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 2c36_1_B DATA FIRST_RESID 23 DATA SEQUENCE PVLDQLTDPP GVRRVYHIQA GLPDPFQPPS LPITVYYAVL ERAcRSVLLN DATA SEQUENCE APSEAPQIVR GASEDVRKQP YNLTIAWFRM GGNcAIPITV MEYTEcSYNK DATA SEQUENCE SLGAcPIRTQ PRWNYYDSFS AVSEDNLGFL MHAPAFETAG TYLRLVKIND DATA SEQUENCE WTEITQFILE HRAKGScKYA LPLRIPPSAc LSPQAYQQGV TVDSIGMLPR DATA SEQUENCE FIPENQRTVA VYSLKIAGWH GPKAPYTSTL LPPEXXXXXX XXXXXLAPED DATA SEQUENCE PEDSALLEDP VGTVAPQIPP NWHIPSIQDA ATPYC 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.319 177.300 0.031 0.000 1.155 23 P CA 0.000 63.152 63.100 0.087 0.000 0.800 23 P CB 0.000 31.727 31.700 0.044 0.000 0.726 24 V N -0.425 119.493 119.914 0.006 0.000 6.749 24 V HA -0.102 4.018 4.120 0.000 0.000 0.366 24 V C -1.388 174.723 176.094 0.029 0.000 0.350 24 V CA 0.529 62.839 62.300 0.016 0.000 0.737 24 V CB -1.311 30.521 31.823 0.015 0.000 0.260 24 V HN 0.444 nan 8.190 nan 0.000 1.453 25 L N 1.755 123.001 121.223 0.038 0.000 2.346 25 L HA 0.677 5.017 4.340 0.000 0.000 0.276 25 L C 0.125 177.164 176.870 0.282 0.000 1.006 25 L CA -0.746 54.159 54.840 0.108 0.000 0.817 25 L CB 1.636 43.687 42.059 -0.012 0.000 1.272 25 L HN 0.168 nan 8.230 nan 0.000 0.421 26 D N 2.467 122.981 120.400 0.190 0.000 2.351 26 D HA 0.028 4.668 4.640 0.000 0.000 0.251 26 D C -0.158 176.149 176.300 0.012 0.000 1.137 26 D CA 0.082 54.140 54.000 0.097 0.000 0.879 26 D CB 1.677 42.492 40.800 0.024 0.000 1.181 26 D HN 0.448 nan 8.370 nan 0.000 0.448 27 Q N 3.398 122.998 119.800 -0.333 0.000 2.389 27 Q HA 0.208 4.548 4.340 0.000 0.000 0.244 27 Q C -0.187 175.543 176.000 -0.450 0.000 1.056 27 Q CA -0.539 54.725 55.803 -0.898 0.000 0.908 27 Q CB 0.279 28.224 28.738 -1.321 0.000 1.273 27 Q HN 0.405 nan 8.270 nan 0.000 0.471 28 L N 2.654 123.679 121.223 -0.331 0.000 2.479 28 L HA 0.181 4.521 4.340 0.000 0.000 0.270 28 L C 0.822 177.589 176.870 -0.173 0.000 1.236 28 L CA -0.023 54.710 54.840 -0.179 0.000 0.823 28 L CB 0.256 42.252 42.059 -0.105 0.000 1.098 28 L HN 0.669 nan 8.230 nan 0.000 0.500 29 T N -3.180 111.309 114.554 -0.107 0.000 2.950 29 T HA 0.339 4.689 4.350 0.000 0.000 0.288 29 T C -0.376 174.289 174.700 -0.057 0.000 1.035 29 T CA -1.100 60.949 62.100 -0.085 0.000 1.028 29 T CB 1.747 70.573 68.868 -0.070 0.000 1.109 29 T HN 0.327 nan 8.240 nan 0.000 0.514 30 D N 2.683 123.053 120.400 -0.050 0.000 2.378 30 D HA 0.262 4.902 4.640 0.000 0.000 0.238 30 D C -1.566 174.717 176.300 -0.028 0.000 1.180 30 D CA -0.757 53.224 54.000 -0.033 0.000 0.895 30 D CB 0.504 41.282 40.800 -0.036 0.000 1.192 30 D HN 0.461 nan 8.370 nan 0.000 0.438 31 P HA 0.220 nan 4.420 nan 0.000 0.274 31 P C -2.622 174.667 177.300 -0.017 0.000 1.260 31 P CA -1.009 62.082 63.100 -0.014 0.000 0.793 31 P CB -0.670 31.026 31.700 -0.006 0.000 1.048 32 P HA 0.133 nan 4.420 nan 0.000 0.269 32 P C 0.942 178.233 177.300 -0.015 0.000 1.209 32 P CA 0.975 64.065 63.100 -0.016 0.000 0.776 32 P CB -0.129 31.564 31.700 -0.012 0.000 0.876 33 G N 0.540 109.330 108.800 -0.017 0.000 2.179 33 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 33 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 33 G C -0.089 174.798 174.900 -0.021 0.000 0.977 33 G CA -0.027 45.063 45.100 -0.017 0.000 0.641 33 G HN 0.541 nan 8.290 nan 0.000 0.533 34 V N 2.063 121.963 119.914 -0.023 0.000 2.417 34 V HA 0.751 4.871 4.120 0.000 0.000 0.291 34 V C 0.533 176.601 176.094 -0.043 0.000 1.024 34 V CA -0.361 61.923 62.300 -0.028 0.000 0.861 34 V CB 1.517 33.329 31.823 -0.018 0.000 0.985 34 V HN 0.696 nan 8.190 nan 0.000 0.436 35 R N 4.012 124.479 120.500 -0.055 0.000 2.854 35 R HA 0.769 5.109 4.340 0.000 0.000 0.271 35 R C -1.026 175.212 176.300 -0.103 0.000 0.994 35 R CA -1.095 54.961 56.100 -0.074 0.000 0.945 35 R CB 2.073 32.331 30.300 -0.069 0.000 1.194 35 R HN 0.409 nan 8.270 nan 0.000 0.476 36 R N 0.923 121.345 120.500 -0.131 0.000 2.598 36 R HA 0.651 4.991 4.340 0.000 0.000 0.279 36 R C -0.904 175.263 176.300 -0.222 0.000 0.984 36 R CA -1.107 54.880 56.100 -0.187 0.000 0.999 36 R CB 2.004 32.175 30.300 -0.215 0.000 1.114 36 R HN 0.458 nan 8.270 nan 0.000 0.493 37 V N 1.718 121.468 119.914 -0.273 0.000 3.012 37 V HA 0.180 4.300 4.120 0.000 0.000 0.307 37 V C -0.194 175.702 176.094 -0.330 0.000 1.166 37 V CA -0.561 61.593 62.300 -0.244 0.000 0.974 37 V CB 2.234 33.953 31.823 -0.172 0.000 1.040 37 V HN 0.757 nan 8.190 nan 0.000 0.428 38 Y N 1.828 121.989 120.300 -0.233 0.000 2.373 38 Y HA 0.149 4.700 4.550 0.000 0.000 0.293 38 Y C 0.921 176.458 175.900 -0.605 0.000 1.129 38 Y CA 0.946 58.794 58.100 -0.419 0.000 1.226 38 Y CB 0.278 38.447 38.460 -0.486 0.000 1.000 38 Y HN 0.551 nan 8.280 nan 0.000 0.549 39 H N -1.710 117.395 119.070 0.059 0.000 2.954 39 H HA 0.378 4.934 4.556 0.000 0.000 0.361 39 H C 0.136 175.446 175.328 -0.030 0.000 1.122 39 H CA -0.907 55.156 56.048 0.024 0.000 1.217 39 H CB 1.684 31.478 29.762 0.052 0.000 1.776 39 H HN -0.001 nan 8.280 nan 0.000 0.533 40 I N -0.035 120.603 120.570 0.115 0.000 3.674 40 I HA 0.029 4.199 4.170 0.000 0.000 0.248 40 I C 0.128 176.314 176.117 0.115 0.000 1.134 40 I CA 0.008 61.342 61.300 0.057 0.000 1.519 40 I CB 0.336 38.340 38.000 0.007 0.000 1.598 40 I HN 0.266 nan 8.210 nan 0.000 0.442 41 Q N 1.448 121.310 119.800 0.103 0.000 2.259 41 Q HA 0.355 4.696 4.340 0.000 0.000 0.249 41 Q C 0.760 176.803 176.000 0.072 0.000 0.914 41 Q CA 0.090 55.952 55.803 0.098 0.000 0.904 41 Q CB 1.628 30.422 28.738 0.093 0.000 1.213 41 Q HN 0.375 nan 8.270 nan 0.000 0.428 42 A N 2.730 125.582 122.820 0.053 0.000 1.865 42 A HA 0.029 4.349 4.320 0.000 0.000 0.217 42 A C 0.970 178.558 177.584 0.007 0.000 1.191 42 A CA 1.696 53.737 52.037 0.007 0.000 0.623 42 A CB -0.397 18.612 19.000 0.015 0.000 0.826 42 A HN 0.679 nan 8.150 nan 0.000 0.444 43 G N -2.015 106.813 108.800 0.047 0.000 2.537 43 G HA2 0.538 4.498 3.960 0.000 0.000 0.308 43 G HA3 0.538 4.498 3.960 0.000 0.000 0.308 43 G C -0.570 174.397 174.900 0.112 0.000 1.237 43 G CA -0.829 44.314 45.100 0.072 0.000 0.968 43 G HN 0.265 nan 8.290 nan 0.000 0.481 44 L N 1.821 123.141 121.223 0.162 0.000 2.439 44 L HA 0.276 4.616 4.340 0.000 0.000 0.269 44 L C -1.413 175.597 176.870 0.232 0.000 1.179 44 L CA -1.333 53.641 54.840 0.223 0.000 0.828 44 L CB 1.195 43.465 42.059 0.352 0.000 1.106 44 L HN 0.341 nan 8.230 nan 0.000 0.467 45 P HA 0.031 nan 4.420 nan 0.000 0.274 45 P C -1.163 176.143 177.300 0.008 0.000 1.231 45 P CA -0.372 62.786 63.100 0.097 0.000 0.790 45 P CB 0.839 32.580 31.700 0.068 0.000 0.951 46 D N 3.025 123.377 120.400 -0.080 0.000 2.380 46 D HA 0.129 4.769 4.640 0.000 0.000 0.230 46 D C -1.473 174.556 176.300 -0.452 0.000 1.154 46 D CA -2.441 51.417 54.000 -0.236 0.000 0.859 46 D CB 0.682 41.480 40.800 -0.003 0.000 1.045 46 D HN 0.157 nan 8.370 nan 0.000 0.495 47 P HA -0.006 nan 4.420 nan 0.000 0.242 47 P C 0.725 177.498 177.300 -0.879 0.000 1.197 47 P CA 0.316 62.827 63.100 -0.981 0.000 0.765 47 P CB -0.068 30.638 31.700 -1.656 0.000 0.936 48 F N -0.512 119.195 119.950 -0.405 0.000 2.776 48 F HA 0.207 4.734 4.527 0.000 0.000 0.300 48 F C 1.590 177.286 175.800 -0.173 0.000 1.116 48 F CA -0.139 57.718 58.000 -0.239 0.000 1.375 48 F CB -0.133 38.767 39.000 -0.165 0.000 1.109 48 F HN -0.097 nan 8.300 nan 0.000 0.585 49 Q N 2.567 122.334 119.800 -0.056 0.000 2.304 49 Q HA 0.162 4.502 4.340 0.000 0.000 0.260 49 Q C -2.285 173.650 176.000 -0.108 0.000 0.965 49 Q CA -2.102 53.665 55.803 -0.061 0.000 0.898 49 Q CB 0.836 29.535 28.738 -0.066 0.000 1.196 49 Q HN -0.061 nan 8.270 nan 0.000 0.402 50 P HA 0.019 nan 4.420 nan 0.000 0.261 50 P C -2.404 174.814 177.300 -0.136 0.000 1.183 50 P CA -0.558 62.481 63.100 -0.101 0.000 0.761 50 P CB 0.137 31.796 31.700 -0.068 0.000 0.785 51 P HA 0.151 nan 4.420 nan 0.000 0.277 51 P C 0.275 177.441 177.300 -0.224 0.000 1.271 51 P CA -0.247 62.706 63.100 -0.245 0.000 0.795 51 P CB 0.770 32.296 31.700 -0.289 0.000 1.101 52 S N -0.972 114.532 115.700 -0.326 0.000 2.406 52 S HA 0.003 4.473 4.470 0.000 0.000 0.228 52 S C 0.927 175.456 174.600 -0.119 0.000 1.020 52 S CA 0.837 58.904 58.200 -0.222 0.000 0.965 52 S CB -0.367 62.629 63.200 -0.340 0.000 0.798 52 S HN 0.259 nan 8.310 nan 0.000 0.488 53 L N 1.168 122.289 121.223 -0.170 0.000 2.313 53 L HA 0.572 4.912 4.340 0.000 0.000 0.268 53 L C -2.496 174.316 176.870 -0.096 0.000 1.010 53 L CA -2.401 52.397 54.840 -0.069 0.000 0.814 53 L CB 0.388 42.435 42.059 -0.020 0.000 1.304 53 L HN -0.122 nan 8.230 nan 0.000 0.441 54 P HA 0.303 nan 4.420 nan 0.000 0.274 54 P C -0.745 176.503 177.300 -0.087 0.000 1.231 54 P CA -0.220 62.837 63.100 -0.071 0.000 0.790 54 P CB 0.436 32.108 31.700 -0.048 0.000 0.951 55 I N 1.246 121.754 120.570 -0.103 0.000 2.396 55 I HA 0.114 4.284 4.170 0.000 0.000 0.289 55 I C 0.486 176.535 176.117 -0.114 0.000 1.056 55 I CA 0.160 61.387 61.300 -0.120 0.000 1.365 55 I CB 0.318 38.236 38.000 -0.138 0.000 1.407 55 I HN 0.210 nan 8.210 nan 0.000 0.509 56 T N 5.934 120.425 114.554 -0.106 0.000 2.875 56 T HA 0.428 4.778 4.350 0.000 0.000 0.284 56 T C -0.066 174.497 174.700 -0.228 0.000 0.995 56 T CA -0.498 61.513 62.100 -0.147 0.000 1.060 56 T CB 1.861 70.698 68.868 -0.051 0.000 0.967 56 T HN 0.205 nan 8.240 nan 0.000 0.476 57 V N 3.526 123.214 119.914 -0.376 0.000 2.459 57 V HA 0.504 4.624 4.120 0.000 0.000 0.295 57 V C -1.117 174.551 176.094 -0.710 0.000 1.029 57 V CA -0.783 61.247 62.300 -0.450 0.000 0.874 57 V CB 0.739 32.342 31.823 -0.367 0.000 0.985 57 V HN 0.790 nan 8.190 nan 0.000 0.438 58 Y N 3.107 123.040 120.300 -0.613 0.000 2.598 58 Y HA 0.724 5.274 4.550 0.000 0.000 0.340 58 Y C -0.696 174.917 175.900 -0.479 0.000 1.038 58 Y CA -0.924 56.925 58.100 -0.419 0.000 1.100 58 Y CB 2.079 40.344 38.460 -0.325 0.000 1.281 58 Y HN 0.521 nan 8.280 nan 0.000 0.488 59 Y N 0.234 120.693 120.300 0.266 0.000 2.462 59 Y HA 0.785 5.335 4.550 0.000 0.000 0.346 59 Y C -0.335 175.718 175.900 0.255 0.000 0.976 59 Y CA -1.231 57.005 58.100 0.225 0.000 1.044 59 Y CB 2.057 40.596 38.460 0.131 0.000 1.230 59 Y HN 0.615 nan 8.280 nan 0.000 0.455 60 A N 1.665 124.706 122.820 0.368 0.000 2.449 60 A HA 0.859 5.179 4.320 0.000 0.000 0.302 60 A C -1.858 175.834 177.584 0.180 0.000 1.048 60 A CA -0.753 51.440 52.037 0.261 0.000 0.708 60 A CB 1.304 20.441 19.000 0.228 0.000 1.274 60 A HN 0.488 nan 8.150 nan 0.000 0.410 61 V N 2.701 122.674 119.914 0.098 0.000 2.409 61 V HA 0.295 4.415 4.120 0.000 0.000 0.290 61 V C -0.504 175.501 176.094 -0.148 0.000 1.017 61 V CA -0.359 61.937 62.300 -0.008 0.000 0.841 61 V CB 1.318 33.117 31.823 -0.041 0.000 1.003 61 V HN 0.822 nan 8.190 nan 0.000 0.426 62 L N 4.690 125.820 121.223 -0.155 0.000 2.536 62 L HA 0.271 4.611 4.340 0.000 0.000 0.282 62 L C 1.363 178.060 176.870 -0.288 0.000 1.147 62 L CA 0.881 55.606 54.840 -0.192 0.000 0.936 62 L CB -0.016 41.867 42.059 -0.294 0.000 1.279 62 L HN 0.696 nan 8.230 nan 0.000 0.461 63 E N 2.974 122.742 120.200 -0.720 0.000 2.204 63 E HA -0.066 4.284 4.350 0.000 0.000 0.194 63 E C 0.132 176.644 176.600 -0.147 0.000 0.989 63 E CA 0.805 56.908 56.400 -0.495 0.000 0.824 63 E CB 0.269 29.512 29.700 -0.762 0.000 0.756 63 E HN 0.519 nan 8.360 nan 0.000 0.477 64 R N -1.420 119.084 120.500 0.007 0.000 2.621 64 R HA 0.342 4.682 4.340 0.000 0.000 0.284 64 R C 0.073 176.491 176.300 0.197 0.000 0.998 64 R CA -0.029 56.161 56.100 0.149 0.000 0.895 64 R CB 1.518 31.954 30.300 0.226 0.000 1.195 64 R HN -0.033 nan 8.270 nan 0.000 0.450 65 A N 1.060 123.984 122.820 0.173 0.000 1.972 65 A HA -0.125 4.195 4.320 0.000 0.000 0.219 65 A C 0.990 178.712 177.584 0.231 0.000 1.169 65 A CA 1.315 53.470 52.037 0.196 0.000 0.635 65 A CB -0.232 18.861 19.000 0.155 0.000 0.810 65 A HN 0.739 nan 8.150 nan 0.000 0.446 66 c N -0.264 118.497 118.600 0.267 0.000 2.855 66 c HA 0.320 4.890 4.570 0.000 0.000 0.279 66 c C 1.375 175.771 174.090 0.511 0.000 1.270 66 c CA -0.850 55.719 56.329 0.400 0.000 1.702 66 c CB -1.302 41.446 42.510 0.398 0.000 1.949 66 c HN 0.377 nan 8.230 nan 0.000 0.618 67 R N 1.109 121.837 120.500 0.380 0.000 2.527 67 R HA 0.542 4.882 4.340 0.000 0.000 0.236 67 R C 0.139 176.664 176.300 0.376 0.000 1.257 67 R CA 0.155 56.464 56.100 0.349 0.000 1.088 67 R CB 0.117 30.587 30.300 0.283 0.000 1.396 67 R HN 0.210 nan 8.270 nan 0.000 0.571 68 S N -0.682 115.180 115.700 0.270 0.000 2.638 68 S HA 0.560 5.030 4.470 0.000 0.000 0.302 68 S C -1.062 173.610 174.600 0.120 0.000 1.096 68 S CA -0.784 57.538 58.200 0.203 0.000 0.953 68 S CB 2.302 65.661 63.200 0.264 0.000 1.107 68 S HN 0.336 nan 8.310 nan 0.000 0.503 69 V N 2.061 121.998 119.914 0.038 0.000 2.808 69 V HA 0.697 4.817 4.120 0.000 0.000 0.308 69 V C -1.971 174.087 176.094 -0.060 0.000 1.099 69 V CA -0.790 61.543 62.300 0.055 0.000 0.920 69 V CB 1.823 33.697 31.823 0.086 0.000 1.014 69 V HN 0.742 nan 8.190 nan 0.000 0.425 70 L N 7.139 128.340 121.223 -0.037 0.000 2.298 70 L HA 0.619 4.959 4.340 0.000 0.000 0.284 70 L C -0.812 175.997 176.870 -0.102 0.000 1.013 70 L CA -0.096 54.684 54.840 -0.100 0.000 0.824 70 L CB 1.446 43.471 42.059 -0.057 0.000 1.221 70 L HN 0.652 nan 8.230 nan 0.000 0.418 71 L N 5.718 126.786 121.223 -0.259 0.000 2.302 71 L HA 0.476 4.816 4.340 0.000 0.000 0.285 71 L C -0.171 176.443 176.870 -0.425 0.000 1.090 71 L CA -0.130 54.407 54.840 -0.505 0.000 0.866 71 L CB -0.043 41.486 42.059 -0.884 0.000 1.244 71 L HN 0.632 nan 8.230 nan 0.000 0.435 72 N N 2.360 121.006 118.700 -0.090 0.000 2.494 72 N HA 0.865 5.605 4.740 0.000 0.000 0.270 72 N C -1.661 173.928 175.510 0.131 0.000 1.285 72 N CA -0.381 52.720 53.050 0.086 0.000 0.812 72 N CB 2.713 41.230 38.487 0.050 0.000 1.557 72 N HN 0.562 nan 8.380 nan 0.000 0.487 73 A N 1.198 124.049 122.820 0.051 0.000 2.597 73 A HA 0.627 4.947 4.320 0.000 0.000 0.292 73 A C -2.922 174.624 177.584 -0.062 0.000 1.057 73 A CA -0.836 51.060 52.037 -0.235 0.000 0.674 73 A CB 0.520 18.998 19.000 -0.869 0.000 1.278 73 A HN 0.491 nan 8.150 nan 0.000 0.416 74 P HA 0.352 nan 4.420 nan 0.000 0.267 74 P C -0.279 177.055 177.300 0.056 0.000 1.200 74 P CA 0.228 63.354 63.100 0.043 0.000 0.772 74 P CB 0.887 32.633 31.700 0.076 0.000 0.855 75 S N 0.720 116.462 115.700 0.071 0.000 2.542 75 S HA 0.213 4.683 4.470 0.000 0.000 0.293 75 S C 0.839 175.504 174.600 0.108 0.000 1.089 75 S CA -0.589 57.670 58.200 0.098 0.000 0.961 75 S CB 0.846 64.104 63.200 0.098 0.000 1.062 75 S HN 0.250 nan 8.310 nan 0.000 0.483 76 E N 2.387 122.690 120.200 0.173 0.000 2.274 76 E HA -0.009 4.341 4.350 0.000 0.000 0.194 76 E C 2.114 178.727 176.600 0.021 0.000 0.996 76 E CA 1.036 57.517 56.400 0.135 0.000 0.840 76 E CB -0.573 29.278 29.700 0.252 0.000 0.772 76 E HN 0.689 nan 8.360 nan 0.000 0.491 77 A N 2.580 125.480 122.820 0.134 0.000 1.894 77 A HA -0.216 4.104 4.320 0.000 0.000 0.220 77 A C -0.188 177.301 177.584 -0.157 0.000 1.237 77 A CA 2.333 54.361 52.037 -0.016 0.000 0.660 77 A CB -1.859 17.218 19.000 0.127 0.000 0.835 77 A HN 0.229 nan 8.150 nan 0.000 0.461 78 P HA -0.151 nan 4.420 nan 0.000 0.219 78 P C 1.017 178.248 177.300 -0.116 0.000 1.146 78 P CA 1.595 64.639 63.100 -0.093 0.000 0.808 78 P CB -0.119 31.558 31.700 -0.038 0.000 0.779 79 Q N -1.323 118.404 119.800 -0.122 0.000 2.389 79 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 79 Q C 2.086 177.966 176.000 -0.201 0.000 0.944 79 Q CA 0.503 56.231 55.803 -0.124 0.000 0.908 79 Q CB -0.537 28.151 28.738 -0.084 0.000 1.002 79 Q HN 0.182 nan 8.270 nan 0.000 0.493 80 I N -0.410 119.955 120.570 -0.342 0.000 2.226 80 I HA -0.203 3.968 4.170 0.000 0.000 0.245 80 I C 1.847 177.802 176.117 -0.271 0.000 1.100 80 I CA 1.095 62.118 61.300 -0.461 0.000 1.374 80 I CB -0.881 36.589 38.000 -0.882 0.000 1.057 80 I HN 0.053 nan 8.210 nan 0.000 0.413 81 V N 0.813 120.573 119.914 -0.257 0.000 2.323 81 V HA -0.185 3.935 4.120 0.000 0.000 0.244 81 V C 2.599 178.724 176.094 0.051 0.000 1.041 81 V CA 1.492 63.716 62.300 -0.127 0.000 1.025 81 V CB -0.719 30.929 31.823 -0.292 0.000 0.656 81 V HN 0.322 nan 8.190 nan 0.000 0.451 82 R N 0.316 120.798 120.500 -0.030 0.000 2.148 82 R HA -0.031 4.309 4.340 0.000 0.000 0.227 82 R C 1.878 178.166 176.300 -0.020 0.000 1.103 82 R CA 1.229 57.324 56.100 -0.008 0.000 