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 2vcx_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.088 177.300 -0.353 0.000 1.155 2 P CA 0.000 62.914 63.100 -0.310 0.000 0.800 2 P CB 0.000 31.356 31.700 -0.573 0.000 0.726 3 N N 1.202 119.738 118.700 -0.274 0.000 2.415 3 N HA 0.204 4.941 4.740 -0.005 0.000 0.246 3 N C -1.082 174.327 175.510 -0.168 0.000 1.078 3 N CA -0.099 52.861 53.050 -0.150 0.000 0.942 3 N CB 0.243 38.683 38.487 -0.079 0.000 1.140 3 N HN 0.239 nan 8.380 nan 0.000 0.501 4 Y N 2.307 122.633 120.300 0.042 0.000 2.342 4 Y HA 0.294 4.841 4.550 -0.004 0.000 0.334 4 Y C 0.279 176.219 175.900 0.067 0.000 1.067 4 Y CA -0.606 57.540 58.100 0.077 0.000 1.128 4 Y CB 1.464 39.960 38.460 0.059 0.000 1.200 4 Y HN 0.348 nan 8.280 nan 0.000 0.464 5 K N 4.011 124.579 120.400 0.281 0.000 2.545 5 K HA 0.479 4.796 4.320 -0.005 0.000 0.252 5 K C -2.069 174.695 176.600 0.273 0.000 0.948 5 K CA -0.828 55.595 56.287 0.227 0.000 0.827 5 K CB 1.083 33.668 32.500 0.143 0.000 1.128 5 K HN 0.647 nan 8.250 nan 0.000 0.429 6 L N 3.531 124.950 121.223 0.327 0.000 2.289 6 L HA 0.466 4.803 4.340 -0.005 0.000 0.285 6 L C -1.056 175.978 176.870 0.272 0.000 1.049 6 L CA 0.450 55.471 54.840 0.300 0.000 0.804 6 L CB 1.715 43.979 42.059 0.341 0.000 1.195 6 L HN 0.620 nan 8.230 nan 0.000 0.428 7 T N 5.099 119.785 114.554 0.221 0.000 2.792 7 T HA 0.575 4.922 4.350 -0.005 0.000 0.280 7 T C -1.407 173.375 174.700 0.136 0.000 0.990 7 T CA -0.214 61.989 62.100 0.171 0.000 0.960 7 T CB 0.978 69.971 68.868 0.209 0.000 0.939 7 T HN 0.535 nan 8.240 nan 0.000 0.439 8 Y N 1.592 121.790 120.300 -0.169 0.000 2.829 8 Y HA 0.573 5.120 4.550 -0.005 0.000 0.334 8 Y C -1.568 174.129 175.900 -0.337 0.000 1.328 8 Y CA -2.113 55.824 58.100 -0.271 0.000 1.073 8 Y CB 0.758 39.164 38.460 -0.089 0.000 1.377 8 Y HN 0.557 nan 8.280 nan 0.000 0.448 9 F N 1.464 120.887 119.950 -0.878 0.000 2.426 9 F HA 0.182 4.706 4.527 -0.005 0.000 0.309 9 F C 0.846 176.490 175.800 -0.260 0.000 1.246 9 F CA -0.051 57.588 58.000 -0.601 0.000 1.229 9 F CB 0.193 38.742 39.000 -0.752 0.000 1.255 9 F HN 0.433 nan 8.300 nan 0.000 0.558 10 N N 2.805 121.542 118.700 0.062 0.000 2.605 10 N HA 0.289 5.026 4.740 -0.005 0.000 0.258 10 N C -1.138 174.412 175.510 0.067 0.000 1.156 10 N CA -0.029 53.061 53.050 0.067 0.000 1.008 10 N CB -0.405 38.104 38.487 0.036 0.000 1.354 10 N HN 0.587 nan 8.380 nan 0.000 0.509 11 M N -0.056 119.630 119.600 0.144 0.000 2.853 11 M HA 0.314 4.792 4.480 -0.005 0.000 0.273 11 M C -0.541 175.907 176.300 0.246 0.000 1.128 11 M CA -0.871 54.509 55.300 0.133 0.000 0.814 11 M CB 1.402 34.033 32.600 0.052 0.000 1.667 11 M HN -0.024 nan 8.290 nan 0.000 0.519 12 R N 1.035 121.633 120.500 0.163 0.000 2.056 12 R HA 0.230 4.567 4.340 -0.005 0.000 0.227 12 R C 1.454 177.826 176.300 0.120 0.000 1.149 12 R CA 1.913 58.105 56.100 0.154 0.000 0.937 12 R CB -0.879 29.472 30.300 0.085 0.000 0.835 12 R HN 1.025 nan 8.270 nan 0.000 0.430 13 G N 1.125 109.962 108.800 0.062 0.000 2.660 13 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.338 13 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.338 13 G C 0.599 175.429 174.900 -0.116 0.000 1.336 13 G CA 1.040 46.142 45.100 0.003 0.000 0.990 13 G HN 0.415 nan 8.290 nan 0.000 0.537 14 R N 0.766 121.138 120.500 -0.214 0.000 2.276 14 R HA 0.318 4.655 4.340 -0.005 0.000 0.203 14 R C 2.747 178.770 176.300 -0.462 0.000 1.017 14 R CA 1.018 56.954 56.100 -0.272 0.000 1.010 14 R CB -0.156 30.056 30.300 -0.145 0.000 0.900 14 R HN 0.508 nan 8.270 nan 0.000 0.469 15 A N 0.607 122.952 122.820 -0.792 0.000 2.147 15 A HA -0.045 4.272 4.320 -0.005 0.000 0.211 15 A C 1.825 179.285 177.584 -0.206 0.000 1.160 15 A CA 0.409 52.130 52.037 -0.525 0.000 0.781 15 A CB 0.088 18.734 19.000 -0.591 0.000 0.842 15 A HN 0.105 nan 8.150 nan 0.000 0.475 16 E N 0.324 120.452 120.200 -0.120 0.000 2.085 16 E HA -0.209 4.139 4.350 -0.005 0.000 0.194 16 E C 1.590 178.119 176.600 -0.119 0.000 0.994 16 E CA 1.401 57.791 56.400 -0.018 0.000 0.801 16 E CB -0.366 29.326 29.700 -0.012 0.000 0.743 16 E HN 0.492 nan 8.360 nan 0.000 0.453 17 I N 0.315 120.820 120.570 -0.108 0.000 2.194 17 I HA -0.246 3.922 4.170 -0.005 0.000 0.246 17 I C 1.937 177.993 176.117 -0.101 0.000 1.093 17 I CA 1.378 62.653 61.300 -0.041 0.000 1.355 17 I CB -0.215 37.865 38.000 0.134 0.000 1.046 17 I HN 0.221 nan 8.210 nan 0.000 0.413 18 I N 0.019 120.460 120.570 -0.214 0.000 2.252 18 I HA -0.271 3.896 4.170 -0.005 0.000 0.245 18 I C 2.560 178.431 176.117 -0.409 0.000 1.102 18 I CA 1.141 62.201 61.300 -0.401 0.000 1.385 18 I CB -0.500 37.273 38.000 -0.378 0.000 1.064 18 I HN 0.168 nan 8.210 nan 0.000 0.414 19 R N -0.313 120.042 120.500 -0.241 0.000 2.096 19 R HA -0.177 4.160 4.340 -0.005 0.000 0.235 19 R C 2.324 178.396 176.300 -0.379 0.000 1.127 19 R CA 1.411 57.303 56.100 -0.346 0.000 0.968 19 R CB -0.478 29.643 30.300 -0.298 0.000 0.861 19 R HN 0.289 nan 8.270 nan 0.000 0.440 20 Y N 0.996 121.072 120.300 -0.373 0.000 2.200 20 Y HA -0.105 4.443 4.550 -0.004 0.000 0.290 20 Y C 2.182 178.024 175.900 -0.097 0.000 1.137 20 Y CA 0.568 58.496 58.100 -0.287 0.000 1.163 20 Y CB -0.376 37.927 38.460 -0.261 0.000 0.988 20 Y HN -0.030 nan 8.280 nan 0.000 0.518 21 I N -1.683 118.940 120.570 0.089 0.000 2.202 21 I HA -0.326 3.841 4.170 -0.005 0.000 0.242 21 I C 1.999 178.077 176.117 -0.066 0.000 1.091 21 I CA 1.141 62.449 61.300 0.015 0.000 1.368 21 I CB -0.505 37.327 38.000 -0.280 0.000 1.058 21 I HN 0.020 nan 8.210 nan 0.000 0.410 22 F N 1.177 120.977 119.950 -0.250 0.000 2.065 22 F HA -0.283 4.241 4.527 -0.004 0.000 0.298 22 F C 2.644 178.378 175.800 -0.111 0.000 1.112 22 F CA 1.469 59.297 58.000 -0.285 0.000 1.212 22 F CB -1.260 37.371 39.000 -0.615 0.000 0.975 22 F HN 0.030 nan 8.300 nan 0.000 0.476 23 A N -1.082 121.775 122.820 0.063 0.000 1.883 23 A HA -0.293 4.024 4.320 -0.005 0.000 0.217 23 A C 2.166 179.808 177.584 0.097 0.000 1.186 23 A CA 1.846 53.912 52.037 0.047 0.000 0.624 23 A CB -1.615 17.348 19.000 -0.061 0.000 0.822 23 A HN 0.499 nan 8.150 nan 0.000 0.444 24 Y N 0.147 120.468 120.300 0.035 0.000 2.242 24 Y HA -0.024 4.524 4.550 -0.004 0.000 0.291 24 Y C 1.701 177.647 175.900 0.077 0.000 1.137 24 Y CA 1.694 59.855 58.100 0.103 0.000 1.181 24 Y CB -0.094 38.544 38.460 0.296 0.000 0.989 24 Y HN 0.189 nan 8.280 nan 0.000 0.527 25 L N 0.359 121.664 121.223 0.136 0.000 2.591 25 L HA 0.017 4.354 4.340 -0.005 0.000 0.228 25 L C 0.321 177.196 176.870 0.009 0.000 1.133 25 L CA 0.752 55.614 54.840 0.036 0.000 0.880 25 L CB -0.449 41.644 42.059 0.057 0.000 1.033 25 L HN 0.175 nan 8.230 nan 0.000 0.450 26 D N 1.369 121.781 120.400 0.021 0.000 2.697 26 D HA -0.236 4.402 4.640 -0.005 0.000 0.238 26 D C -0.336 176.006 176.300 0.070 0.000 1.152 26 D CA 0.631 54.651 54.000 0.032 0.000 0.666 26 D CB -0.931 39.863 40.800 -0.011 0.000 1.037 26 D HN 0.255 