 0.000 0.477 179 L N -0.254 121.031 121.223 0.103 0.000 2.102 179 L HA 0.029 4.377 4.340 0.014 0.000 0.202 179 L C 0.557 177.396 176.870 -0.051 0.000 1.076 179 L CA 0.583 55.471 54.840 0.079 0.000 0.761 179 L CB 0.135 42.193 42.059 -0.003 0.000 0.921 179 L HN -0.045 nan 8.230 nan 0.000 0.444 180 L N 0.205 121.227 121.223 -0.335 0.000 2.433 180 L HA 0.224 4.572 4.340 0.014 0.000 0.256 180 L C -0.966 175.635 176.870 -0.449 0.000 1.063 180 L CA -0.177 54.307 54.840 -0.594 0.000 0.922 180 L CB 0.440 42.051 42.059 -0.745 0.000 1.238 180 L HN 0.082 nan 8.230 nan 0.000 0.466 181 W N 1.611 122.787 121.300 -0.208 0.000 2.266 181 W HA 0.401 5.070 4.660 0.014 0.000 0.317 181 W C 1.261 177.724 176.519 -0.094 0.000 1.310 181 W CA -0.845 56.420 57.345 -0.133 0.000 1.207 181 W CB 0.411 29.820 29.460 -0.086 0.000 1.199 181 W HN 0.440 nan 8.180 nan 0.000 0.544 182 I N 2.062 122.678 120.570 0.077 0.000 2.163 182 I HA -0.231 3.947 4.170 0.014 0.000 0.243 182 I C 0.559 176.717 176.117 0.069 0.000 1.085 182 I CA 1.536 62.857 61.300 0.035 0.000 1.347 182 I CB -0.158 37.880 38.000 0.063 0.000 1.044 182 I HN 0.709 nan 8.210 nan 0.000 0.408 183 N N 0.696 119.492 118.700 0.159 0.000 2.321 183 N HA 0.114 4.862 4.740 0.014 0.000 0.299 183 N C -1.247 174.459 175.510 0.327 0.000 1.048 183 N CA -0.574 52.579 53.050 0.171 0.000 0.836 183 N CB 1.228 39.776 38.487 0.103 0.000 1.269 183 N HN 0.213 nan 8.380 nan 0.000 0.486 184 D N 0.960 121.544 120.400 0.306 0.000 2.362 184 D HA 0.006 4.654 4.640 0.014 0.000 0.238 184 D C -0.187 176.170 176.300 0.095 0.000 1.212 184 D CA 0.011 54.210 54.000 0.332 0.000 0.902 184 D CB 0.235 41.185 40.800 0.250 0.000 1.180 184 D HN 0.215 nan 8.370 nan 0.000 0.445 185 T N 0.460 114.991 114.554 -0.038 0.000 2.905 185 T HA 0.035 4.393 4.350 0.014 0.000 0.299 185 T C 1.585 176.271 174.700 -0.024 0.000 1.024 185 T CA 0.370 62.417 62.100 -0.089 0.000 1.151 185 T CB 0.539 69.321 68.868 -0.143 0.000 0.987 185 T HN 0.633 nan 8.240 nan 0.000 0.535 186 T N -0.540 113.999 114.554 -0.024 0.000 3.077 186 T HA 0.056 4.414 4.350 0.014 0.000 0.269 186 T C 0.904 175.600 174.700 -0.007 0.000 1.146 186 T CA 0.493 62.588 62.100 -0.007 0.000 1.091 186 T CB -0.027 68.835 68.868 -0.009 0.000 0.892 186 T HN 0.694 nan 8.240 nan 0.000 0.533 187 A N 2.482 125.292 122.820 -0.016 0.000 3.064 187 A HA 0.663 4.991 4.320 0.014 0.000 0.339 187 A C -2.064 175.515 177.584 -0.009 0.000 1.078 187 A CA -1.285 50.744 52.037 -0.012 0.000 0.869 187 A CB 0.461 19.450 19.000 -0.019 0.000 1.067 187 A HN 0.437 nan 8.150 nan 0.000 0.480 188 P HA 0.634 nan 4.420 nan 0.000 0.336 188 P C -0.353 176.955 177.300 0.014 0.000 1.288 188 P CA -0.242 62.867 63.100 0.015 0.000 0.766 188 P CB 0.558 32.279 31.700 0.035 0.000 1.461 189 T N -2.182 112.384 114.554 0.020 0.000 2.772 189 T HA 0.596 4.954 4.350 0.014 0.000 0.288 189 T C -0.030 174.681 174.700 0.018 0.000 0.994 189 T CA -0.505 61.605 62.100 0.016 0.000 0.951 189 T CB -0.047 68.831 68.868 0.015 0.000 0.933 189 T HN 0.589 nan 8.240 nan 0.000 0.447 190 T N 0.038 114.601 114.554 0.015 0.000 2.932 190 T HA 0.541 4.899 4.350 0.014 0.000 0.289 190 T C 1.306 176.013 174.700 0.011 0.000 1.039 190 T CA -0.827 61.282 62.100 0.015 0.000 1.024 190 T CB 1.390 70.266 68.868 0.015 0.000 1.090 190 T HN 0.250 nan 8.240 nan 0.000 0.496 191 V N 0.545 120.466 119.914 0.011 0.000 2.283 191 V HA 0.092 4.221 4.120 0.014 0.000 0.243 191 V C -1.142 174.957 176.094 0.007 0.000 1.039 191 V CA 0.671 62.976 62.300 0.008 0.000 1.016 191 V CB -2.055 29.773 31.823 0.007 0.000 0.650 191 V HN 0.776 nan 8.190 nan 0.000 0.449 192 P HA 0.431 nan 4.420 nan 0.000 0.278 192 P C -0.694 176.610 177.300 0.006 0.000 1.238 192 P CA -0.128 62.975 63.100 0.006 0.000 0.794 192 P CB 0.610 32.314 31.700 0.007 0.000 0.955 193 A N 3.620 126.443 122.820 0.005 0.000 2.451 193 A HA 0.410 4.738 4.320 0.014 0.000 0.266 193 A C -1.815 175.772 177.584 0.005 0.000 1.119 193 A CA -0.843 51.196 52.037 0.004 0.000 0.786 193 A CB -1.224 17.778 19.000 0.003 0.000 1.061 193 A HN 0.423 nan 8.150 nan 0.000 0.503 194 P HA 0.481 nan 4.420 nan 0.000 0.276 194 P C 0.452 177.754 177.300 0.003 0.000 1.230 194 P CA 1.049 64.152 63.100 0.005 0.000 0.776 194 P CB 0.845 32.548 31.700 0.005 0.000 0.888 195 A N 0.000 122.822 122.820 0.004 0.000 2.254 195 A HA 0.000 4.328 4.320 0.014 0.000 0.244 195 A CA 0.000 52.039 52.037 0.003 0.000 0.836 195 A CB 0.000 19.001 19.000 0.002 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486