0.983 82 R CB -0.336 29.949 30.300 -0.025 0.000 0.874 82 R HN 0.563 nan 8.270 nan 0.000 0.451 83 G N -0.417 108.351 108.800 -0.053 0.000 3.575 83 G HA2 0.348 4.308 3.960 0.000 0.000 0.273 83 G HA3 0.348 4.308 3.960 0.000 0.000 0.273 83 G C -0.119 174.726 174.900 -0.093 0.000 1.053 83 G CA -0.198 44.861 45.100 -0.067 0.000 0.803 83 G HN 0.255 nan 8.290 nan 0.000 0.528 84 A N 1.071 123.828 122.820 -0.105 0.000 2.462 84 A HA 0.567 4.887 4.320 0.000 0.000 0.243 84 A C 1.139 178.607 177.584 -0.193 0.000 1.076 84 A CA 0.230 52.154 52.037 -0.189 0.000 0.773 84 A CB 0.245 19.036 19.000 -0.347 0.000 1.010 84 A HN 0.940 nan 8.150 nan 0.000 0.493 85 S N 1.201 116.794 115.700 -0.178 0.000 2.580 85 S HA 0.072 4.542 4.470 0.000 0.000 0.266 85 S C 0.758 175.262 174.600 -0.160 0.000 1.354 85 S CA 0.498 58.617 58.200 -0.136 0.000 1.008 85 S CB 0.614 63.750 63.200 -0.106 0.000 0.898 85 S HN 0.737 nan 8.310 nan 0.000 0.555 86 E N 0.381 120.515 120.200 -0.110 0.000 2.265 86 E HA -0.102 4.248 4.350 0.000 0.000 0.196 86 E C 1.209 177.749 176.600 -0.100 0.000 0.996 86 E CA 1.191 57.532 56.400 -0.097 0.000 0.832 86 E CB -0.161 29.504 29.700 -0.059 0.000 0.756 86 E HN 0.687 nan 8.360 nan 0.000 0.491 87 D N -1.068 119.274 120.400 -0.097 0.000 2.103 87 D HA -0.086 4.554 4.640 0.000 0.000 0.199 87 D C 1.837 178.072 176.300 -0.110 0.000 0.978 87 D CA 0.837 54.788 54.000 -0.081 0.000 0.829 87 D CB 0.048 40.812 40.800 -0.060 0.000 0.981 87 D HN 0.065 nan 8.370 nan 0.000 0.464 88 V N 1.383 121.195 119.914 -0.170 0.000 2.469 88 V HA -0.200 3.920 4.120 0.000 0.000 0.251 88 V C 2.305 178.171 176.094 -0.379 0.000 1.064 88 V CA 1.366 63.523 62.300 -0.238 0.000 1.066 88 V CB -0.398 31.246 31.823 -0.300 0.000 0.667 88 V HN 0.163 nan 8.190 nan 0.000 0.461 89 R N -0.198 120.042 120.500 -0.432 0.000 2.285 89 R HA -0.091 4.249 4.340 0.000 0.000 0.213 89 R C 2.217 178.486 176.300 -0.052 0.000 1.068 89 R CA 0.689 56.559 56.100 -0.383 0.000 1.004 89 R CB -0.196 29.965 30.300 -0.232 0.000 0.873 89 R HN 0.529 nan 8.270 nan 0.000 0.467 90 K N 0.688 121.064 120.400 -0.040 0.000 2.103 90 K HA -0.112 4.208 4.320 0.000 0.000 0.204 90 K C 1.108 177.750 176.600 0.070 0.000 1.052 90 K CA 0.739 57.038 56.287 0.020 0.000 0.945 90 K CB 0.128 32.629 32.500 0.002 0.000 0.722 90 K HN 0.088 nan 8.250 nan 0.000 0.443 91 Q N 1.890 121.746 119.800 0.093 0.000 2.360 91 Q HA 0.187 4.527 4.340 0.000 0.000 0.254 91 Q C -2.568 173.589 176.000 0.261 0.000 0.975 91 Q CA -2.453 53.433 55.803 0.139 0.000 0.912 91 Q CB 1.091 29.887 28.738 0.096 0.000 1.212 91 Q HN -0.150 nan 8.270 nan 0.000 0.452 92 P HA -0.079 nan 4.420 nan 0.000 0.267 92 P C -1.264 176.123 177.300 0.145 0.000 1.201 92 P CA 0.382 63.566 63.100 0.141 0.000 0.775 92 P CB 0.085 31.793 31.700 0.012 0.000 0.854 93 Y N -0.335 119.939 120.300 -0.043 0.000 2.488 93 Y HA 0.589 5.139 4.550 0.000 0.000 0.325 93 Y C -0.050 175.843 175.900 -0.012 0.000 1.204 93 Y CA -1.265 56.809 58.100 -0.043 0.000 1.229 93 Y CB 0.700 39.032 38.460 -0.213 0.000 1.274 93 Y HN 0.146 nan 8.280 nan 0.000 0.493 94 N N 1.949 120.775 118.700 0.211 0.000 2.438 94 N HA 0.385 5.125 4.740 0.000 0.000 0.282 94 N C -1.688 174.009 175.510 0.310 0.000 1.037 94 N CA -0.484 52.672 53.050 0.176 0.000 0.942 94 N CB 1.861 40.447 38.487 0.165 0.000 1.136 94 N HN 0.751 nan 8.380 nan 0.000 0.481 95 L N 1.403 122.793 121.223 0.278 0.000 2.346 95 L HA 0.618 4.958 4.340 0.000 0.000 0.274 95 L C -0.658 176.416 176.870 0.340 0.000 1.007 95 L CA -0.139 54.880 54.840 0.299 0.000 0.818 95 L CB 1.951 44.123 42.059 0.189 0.000 1.284 95 L HN 0.436 nan 8.230 nan 0.000 0.424 96 T N 5.890 120.593 114.554 0.249 0.000 2.879 96 T HA 0.610 4.960 4.350 0.000 0.000 0.290 96 T C -0.616 174.179 174.700 0.158 0.000 0.993 96 T CA -0.119 62.107 62.100 0.210 0.000 0.975 96 T CB 0.973 69.921 68.868 0.133 0.000 0.981 96 T HN 0.418 nan 8.240 nan 0.000 0.439 97 I N 2.772 123.448 120.570 0.177 0.000 2.389 97 I HA 0.728 4.898 4.170 0.000 0.000 0.288 97 I C -0.074 176.045 176.117 0.002 0.000 0.999 97 I CA -0.695 60.658 61.300 0.088 0.000 1.129 97 I CB 1.459 39.566 38.000 0.177 0.000 1.288 97 I HN 0.730 nan 8.210 nan 0.000 0.444 98 A N 5.859 128.598 122.820 -0.135 0.000 2.449 98 A HA 0.793 5.113 4.320 0.000 0.000 0.302 98 A C -2.052 175.256 177.584 -0.461 0.000 1.048 98 A CA -0.412 51.469 52.037 -0.261 0.000 0.708 98 A CB 0.976 19.833 19.000 -0.237 0.000 1.274 98 A HN 0.674 nan 8.150 nan 0.000 0.410 99 W N 0.864 121.831 121.300 -0.556 0.000 2.702 99 W HA 0.733 5.393 4.660 0.000 0.000 0.331 99 W C -1.149 174.952 176.519 -0.698 0.000 1.049 99 W CA -0.141 56.902 57.345 -0.503 0.000 1.230 99 W CB 1.842 30.925 29.460 -0.627 0.000 1.408 99 W HN 0.513 nan 8.180 nan 0.000 0.492 100 F N 1.920 121.855 119.950 -0.025 0.000 2.551 100 F HA 0.512 5.039 4.527 0.000 0.000 0.316 100 F C 0.143 175.879 175.800 -0.107 0.000 1.089 100 F CA -1.355 56.603 58.000 -0.069 0.000 0.915 100 F CB 1.729 40.648 39.000 -0.135 0.000 1.186 100 F HN 0.030 nan 8.300 nan 0.000 0.456 101 R N 2.734 123.242 120.500 0.012 0.000 2.265 101 R HA 0.554 4.894 4.340 0.000 0.000 0.319 101 R C -1.075 175.173 176.300 -0.087 0.000 1.006 101 R CA -0.328 55.626 56.100 -0.243 0.000 0.880 101 R CB 0.476 30.680 30.300 -0.159 0.000 1.077 101 R HN 0.501 nan 8.270 nan 0.000 0.454 102 M N 2.739 122.248 119.600 -0.152 0.000 2.367 102 M HA 0.486 4.966 4.480 0.000 0.000 0.339 102 M C 0.621 176.904 176.300 -0.028 0.000 1.177 102 M CA -0.586 54.681 55.300 -0.056 0.000 1.068 102 M CB 1.295 33.850 32.600 -0.075 0.000 1.602 102 M HN 0.820 nan 8.290 nan 0.000 0.457 103 G N 0.402 109.222 108.800 0.033 0.000 3.257 103 G HA2 0.656 4.616 3.960 0.000 0.000 0.205 103 G HA3 0.656 4.616 3.960 0.000 0.000 0.205 103 G C -0.570 174.362 174.900 0.053 0.000 1.234 103 G CA -0.665 44.455 45.100 0.034 0.000 0.918 103 G HN 0.812 nan 8.290 nan 0.000 0.602 104 G N -0.175 108.651 108.800 0.044 0.000 2.444 104 G HA2 0.356 4.316 3.960 0.000 0.000 0.303 104 G HA3 0.356 4.316 3.960 0.000 0.000 0.303 104 G C 0.358 175.286 174.900 0.047 0.000 1.032 104 G CA 0.345 45.469 45.100 0.039 0.000 1.137 104 G HN 0.936 nan 8.290 nan 0.000 0.430 105 N N -0.623 118.121 118.700 0.073 0.000 2.727 105 N HA -0.229 4.511 4.740 0.000 0.000 0.249 105 N C -0.043 175.492 175.510 0.042 0.000 1.048 105 N CA 1.276 54.349 53.050 0.039 0.000 0.714 105 N CB -1.563 36.891 38.487 -0.056 0.000 0.959 105 N HN 1.102 nan 8.380 nan 0.000 0.544 106 c N -2.965 115.792 118.600 0.260 0.000 3.307 106 c HA 0.927 5.497 4.570 0.000 0.000 0.333 106 c C -0.771 173.551 174.090 0.386 0.000 1.291 106 c CA -0.665 55.867 56.329 0.338 0.000 1.273 106 c CB 1.430 44.034 42.510 0.156 0.000 1.580 106 c HN 0.725 nan 8.230 nan 0.000 0.481 107 A N 1.484 124.561 122.820 0.428 0.000 2.381 107 A HA 0.822 5.142 4.320 0.000 0.000 0.299 107 A C -1.019 176.820 177.584 0.425 0.000 1.049 107 A CA -0.451 51.759 52.037 0.287 0.000 0.715 107 A CB 0.663 19.633 19.000 -0.051 0.000 1.222 107 A HN 0.959 nan 8.150 nan 0.000 0.428 108 I N 3.465 124.236 120.570 0.335 0.000 2.304 108 I HA 0.300 4.470 4.170 0.000 0.000 0.291 108 I C -2.300 174.033 176.117 0.359 0.000 1.018 108 I CA -1.984 59.516 61.300 0.333 0.000 1.260 108 I CB 1.694 39.828 38.000 0.224 0.000 1.390 108 I HN 0.346 nan 8.210 nan 0.000 0.475 109 P HA 0.198 nan 4.420 nan 0.000 0.271 109 P C 0.230 177.523 177.300 -0.012 0.000 1.226 109 P CA 0.209 63.298 63.100 -0.017 0.000 0.765 109 P CB 0.883 32.613 31.700 0.050 0.000 0.835 110 I N 0.487 120.945 120.570 -0.187 0.000 2.947 110 I HA 0.099 4.269 4.170 0.000 0.000 0.263 110 I C 0.976 176.932 176.117 -0.269 0.000 1.130 110 I CA 0.901 62.138 61.300 -0.106 0.000 1.448 110 I CB 0.282 38.079 38.000 -0.340 0.000 1.222 110 I HN 0.315 nan 8.210 nan 0.000 0.453 111 T N 0.758 115.014 114.554 -0.496 0.000 2.923 111 T HA 0.639 4.989 4.350 0.000 0.000 0.311 111 T C -1.507 172.912 174.700 -0.468 0.000 1.183 111 T CA -0.430 61.209 62.100 -0.768 0.000 1.020 111 T CB 1.644 69.547 68.868 -1.608 0.000 1.165 111 T HN -0.188 nan 8.240 nan 0.000 0.482 112 V N 5.122 124.802 119.914 -0.389 0.000 2.686 112 V