nan 8.370 nan 0.000 0.423 27 I N 1.533 122.180 120.570 0.127 0.000 2.362 27 I HA 0.163 4.330 4.170 -0.005 0.000 0.289 27 I C 0.631 176.822 176.117 0.125 0.000 0.994 27 I CA -1.015 60.384 61.300 0.165 0.000 1.158 27 I CB 1.433 39.585 38.000 0.253 0.000 1.315 27 I HN -0.066 nan 8.210 nan 0.000 0.451 28 Q N 6.318 126.174 119.800 0.093 0.000 2.327 28 Q HA 0.321 4.658 4.340 -0.005 0.000 0.254 28 Q C -0.994 175.009 176.000 0.006 0.000 0.952 28 Q CA 0.043 55.864 55.803 0.031 0.000 0.884 28 Q CB 1.353 30.100 28.738 0.015 0.000 1.224 28 Q HN 0.599 nan 8.270 nan 0.000 0.422 29 Y N -2.651 117.456 120.300 -0.322 0.000 2.677 29 Y HA 0.408 4.956 4.550 -0.005 0.000 0.334 29 Y C -1.103 174.674 175.900 -0.206 0.000 1.196 29 Y CA -1.354 56.519 58.100 -0.379 0.000 1.059 29 Y CB 1.116 38.928 38.460 -1.081 0.000 1.315 29 Y HN 0.576 nan 8.280 nan 0.000 0.455 30 E N 1.641 121.745 120.200 -0.160 0.000 2.167 30 E HA 0.161 4.508 4.350 -0.005 0.000 0.284 30 E C -1.281 175.277 176.600 -0.071 0.000 1.016 30 E CA -0.551 55.748 56.400 -0.169 0.000 0.817 30 E CB 0.749 30.438 29.700 -0.019 0.000 1.080 30 E HN 0.684 nan 8.360 nan 0.000 0.397 31 D N 4.032 124.312 120.400 -0.201 0.000 2.563 31 D HA -0.006 4.631 4.640 -0.005 0.000 0.222 31 D C -0.798 175.610 176.300 0.180 0.000 1.145 31 D CA -0.122 53.927 54.000 0.081 0.000 1.001 31 D CB -0.185 40.644 40.800 0.049 0.000 1.049 31 D HN 0.455 nan 8.370 nan 0.000 0.515 32 H N 3.589 122.729 119.070 0.116 0.000 2.742 32 H HA 0.313 4.866 4.556 -0.004 0.000 0.302 32 H C -0.353 175.044 175.328 0.114 0.000 1.069 32 H CA -0.389 55.716 56.048 0.095 0.000 1.446 32 H CB 0.524 30.335 29.762 0.081 0.000 1.462 32 H HN 0.233 nan 8.280 nan 0.000 0.499 33 R N 5.514 125.869 120.500 -0.242 0.000 2.562 33 R HA 0.366 4.703 4.340 -0.005 0.000 0.298 33 R C -0.213 175.863 176.300 -0.373 0.000 0.961 33 R CA -0.795 55.162 56.100 -0.239 0.000 0.881 33 R CB 1.970 32.261 30.300 -0.016 0.000 1.159 33 R HN 0.597 nan 8.270 nan 0.000 0.450 34 I N -2.182 118.193 120.570 -0.325 0.000 2.863 34 I HA 0.562 4.729 4.170 -0.005 0.000 0.311 34 I C -0.263 175.839 176.117 -0.024 0.000 1.026 34 I CA -0.980 60.213 61.300 -0.178 0.000 1.077 34 I CB 1.885 39.786 38.000 -0.166 0.000 1.262 34 I HN 0.297 nan 8.210 nan 0.000 0.461 35 E N 2.058 122.288 120.200 0.051 0.000 2.239 35 E HA 0.231 4.578 4.350 -0.005 0.000 0.261 35 E C 0.390 177.084 176.600 0.157 0.000 1.016 35 E CA -0.757 55.699 56.400 0.093 0.000 0.882 35 E CB 1.187 30.930 29.700 0.072 0.000 1.190 35 E HN 0.634 nan 8.360 nan 0.000 0.415 36 Q N 0.682 120.584 119.800 0.170 0.000 2.096 36 Q HA -0.241 4.096 4.340 -0.005 0.000 0.208 36 Q C 1.835 177.987 176.000 0.253 0.000 0.993 36 Q CA 2.118 58.067 55.803 0.243 0.000 0.862 36 Q CB -0.441 28.396 28.738 0.164 0.000 0.915 36 Q HN 0.649 nan 8.270 nan 0.000 0.416 37 A N 1.398 124.315 122.820 0.163 0.000 1.997 37 A HA -0.208 4.109 4.320 -0.005 0.000 0.221 37 A C 1.337 179.007 177.584 0.144 0.000 1.172 37 A CA 2.032 54.149 52.037 0.132 0.000 0.645 37 A CB -0.369 18.686 19.000 0.092 0.000 0.813 37 A HN 0.293 nan 8.150 nan 0.000 0.454 38 D N -2.285 118.217 120.400 0.170 0.000 2.339 38 D HA -0.003 4.634 4.640 -0.005 0.000 0.217 38 D C 1.256 177.705 176.300 0.250 0.000 1.050 38 D CA -0.199 53.903 54.000 0.171 0.000 0.856 38 D CB -0.312 40.586 40.800 0.162 0.000 0.922 38 D HN 0.795 nan 8.370 nan 0.000 0.518 39 W N 1.626 122.945 121.300 0.033 0.000 2.452 39 W HA -0.057 4.600 4.660 -0.005 0.000 0.313 39 W C -1.206 175.327 176.519 0.022 0.000 1.176 39 W CA 0.244 57.599 57.345 0.017 0.000 1.350 39 W CB -0.760 28.743 29.460 0.072 0.000 1.148 39 W HN -0.053 nan 8.180 nan 0.000 0.498 40 P HA -0.265 nan 4.420 nan 0.000 0.217 40 P C 1.420 178.598 177.300 -0.204 0.000 1.151 40 P CA 2.322 65.267 63.100 -0.258 0.000 0.849 40 P CB -0.415 31.226 31.700 -0.098 0.000 0.787 41 E N -0.463 119.685 120.200 -0.087 0.000 2.047 41 E HA -0.143 4.205 4.350 -0.005 0.000 0.191 41 E C 1.998 178.556 176.600 -0.070 0.000 0.987 41 E CA 0.975 57.341 56.400 -0.057 0.000 0.799 41 E CB -0.443 29.256 29.700 -0.001 0.000 0.752 41 E HN 0.153 nan 8.360 nan 0.000 0.449 42 I N 1.138 121.691 120.570 -0.029 0.000 2.179 42 I HA -0.274 3.893 4.170 -0.005 0.000 0.242 42 I C 2.789 178.834 176.117 -0.120 0.000 1.088 42 I CA 1.201 62.510 61.300 0.014 0.000 1.357 42 I CB -0.287 37.825 38.000 0.187 0.000 1.051 42 I HN 0.120 nan 8.210 nan 0.000 0.409 43 K N 0.658 120.795 120.400 -0.437 0.000 2.044 43 K HA -0.270 4.047 4.320 -0.005 0.000 0.210 43 K C 2.303 178.709 176.600 -0.324 0.000 1.049 43 K CA 2.050 57.931 56.287 -0.675 0.000 0.927 43 K CB -0.225 31.493 32.500 -1.305 0.000 0.713 43 K HN 0.136 nan 8.250 nan 0.000 0.443 44 S N -0.195 115.350 115.700 -0.259 0.000 2.420 44 S HA -0.136 4.331 4.470 -0.005 0.000 0.237 44 S C 1.704 176.232 174.600 -0.121 0.000 1.023 44 S CA 2.022 60.122 58.200 -0.166 0.000 0.991 44 S CB -0.511 62.611 63.200 -0.131 0.000 0.792 44 S HN 0.676 nan 8.310 nan 0.000 0.488 45 T N -0.733 113.762 114.554 -0.099 0.000 3.081 45 T HA 0.346 4.693 4.350 -0.005 0.000 0.250 45 T C 0.465 175.130 174.700 -0.058 0.000 1.100 45 T CA -0.240 61.822 62.100 -0.063 0.000 1.038 45 T CB -0.294 68.557 68.868 -0.029 0.000 0.962 45 T HN 0.277 nan 8.240 nan 0.000 0.516 46 L N 1.899 123.080 121.223 -0.070 0.000 2.275 46 L HA 0.365 4.703 4.340 -0.005 0.000 0.288 46 L C -1.431 175.362 176.870 -0.130 0.000 1.046 46 L CA -2.394 52.417 54.840 -0.048 0.000 0.805 46 L CB 1.422 43.496 42.059 0.025 0.000 1.193 46 L HN -0.105 nan 8.230 nan 0.000 0.426 47 P HA -0.180 nan 4.420 nan 0.000 0.217 47 P C 0.608 177.446 177.300 -0.769 0.000 1.151 47 P CA 1.762 64.583 63.100 -0.465 0.000 0.849 47 P CB 0.117 31.557 31.700 -0.433 0.000 0.787 48 F N -3.403 116.450 119.950 -0.162 0.000 2.729 48 F HA 0.416 4.940 4.527 -0.005 0.000 0.315 48 F C 1.532 177.330 175.800 -0.003 0.000 1.102 48 F CA 0.075 58.017 58.000 -0.097 0.000 1.204 48 F CB -0.237 38.670 39.000 -0.155 0.000 1.052 48 F HN -0.126 nan 8.300 nan 0.000 0.551 49 G N 1.596 110.447 108.800 0.086 0.000 2.296 49 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.282 49 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.282 49 G C 0.128 175.191 174.900 0.272 0.000 1.014 49 G CA 0.418 45.562 45.100 0.074 0.000 0.812 49 G HN 0.384 nan 8.290 nan 0.000 0.508 50 K N -0.557 120.058 120.400 0.358 0.000 2.435 50 K HA 0.735 5.052 4.320 -0.005 0.000 0.251 50 K C 0.338 177.168 176.600 0.384 0.000 0.954 50 K CA -0.961 55.587 56.287 0.436 0.000 0.820 50 K CB 2.170 34.866 32.500 0.328 0.000 1.292 50 K HN 0.350 nan 8.250 nan 0.000 0.436 51 I N -1.378 119.354 120.570 0.269 0.000 2.797 51 I HA 0.614 4.781 4.170 -0.005 0.000 0.307 51 I C -2.515 173.770 176.117 0.279 0.000 1.033 51 I CA -2.702 58.710 61.300 0.187 0.000 1.071 51 I CB 1.803 39.772 38.000 -0.053 0.000 1.255 51 I HN 0.385 nan 8.210 nan 0.000 0.445 52 P HA 0.432 nan 4.420 nan 0.000 0.276 52 P C -0.894 176.483 177.300 0.128 0.000 1.252 52 P CA -0.176 63.003 63.100 0.132 0.000 0.802 52 P CB 1.393 33.033 31.700 -0.099 0.000 1.035 53 I N -2.221 118.433 120.570 0.140 0.000 2.865 53 I HA 0.678 4.845 4.170 -0.005 0.000 0.302 53 I C -1.309 174.892 176.117 0.139 0.000 1.140 53 I CA -1.493 59.897 61.300 0.150 0.000 1.021 53 I CB 2.192 40.299 38.000 0.178 0.000 1.233 53 I HN 0.094 nan 8.210 nan 0.000 0.427 54 L N 2.945 124.247 121.223 0.132 0.000 2.385 54 L HA 0.574 4.912 4.340 -0.005 0.000 0.273 54 L C -1.008 175.962 176.870 0.166 0.000 0.990 54 L CA 0.105 55.048 54.840 0.171 0.000 0.821 54 L CB 2.033 44.193 42.059 0.168 0.000 1.279 54 L HN 0.700 nan 8.230 nan 0.000 0.412 55 E N 4.263 124.575 120.200 0.187 0.000 2.151 55 E HA 0.536 4.884 4.350 -0.005 0.000 0.275 55 E C -1.277 175.415 176.600 0.153 0.000 0.936 55 E CA -0.767 55.715 56.400 0.136 0.000 0.777 55 E CB 2.287 32.050 29.700 0.105 0.000 1.108 55 E HN 0.389 nan 8.360 nan 0.000 0.401 56 V N 3.502 123.470 119.914 0.090 0.000 2.325 56 V HA 0.101 4.218 4.120 -0.005 0.000 0.280 56 V C -0.480 175.582 176.094 -0.053 0.000 1.016 56 V CA -0.843 61.454 62.300 -0.005 0.000 0.818 56 V CB 0.968 32.828 31.823 0.062 0.000 1.019 56 V HN 0.758 nan 8.190 nan 0.000 0.434 57 D N 4.428 124.775 120.400 -0.088 0.000 2.689 57 D HA -0.191 4.447 4.640 -0.005 0.000 0.237 57 D C 1.396 177.681 176.300 -0.025 0.000 1.148 57 D CA 1.821 55.784 54.000 -0.062 0.000 0.656 57 D CB -1.086 39.671 40.800 -0.072 0.000 1.050 57 D HN 1.353 nan 8.370 nan 0.000 0.426 58 G N -1.506 107.289 108.800 -0.008 0.000 2.205 58 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.261 58 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.261 58 G C 0.353 175.260 174.900 0.012 0.000 0.980 58 G CA 0.411 45.514 45.100 0.004 0.000 0.632 58 G HN 0.501 nan 8.290 nan 0.000 0.533 59 L N 1.892 123.122 121.223 0.012 0.000 2.276 59 L HA 0.531 4.868 4.340 -0.005 0.000 0.286 59 L C 0.456 177.345 176.870 0.032 0.000 1.061 59 L CA -0.467 54.383 54.840 0.015 0.000 0.807 59 L CB 1.580 43.641 42.059 0.003 0.000 1.177 59 L HN 0.036 nan 8.230 nan 0.000 0.429 60 T N 4.834 119.413 114.554 0.042 0.000 2.771 60 T HA 0.578 4.925 4.350 -0.005 0.000 0.291 60 T C -0.038 174.712 174.700 0.083 0.000 0.954 60 T CA -0.324 61.817 62.100 0.069 0.000 1.045 60 T CB 0.596 69.508 68.868 0.074 0.000 0.917 60 T HN 0.279 nan 8.240 nan 0.000 0.484 61 L N 3.932 125.206 121.223 0.085 0.000 2.333 61 L HA 0.698 5.035 4.340 -0.005 0.000 0.269 61 L C 0.147 177.115 176.870 0.165 0.000 1.010 61 L CA -1.169 53.715 54.840 0.073 0.000 0.818 61 L CB 1.721 43.737 42.059 -0.072 0.000 1.306 61 L HN 0.863 nan 8.230 nan 0.000 0.430 62 H N -0.543 118.523 119.070 -0.006 0.000 2.931 62 H HA 0.582 5.136 4.556 -0.005 0.000 0.331 62 H C -1.440 173.862 175.328 -0.043 0.000 1.273 62 H CA -0.894 55.161 56.048 0.012 0.000 1.171 62 H CB 1.358 31.168 29.762 0.080 0.000 1.898 62 H HN 0.377 nan 8.280 nan 0.000 0.562 63 Q N 0.356 120.084 119.800 -0.121 0.000 2.584 63 Q HA -0.157 4.181 4.340 -0.005 0.000 0.235 63 Q C 1.043 176.958 176.000 -0.142 0.000 1.360 63 Q CA 0.713 56.411 55.803 -0.175 0.000 0.626 63 Q CB -0.957 27.573 28.738 -0.348 0.000 0.753 63 Q HN 1.097 nan 8.270 nan 0.000 0.316 64 S N 1.807 117.448 115.700 -0.097 0.000 2.374 64 S HA -0.172 4.296 4.470 -0.005 0.000 0.227 64 S C 1.670 176.171 174.600 -0.166 0.000 1.037 64 S CA 1.653 59.773 58.200 -0.133 0.000 1.024 64 S CB -0.065 63.062 63.200 -0.122 0.000 0.861 64 S HN 0.620 nan 8.310 nan 0.000 0.456 65 L N 1.061 122.209 121.223 -0.125 0.000 2.179 65 L HA 0.141 4.479 4.340 -0.005 0.000 0.208 65 L C 3.181 179.977 176.870 -0.123 0.000 1.096 65 L CA 0.841 55.635 54.840 -0.077 0.000 0.779 65 L CB -0.892 41.169 42.059 0.003 0.000 0.922 65 L HN 0.459 nan 8.230 nan 0.000 0.443 66 A N 0.724 123.457 122.820 -0.144 0.000 1.902 66 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 66 A C 2.208 179.683 177.584 -0.183 0.000 1.181 66 A CA 1.446 53.388 52.037 -0.159 0.000 0.623 66 A CB -0.517 18.355 19.000 -0.213 0.000 0.818 66 A HN 0.327 nan 8.150 nan 0.000 0.443 67 I N -0.420 120.024 120.570 -0.210 0.000 2.233 67 I HA -0.211 3.956 4.170 -0.005 0.000 0.243 67 I C 2.989 178.924 176.117 -0.304 0.000 1.093 67 I CA 0.928 62.109 61.300 -0.198 0.000 1.380 67 I CB -0.390 37.497 38.000 -0.188 0.000 1.067 67 I HN 0.331 nan 8.210 nan 0.000 0.413 68 A N 0.900 123.437 122.820 -0.472 0.000 1.892 68 A HA -0.286 4.031 4.320 -0.005 0.000 0.218 68 A C 2.440 179.398 177.584 -1.042 0.000 1.188 68 A CA 2.119 53.676 52.037 -0.800 0.000 0.631 68 A CB -0.748 17.698 19.000 -0.923 0.000 0.822 68 A HN 0.364 nan 8.150 nan 0.000 0.447 69 R N -2.021 117.948 120.500 -0.886 0.000 2.081 69 R HA -0.198 4.139 4.340 -0.005 0.000 0.235 69 R C 2.104 178.193 176.300 -0.351 0.000 1.131 69 R CA 1.916 57.644 56.100 -0.620 0.000 0.960 69 R CB -0.526 29.672 30.300 -0.171 0.000 0.856 69 R HN 0.647 nan 8.270 nan 0.000 0.436 70 Y N 1.060 121.147 120.300 -0.354 0.000 2.165 70 Y HA -0.188 4.359 4.550 -0.005 0.000 0.286 70 Y C 1.694 177.436 175.900 -0.263 0.000 1.155 70 Y CA 1.753 59.708 58.100 -0.241 0.000 1.164 70 Y CB -0.248 38.101 38.460 -0.186 0.000 0.978 70 Y HN 0.047 nan 8.280 nan 0.000 0.513 71 L N -0.235 120.709 121.223 -0.465 0.000 2.217 71 L HA -0.138 4.199 4.340 -0.005 0.000 0.211 71 L C 2.393 178.970 176.870 -0.488 0.000 1.107 71 L CA 1.674 56.167 54.840 -0.579 0.000 0.783 71 L CB -0.845 40.818 42.059 -0.659 0.000 0.919 71 L HN 0.387 nan 8.230 nan 0.000 0.442 72 T N -3.468 110.785 114.554 -0.502 0.000 3.113 72 T HA -0.036 4.312 4.350 -0.005 0.000 0.256 72 T C 0.884 175.428 174.700 -0.259 0.000 1.131 72 T CA -0.262 61.605 62.100 -0.389 0.000 1.074 72 T CB -0.130 68.430 68.868 -0.513 0.000 0.944 72 T HN -0.074 nan 8.240 nan 0.000 0.516 73 K N 2.449 122.686 120.400 -0.272 0.000 2.491 73 K HA 0.010 4.327 4.320 -0.005 0.000 0.279 73 K C 0.319 176.835 176.600 -0.140 0.000 1.026 73 K CA 0.489 56.667 56.287 -0.182 0.000 1.070 73 K CB -0.244 32.135 32.500 -0.201 0.000 0.887 73 K HN 0.211 nan 8.250 nan 0.000 0.481 74 N N 0.767 119.415 118.700 -0.088 0.000 2.878 74 N HA -0.183 4.554 4.740 -0.005 0.000 0.247 74 N C -0.766 174.711 175.510 -0.054 0.000 1.021 74 N CA 1.595 54.608 53.050 -0.062 0.000 0.873 74 N CB -1.880 36.571 38.487 -0.061 0.000 1.128 74 N HN 0.819 nan 8.380 nan 0.000 0.571 75 T N -4.083 110.434 114.554 -0.062 0.000 2.942 75 T HA 0.532 4.879 4.350 -0.005 0.000 0.289 75 T C 0.749 175.430 174.700 -0.031 0.000 1.044 75 T CA -0.587 61.489 62.100 -0.040 0.000 1.023 75 T CB 2.062 70.904 68.868 -0.043 0.000 1.123 75 T HN -0.241 nan 8.240 nan 0.000 0.512 76 D N 0.175 120.568 120.400 -0.012 0.000 2.219 76 D HA 0.027 4.665 4.640 -0.005 0.000 0.205 76 D C 1.927 178.184 176.300 -0.072 0.000 0.970 76 D CA 0.588 54.572 54.000 -0.027 0.000 0.851 76 D CB -0.203 40.590 40.800 -0.011 0.000 0.943 76 D HN 0.460 nan 8.370 nan 0.000 