HA 0.623 4.743 4.120 0.000 0.000 0.306 112 V C -0.611 175.380 176.094 -0.172 0.000 1.065 112 V CA -0.762 61.406 62.300 -0.220 0.000 0.894 112 V CB 1.944 33.675 31.823 -0.154 0.000 1.004 112 V HN 0.889 nan 8.190 nan 0.000 0.424 113 M N 3.541 123.085 119.600 -0.093 0.000 2.395 113 M HA 0.613 5.093 4.480 0.000 0.000 0.307 113 M C -0.853 175.357 176.300 -0.151 0.000 1.091 113 M CA -0.427 54.783 55.300 -0.150 0.000 0.919 113 M CB 2.746 35.317 32.600 -0.048 0.000 1.662 113 M HN 0.644 nan 8.290 nan 0.000 0.440 114 E N 1.624 121.602 120.200 -0.370 0.000 2.288 114 E HA 0.659 5.009 4.350 0.000 0.000 0.268 114 E C -1.941 174.388 176.600 -0.450 0.000 0.885 114 E CA -0.699 55.577 56.400 -0.207 0.000 0.767 114 E CB 2.674 32.334 29.700 -0.068 0.000 1.220 114 E HN 0.437 nan 8.360 nan 0.000 0.427 115 Y N -0.372 119.921 120.300 -0.011 0.000 2.544 115 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 115 Y C 0.027 175.884 175.900 -0.071 0.000 1.062 115 Y CA -0.792 57.278 58.100 -0.051 0.000 1.023 115 Y CB 2.448 40.874 38.460 -0.056 0.000 1.308 115 Y HN 0.411 nan 8.280 nan 0.000 0.457 116 T N 0.150 114.728 114.554 0.040 0.000 2.787 116 T HA 0.392 4.742 4.350 0.000 0.000 0.297 116 T C -1.023 173.631 174.700 -0.077 0.000 1.221 116 T CA -0.712 61.375 62.100 -0.022 0.000 1.006 116 T CB 1.015 69.893 68.868 0.017 0.000 1.328 116 T HN 0.756 nan 8.240 nan 0.000 0.509 117 E N 0.169 120.325 120.200 -0.074 0.000 2.328 117 E HA -0.181 4.169 4.350 0.000 0.000 0.233 117 E C -0.641 175.844 176.600 -0.191 0.000 1.219 117 E CA 0.105 56.452 56.400 -0.088 0.000 0.717 117 E CB -1.957 27.722 29.700 -0.035 0.000 1.210 117 E HN 0.493 nan 8.360 nan 0.000 0.381 118 c N 1.075 119.425 118.600 -0.416 0.000 2.499 118 c HA 0.317 4.887 4.570 0.000 0.000 0.386 118 c C 1.132 174.880 174.090 -0.570 0.000 1.293 118 c CA -0.520 55.385 56.329 -0.707 0.000 1.884 118 c CB 0.660 42.203 42.510 -1.612 0.000 2.509 118 c HN 0.445 nan 8.230 nan 0.000 0.566 119 S N 1.829 117.377 115.700 -0.253 0.000 2.513 119 S HA 0.281 4.751 4.470 0.000 0.000 0.276 119 S C 0.491 175.132 174.600 0.069 0.000 1.254 119 S CA -0.446 57.736 58.200 -0.030 0.000 1.053 119 S CB 0.243 63.450 63.200 0.012 0.000 0.958 119 S HN 0.665 nan 8.310 nan 0.000 0.491 120 Y N 3.428 123.833 120.300 0.176 0.000 2.569 120 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 120 Y C 2.208 178.151 175.900 0.072 0.000 1.144 120 Y CA 0.971 59.163 58.100 0.154 0.000 1.321 120 Y CB -0.182 38.331 38.460 0.088 0.000 0.982 120 Y HN 0.771 nan 8.280 nan 0.000 0.558 121 N N -0.139 118.668 118.700 0.179 0.000 2.322 121 N HA -0.022 4.719 4.740 0.000 0.000 0.194 121 N C -0.265 175.283 175.510 0.065 0.000 1.126 121 N CA 0.253 53.364 53.050 0.102 0.000 0.845 121 N CB 0.107 38.640 38.487 0.077 0.000 0.976 121 N HN 0.100 nan 8.380 nan 0.000 0.475 122 K N -0.104 120.333 120.400 0.062 0.000 2.350 122 K HA 0.340 4.660 4.320 0.000 0.000 0.241 122 K C -0.347 176.271 176.600 0.031 0.000 0.994 122 K CA -0.783 55.523 56.287 0.032 0.000 0.839 122 K CB 1.910 34.416 32.500 0.010 0.000 1.244 122 K HN -0.084 nan 8.250 nan 0.000 0.443 123 S N 1.127 116.836 115.700 0.014 0.000 2.558 123 S HA -0.053 4.417 4.470 0.000 0.000 0.287 123 S C 0.197 174.797 174.600 0.001 0.000 1.321 123 S CA -0.426 57.777 58.200 0.005 0.000 1.048 123 S CB 0.090 63.291 63.200 0.002 0.000 0.844 123 S HN 0.395 nan 8.310 nan 0.000 0.512 124 L N 3.251 124.467 121.223 -0.012 0.000 2.640 124 L HA 0.293 4.633 4.340 0.000 0.000 0.280 124 L C 1.312 178.118 176.870 -0.108 0.000 1.229 124 L CA 1.721 56.542 54.840 -0.032 0.000 0.919 124 L CB -0.772 41.251 42.059 -0.060 0.000 1.168 124 L HN 0.949 nan 8.230 nan 0.000 0.496 125 G N 3.211 111.889 108.800 -0.204 0.000 2.148 125 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 125 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 125 G C 0.463 175.281 174.900 -0.137 0.000 0.981 125 G CA 0.251 45.069 45.100 -0.471 0.000 0.670 125 G HN 1.395 nan 8.290 nan 0.000 0.528 126 A N -0.093 122.686 122.820 -0.069 0.000 3.094 126 A HA 0.613 4.933 4.320 0.000 0.000 0.288 126 A C 0.704 178.271 177.584 -0.028 0.000 1.519 126 A CA 0.449 52.478 52.037 -0.014 0.000 1.227 126 A CB -0.384 18.610 19.000 -0.010 0.000 1.175 126 A HN 0.841 nan 8.150 nan 0.000 0.568 127 c N 1.512 120.114 118.600 0.004 0.000 2.454 127 c HA 0.554 5.124 4.570 0.000 0.000 0.336 127 c C -1.009 173.080 174.090 -0.001 0.000 1.189 127 c CA -0.937 55.377 56.329 -0.025 0.000 1.877 127 c CB 1.800 44.312 42.510 0.003 0.000 2.348 127 c HN 0.642 nan 8.230 nan 0.000 0.508 128 P HA 0.085 nan 4.420 nan 0.000 0.229 128 P C -0.169 177.109 177.300 -0.036 0.000 1.160 128 P CA 1.229 64.313 63.100 -0.028 0.000 0.777 128 P CB 0.304 31.985 31.700 -0.031 0.000 0.814 129 I N 0.064 120.610 120.570 -0.040 0.000 2.478 129 I HA 0.365 4.535 4.170 0.000 0.000 0.287 129 I C -0.008 176.062 176.117 -0.078 0.000 1.042 129 I CA -0.759 60.499 61.300 -0.070 0.000 1.067 129 I CB 2.308 40.255 38.000 -0.088 0.000 1.233 129 I HN -0.289 nan 8.210 nan 0.000 0.431 130 R N 2.922 123.342 120.500 -0.133 0.000 2.651 130 R HA 0.514 4.854 4.340 0.000 0.000 0.278 130 R C -0.640 175.504 176.300 -0.260 0.000 1.010 130 R CA -0.922 55.033 56.100 -0.242 0.000 0.896 130 R CB 2.240 32.388 30.300 -0.253 0.000 1.211 130 R HN 0.652 nan 8.270 nan 0.000 0.456 131 T N -0.312 114.060 114.554 -0.303 0.000 2.860 131 T HA 0.103 4.453 4.350 0.000 0.000 0.299 131 T C 0.269 174.809 174.700 -0.266 0.000 1.045 131 T CA -0.785 61.157 62.100 -0.263 0.000 1.071 131 T CB 0.627 69.371 68.868 -0.206 0.000 0.985 131 T HN 0.393 nan 8.240 nan 0.000 0.537 132 Q N 2.132 121.768 119.800 -0.273 0.000 2.300 132 Q HA 0.248 4.588 4.340 0.000 0.000 0.280 132 Q C -2.375 173.541 176.000 -0.140 0.000 1.033 132 Q CA -1.045 54.628 55.803 -0.216 0.000 0.903 132 Q CB -0.370 28.199 28.738 -0.282 0.000 1.195 132 Q HN 0.468 nan 8.270 nan 0.000 0.386 133 P HA -0.069 nan 4.420 nan 0.000 0.261 133 P C -0.725 176.586 177.300 0.019 0.000 1.183 133 P CA 0.325 63.413 63.100 -0.019 0.000 0.761 133 P CB 0.616 32.420 31.700 0.174 0.000 0.785 134 R N 3.000 123.431 120.500 -0.115 0.000 2.404 134 R HA 0.447 4.787 4.340 0.000 0.000 0.291 134 R C -0.722 175.472 176.300 -0.175 0.000 1.025 134 R CA -0.170 55.893 56.100 -0.063 0.000 0.991 134 R CB 0.775 31.035 30.300 -0.066 0.000 1.053 134 R HN 0.583 nan 8.270 nan 0.000 0.479 135 W N 0.718 121.995 121.300 -0.039 0.000 3.127 135 W HA 0.351 5.011 4.660 0.000 0.000 0.330 135 W C -0.151 176.322 176.519 -0.076 0.000 1.187 135 W CA -0.485 56.843 57.345 -0.028 0.000 1.198 135 W CB 1.766 31.214 29.460 -0.019 0.000 1.408 135 W HN 0.307 nan 8.180 nan 0.000 0.529 136 N N 1.170 119.999 118.700 0.215 0.000 2.336 136 N HA 0.279 5.019 4.740 0.000 0.000 0.290 136 N C -0.291 175.271 175.510 0.087 0.000 1.058 136 N CA -0.618 52.346 53.050 -0.143 0.000 0.865 136 N CB 1.433 39.689 38.487 -0.385 0.000 1.581 136 N HN 0.686 nan 8.380 nan 0.000 0.480 137 Y N -0.207 120.286 120.300 0.322 0.000 3.299 137 Y HA -0.421 4.129 4.550 0.000 0.000 0.448 137 Y C 0.480 176.531 175.900 0.252 0.000 1.224 137 Y CA 1.316 59.597 58.100 0.301 0.000 2.431 137 Y CB -1.262 37.406 38.460 0.347 0.000 0.866 137 Y HN 0.563 nan 8.280 nan 0.000 0.499 138 Y N 1.162 121.611 120.300 0.249 0.000 2.444 138 Y HA 0.091 4.641 4.550 0.000 0.000 0.249 138 Y C 1.900 177.440 175.900 -0.601 0.000 1.134 138 Y CA 0.132 58.122 58.100 -0.183 0.000 1.261 138 Y CB -0.005 38.574 38.460 0.198 0.000 1.143 138 Y HN 0.434 nan 8.280 nan 0.000 0.523 139 D N -1.419 118.816 120.400 -0.274 0.000 2.309 139 D HA -0.120 4.520 4.640 0.000 0.000 0.212 139 D C 1.429 177.420 176.300 -0.515 0.000 0.968 139 D CA 1.054 54.585 54.000 -0.783 0.000 0.882 139 D CB -0.061 40.355 40.800 -0.639 0.000 0.918 139 D HN 0.167 nan 8.370 nan 0.000 0.503 140 S N -0.416 115.131 115.700 -0.256 0.000 2.496 140 S HA 0.052 4.522 4.470 0.000 0.000 0.224 140 S C 0.930 175.529 174.600 -0.002 0.000 0.996 140 S CA 0.176 58.336 58.200 -0.067 0.000 0.927 140 S CB -0.180 63.071 63.200 0.085 0.000 0.774 140 S HN 0.571 nan 8.310 nan 0.000 0.524 141 F N -0.762 119.108 119.950 -0.133 0.000 2.899 141 F HA 0.599 5.126 4.527 0.000 0.000 0.337 141 F C -0.094 175.640 175.800 -0.110 0.000 1.129 141 F CA -0.757 57.173 58.000 -0.116 0.000 1.128 141 F CB 0.140 39.071 39.000 -0.115 0.000 1.154 141 F HN -0.181 nan 8.300 nan 0.000 0.531 142 S N 0.796 116.161 115.700 -0.558 0.000 2.599 142 S HA 0.960 5.431 4.470 0.000 0.000 0.287 142 S C -0.649 173.607 174.600 -0.572 0.000 1.105 142 S CA -0.348 57.484 58.200 -0.613 0.000 0.899 142 S CB 1.900 64.689 63.200 -0.685 0.000 1.100 142 S HN 0.588 nan 8.310 nan 0.000 0.482 143 A N 0.720 123.254 122.820 -0.477 0.000 2.581 143 A HA 0.821 5.141 4.320 0.000 0.000 0.290 143 A C -0.814 176.649 177.584 -0.201 0.000 1.119 143 A CA -0.706 51.229 52.037 -0.171 0.000 0.670 143 A CB 0.504 19.447 19.000 -0.096 0.000 1.280 143 A HN 1.342 nan 8.150 nan 0.000 0.425 144 V N -0.060 119.870 119.914 0.026 0.000 2.743 144 V HA 0.757 4.877 4.120 0.000 0.000 0.301 144 V C 0.565 176.658 176.094 -0.003 0.000 1.057 144 V CA 0.091 62.383 62.300 -0.012 0.000 1.006 144 V CB 0.974 32.868 31.823 0.118 0.000 1.024 144 V HN 1.647 nan 8.190 nan 0.000 0.473 145 S N 2.152 117.848 115.700 -0.008 0.000 2.596 145 S HA 0.206 4.676 4.470 0.000 0.000 0.260 145 S C 0.825 175.454 174.600 0.049 0.000 1.336 145 S CA 0.227 58.434 58.200 0.012 0.000 0.993 145 S CB 0.424 63.631 63.200 0.012 0.000 0.923 145 S HN 0.848 nan 8.310 nan 0.000 0.567 146 E N 1.067 121.293 120.200 0.043 0.000 2.118 146 E HA -0.206 4.144 4.350 0.000 0.000 0.195 146 E C 1.178 177.811 176.600 0.054 0.000 0.992 146 E CA 1.535 57.964 56.400 0.048 0.000 0.804 146 E CB -0.306 29.416 29.700 0.037 0.000 0.741 146 E HN 0.896 nan 8.360 nan 0.000 0.458 147 D N -0.375 120.057 120.400 0.054 0.000 2.349 147 D HA -0.085 4.555 4.640 0.000 0.000 0.224 147 D C -0.067 176.277 176.300 0.073 0.000 1.029 147 D CA 0.316 54.349 54.000 0.055 0.000 0.879 147 D CB -0.483 40.346 40.800 0.049 0.000 0.906 147 D HN 0.184 nan 8.370 nan 0.000 0.528 148 N N -1.640 117.120 118.700 0.099 0.000 2.936 148 N HA -0.174 4.566 4.740 0.000 0.000 0.236 148 N C 0.020 175.646 175.510 0.193 0.000 0.930 148 N CA 0.712 53.847 53.050 0.142 0.000 0.966 148 N CB -0.840 37.719 38.487 0.120 0.000 1.090 148 N HN 0.129 nan 8.380 nan 0.000 0.592 149 L N -0.483 120.850 121.223 0.184 0.000 2.766 149 L HA 0.432 4.772 4.340 0.000 0.000 0.242 149 L C 1.322 178.409 176.870 0.361 0.000 1.136 149 L CA 0.709 55.689 54.840 0.234 0.000 0.933 149 L CB 0.212 42.358 42.059 0.144 0.000 1.241 149 L HN 0.254 nan 8.230 nan 0.000 0.522 150 G N -1.792 107.168 108.800 0.267 0.000 2.489 150 G HA2 0.459 4.419 3.960 0.000 0.000 0.327 150 G HA3 0.459 4.419 3.960 0.000 0.000 0.327 150 G C -1.729 173.125 174.900 -0.077 0.000 1.189 150 G CA -0.296 44.895 45.100 0.151 0.000 0.962 150 G HN -0.127 nan 8.290 nan 0.000 0.486 151 F N 1.050 120.600 119.950 -0.668 0.000 2.499 151 F HA 0.627 5.154 4.527 0.000 0.000 0.333 151 F C -1.023 174.419 175.800 -0.597 0.000 1.138 151 F CA -1.053 56.362 58.000 -0.974 0.000 0.945 151 F CB 1.988 39.775 39.000 -2.021 0.000 1.181 151 F HN 0.385 nan 8.300 nan 0.000 0.435 152 L N 6.959 127.725 121.223 -0.762 0.000 2.341 152 L HA 0.692 5.032 4.340 0.000 0.000 0.278 152 L C -1.461 175.001 176.870 -0.679 0.000 1.005 152 L CA -0.424 54.080 54.840 -0.561 0.000 0.818 152 L CB 1.555 43.364 42.059 -0.416 0.000 1.259 152 L HN 0.660 nan 8.230 nan 0.000 0.418 153 M N 4.645 123.965 119.600 -0.466 0.000 2.326 153 M HA 0.440 4.920 4.480 0.000 0.000 0.306 153 M C -1.372 174.791 176.300 -0.228 0.000 1.054 153 M CA -0.605 54.560 55.300 -0.225 0.000 0.922 153 M CB 1.916 34.585 32.600 0.114 0.000 1.632 153 M HN 0.489 nan 8.290 nan 0.000 0.436 154 H N 1.728 120.865 119.070 0.112 0.000 2.476 154 H HA 0.416 4.972 4.556 0.000 0.000 0.328 154 H C 0.335 175.596 175.328 -0.111 0.000 1.073 154 H CA -0.183 55.868 56.048 0.006 0.000 1.229 154 H CB 1.686 31.333 29.762 -0.192 0.000 1.432 154 H HN 1.007 nan 8.280 nan 0.000 0.477 155 A N 3.799 126.673 122.820 0.090 0.000 2.511 155 A HA -0.151 4.169 4.320 0.000 0.000 0.297 155 A C -2.130 175.405 177.584 -0.082 0.000 1.476 155 A CA -0.127 51.919 52.037 0.015 0.000 0.757 155 A CB -1.766 17.115 19.000 -0.197 0.000 1.072 155 A HN 0.427 nan 8.150 nan 0.000 0.413 156 P HA 0.403 nan 4.420 nan 0.000 0.271 156 P C 0.417 177.710 177.300 -0.012 0.000 1.216 156 P CA 0.610 63.632 63.100 -0.129 0.000 0.776 156 P CB 0.797 32.622 31.700 0.207 0.000 0.881 157 A N 3.361 126.039 122.820 -0.235 0.000 2.561 157 A HA -0.088 4.232 4.320 0.000 0.000 0.234 157 A C 1.130 178.734 177.584 0.034 0.000 1.055 157 A CA -0.185 51.802 52.037 -0.082 0.000 0.756 157 A CB -0.802 18.100 19.000 -0.163 0.000 0.986 157 A HN 0.601 nan 8.150 nan 0.000 0.505 158 F N 1.215 121.057 119.950 -0.181 0.000 2.141 158 F HA -0.235 4.292 4.527 0.000 0.000 0.300 158 F C 1.767 177.324 175.800 -0.405 0.000 1.079 158 F CA 2.679 60.413 58.000 -0.445 0.000 1.264 158 F CB -0.169 38.697 39.000 -0.223 0.000 1.011 158 F HN 0.758 nan 8.300 nan 0.000 0.487 159 E N -1.003 119.094 120.200 -0.173 0.000 2.478 159 E HA -0.079 4.271 4.350 0.000 0.000 0.198 159 E C 2.098 178.661 176.600 -0.062 0.000 1.046 159 E CA 1.068 57.372 56.400 -0.160 0.000 0.870 159 E CB -0.597 29.077 29.700 -0.043 0.000 0.818 159 E HN 0.536 nan 8.360 nan 0.000 0.527 160 T N -1.866 112.708 114.554 0.034 0.000 3.072 160 T HA 0.104 4.454 4.350 0.000 0.000 0.266 160 T C 1.109 176.042 174.700 0.388 0.000 1.127 160 T CA 0.292 62.596 62.100 0.340 0.000 1.107 160 T CB -0.167 69.009 68.868 0.513 0.000 0.910 160 T HN 0.121 nan 8.240 nan 0.000 0.513 161 A N 0.781 123.668 122.820 0.112 0.000 2.520 161 A HA 0.610 4.930 4.320 0.000 0.000 0.245 161 A C 1.009 178.674 177.584 0.135 0.000 1.072 161 A CA 0.282 52.418 52.037 0.164 0.000 0.761 161 A CB -0.659 18.280 19.000 -0.102 0.000 1.004 161 A HN 1.172 nan 8.150 nan 0.000 0.499 162 G N 0.558 109.493 108.800 0.225 0.000 2.398 162 G HA2 0.427 4.387 3.960 0.000 0.000 0.251 162 G HA3 0.427 4.387 3.960 0.000 0.000 0.251 162 G C -0.685 174.310 174.900 0.158 0.000 1.277 162 G CA -0.023 45.143 45.100 0.111 0.000 0.927 162 G HN 0.963 nan 8.290 nan 0.000 0.477 163 T N 0.790 115.333 114.554 -0.017 0.000 2.797 163 T HA 0.688 5.038 4.350 0.000 0.000 0.279 163 T C -1.400 173.223 174.700 -0.128 0.000 0.991 163 T CA 0.031 62.158 62.100 0.045 0.000 0.979 163 T CB 1.059 69.935 68.868 0.013 0.000 0.943 163 T HN 0.393 nan 8.240 nan 0.000 0.444 164 Y N 1.691 122.091 120.300 0.168 0.000 2.509 164 Y HA 0.705 5.255 4.550 0.000 0.000 0.341 164 Y C -0.502 175.522 175.900 0.206 0.000 1.038 164 Y CA -1.472 56.741 58.100 0.189 0.000 1.089 164 Y CB 1.279 39.870 38.460 0.219 0.000 1.241 164 Y HN 0.331 nan 8.280 nan 0.000 0.468 165 L N 2.874 124.251 121.223 0.258 0.000 2.356 165 L HA 0.498 4.838 4.340 0.000 0.000 0.277 165 L C -0.438 176.356 176.870 -0.127 0.000 0.996 165 L CA -0.905 53.972 54.840 0.063 0.000 0.822 165 L CB 1.725 43.733 42.059 -0.083 0.000 1.256 165 L HN 0.592 nan 8.230 nan 0.000 0.413 166 R N 4.298 124.542 120.500 -0.425 0.000 2.229 166 R HA 0.579 4.919 4.340 0.000 0.000 0.328 166 R C -1.423 174.589 176.300 -0.479 0.000 1.009 166 R CA -0.499 55.007 56.100 -0.991 0.000 0.864 166 R CB 0.769 30.353 30.300 -1.193 0.000 1.085 166 R HN 0.677 nan 8.270 nan 0.000 0.453 167 L N 5.921 126.913 121.223 -0.386 0.000 2.319 167 L HA 0.447 4.788 4.340 0.000 0.000 0.281 167 L C -1.383 175.381 176.870 -0.177 0.000 1.005 167 L CA -0.850 53.860 54.840 -0.217 0.000 0.828 167 L CB 1.707 43.723 42.059 -0.071 0.000 1.227 167 L HN 0.407 nan 8.230 nan 0.000 0.415 168 V N 4.783 124.607 119.914 -0.150 0.000 2.417 168 V HA 0.462 4.582 4.120 0.000 0.000 0.291 168 V C -0.322 175.763 176.094 -0.015 0.000 1.024 168 V CA -0.687 61.592 62.300 -0.036 0.000 0.861 168 V CB 1.559 33.405 31.823 0.038 0.000 0.985 168 V HN 0.686 nan 8.190 nan 0.000 0.436 169 K N 5.215 125.662 120.400 0.078 0.000 2.502 169 K HA 0.669 4.989 4.320 0.000 0.000 0.254 169 K C -1.546 175.186 176.600 0.220 0.000 0.947 169 K CA -0.560 55.797 56.287 0.116 0.000 0.834 169 K CB 1.447 33.985 32.500 0.063 0.000 1.112 169 K HN 0.687 nan 8.250 