0.488 77 L N 0.227 121.396 121.223 -0.089 0.000 2.261 77 L HA -0.157 4.180 4.340 -0.005 0.000 0.216 77 L C 2.141 178.995 176.870 -0.026 0.000 1.114 77 L CA 0.813 55.542 54.840 -0.185 0.000 0.777 77 L CB -0.220 41.691 42.059 -0.247 0.000 0.910 77 L HN 0.038 nan 8.230 nan 0.000 0.440 78 A N -0.558 122.269 122.820 0.012 0.000 2.014 78 A HA 0.290 4.608 4.320 -0.005 0.000 0.218 78 A C 1.136 178.770 177.584 0.083 0.000 1.163 78 A CA 1.009 53.117 52.037 0.118 0.000 0.652 78 A CB -0.227 18.787 19.000 0.024 0.000 0.808 78 A HN 0.473 nan 8.150 nan 0.000 0.449 79 G N -1.712 107.091 108.800 0.005 0.000 2.697 79 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.684 79 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.684 79 G C -0.140 174.755 174.900 -0.009 0.000 1.274 79 G CA -0.094 45.001 45.100 -0.009 0.000 0.806 79 G HN 0.217 nan 8.290 nan 0.000 0.644 80 N N -0.845 117.851 118.700 -0.007 0.000 2.354 80 N HA 0.133 4.871 4.740 -0.005 0.000 0.179 80 N C 1.371 176.880 175.510 -0.001 0.000 1.021 80 N CA 1.394 54.442 53.050 -0.004 0.000 0.887 80 N CB 0.253 38.741 38.487 0.002 0.000 0.974 80 N HN 0.923 nan 8.380 nan 0.000 0.437 81 T N -2.580 111.974 114.554 0.000 0.000 2.907 81 T HA 0.353 4.700 4.350 -0.005 0.000 0.290 81 T C 0.457 175.146 174.700 -0.019 0.000 1.066 81 T CA -0.768 61.329 62.100 -0.006 0.000 1.012 81 T CB 1.870 70.738 68.868 -0.000 0.000 1.184 81 T HN -0.214 nan 8.240 nan 0.000 0.522 82 E N 0.116 120.300 120.200 -0.027 0.000 2.110 82 E HA -0.050 4.297 4.350 -0.005 0.000 0.193 82 E C 1.812 178.365 176.600 -0.079 0.000 0.988 82 E CA 1.120 57.496 56.400 -0.041 0.000 0.804 82 E CB -0.365 29.314 29.700 -0.035 0.000 0.745 82 E HN 0.641 nan 8.360 nan 0.000 0.458 83 M N 0.879 120.425 119.600 -0.090 0.000 2.086 83 M HA -0.144 4.333 4.480 -0.005 0.000 0.261 83 M C 1.579 177.711 176.300 -0.279 0.000 1.067 83 M CA 1.737 56.926 55.300 -0.185 0.000 1.116 83 M CB -0.009 32.529 32.600 -0.105 0.000 1.348 83 M HN 0.012 nan 8.290 nan 0.000 0.407 84 E N -0.673 119.482 120.200 -0.074 0.000 2.106 84 E HA -0.239 4.108 4.350 -0.005 0.000 0.192 84 E C 2.069 178.660 176.600 -0.016 0.000 0.984 84 E CA 1.412 57.834 56.400 0.036 0.000 0.806 84 E CB -0.236 29.503 29.700 0.066 0.000 0.750 84 E HN 0.675 nan 8.360 nan 0.000 0.458 85 Q N -0.005 119.770 119.800 -0.041 0.000 2.170 85 Q HA -0.179 4.158 4.340 -0.005 0.000 0.203 85 Q C 2.352 178.317 176.000 -0.059 0.000 0.976 85 Q CA 1.221 57.010 55.803 -0.025 0.000 0.858 85 Q CB -0.267 28.468 28.738 -0.005 0.000 0.907 85 Q HN 0.318 nan 8.270 nan 0.000 0.433 86 C N 0.267 119.486 119.300 -0.135 0.000 2.466 86 C HA -0.122 4.335 4.460 -0.005 0.000 0.278 86 C C 2.446 177.360 174.990 -0.126 0.000 1.288 86 C CA 0.570 59.493 59.018 -0.158 0.000 1.722 86 C CB -0.800 26.799 27.740 -0.234 0.000 2.017 86 C HN 0.537 nan 8.230 nan 0.000 0.488 87 H N 0.008 119.062 119.070 -0.026 0.000 2.357 87 H HA -0.047 4.506 4.556 -0.005 0.000 0.301 87 H C 2.417 177.688 175.328 -0.096 0.000 1.082 87 H CA 1.918 57.950 56.048 -0.026 0.000 1.342 87 H CB -0.920 28.877 29.762 0.058 0.000 1.389 87 H HN 0.395 nan 8.280 nan 0.000 0.511 88 V N 1.592 121.502 119.914 -0.006 0.000 2.255 88 V HA -0.243 3.874 4.120 -0.005 0.000 0.247 88 V C 2.074 177.986 176.094 -0.304 0.000 1.051 88 V CA 2.146 64.329 62.300 -0.195 0.000 1.018 88 V CB -0.386 31.297 31.823 -0.234 0.000 0.641 88 V HN 0.325 nan 8.190 nan 0.000 0.445 89 D N 0.176 120.462 120.400 -0.190 0.000 2.149 89 D HA -0.137 4.500 4.640 -0.005 0.000 0.198 89 D C 2.168 178.382 176.300 -0.143 0.000 0.990 89 D CA 1.649 55.553 54.000 -0.159 0.000 0.839 89 D CB -0.339 40.431 40.800 -0.050 0.000 0.948 89 D HN 0.462 nan 8.370 nan 0.000 0.460 90 A N 0.827 123.585 122.820 -0.104 0.000 1.873 90 A HA -0.124 4.193 4.320 -0.005 0.000 0.215 90 A C 2.158 179.667 177.584 -0.125 0.000 1.186 90 A CA 0.740 52.725 52.037 -0.086 0.000 0.616 90 A CB -0.420 18.552 19.000 -0.046 0.000 0.823 90 A HN 0.096 nan 8.150 nan 0.000 0.442 91 I N 0.025 120.492 120.570 -0.172 0.000 2.179 91 I HA -0.181 3.986 4.170 -0.005 0.000 0.242 91 I C 2.555 178.615 176.117 -0.096 0.000 1.088 91 I CA 1.129 62.320 61.300 -0.181 0.000 1.357 91 I CB -1.406 36.477 38.000 -0.195 0.000 1.051 91 I HN 0.126 nan 8.210 nan 0.000 0.409 92 V N 1.200 121.007 119.914 -0.179 0.000 2.255 92 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 92 V C 2.225 178.321 176.094 0.002 0.000 1.051 92 V CA 2.113 64.317 62.300 -0.160 0.000 1.018 92 V CB -0.655 30.813 31.823 -0.592 0.000 0.641 92 V HN 0.322 nan 8.190 nan 0.000 0.445 93 D N -0.497 119.879 120.400 -0.039 0.000 2.144 93 D HA -0.124 4.514 4.640 -0.005 0.000 0.199 93 D C 2.291 178.634 176.300 0.071 0.000 0.984 93 D CA 1.640 55.655 54.000 0.025 0.000 0.834 93 D CB -0.378 40.420 40.800 -0.003 0.000 0.955 93 D HN 0.388 nan 8.370 nan 0.000 0.465 94 T N 0.897 115.474 114.554 0.038 0.000 2.746 94 T HA -0.120 4.228 4.350 -0.005 0.000 0.267 94 T C 1.829 176.610 174.700 0.136 0.000 1.039 94 T CA 0.562 62.691 62.100 0.048 0.000 1.142 94 T CB -0.119 68.726 68.868 -0.037 0.000 0.866 94 T HN 0.010 nan 8.240 nan 0.000 0.444 95 L N 1.157 122.484 121.223 0.174 0.000 2.027 95 L HA -0.005 4.332 4.340 -0.005 0.000 0.206 95 L C 2.301 179.352 176.870 0.302 0.000 1.074 95 L CA 1.643 56.634 54.840 0.252 0.000 0.745 95 L CB -1.070 41.143 42.059 0.256 0.000 0.898 95 L HN 0.190 nan 8.230 nan 0.000 0.433 96 D N -0.756 119.860 120.400 0.361 0.000 2.117 96 D HA -0.195 4.442 4.640 -0.005 0.000 0.197 96 D C 1.705 178.147 176.300 0.236 0.000 0.987 96 D CA 1.048 55.248 54.000 0.333 0.000 0.829 96 D CB 0.101 41.071 40.800 0.283 0.000 0.961 96 D HN 0.229 nan 8.370 nan 0.000 0.460 97 D N -0.657 119.862 120.400 0.199 0.000 2.116 97 D HA -0.201 4.436 4.640 -0.005 0.000 0.193 97 D C 1.765 178.195 176.300 0.216 0.000 0.998 97 D CA 0.710 54.812 54.000 0.170 0.000 0.836 97 D CB -0.525 40.357 40.800 0.137 0.000 0.951 97 D HN 0.258 nan 8.370 nan 0.000 0.449 98 F N 0.934 120.954 119.950 0.117 0.000 2.146 98 F HA -0.148 4.376 4.527 -0.006 0.000 0.298 98 F C 2.179 178.126 175.800 0.246 0.000 1.096 98 F CA 1.083 59.164 58.000 0.135 0.000 1.275 98 F CB -0.191 38.893 39.000 0.139 0.000 1.008 98 F HN -0.163 nan 8.300 nan 0.000 0.480 99 M N -0.516 119.185 119.600 0.169 0.000 2.279 99 M HA -0.132 4.345 4.480 -0.005 0.000 0.264 99 M C 2.183 178.687 176.300 0.339 0.000 1.062 99 M CA 1.099 56.528 55.300 0.214 0.000 1.099 99 M CB -1.702 31.026 32.600 0.212 0.000 1.394 99 M HN 0.060 nan 8.290 nan 0.000 0.426 100 S N -0.319 115.515 115.700 0.222 0.000 2.515 100 S HA -0.075 4.392 4.470 -0.005 0.000 0.231 100 S C 2.001 176.629 174.600 0.046 0.000 0.987 100 S CA 0.445 58.764 58.200 0.198 0.000 0.936 100 S CB -0.364 62.929 63.200 0.155 0.000 0.766 100 S HN 0.510 nan 8.310 nan 0.000 0.528 101 C N 0.723 119.955 119.300 -0.114 0.000 2.446 101 C HA 0.176 4.633 4.460 -0.005 0.000 0.279 101 C C 0.876 175.533 174.990 -0.554 0.000 1.366 101 C CA -0.453 58.367 59.018 -0.329 0.000 1.763 101 C CB -1.282 26.173 27.740 -0.475 0.000 1.929 101 C HN 0.431 nan 8.230 nan 0.000 0.509 102 F N 2.752 122.278 119.950 -0.707 0.000 2.495 102 F HA 0.211 4.737 4.527 -0.003 0.000 0.365 102 F C -1.485 173.766 175.800 -0.915 0.000 1.090 102 F CA -1.863 55.425 58.000 -1.186 0.000 1.235 102 F CB 0.152 37.902 39.000 -2.084 0.000 1.119 102 F HN 0.067 nan 8.300 nan 0.000 0.562 103 P HA -0.004 nan 4.420 nan 0.000 0.237 103 P C 0.108 177.429 177.300 0.036 0.000 1.788 103 P CA -0.013 63.015 63.100 -0.119 0.000 1.061 103 P CB -0.380 31.299 31.700 -0.036 0.000 1.967 104 W N 2.068 123.477 121.300 0.182 0.000 2.364 104 W HA -0.085 4.573 4.660 -0.003 0.000 0.281 104 W C 2.095 178.672 176.519 0.096 0.000 1.219 104 W CA 0.899 58.349 57.345 0.175 0.000 1.220 104 W CB -0.739 28.790 29.460 0.114 0.000 1.127 104 W HN 0.259 nan 8.180 nan 0.000 0.556 105 A N -0.277 122.704 122.820 0.268 0.000 2.348 105 A HA 0.112 4.429 4.320 -0.005 0.000 0.224 105 A C 0.462 178.108 177.584 0.103 0.000 1.227 105 A CA -0.151 51.982 52.037 0.161 0.000 0.885 105 A CB -0.387 18.704 19.000 0.152 0.000 0.933 105 A HN 0.030 nan 8.150 nan 0.000 0.506 106 E N 1.148 121.404 120.200 0.094 0.000 2.480 106 E HA 0.033 4.381 4.350 -0.005 0.000 0.258 106 E C 0.716 177.338 176.600 0.037 0.000 0.984 106 E CA 0.648 57.081 56.400 0.055 0.000 0.930 106 E CB 0.381 30.107 29.700 0.044 0.000 0.936 106 E HN 0.360 nan 8.360 nan 0.000 0.466 107 K N 3.205 123.623 120.400 0.031 0.000 2.314 107 K HA 0.063 4.381 4.320 -0.005 0.000 0.198 107 K C -0.069 176.538 176.600 0.011 0.000 1.045 107 K CA 0.272 56.572 56.287 0.021 0.000 0.988 107 K CB 0.318 32.833 32.500 0.025 0.000 0.783 107 K HN 0.259 nan 8.250 nan 0.000 0.484 108 K N 2.404 122.810 120.400 0.010 0.000 2.262 108 K HA 0.071 4.389 4.320 -0.005 0.000 0.288 108 K C 0.670 177.267 176.600 -0.005 0.000 1.090 108 K CA 0.266 56.556 56.287 0.004 0.000 0.918 108 K CB 0.943 33.447 32.500 0.006 0.000 1.139 108 K HN 0.173 nan 8.250 nan 0.000 0.462 109 Q N 1.189 120.983 119.800 -0.011 0.000 2.152 109 Q HA -0.237 4.100 4.340 -0.005 0.000 0.206 109 Q C 1.167 177.152 176.000 -0.025 0.000 0.985 109 Q CA 2.120 57.908 55.803 -0.025 0.000 0.863 109 Q CB 0.097 28.822 28.738 -0.021 0.000 0.904 109 Q HN 0.611 nan 8.270 nan 0.000 0.422 110 D N 0.087 120.480 120.400 -0.011 0.000 2.117 110 D HA -0.122 4.515 4.640 -0.005 0.000 0.198 110 D C 1.926 178.225 176.300 -0.001 0.000 0.982 110 D CA 1.003 55.000 54.000 -0.005 0.000 0.828 110 D CB -0.672 40.128 40.800 0.000 0.000 0.967 110 D HN 0.105 nan 8.370 nan 0.000 0.464 111 V N 0.870 120.785 119.914 0.000 0.000 2.343 111 V HA -0.241 3.876 4.120 -0.005 0.000 0.247 111 V C 2.738 178.840 176.094 0.014 0.000 1.051 111 V CA 1.935 64.238 62.300 0.005 0.000 1.036 111 V CB -0.723 31.103 31.823 0.004 0.000 0.654 111 V HN 0.212 nan 8.190 nan 0.000 0.451 112 K N 0.007 120.407 120.400 0.001 0.000 2.032 112 K HA -0.275 4.042 4.320 -0.005 0.000 0.209 112 K C 2.300 178.896 176.600 -0.006 0.000 1.048 112 K CA 2.137 58.423 56.287 -0.002 0.000 0.927 112 K CB -0.194 32.250 32.500 -0.093 0.000 0.712 112 K HN 0.593 nan 8.250 nan 0.000 0.441 113 E N 0.464 120.632 120.200 -0.054 0.000 2.038 113 E HA -0.278 4.070 4.350 -0.005 0.000 0.195 113 E C 2.037 178.675 176.600 0.065 0.000 1.000 113 E CA 1.680 58.066 56.400 -0.022 0.000 0.803 113 E CB 0.031 29.722 29.700 -0.014 0.000 0.750 113 E HN 0.388 nan 8.360 nan 0.000 0.448 114 Q N -0.276 119.552 119.800 0.048 0.000 2.084 114 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 114 Q C 2.311 178.344 176.000 0.055 0.000 0.978 114 Q CA 1.926 57.759 55.803 0.050 0.000 0.844 114 Q CB -0.105 28.650 28.738 0.029 0.000 0.898 114 Q HN 0.405 nan 8.270 nan 0.000 0.426 115 M N -0.749 118.881 119.600 0.050 0.000 2.132 115 M HA -0.126 4.351 4.480 -0.005 0.000 0.263 115 M C 1.698 177.961 176.300 -0.061 0.000 1.065 115 M CA 1.275 56.563 55.300 -0.021 0.000 1.122 115 M CB -0.202 32.363 32.600 -0.059 0.000 1.365 115 M HN 0.140 nan 8.290 nan 0.000 0.411 116 F N 1.158 121.007 119.950 -0.168 0.000 2.095 116 F HA -0.260 4.264 4.527 -0.005 0.000 0.298 116 F C 2.357 178.143 175.800 -0.023 0.000 1.104 116 F CA 1.988 59.919 58.000 -0.115 0.000 1.232 116 F CB -0.959 37.967 39.000 -0.124 0.000 0.987 116 F HN 0.267 nan 8.300 nan 0.000 0.475 117 N N 0.417 119.231 118.700 0.189 0.000 2.069 117 N HA -0.248 4.489 4.740 -0.005 0.000 0.191 117 N C 1.849 177.405 175.510 0.076 0.000 1.031 117 N CA 1.872 54.996 53.050 0.123 0.000 0.852 117 N CB -0.396 38.149 38.487 0.096 0.000 1.018 117 N HN 0.467 nan 8.380 nan 0.000 0.423 118 E N -0.160 120.082 120.200 0.071 0.000 2.058 118 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 118 E C 2.033 178.697 176.600 0.107 0.000 0.997 118 E CA 1.180 57.659 56.400 0.132 0.000 0.801 118 E CB -0.202 29.540 29.700 0.069 0.000 0.746 118 E HN 0.436 nan 8.360 nan 0.000 0.450 119 L N 0.418 121.600 121.223 -0.069 0.000 2.083 119 L HA -0.171 4.166 4.340 -0.005 0.000 0.209 119 L C 2.481 179.422 176.870 0.119 0.000 1.083 119 L CA 0.763 55.526 54.840 -0.128 0.000 0.752 119 L CB -0.224 41.354 42.059 -0.802 0.000 0.899 119 L HN 0.258 nan 8.230 nan 0.000 0.433 120 L N -1.388 119.912 121.223 0.129 0.000 2.341 120 L HA -0.061 4.276 4.340 -0.005 0.000 0.214 120 L C 2.296 179.194 176.870 0.046 0.000 1.115 120 L CA 0.693 55.648 54.840 0.192 0.000 0.820 120 L CB -0.417 41.777 42.059 0.225 0.000 0.944 120 L HN 0.185 nan 8.230 nan 0.000 0.452 121 T N -1.852 112.664 114.554 -0.064 0.000 2.976 121 T HA -0.012 4.335 4.350 -0.005 0.000 0.257 121 T C 1.310 175.689 174.700 -0.534 0.000 1.051 121 T CA 1.057 62.964 62.100 -0.322 0.000 1.141 121 T CB 0.029 68.615 68.868 -0.470 0.000 0.881 121 T HN 0.198 nan 8.240 nan 0.000 0.461 122 Y N 1.038 121.280 120.300 -0.096 0.000 2.439 122 Y HA 0.257 4.806 4.550 -0.000 0.000 0.281 122 Y C 2.380 178.072 175.900 -0.347 0.000 1.145 122 Y CA -0.019 57.947 58.100 -0.224 0.000 1.252 122 Y CB -0.242 38.155 38.460 -0.106 0.000 1.271 122 Y HN 0.020 nan 8.280 nan 0.000 0.516 123 N N 0.801 119.530 118.700 0.048 0.000 2.084 123 N HA -0.153 4.584 4.740 -0.005 0.000 0.190 123 N C 1.866 177.250 175.510 -0.210 0.000 1.030 123 N CA 1.531 54.587 53.050 0.010 0.000 0.849 123 N CB -0.599 38.038 38.487 0.251 0.000 1.012 123 N HN 0.365 nan 8.380 nan 0.000 0.423 124 A N 1.282 124.057 122.820 -0.075 0.000 1.865 124 A HA -0.062 4.255 4.320 -0.005 0.000 0.217 124 A C -0.163 177.339 177.584 -0.136 0.000 1.191 124 A CA 1.435 53.386 52.037 -0.144 0.000 0.623 124 A CB -1.587 17.554 19.000 0.236 0.000 0.826 124 A HN 0.216 nan 8.150 nan 0.000 0.444 125 P HA -0.133 nan 4.420 nan 0.000 0.218 125 P C 0.845 178.143 177.300 -0.002 0.000 1.148 125 P CA 1.516 64.598 63.100 -0.030 0.000 0.822 125 P CB -0.253 31.412 31.700 -0.058 0.000 0.784 126 H N -1.405 117.633 119.070 -0.053 0.000 2.326 126 H HA -0.095 4.458 4.556 -0.006 0.000 0.301 126 H C 1.893 177.141 175.328 -0.134 0.000 1.081 126 H CA 0.612 56.620 56.048 -0.066 0.000 1.334 126 H CB -0.582 29.150 29.762 -0.050 0.000 1.385 126 H HN 0.005 nan 8.280 nan 0.000 0.504 127 L N 0.415 121.571 121.223 -0.111 0.000 2.083 127 L HA -0.175 4.162 4.340 -0.005 0.000 0.209 127 L C 1.902 178.646 176.870 -0.211 0.000 1.083 127 L CA 1.395 56.104 54.840 -0.219 0.000 0.752 127 L CB -0.339 41.450 42.059 -0.451 0.000 0.899 127 L HN 0.249 nan 8.230 nan 0.000 0.433 128 M N -1.048 118.421 119.600 -0.218 0.000 2.175 128 M HA -0.180 4.297 4.480 -0.005 0.000 0.264 128 M C 2.231 178.268 176.300 -0.439 0.000 1.063 128 M CA 1.503 56.575 55.300 -0.380 0.000 1.119 128 M CB -1.263 31.055 32.600 -0.470 0.000 1.377 128 M HN 0.421 nan 8.290 nan 0.000 0.415 129 Q N 0.058 119.756 119.800 -0.171 0.000 2.084 129 Q HA -0.184 4.154 4.340 -0.005 0.000 0.202 129 Q C 1.630 177.596 176.000 -0.056 0.000 0.978 129 Q CA 1.295 57.091 55.803 -0.012 0.000 0.844 129 Q CB -0.126 28.670 28.738 0.095 0.000 0.898 129 Q HN 0.488 nan 8.270 nan 0.000 0.426 130 D N 0.472 120.822 120.400 -0.083 0.000 2.084 130 D HA -0.131 4.506 4.640 -0.005 0.000 0.194 130 D C 1.842 178.086 176.300 -0.094 0.000 0.990 130 D CA 0.788 54.742 54.000 -0.076 0.000 0.826 130 D CB -0.139 40.604 40.800 -0.094 0.000 0.971 130 D HN 0.071 nan 8.370 nan 0.000 0.453 131 L N 1.219 122.327 121.223 -0.192 0.000 2.042 131 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 131 L C 1.960 178.705 176.870 -0.208 0.000 1.076 131 L CA 1.556 56.242 54.840 -0.258 0.000 0.749 131 L CB -0.936 40.833 42.059 -0.483 0.000 0.893 131 L HN 0.031 nan 8.230 nan 0.000 0.432 132 D N -1.047 119.225 120.400 -0.214 0.000 2.097 132 D HA -0.157 4.481 4.640 -0.005 0.000 0.197 132 D C 2.044 178.312 176.300 -0.052 0.000 0.984 132 D CA 1.847 55.773 54.000 -0.125 0.000 0.826 132 D CB 0.245 41.026 40.800 -0.032 0.000 0.973 132 D HN 0.444 nan 8.370 nan 0.000 0.460 133 T N -2.023 112.516 114.554 -0.025 0.000 2.867 133 T HA -0.184 4.163 4.350 -0.005 0.000 0.268 133 T C 2.118 176.803 174.700 -0.026 0.000 1.057 133 T CA 0.865 62.954 62.100 -0.018 0.000 1.136 133 T CB -0.871 67.994 68.868 -0.005 0.000 0.874 133 T HN 0.188 nan 8.240 nan 0.000 0.466 134 Y N 1.420 121.649 120.300 -0.119 0.000 2.242 134 Y HA 0.106 4.653 4.550 -0.005 0.000 0.291 134 Y C 2.119 177.943 175.900 -0.126 0.000 1.137 134 Y CA 0.954 58.978 58.100 -0.127 0.000 1.181 134 Y CB -0.354 38.020 38.460 -0.145 0.000 0.989 134 Y HN 0.231 nan 8.280 nan 0.000 0.527 135 L N -0.025 121.155 121.223 -0.071 0.000 2.072 135 L HA 0.197 4.534 4.340 -0.005 0.000 0.205 135 L C 1.626 178.406 176.870 -0.151 0.000 1.079 135 L CA 1.639 56.407 54.840 -0.120 0.000 0.752 135 L CB -1.100 40.901 42.059 -0.096 0.000 0.906 135 L HN 0.482 nan 8.230 nan 0.000 0.436 136 G N -0.849 107.880 108.800 -0.119 0.000 2.566 136 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.280 136 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.280 136 G C 0.720 175.570 174.900 -0.082 0.000 1.225 136 G CA 0.006 45.046 45.100 -0.099 0.000 0.966 136 G HN 0.919 nan 8.290 nan 0.000 0.560 137 G N 0.075 108.828 108.800 -0.078 0.000 3.371 137 G HA2 0.447 4.405 3.960 -0.005 0.000 0.248 137 G HA3 0.447 4.405 3.960 -0.005 0.000 0.248 137 G C 0.817 175.666 174.900 -0.085 0.000 1.161 137 G CA 0.603 45.661 45.100 -0.071 0.000 0.796 137 G HN 0.679 nan 8.290 nan 0.000 0.539 138 R N -0.217 120.224 120.500 -0.098 0.000 2.649 138 R HA 0.249 4.586 4.340 -0.005 0.000 0.270 138 R C 1.086 177.301 176.300 -0.141 0.000 1.105 138 R CA -0.302 55.738 56.100 -0.100 0.000 1.193 138 R CB 1.020 31.266 30.300 -0.091 0.000 1.120 138 R HN 0.232 nan 8.270 nan 0.000 0.561 139 E N 0.578 120.671 120.200 -0.179 0.000 2.028 139 E HA -0.092 4.255 4.350 -0.005 0.000 0.190 139 E C -0.391 175.861 176.600 -0.580 0.000 0.984 139 E CA 1.026 57.169 56.400 -0.429 0.000 0.800 139 E CB 0.253 29.673 29.700 -0.467 0.000 0.758 139 E HN 0.369 nan 8.360 nan 0.000 0.448 140 W N -1.083 120.220 121.300 0.005 0.000 2.902 140 W HA 0.355 5.012 4.660 -0.005 0.000 0.346 140 W C 0.803 177.316 176.519 -0.010 0.000 1.139 140 W CA -0.907 56.447 57.345 0.015 0.000 1.139 140 W CB 0.557 30.028 29.460 0.018 0.000 1.439 140 W HN -0.144 nan 8.180 nan 0.000 0.558 141 L N 0.977 122.366 121.223 0.277 0.000 2.012 141 L HA -0.082 4.255 4.340 -0.005 0.000 0.210 141 L C 0.325 177.292 176.870 0.162 0.000 1.073 141 L CA 1.462 56.408 54.840 0.177 0.000 0.748 141 L CB -0.464 41.689 42.059 0.156 0.000 0.891 141 L HN 0.259 nan 8.230 nan 0.000 0.431 142 I N -1.139 119.519 120.570 0.147 0.000 2.465 142 I HA 0.537 4.705 4.170 -0.005 0.000 0.291 142 I C 0.691 176.862 176.117 0.089 0.000 1.014 142 I CA -0.069 61.292 61.300 0.103 0.000 1.093 142 I CB 1.402 39.461 38.000 0.098 0.000 1.267 142 I HN 0.196 nan 8.210 nan 0.000 0.431 143 G N 4.874 113.717 108.800 0.071 0.000 2.552 143 G HA2 -0.332 3.626 3.960 -0.005 0.000 0.265 143 G HA3 -0.332 3.626 3.960 -0.005 0.000 0.265 143 G C 0.418 175.387 174.900 0.115 0.000 1.234 143 G CA 0.700 45.841 45.100 0.070 0.000 0.944 143 G HN 0.700 nan 8.290 nan 0.000 0.568 144 N N 0.360 119.125 118.700 0.109 0.000 2.282 144 N HA 0.362 5.099 4.740 -0.005 0.000 0.185 144 N C 0.483 176.142 175.510 0.250 0.000 1.099 144 N CA 0.642 53.792 53.050 0.168 0.000 0.878 144 N CB 0.323 38.871 38.487 0.102 0.000 0.993 144 N HN 0.793 nan 8.380 nan 0.000 0.481 145 S N -1.052 114.679 115.700 0.052 0.000 2.661 145 S HA 0.376 4.843 4.470 -0.005 0.000 0.285 145 S C -0.486 173.608 174.600 -0.844 0.000 1.138 145 S CA -0.918 57.120 58.200 -0.271 0.000 0.855 145 S CB 1.858 64.971 63.200 -0.145 0.000 1.136 145 S HN -0.143 nan 8.310 nan 0.000 0.484 146 V N 2.531 121.564 119.914 -1.469 0.000 2.763 146 V HA 0.461 4.579 4.120 -0.005 0.000 0.306 146 V C 0.360 175.991 176.094 -0.773 0.000 1.059 146 V CA 1.165 62.573 62.300 -1.487 0.000 1.138 146 V CB 0.480 31.406 31.823 -1.494 0.000 0.940 146 V HN 1.277 nan 8.190 nan 0.000 0.489 147 T N 4.440 118.641 114.554 -0.588 0.000 2.888 147 T HA 0.393 4.741 4.350 -0.005 0.000 0.288 147 T C 0.721 175.092 174.700 -0.548 0.000 1.063 147 T CA -0.203 61.628 62.100 -0.447 0.000 1.010 147 T CB 1.390 70.107 68.868 -0.250 0.000 1.214 147 T HN 0.891 nan 8.240 nan 0.000 0.533 148 W N 0.277 121.229 121.300 -0.580 0.000 2.721 148 W HA 0.244 4.902 4.660 -0.004 0.000 0.245 148 W C 1.317 177.760 176.519 -0.127 0.000 1.276 148 W CA 0.372 57.416 57.345 -0.501 0.000 1.342 148 W CB -1.564 27.696 29.460 -0.334 0.000 1.135 148 W HN 0.794 nan 8.180 nan 0.000 0.654 149 A N 1.621 124.180 122.820 -0.436 0.000 1.929 149 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 149 A C 1.854 179.491 177.584 0.088 0.000 1.176 149 A CA 1.751 53.631 52.037 -0.261 0.000 0.628 149 A CB -0.748 18.086 19.000 -0.276 0.000 0.816 149 A HN 0.128 nan 8.150 nan 0.000 0.444 150 D N -0.550 119.919 120.400 0.114 0.000 