nan 0.000 0.427 170 I N 5.308 126.076 120.570 0.330 0.000 2.354 170 I HA 0.214 4.384 4.170 0.000 0.000 0.286 170 I C 0.082 176.342 176.117 0.238 0.000 1.007 170 I CA -0.715 60.724 61.300 0.231 0.000 1.167 170 I CB 1.232 39.255 38.000 0.039 0.000 1.320 170 I HN 0.876 nan 8.210 nan 0.000 0.458 171 N N 4.157 122.987 118.700 0.217 0.000 1.241 171 N HA -0.287 4.453 4.740 0.000 0.000 0.135 171 N C 0.485 176.095 175.510 0.167 0.000 0.723 171 N CA 1.906 55.068 53.050 0.187 0.000 0.950 171 N CB -0.539 38.057 38.487 0.183 0.000 1.215 171 N HN 0.615 nan 8.380 nan 0.000 0.520 172 D N -0.719 119.778 120.400 0.162 0.000 2.339 172 D HA 0.080 4.720 4.640 0.000 0.000 0.217 172 D C 0.275 176.669 176.300 0.158 0.000 1.050 172 D CA -0.058 54.020 54.000 0.130 0.000 0.856 172 D CB -0.162 40.699 40.800 0.102 0.000 0.922 172 D HN 0.348 nan 8.370 nan 0.000 0.518 173 W N 1.872 123.178 121.300 0.010 0.000 2.272 173 W HA 0.273 4.933 4.660 0.000 0.000 0.318 173 W C -0.425 176.084 176.519 -0.017 0.000 1.255 173 W CA 0.248 57.588 57.345 -0.007 0.000 1.200 173 W CB 0.920 30.372 29.460 -0.015 0.000 1.170 173 W HN -0.385 nan 8.180 nan 0.000 0.549 174 T N 5.896 120.010 114.554 -0.733 0.000 2.921 174 T HA 0.180 4.530 4.350 0.000 0.000 0.297 174 T C -1.484 172.579 174.700 -1.061 0.000 1.013 174 T CA -0.702 60.977 62.100 -0.702 0.000 0.990 174 T CB 1.518 70.169 68.868 -0.362 0.000 1.023 174 T HN 0.445 nan 8.240 nan 0.000 0.447 175 E N 3.737 123.409 120.200 -0.880 0.000 2.185 175 E HA 0.493 4.843 4.350 0.000 0.000 0.261 175 E C -1.065 175.320 176.600 -0.358 0.000 0.879 175 E CA -0.566 55.457 56.400 -0.628 0.000 0.756 175 E CB 0.937 30.323 29.700 -0.523 0.000 1.152 175 E HN 0.546 nan 8.360 nan 0.000 0.416 176 I N 3.495 123.885 120.570 -0.300 0.000 2.359 176 I HA 0.280 4.450 4.170 0.000 0.000 0.294 176 I C -0.295 175.702 176.117 -0.201 0.000 0.987 176 I CA -0.427 60.721 61.300 -0.252 0.000 1.225 176 I CB 2.012 39.852 38.000 -0.267 0.000 1.366 176 I HN 0.426 nan 8.210 nan 0.000 0.466 177 T N 5.388 119.830 114.554 -0.187 0.000 2.841 177 T HA 0.323 4.673 4.350 0.000 0.000 0.283 177 T C -0.659 173.923 174.700 -0.197 0.000 1.000 177 T CA -0.621 61.373 62.100 -0.177 0.000 0.977 177 T CB 1.830 70.616 68.868 -0.136 0.000 0.979 177 T HN 0.549 nan 8.240 nan 0.000 0.446 178 Q N 2.309 121.945 119.800 -0.273 0.000 2.282 178 Q HA 0.624 4.964 4.340 0.000 0.000 0.260 178 Q C -1.729 174.048 176.000 -0.371 0.000 0.964 178 Q CA -0.689 55.000 55.803 -0.191 0.000 0.880 178 Q CB 0.828 29.467 28.738 -0.165 0.000 1.286 178 Q HN 0.577 nan 8.270 nan 0.000 0.445 179 F N 3.591 123.602 119.950 0.102 0.000 2.518 179 F HA 0.485 5.012 4.527 0.000 0.000 0.323 179 F C -0.330 175.557 175.800 0.145 0.000 1.129 179 F CA -0.722 57.363 58.000 0.141 0.000 0.920 179 F CB 1.528 40.679 39.000 0.251 0.000 1.160 179 F HN 0.412 nan 8.300 nan 0.000 0.440 180 I N 5.302 125.985 120.570 0.188 0.000 2.330 180 I HA 0.260 4.430 4.170 0.000 0.000 0.286 180 I C -0.977 175.324 176.117 0.307 0.000 1.025 180 I CA -0.755 60.671 61.300 0.210 0.000 1.197 180 I CB 1.323 39.387 38.000 0.105 0.000 1.358 180 I HN 0.340 nan 8.210 nan 0.000 0.467 181 L N 7.413 128.848 121.223 0.353 0.000 2.289 181 L HA 0.467 4.807 4.340 0.000 0.000 0.285 181 L C -0.266 176.773 176.870 0.282 0.000 1.049 181 L CA 0.256 55.282 54.840 0.310 0.000 0.804 181 L CB 1.240 43.494 42.059 0.325 0.000 1.195 181 L HN 0.570 nan 8.230 nan 0.000 0.428 182 E N 3.858 124.196 120.200 0.230 0.000 2.222 182 E HA 0.316 4.666 4.350 0.000 0.000 0.267 182 E C -1.304 175.418 176.600 0.204 0.000 0.884 182 E CA -0.690 55.837 56.400 0.211 0.000 0.764 182 E CB 0.954 30.753 29.700 0.165 0.000 1.169 182 E HN 0.722 nan 8.360 nan 0.000 0.413 183 H N 3.014 122.133 119.070 0.082 0.000 2.473 183 H HA 0.167 4.723 4.556 0.000 0.000 0.327 183 H C 0.656 176.073 175.328 0.148 0.000 1.105 183 H CA -0.364 55.764 56.048 0.135 0.000 1.280 183 H CB 2.078 31.980 29.762 0.233 0.000 1.450 183 H HN 0.499 nan 8.280 nan 0.000 0.492 184 R N 2.533 123.146 120.500 0.189 0.000 2.140 184 R HA 0.134 4.474 4.340 0.000 0.000 0.213 184 R C 0.540 176.928 176.300 0.147 0.000 1.059 184 R CA 0.533 56.709 56.100 0.127 0.000 1.000 184 R CB 0.263 30.581 30.300 0.030 0.000 0.910 184 R HN 0.632 nan 8.270 nan 0.000 0.455 185 A N 0.690 123.616 122.820 0.176 0.000 2.296 185 A HA 0.192 4.512 4.320 0.000 0.000 0.264 185 A C 0.201 177.832 177.584 0.078 0.000 1.097 185 A CA -0.385 51.719 52.037 0.112 0.000 0.811 185 A CB 0.452 19.514 19.000 0.103 0.000 1.072 185 A HN 0.188 nan 8.150 nan 0.000 0.495 186 K N -0.076 120.283 120.400 -0.069 0.000 2.365 186 K HA 0.148 4.468 4.320 0.000 0.000 0.197 186 K C 0.858 177.036 176.600 -0.704 0.000 1.042 186 K CA 1.067 57.213 56.287 -0.236 0.000 0.987 186 K CB -0.144 32.260 32.500 -0.161 0.000 0.779 186 K HN 0.840 nan 8.250 nan 0.000 0.484 187 G N -0.481 107.966 108.800 -0.588 0.000 2.650 187 G HA2 0.260 4.220 3.960 0.000 0.000 0.310 187 G HA3 0.260 4.220 3.960 0.000 0.000 0.310 187 G C -1.212 173.560 174.900 -0.214 0.000 1.270 187 G CA -0.632 44.022 45.100 -0.743 0.000 0.810 187 G HN -0.049 nan 8.290 nan 0.000 0.493 188 S N -1.143 114.490 115.700 -0.112 0.000 2.592 188 S HA 0.375 4.845 4.470 0.000 0.000 0.271 188 S C 0.604 175.207 174.600 0.005 0.000 1.326 188 S CA -0.302 57.913 58.200 0.024 0.000 1.024 188 S CB 1.243 64.443 63.200 0.001 0.000 0.921 188 S HN 0.911 nan 8.310 nan 0.000 0.527 189 c N 3.330 121.961 118.600 0.051 0.000 2.665 189 c HA 0.087 4.657 4.570 0.000 0.000 0.416 189 c C 2.115 176.181 174.090 -0.040 0.000 1.305 189 c CA -0.256 56.102 56.329 0.047 0.000 1.903 189 c CB -0.568 42.015 42.510 0.123 0.000 2.704 189 c HN 1.069 nan 8.230 nan 0.000 0.629 190 K N 2.779 123.105 120.400 -0.124 0.000 2.280 190 K HA -0.167 4.153 4.320 0.000 0.000 0.202 190 K C 0.785 177.202 176.600 -0.306 0.000 1.047 190 K CA 1.996 58.126 56.287 -0.262 0.000 0.942 190 K CB -0.303 31.954 32.500 -0.406 0.000 0.739 190 K HN 0.892 nan 8.250 nan 0.000 0.457 191 Y N 1.401 121.680 120.300 -0.035 0.000 2.466 191 Y HA 0.292 4.842 4.550 0.000 0.000 0.272 191 Y C 1.027 176.830 175.900 -0.163 0.000 1.169 191 Y CA -0.493 57.557 58.100 -0.083 0.000 1.285 191 Y CB 0.305 38.729 38.460 -0.060 0.000 1.078 191 Y HN 0.098 nan 8.280 nan 0.000 0.523 192 A N 1.402 124.196 122.820 -0.044 0.000 2.540 192 A HA 0.157 4.477 4.320 0.000 0.000 0.239 192 A C 0.191 177.673 177.584 -0.170 0.000 1.061 192 A CA -0.239 51.706 52.037 -0.154 0.000 0.758 192 A CB 0.009 18.925 19.000 -0.141 0.000 0.991 192 A HN 0.190 nan 8.150 nan 0.000 0.502 193 L N 3.186 124.255 121.223 -0.255 0.000 2.464 193 L HA 0.292 4.632 4.340 0.000 0.000 0.264 193 L C -1.637 175.125 176.870 -0.180 0.000 1.199 193 L CA -0.999 53.741 54.840 -0.167 0.000 0.818 193 L CB -0.137 41.884 42.059 -0.064 0.000 1.102 193 L HN 0.542 nan 8.230 nan 0.000 0.473 194 P HA 0.189 nan 4.420 nan 0.000 0.275 194 P C -0.887 176.417 177.300 0.007 0.000 1.228 194 P CA -0.403 62.679 63.100 -0.031 0.000 0.786 194 P CB 1.312 33.022 31.700 0.015 0.000 0.927 195 L N 4.050 125.265 121.223 -0.014 0.000 2.372 195 L HA 0.395 4.735 4.340 0.000 0.000 0.273 195 L C -0.246 176.639 176.870 0.025 0.000 0.989 195 L CA -0.532 54.321 54.840 0.022 0.000 0.841 195 L CB 1.014 43.041 42.059 -0.055 0.000 1.225 195 L HN 0.431 nan 8.230 nan 0.000 0.414 196 R N 5.972 126.513 120.500 0.070 0.000 2.443 196 R HA 0.516 4.856 4.340 0.000 0.000 0.287 196 R C -0.874 175.406 176.300 -0.032 0.000 1.425 196 R CA -0.331 55.794 56.100 0.043 0.000 1.300 196 R CB 1.374 31.727 30.300 0.087 0.000 1.129 196 R HN 0.512 nan 8.270 nan 0.000 0.577 197 I N 4.450 124.918 120.570 -0.169 0.000 2.330 197 I HA 0.318 4.488 4.170 0.000 0.000 0.289 197 I C -1.661 174.327 176.117 -0.214 0.000 1.001 197 I CA -2.142 58.894 61.300 -0.440 0.000 1.193 197 I CB 1.316 39.065 38.000 -0.419 0.000 1.345 197 I HN 0.221 nan 8.210 nan 0.000 0.461 198 P HA 0.250 nan 4.420 nan 0.000 0.272 198 P C -2.295 174.981 177.300 -0.040 0.000 1.223 198 P CA -1.336 61.739 63.100 -0.042 0.000 0.784 198 P CB 0.263 31.980 31.700 0.028 0.000 0.923 199 P HA -0.161 nan 4.420 nan 0.000 