2.117 150 D HA -0.125 4.512 4.640 -0.005 0.000 0.197 150 D C 1.622 178.245 176.300 0.538 0.000 0.987 150 D CA 1.044 55.261 54.000 0.361 0.000 0.829 150 D CB -0.347 40.669 40.800 0.360 0.000 0.961 150 D HN 0.375 nan 8.370 nan 0.000 0.460 151 F N 0.566 120.648 119.950 0.220 0.000 2.069 151 F HA -0.192 4.332 4.527 -0.005 0.000 0.298 151 F C 2.414 178.326 175.800 0.187 0.000 1.113 151 F CA 0.417 58.567 58.000 0.251 0.000 1.214 151 F CB -1.363 37.796 39.000 0.266 0.000 0.978 151 F HN 0.002 nan 8.300 nan 0.000 0.474 152 Y N -0.346 120.106 120.300 0.253 0.000 2.224 152 Y HA -0.267 4.281 4.550 -0.005 0.000 0.289 152 Y C 2.515 178.498 175.900 0.138 0.000 1.146 152 Y CA 1.351 59.518 58.100 0.112 0.000 1.182 152 Y CB -0.829 37.656 38.460 0.042 0.000 0.983 152 Y HN 0.288 nan 8.280 nan 0.000 0.524 153 W N 1.040 122.396 121.300 0.093 0.000 2.355 153 W HA -0.225 4.432 4.660 -0.005 0.000 0.309 153 W C 2.022 178.555 176.519 0.023 0.000 1.206 153 W CA 1.943 59.304 57.345 0.026 0.000 1.284 153 W CB -0.319 29.189 29.460 0.080 0.000 1.145 153 W HN 0.120 nan 8.180 nan 0.000 0.502 154 E N 1.194 121.274 120.200 -0.199 0.000 2.110 154 E HA -0.221 4.126 4.350 -0.005 0.000 0.193 154 E C 2.120 178.527 176.600 -0.321 0.000 0.988 154 E CA 1.722 57.922 56.400 -0.332 0.000 0.804 154 E CB -0.614 29.119 29.700 0.055 0.000 0.745 154 E HN 0.448 nan 8.360 nan 0.000 0.458 155 I N 0.141 120.552 120.570 -0.264 0.000 2.202 155 I HA -0.319 3.849 4.170 -0.005 0.000 0.242 155 I C 2.731 178.641 176.117 -0.346 0.000 1.091 155 I CA 0.841 61.954 61.300 -0.311 0.000 1.368 155 I CB -0.294 37.486 38.000 -0.366 0.000 1.058 155 I HN 0.186 nan 8.210 nan 0.000 0.410 156 C N 0.535 119.568 119.300 -0.446 0.000 2.432 156 C HA -0.149 4.308 4.460 -0.005 0.000 0.277 156 C C 3.315 178.119 174.990 -0.311 0.000 1.249 156 C CA 1.389 60.186 59.018 -0.369 0.000 1.725 156 C CB -1.168 26.367 27.740 -0.341 0.000 2.028 156 C HN 0.641 nan 8.230 nan 0.000 0.477 157 S N 0.404 115.768 115.700 -0.560 0.000 2.382 157 S HA -0.193 4.274 4.470 -0.005 0.000 0.228 157 S C 1.572 175.989 174.600 -0.306 0.000 1.027 157 S CA 2.145 60.001 58.200 -0.574 0.000 0.991 157 S CB -1.103 61.361 63.200 -1.226 0.000 0.823 157 S HN 0.617 nan 8.310 nan 0.000 0.469 158 T N 2.172 116.558 114.554 -0.280 0.000 2.684 158 T HA -0.103 4.245 4.350 -0.005 0.000 0.267 158 T C 1.972 176.623 174.700 -0.083 0.000 1.036 158 T CA 2.071 64.082 62.100 -0.148 0.000 1.148 158 T CB -0.959 67.843 68.868 -0.110 0.000 0.863 158 T HN 0.587 nan 8.240 nan 0.000 0.436 159 T N 2.063 116.572 114.554 -0.075 0.000 2.777 159 T HA 0.101 4.448 4.350 -0.005 0.000 0.266 159 T C 1.982 176.774 174.700 0.153 0.000 1.040 159 T CA 0.741 62.859 62.100 0.031 0.000 1.141 159 T CB -0.358 68.508 68.868 -0.003 0.000 0.868 159 T HN 0.252 nan 8.240 nan 0.000 0.444 160 L N 0.554 121.818 121.223 0.068 0.000 2.083 160 L HA -0.036 4.301 4.340 -0.005 0.000 0.209 160 L C 2.380 179.349 176.870 0.165 0.000 1.083 160 L CA 1.052 55.967 54.840 0.125 0.000 0.752 160 L CB -0.631 41.477 42.059 0.082 0.000 0.899 160 L HN 0.250 nan 8.230 nan 0.000 0.433 161 L N -0.977 120.283 121.223 0.061 0.000 2.191 161 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 161 L C 2.485 179.362 176.870 0.012 0.000 1.103 161 L CA 0.545 55.409 54.840 0.040 0.000 0.769 161 L CB -0.471 41.584 42.059 -0.007 0.000 0.908 161 L HN 0.072 nan 8.230 nan 0.000 0.438 162 V N -0.527 119.365 119.914 -0.037 0.000 2.332 162 V HA -0.299 3.818 4.120 -0.005 0.000 0.248 162 V C 2.054 177.975 176.094 -0.289 0.000 1.055 162 V CA 2.062 64.227 62.300 -0.226 0.000 1.038 162 V CB -0.551 31.024 31.823 -0.412 0.000 0.651 162 V HN 0.300 nan 8.190 nan 0.000 0.450 163 F N -0.466 119.529 119.950 0.074 0.000 2.473 163 F HA 0.208 4.732 4.527 -0.004 0.000 0.294 163 F C 1.485 177.344 175.800 0.098 0.000 1.103 163 F CA 0.720 58.783 58.000 0.106 0.000 1.442 163 F CB 0.284 39.416 39.000 0.220 0.000 1.097 163 F HN -0.020 nan 8.300 nan 0.000 0.547 164 K N 0.545 121.091 120.400 0.243 0.000 2.895 164 K HA 0.238 4.555 4.320 -0.005 0.000 0.191 164 K C -2.451 174.213 176.600 0.108 0.000 1.117 164 K CA -1.511 54.876 56.287 0.166 0.000 0.988 164 K CB 0.948 33.559 32.500 0.184 0.000 1.181 164 K HN -0.172 nan 8.250 nan 0.000 0.598 165 P HA -0.197 nan 4.420 nan 0.000 0.218 165 P C 0.356 177.686 177.300 0.051 0.000 1.146 165 P CA 1.256 64.381 63.100 0.042 0.000 0.813 165 P CB 0.143 31.854 31.700 0.018 0.000 0.778 166 D N -1.293 119.141 120.400 0.057 0.000 2.325 166 D HA -0.017 4.621 4.640 -0.005 0.000 0.225 166 D C 1.619 177.967 176.300 0.079 0.000 1.096 166 D CA -0.185 53.848 54.000 0.056 0.000 0.844 166 D CB -0.577 40.246 40.800 0.039 0.000 0.925 166 D HN 0.074 nan 8.370 nan 0.000 0.513 167 L N 0.282 121.567 121.223 0.104 0.000 2.042 167 L HA -0.099 4.238 4.340 -0.005 0.000 0.210 167 L C 1.747 178.738 176.870 0.200 0.000 1.076 167 L CA 1.693 56.619 54.840 0.143 0.000 0.749 167 L CB -0.291 41.861 42.059 0.155 0.000 0.893 167 L HN 0.089 nan 8.230 nan 0.000 0.432 168 L N -0.920 120.416 121.223 0.187 0.000 2.653 168 L HA 0.094 4.431 4.340 -0.005 0.000 0.231 168 L C 1.268 178.234 176.870 0.161 0.000 1.153 168 L CA -0.267 54.721 54.840 0.246 0.000 0.933 168 L CB -0.448 41.760 42.059 0.248 0.000 1.175 168 L HN 0.120 nan 8.230 nan 0.000 0.473 169 D N 1.513 121.970 120.400 0.095 0.000 2.265 169 D HA -0.147 4.490 4.640 -0.005 0.000 0.208 169 D C 1.182 177.475 176.300 -0.012 0.000 0.977 169 D CA 1.133 55.156 54.000 0.039 0.000 0.871 169 D CB -0.042 40.775 40.800 0.027 0.000 0.925 169 D HN 0.510 nan 8.370 nan 0.000 0.485 170 N N -0.817 117.837 118.700 -0.076 0.000 2.238 170 N HA -0.030 4.708 4.740 -0.005 0.000 0.222 170 N C -0.236 175.013 175.510 -0.436 0.000 1.133 170 N CA -0.051 52.858 53.050 -0.236 0.000 0.854 170 N CB -0.007 38.309 38.487 -0.285 0.000 1.041 170 N HN 0.116 nan 8.380 nan 0.000 0.510 171 H N 0.477 119.574 119.070 0.045 0.000 2.439 171 H HA 0.246 4.799 4.556 -0.005 0.000 0.230 171 H C -1.768 173.594 175.328 0.057 0.000 1.420 171 H CA -1.286 54.790 56.048 0.047 0.000 1.305 171 H CB 1.365 31.166 29.762 0.066 0.000 1.667 171 H HN 0.130 nan 8.280 nan 0.000 0.515 172 P HA -0.156 nan 4.420 nan 0.000 0.218 172 P C 1.488 178.838 177.300 0.083 0.000 1.148 172 P CA 0.983 64.130 63.100 0.078 0.000 0.822 172 P CB 0.446 32.167 31.700 0.035 0.000 0.784 173 R N -0.472 120.072 120.500 0.074 0.000 2.096 173 R HA 0.001 4.339 4.340 -0.005 0.000 0.235 173 R C 2.561 178.901 176.300 0.067 0.000 1.127 173 R CA 0.981 57.106 56.100 0.041 0.000 0.968 173 R CB -0.767 29.538 30.300 0.009 0.000 0.861 173 R HN 0.270 nan 8.270 nan 0.000 0.440 174 L N 0.061 121.355 121.223 0.118 0.000 2.240 174 L HA -0.085 4.253 4.340 -0.005 0.000 0.211 174 L C 2.235 179.337 176.870 0.386 0.000 1.106 174 L CA 0.553 55.520 54.840 0.210 0.000 0.793 174 L CB -0.198 41.969 42.059 0.180 0.000 0.927 174 L HN 0.007 nan 8.230 nan 0.000 0.446 175 