0.216 199 P C 1.563 178.871 177.300 0.013 0.000 1.150 199 P CA 1.622 64.721 63.100 -0.002 0.000 0.837 199 P CB -0.265 31.437 31.700 0.003 0.000 0.786 200 S N -0.947 114.767 115.700 0.023 0.000 2.515 200 S HA 0.054 4.524 4.470 0.000 0.000 0.231 200 S C 1.929 176.564 174.600 0.057 0.000 0.987 200 S CA 0.706 58.927 58.200 0.035 0.000 0.936 200 S CB -1.065 62.157 63.200 0.037 0.000 0.766 200 S HN 0.114 nan 8.310 nan 0.000 0.528 201 A N 0.217 123.079 122.820 0.070 0.000 2.066 201 A HA 0.132 4.452 4.320 0.000 0.000 0.218 201 A C 1.335 178.995 177.584 0.126 0.000 1.157 201 A CA 0.519 52.632 52.037 0.127 0.000 0.670 201 A CB -1.075 17.990 19.000 0.108 0.000 0.804 201 A HN 0.642 nan 8.150 nan 0.000 0.453 202 c N 2.171 120.823 118.600 0.086 0.000 2.416 202 c HA 0.525 5.095 4.570 0.000 0.000 0.355 202 c C 0.209 174.365 174.090 0.110 0.000 1.211 202 c CA -0.860 55.537 56.329 0.114 0.000 1.699 202 c CB -2.225 40.332 42.510 0.078 0.000 2.310 202 c HN 0.428 nan 8.230 nan 0.000 0.539 203 L N 6.471 127.789 121.223 0.158 0.000 2.325 203 L HA 0.464 4.804 4.340 0.000 0.000 0.279 203 L C 0.807 177.761 176.870 0.141 0.000 1.054 203 L CA -0.110 54.765 54.840 0.057 0.000 0.804 203 L CB 1.371 43.335 42.059 -0.159 0.000 1.200 203 L HN 0.707 nan 8.230 nan 0.000 0.436 204 S N 1.424 117.125 115.700 0.001 0.000 2.632 204 S HA 0.360 4.830 4.470 0.000 0.000 0.267 204 S C -1.983 172.573 174.600 -0.075 0.000 1.276 204 S CA -1.198 56.957 58.200 -0.074 0.000 0.998 204 S CB 1.310 64.445 63.200 -0.109 0.000 0.953 204 S HN 0.394 nan 8.310 nan 0.000 0.547 205 P HA -0.179 nan 4.420 nan 0.000 0.216 205 P C 1.565 178.837 177.300 -0.048 0.000 1.150 205 P CA 1.352 64.267 63.100 -0.307 0.000 0.843 205 P CB -0.053 31.315 31.700 -0.553 0.000 0.787 206 Q N -0.441 119.306 119.800 -0.088 0.000 2.079 206 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 206 Q C 2.212 178.194 176.000 -0.031 0.000 0.974 206 Q CA 1.869 57.643 55.803 -0.047 0.000 0.840 206 Q CB -1.697 27.007 28.738 -0.057 0.000 0.898 206 Q HN 0.186 nan 8.270 nan 0.000 0.430 207 A N 0.803 123.582 122.820 -0.068 0.000 1.908 207 A HA -0.200 4.120 4.320 0.000 0.000 0.218 207 A C 1.984 179.489 177.584 -0.132 0.000 1.181 207 A CA 1.430 53.389 52.037 -0.129 0.000 0.627 207 A CB -1.028 17.841 19.000 -0.217 0.000 0.818 207 A HN 0.393 nan 8.150 nan 0.000 0.445 208 Y N -0.253 120.068 120.300 0.035 0.000 2.293 208 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 208 Y C 2.779 178.700 175.900 0.036 0.000 1.137 208 Y CA 1.655 59.791 58.100 0.059 0.000 1.202 208 Y CB -0.235 38.286 38.460 0.102 0.000 0.990 208 Y HN 0.410 nan 8.280 nan 0.000 0.537 209 Q N -0.135 119.754 119.800 0.148 0.000 2.046 209 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 209 Q C 2.186 178.216 176.000 0.050 0.000 0.975 209 Q CA 1.608 57.460 55.803 0.082 0.000 0.836 209 Q CB -0.168 28.596 28.738 0.043 0.000 0.896 209 Q HN 0.553 nan 8.270 nan 0.000 0.428 210 Q N -0.765 119.051 119.800 0.026 0.000 2.119 210 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 210 Q C 0.060 176.069 176.000 0.015 0.000 0.972 210 Q CA 0.839 56.648 55.803 0.009 0.000 0.847 210 Q CB 0.325 29.057 28.738 -0.010 0.000 0.903 210 Q HN 0.375 nan 8.270 nan 0.000 0.433 211 G N -0.287 108.525 108.800 0.021 0.000 3.313 211 G HA2 -0.027 3.933 3.960 0.000 0.000 0.659 211 G HA3 -0.027 3.933 3.960 0.000 0.000 0.659 211 G C -1.206 173.693 174.900 -0.001 0.000 1.286 211 G CA -0.949 44.170 45.100 0.031 0.000 1.077 211 G HN 0.027 nan 8.290 nan 0.000 0.551 212 V N 3.056 122.977 119.914 0.012 0.000 2.350 212 V HA 0.761 4.881 4.120 0.000 0.000 0.276 212 V C 1.005 177.118 176.094 0.031 0.000 1.028 212 V CA 0.188 62.473 62.300 -0.025 0.000 0.860 212 V CB 1.388 33.144 31.823 -0.113 0.000 0.990 212 V HN 1.266 nan 8.190 nan 0.000 0.453 213 T N 1.374 115.934 114.554 0.011 0.000 2.907 213 T HA 0.420 4.770 4.350 0.000 0.000 0.284 213 T C 1.263 175.987 174.700 0.040 0.000 1.004 213 T CA -0.076 62.031 62.100 0.012 0.000 1.063 213 T CB 1.739 70.588 68.868 -0.032 0.000 0.992 213 T HN 0.518 nan 8.240 nan 0.000 0.483 214 V N -0.396 119.559 119.914 0.069 0.000 2.407 214 V HA -0.069 4.051 4.120 0.000 0.000 0.248 214 V C 1.911 178.064 176.094 0.098 0.000 1.055 214 V CA 1.666 64.024 62.300 0.097 0.000 1.049 214 V CB -1.025 30.875 31.823 0.129 0.000 0.662 214 V HN 0.786 nan 8.190 nan 0.000 0.455 215 D N 0.887 121.359 120.400 0.119 0.000 2.117 215 D HA -0.104 4.536 4.640 0.000 0.000 0.197 215 D C 2.445 178.777 176.300 0.052 0.000 0.987 215 D CA 1.894 55.952 54.000 0.098 0.000 0.829 215 D CB -0.339 40.525 40.800 0.107 0.000 0.961 215 D HN 0.515 nan 8.370 nan 0.000 0.460 216 S N 0.093 115.815 115.700 0.036 0.000 2.402 216 S HA -0.056 4.414 4.470 0.000 0.000 0.229 216 S C 1.942 176.561 174.600 0.033 0.000 1.021 216 S CA 0.532 58.746 58.200 0.024 0.000 0.974 216 S CB -0.092 63.113 63.200 0.009 0.000 0.800 216 S HN 0.471 nan 8.310 nan 0.000 0.484 217 I N -2.057 118.539 120.570 0.043 0.000 3.883 217 I HA 0.446 4.616 4.170 0.000 0.000 0.326 217 I C 1.096 177.249 176.117 0.060 0.000 1.283 217 I CA 0.357 61.693 61.300 0.060 0.000 1.161 217 I CB -0.296 37.748 38.000 0.072 0.000 1.012 217 I HN 0.265 nan 8.210 nan 0.000 0.421 218 G N 1.965 110.791 108.800 0.045 0.000 2.137 218 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 218 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 218 G C 0.126 175.029 174.900 0.006 0.000 1.002 218 G CA 0.021 45.137 45.100 0.028 0.000 0.702 218 G HN 0.421 nan 8.290 nan 0.000 0.515 219 M N 0.434 120.047 119.600 0.021 0.000 2.252 219 M HA 0.296 4.776 4.480 0.000 0.000 0.348 219 M C 0.899 177.221 176.300 0.037 0.000 1.334 219 M CA 0.584 55.895 55.300 0.017 0.000 1.071 219 M CB 0.433 33.047 32.600 0.024 0.000 1.763 219 M HN 0.094 nan 8.290 nan 0.000 0.452 220 L N 6.299 127.548 121.223 0.044 0.000 2.312 220 L HA 0.422 4.763 4.340 0.000 0.000 0.281 220 L C -1.962 174.941 176.870 0.055 0.000 1.070 220 L CA -2.038 52.828 54.840 0.042 0.000 0.805 220 L CB 0.896 42.967 42.059 0.021 0.000 1.174 220 L HN 0.367 nan 8.230 nan 0.000 0.434 221 P HA 0.291 nan 4.420 nan 0.000 0.282 221 P C -0.892 176.337 177.300 -0.118 0.000 1.262 221 P CA -0.423 62.662 63.100 -0.025 0.000 0.773 221 P CB 1.589 33.276 31.700 -0.022 0.000 0.879 222 R N 2.085 122.508 120.500 -0.128 0.000 3.307 222 R HA 0.558 4.898 4.340 0.000 0.000 0.227 222 R C 0.431 176.511 176.300 -0.366 0.000 1.645 222 R CA -1.022 54.843 56.100 -0.393 0.000 1.015 222 R CB -0.265 29.913 30.300 -0.203 0.000 1.832 222 R HN 0.317 nan 8.270 nan 0.000 0.533 223 F N 1.441 121.419 119.950 0.047 0.000 2.403 223 F HA 0.344 4.871 4.527 0.000 0.000 0.320 223 F C 1.560 177.372 175.800 0.020 0.000 1.176 223 F CA -0.923 57.084 58.000 0.010 0.000 1.206 223 F CB 0.079 39.104 39.000 0.041 0.000 1.235 223 F HN 0.316 nan 8.300 nan 0.000 0.565 224 I N -0.031 120.630 120.570 0.152 0.000 2.948 224 I HA 0.050 4.220 4.170 0.000 0.000 0.290 224 I C -1.997 174.204 176.117 0.140 0.000 1.226 224 I CA -1.402 59.953 61.300 0.092 0.000 1.413 224 I CB -0.013 38.005 38.000 0.030 0.000 1.352 224 I HN 0.348 nan 8.210 nan 0.000 0.597 225 P HA -0.220 nan 4.420 nan 0.000 0.217 225 P C 1.305 178.678 177.300 0.121 0.000 1.151 225 P CA 1.510 64.703 63.100 0.155 0.000 0.849 225 P CB 0.124 31.911 31.700 0.146 0.000 0.787 226 E N -0.469 119.783 120.200 0.087 0.000 2.072 226 E HA -0.149 4.201 4.350 0.000 0.000 0.190 226 E C 1.793 178.438 176.600 0.076 0.000 0.982 226 E CA 1.324 57.764 56.400 0.066 0.000 0.803 226 E CB -1.036 28.688 29.700 0.041 0.000 0.755 226 E HN 0.071 nan 8.360 nan 0.000 0.453 227 N N 0.395 119.139 118.700 0.072 0.000 2.166 227 N HA -0.176 4.564 4.740 0.000 0.000 0.186 227 N C 1.679 177.287 175.510 0.163 0.000 1.019 227 N CA 1.282 54.396 53.050 0.106 0.000 0.856 227 N CB -0.424 38.008 38.487 -0.093 0.000 0.993 227 N HN 0.211 nan 8.380 nan 0.000 0.426 228 Q N 1.397 121.301 119.800 0.173 0.000 2.124 228 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 228 Q C 1.844 177.860 176.000 0.026 0.000 0.977 228 Q CA 1.393 57.272 55.803 0.127 0.000 0.850 228 Q CB -0.042 28.794 28.738 