V N -0.693 119.374 119.914 0.256 0.000 2.379 175 V HA -0.236 3.882 4.120 -0.005 0.000 0.245 175 V C 2.530 178.720 176.094 0.159 0.000 1.044 175 V CA 2.174 64.593 62.300 0.198 0.000 1.036 175 V CB -0.614 31.289 31.823 0.133 0.000 0.664 175 V HN 0.425 nan 8.190 nan 0.000 0.453 176 T N 0.539 115.164 114.554 0.118 0.000 2.788 176 T HA -0.181 4.166 4.350 -0.005 0.000 0.268 176 T C 1.876 176.627 174.700 0.085 0.000 1.044 176 T CA 1.662 63.803 62.100 0.068 0.000 1.139 176 T CB -0.310 68.570 68.868 0.019 0.000 0.867 176 T HN 0.254 nan 8.240 nan 0.000 0.454 177 L N 1.192 122.508 121.223 0.154 0.000 2.046 177 L HA 0.024 4.361 4.340 -0.005 0.000 0.208 177 L C 2.447 179.513 176.870 0.327 0.000 1.077 177 L CA 1.668 56.644 54.840 0.226 0.000 0.747 177 L CB -0.485 41.750 42.059 0.293 0.000 0.896 177 L HN 0.075 nan 8.230 nan 0.000 0.432 178 R N -0.478 120.223 120.500 0.334 0.000 2.083 178 R HA -0.187 4.150 4.340 -0.005 0.000 0.237 178 R C 2.270 178.669 176.300 0.165 0.000 1.137 178 R CA 1.934 58.154 56.100 0.200 0.000 0.951 178 R CB -0.310 30.044 30.300 0.089 0.000 0.851 178 R HN 0.383 nan 8.270 nan 0.000 0.434 179 K N 0.633 121.114 120.400 0.134 0.000 2.057 179 K HA -0.131 4.186 4.320 -0.005 0.000 0.207 179 K C 2.031 178.706 176.600 0.124 0.000 1.049 179 K CA 1.342 57.691 56.287 0.102 0.000 0.931 179 K CB -0.039 32.503 32.500 0.070 0.000 0.714 179 K HN 0.150 nan 8.250 nan 0.000 0.440 180 K N 0.631 121.104 120.400 0.122 0.000 2.063 180 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 180 K C 2.124 178.934 176.600 0.350 0.000 1.048 180 K CA 1.387 57.758 56.287 0.139 0.000 0.928 180 K CB -0.229 32.199 32.500 -0.119 0.000 0.713 180 K HN -0.039 nan 8.250 nan 0.000 0.442 181 V N 1.751 121.908 119.914 0.404 0.000 2.358 181 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 181 V C 2.192 178.425 176.094 0.232 0.000 1.047 181 V CA 1.637 64.196 62.300 0.431 0.000 1.035 181 V CB -0.468 31.631 31.823 0.461 0.000 0.658 181 V HN 0.332 nan 8.190 nan 0.000 0.452 182 Q N -0.133 119.768 119.800 0.168 0.000 2.226 182 Q HA -0.096 4.241 4.340 -0.005 0.000 0.204 182 Q C 2.198 178.245 176.000 0.078 0.000 0.975 182 Q CA 1.547 57.401 55.803 0.086 0.000 0.866 182 Q CB -0.318 28.461 28.738 0.069 0.000 0.915 182 Q HN 0.674 nan 8.270 nan 0.000 0.440 183 A N 0.487 123.379 122.820 0.120 0.000 2.169 183 A HA 0.062 4.379 4.320 -0.005 0.000 0.212 183 A C 0.868 178.535 177.584 0.139 0.000 1.153 183 A CA -0.130 51.974 52.037 0.112 0.000 0.756 183 A CB -0.148 18.919 19.000 0.113 0.000 0.813 183 A HN 0.225 nan 8.150 nan 0.000 0.471 184 I N 1.037 121.720 120.570 0.188 0.000 2.742 184 I HA -0.018 4.149 4.170 -0.005 0.000 0.287 184 I C -1.391 174.813 176.117 0.145 0.000 1.186 184 I CA -1.158 60.276 61.300 0.224 0.000 1.417 184 I CB 0.799 38.992 38.000 0.323 0.000 1.377 184 I HN 0.099 nan 8.210 nan 0.000 0.556 185 P HA -0.287 nan 4.420 nan 0.000 0.215 185 P C 1.411 178.748 177.300 0.062 0.000 1.163 185 P CA 1.804 64.948 63.100 0.074 0.000 0.894 185 P CB 0.190 31.925 31.700 0.058 0.000 0.791 186 A N -1.100 121.762 122.820 0.069 0.000 1.972 186 A HA -0.149 4.168 4.320 -0.005 0.000 0.219 186 A C 2.297 179.916 177.584 0.059 0.000 1.169 186 A CA 1.806 53.880 52.037 0.061 0.000 0.635 186 A CB -1.579 17.442 19.000 0.036 0.000 0.810 186 A HN 0.074 nan 8.150 nan 0.000 0.446 187 V N -0.564 119.360 119.914 0.017 0.000 2.407 187 V HA -0.112 4.005 4.120 -0.005 0.000 0.245 187 V C 3.010 179.059 176.094 -0.074 0.000 1.041 187 V CA 1.502 63.712 62.300 -0.148 0.000 1.040 187 V CB -1.097 30.551 31.823 -0.290 0.000 0.671 187 V HN 0.586 nan 8.190 nan 0.000 0.455 188 A N 0.429 123.241 122.820 -0.013 0.000 1.883 188 A HA -0.314 4.004 4.320 -0.005 0.000 0.217 188 A C 2.191 179.770 177.584 -0.010 0.000 1.186 188 A CA 2.329 54.362 52.037 -0.007 0.000 0.624 188 A CB -0.917 18.095 19.000 0.020 0.000 0.822 188 A HN 0.612 nan 8.150 nan 0.000 0.444 189 N N -1.178 117.537 118.700 0.025 0.000 2.043 189 N HA -0.216 4.521 4.740 -0.005 0.000 0.193 189 N C 1.885 177.428 175.510 0.053 0.000 1.037 189 N CA 1.891 54.965 53.050 0.040 0.000 0.851 189 N CB -0.360 38.170 38.487 0.071 0.000 1.027 189 N HN 0.813 nan 8.380 nan 0.000 0.422 190 W N 1.895 123.148 121.300 -0.078 0.000 2.333 190 W HA -0.165 4.492 4.660 -0.005 0.000 0.316 190 W C 1.913 178.392 176.519 -0.066 0.000 1.215 190 W CA 0.792 58.093 57.345 -0.074 0.000 1.278 190 W CB -0.497 28.884 29.460 -0.132 0.000 1.154 190 W HN 0.057 nan 8.180 nan 0.000 0.486 191 I N 1.020 121.401 120.570 -0.316 0.000 2.423 191 I HA -0.347 3.820 4.170 -0.005 0.000 0.254 191 I C 2.609 178.543 176.117 -0.306 0.000 1.151 191 I CA 1.640 62.736 61.300 -0.341 0.000 1.421 191 I CB -0.507 37.407 38.000 -0.144 0.000 1.079 191 I HN 0.011 nan 8.210 nan 0.000 0.431 192 K N 0.723 120.988 120.400 -0.225 0.000 2.137 192 K HA -0.051 4.266 4.320 -0.005 0.000 0.202 192 K C 2.274 178.748 176.600 -0.210 0.000 1.052 192 K CA 0.684 56.870 56.287 -0.168 0.000 0.961 192 K CB 0.136 32.580 32.500 -0.093 0.000 0.741 192 K HN 0.176 nan 8.250 nan 0.000 0.452 193 R N 0.970 121.316 120.500 -0.257 0.000 2.119 193 R HA -0.027 4.311 4.340 -0.005 0.000 0.222 193 R C 0.618 176.679 176.300 -0.398 0.000 1.088 193 R CA 0.439 56.393 56.100 -0.243 0.000 0.984 193 R CB -0.117 30.108 30.300 -0.125 0.000 0.884 193 R HN 0.233 nan 8.270 nan 0.000 0.447 194 R N 2.347 122.367 120.500 -0.800 0.000 2.679 194 R HA 0.112 4.449 4.340 -0.005 0.000 0.268 194 R C -2.452 173.627 176.300 -0.369 0.000 1.044 194 R CA -1.344 54.231 56.100 -0.877 0.000 1.105 194 R CB -0.528 28.967 30.300 -1.342 0.000 0.989 194 R HN -0.203 nan 8.270 nan 0.000 0.447 195 P HA -0.070 nan 4.420 nan 0.000 0.268 195 P C -0.931 176.317 177.300 -0.087 0.000 1.204 195 P CA -0.009 63.036 63.100 -0.091 0.000 0.768 195 P CB 0.638 32.330 31.700 -0.014 0.000 0.842 196 Q N 2.697 122.452 119.800 -0.075 0.000 2.286 196 Q HA 0.303 4.640 4.340 -0.005 0.000 0.257 196 Q C -0.565 175.411 176.000 -0.040 0.000 0.941 196 Q CA 0.363 56.127 55.803 -0.065 0.000 0.912 196 Q CB 0.443 29.142 28.738 -0.065 0.000 1.192 196 Q HN 0.642 nan 8.270 nan 0.000 0.410 197 T N 0.104 114.638 114.554 -0.034 0.000 2.889 197 T HA 0.296 4.644 4.350 -0.005 0.000 0.315 197 T C 0.592 175.271 174.700 -0.035 0.000 1.291 197 T CA -0.884 61.200 62.100 -0.026 0.000 1.028 197 T CB 1.453 70.319 68.868 -0.003 0.000 1.235 197 T HN 0.607 nan 8.240 nan 0.000 0.491 198 K N 0.650 121.024 120.400 -0.043 0.000 2.057 198 K HA 0.080 4.397 4.320 -0.005 0.000 0.207 198 K C 0.354 176.928 176.600 -0.042 0.000 1.049 198 K CA 1.045 57.295 56.287 -0.061 0.000 0.931 198 K CB -0.125 32.332 32.500 -0.071 0.000 0.714 198 K HN 0.626 nan 8.250 nan 0.000 0.440 199 L N 0.000 121.213 121.223 -0.017 0.000 2.949 199 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 199 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 199 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502