0.163 0.000 0.901 228 Q HN 0.266 nan 8.270 nan 0.000 0.429 229 R N -1.015 119.517 120.500 0.053 0.000 2.096 229 R HA -0.091 4.249 4.340 0.000 0.000 0.235 229 R C 2.237 178.551 176.300 0.023 0.000 1.127 229 R CA 1.718 57.843 56.100 0.043 0.000 0.968 229 R CB -0.381 29.954 30.300 0.058 0.000 0.861 229 R HN 0.308 nan 8.270 nan 0.000 0.440 230 T N 0.548 115.116 114.554 0.022 0.000 2.737 230 T HA -0.091 4.259 4.350 0.000 0.000 0.265 230 T C 1.964 176.593 174.700 -0.120 0.000 1.038 230 T CA 1.254 63.340 62.100 -0.024 0.000 1.144 230 T CB -0.165 68.726 68.868 0.038 0.000 0.866 230 T HN -0.007 nan 8.240 nan 0.000 0.434 231 V N 1.767 121.570 119.914 -0.185 0.000 2.490 231 V HA -0.160 3.960 4.120 0.000 0.000 0.250 231 V C 2.817 178.844 176.094 -0.111 0.000 1.061 231 V CA 1.585 63.739 62.300 -0.242 0.000 1.064 231 V CB -1.098 30.573 31.823 -0.254 0.000 0.670 231 V HN 0.536 nan 8.190 nan 0.000 0.461 232 A N 0.138 122.903 122.820 -0.092 0.000 2.067 232 A HA -0.081 4.239 4.320 0.000 0.000 0.219 232 A C 2.186 179.743 177.584 -0.045 0.000 1.158 232 A CA 1.862 53.864 52.037 -0.059 0.000 0.661 232 A CB -0.370 18.622 19.000 -0.012 0.000 0.801 232 A HN 0.712 nan 8.150 nan 0.000 0.452 233 V N -4.695 115.157 119.914 -0.103 0.000 3.644 233 V HA 0.098 4.218 4.120 0.000 0.000 0.267 233 V C 1.918 177.972 176.094 -0.067 0.000 1.277 233 V CA 0.827 63.033 62.300 -0.157 0.000 1.096 233 V CB -1.130 30.622 31.823 -0.117 0.000 0.828 233 V HN 0.417 nan 8.190 nan 0.000 0.446 234 Y N 2.628 122.818 120.300 -0.185 0.000 2.114 234 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 234 Y C 2.698 178.500 175.900 -0.163 0.000 1.143 234 Y CA 2.282 60.262 58.100 -0.200 0.000 1.135 234 Y CB -0.391 37.885 38.460 -0.306 0.000 0.980 234 Y HN 0.303 nan 8.280 nan 0.000 0.499 235 S N 0.159 115.756 115.700 -0.171 0.000 2.383 235 S HA -0.140 4.330 4.470 0.000 0.000 0.227 235 S C 1.863 176.322 174.600 -0.235 0.000 1.026 235 S CA 1.144 59.211 58.200 -0.222 0.000 0.981 235 S CB -0.492 62.658 63.200 -0.084 0.000 0.818 235 S HN 0.269 nan 8.310 nan 0.000 0.472 236 L N 1.893 122.968 121.223 -0.246 0.000 1.989 236 L HA -0.042 4.298 4.340 0.000 0.000 0.211 236 L C 2.233 179.015 176.870 -0.147 0.000 1.071 236 L CA 1.758 56.423 54.840 -0.291 0.000 0.749 236 L CB -1.036 40.626 42.059 -0.662 0.000 0.890 236 L HN 0.235 nan 8.230 nan 0.000 0.431 237 K N -0.353 120.005 120.400 -0.071 0.000 2.057 237 K HA -0.134 4.186 4.320 0.000 0.000 0.207 237 K C 1.966 178.459 176.600 -0.178 0.000 1.049 237 K CA 1.714 57.971 56.287 -0.050 0.000 0.931 237 K CB -0.279 32.194 32.500 -0.046 0.000 0.714 237 K HN 0.449 nan 8.250 nan 0.000 0.440 238 I N -2.089 118.295 120.570 -0.310 0.000 2.493 238 I HA -0.088 4.082 4.170 0.000 0.000 0.254 238 I C 2.032 178.040 176.117 -0.182 0.000 1.160 238 I CA 1.292 62.415 61.300 -0.295 0.000 1.445 238 I CB -0.391 37.335 38.000 -0.456 0.000 1.086 238 I HN -0.093 nan 8.210 nan 0.000 0.433 239 A N 1.152 123.873 122.820 -0.165 0.000 2.167 239 A HA 0.344 4.664 4.320 0.000 0.000 0.214 239 A C 1.973 179.516 177.584 -0.069 0.000 1.151 239 A CA 0.987 52.986 52.037 -0.062 0.000 0.735 239 A CB -0.642 18.372 19.000 0.023 0.000 0.802 239 A HN 0.852 nan 8.150 nan 0.000 0.467 240 G N -3.181 105.489 108.800 -0.218 0.000 2.205 240 G HA2 -0.220 3.740 3.960 0.000 0.000 0.180 240 G HA3 -0.220 3.740 3.960 0.000 0.000 0.180 240 G C -0.119 174.474 174.900 -0.512 0.000 1.004 240 G CA -0.142 44.816 45.100 -0.236 0.000 0.670 240 G HN 0.649 nan 8.290 nan 0.000 0.496 241 W N 3.265 123.972 121.300 -0.988 0.000 2.264 241 W HA 0.541 5.201 4.660 0.000 0.000 0.331 241 W C 0.606 176.973 176.519 -0.254 0.000 1.364 241 W CA 0.109 56.949 57.345 -0.841 0.000 1.253 241 W CB 0.009 29.114 29.460 -0.592 0.000 1.215 241 W HN 0.302 nan 8.180 nan 0.000 0.561 242 H N 5.262 123.938 119.070 -0.656 0.000 3.008 242 H HA 0.454 5.010 4.556 0.000 0.000 0.268 242 H C 0.710 175.247 175.328 -1.318 0.000 1.323 242 H CA 0.022 55.647 56.048 -0.705 0.000 1.401 242 H CB -0.151 29.377 29.762 -0.390 0.000 1.556 242 H HN 0.597 nan 8.280 nan 0.000 0.502 243 G N 3.164 111.168 108.800 -1.327 0.000 2.441 243 G HA2 0.155 4.115 3.960 0.000 0.000 0.294 243 G HA3 0.155 4.115 3.960 0.000 0.000 0.294 243 G C -3.163 171.311 174.900 -0.709 0.000 1.393 243 G CA -1.127 43.047 45.100 -1.544 0.000 0.796 243 G HN 0.166 nan 8.290 nan 0.000 0.494 244 P HA 0.410 nan 4.420 nan 0.000 0.282 244 P C -0.860 176.325 177.300 -0.191 0.000 1.249 244 P CA -0.135 62.839 63.100 -0.210 0.000 0.806 244 P CB 1.805 33.498 31.700 -0.010 0.000 0.984 245 K N 0.814 121.132 120.400 -0.136 0.000 2.313 245 K HA 0.669 4.989 4.320 0.000 0.000 0.235 245 K C -0.169 176.388 176.600 -0.071 0.000 1.035 245 K CA -1.119 55.095 56.287 -0.122 0.000 0.868 245 K CB 1.463 33.868 32.500 -0.158 0.000 1.232 245 K HN 0.449 nan 8.250 nan 0.000 0.459 246 A N 2.802 125.564 122.820 -0.096 0.000 2.566 246 A HA 0.130 4.450 4.320 0.000 0.000 0.245 246 A C -1.963 175.519 177.584 -0.170 0.000 1.056 246 A CA -0.524 51.454 52.037 -0.097 0.000 0.757 246 A CB -0.841 18.104 19.000 -0.092 0.000 0.979 246 A HN 0.359 nan 8.150 nan 0.000 0.508 247 P HA 0.281 nan 4.420 nan 0.000 0.279 247 P C -0.871 176.314 177.300 -0.192 0.000 1.252 247 P CA -0.225 62.783 63.100 -0.153 0.000 0.811 247 P CB 0.415 32.087 31.700 -0.047 0.000 1.035 248 Y N -0.016 120.309 120.300 0.042 0.000 2.397 248 Y HA 0.288 4.838 4.550 0.000 0.000 0.335 248 Y C 1.669 177.597 175.900 0.047 0.000 1.213 248 Y CA 0.361 58.489 58.100 0.047 0.000 1.391 248 Y CB 0.503 38.992 38.460 0.048 0.000 1.293 248 Y HN 0.343 nan 8.280 nan 0.000 0.557 249 T N -1.746 112.943 114.554 0.225 0.000 2.930 249 T HA 0.539 4.889 4.350 0.000 0.000 0.290 249 T C -0.390 174.433 174.700 0.205 0.000 1.052 249 T CA -1.247 60.951 62.100 0.164 0.000 1.017 249 T CB 1.368 70.313 68.868 0.127 0.000 1.137 249 T HN 0.468 nan 8.240 nan 0.000 0.511 250 S N 1.711 117.543 115.700 0.220 0.000 2.565 250 S HA 0.574 5.044 4.470 0.000 0.000 0.276 250 S C 0.611 175.412 174.600 0.336 0.000 1.326 250 S CA -0.775 57.616 58.200 0.319 0.000 1.045 250 S CB 0.566 64.017 63.200 0.419 0.000 0.918 250 S HN 1.028 nan 8.310 nan 0.000 0.505 251 T N 0.009 114.796 114.554 0.389 0.000 2.942 251 T HA 0.543 4.893 4.350 0.000 0.000 0.289 251 T C 0.625 175.572 174.700 0.412 0.000 1.044 251 T CA -0.862 61.449 62.100 0.352 0.000 1.023 251 T CB 0.935 69.950 68.868 0.245 0.000 1.123 251 T HN 0.233 nan 8.240 nan 0.000 0.512 252 L N 0.116 121.488 121.223 0.248 0.000 2.209 252 L HA 0.429 4.770 4.340 0.000 0.000 0.207 252 L C 0.224 177.172 176.870 0.130 0.000 1.094 252 L CA 1.036 55.888 54.840 0.020 0.000 0.790 252 L CB -0.680 41.362 42.059 -0.027 0.000 0.932 252 L HN 0.586 nan 8.230 nan 0.000 0.447 253 L N 0.799 122.089 121.223 0.112 0.000 2.350 253 L HA 0.379 4.719 4.340 0.000 0.000 0.275 253 L C -1.990 174.772 176.870 -0.179 0.000 1.099 253 L CA -1.984 52.855 54.840 -0.002 0.000 0.808 253 L CB 0.181 42.232 42.059 -0.014 0.000 1.149 253 L HN -0.065 nan 8.230 nan 0.000 0.442 254 P HA 0.109 nan 4.420 nan 0.000 0.267 254 P C -2.480 174.597 177.300 -0.372 0.000 1.200 254 P CA -0.756 61.757 63.100 -0.977 0.000 0.772 254 P CB -0.368 30.863 31.700 -0.782 0.000 0.855 255 P HA 0.306 nan 4.420 nan 0.000 0.274 255 P C -0.542 176.708 177.300 -0.085 0.000 1.231 255 P CA 0.264 63.310 63.100 -0.091 0.000 0.790 255 P CB 0.899 32.584 31.700 -0.025 0.000 0.951 269 A N 1.910 124.746 122.820 0.026 0.000 2.425 269 A HA 0.701 5.021 4.320 0.000 0.000 0.249 269 A C -2.007 175.599 177.584 0.036 0.000 1.084 269 A CA -0.726 51.329 52.037 0.029 0.000 0.781 269 A CB -0.968 18.046 19.000 0.024 0.000 1.019 269 A HN 0.706 nan 8.150 nan 0.000 0.490 270 P HA 0.051 nan 4.420 nan 0.000 0.265 270 P C 0.485 177.807 177.300 0.038 0.000 1.193 270 P CA 0.042 63.172 63.100 0.050 0.000 0.765 270 P CB 0.547 32.285 31.700 0.063 0.000 0.823 271 E N 0.720 120.939 120.200 0.031 0.000 2.130 271 E HA -0.199 4.151 4.350 0.000 0.000 0.196 271 E C 0.302 176.917 176.600 0.024 0.000 0.998 271 E CA 1.278 57.690 56.400 0.021 0.000 0.806 271 E CB 0.045 29.751 29.700 0.010 0.000 0.738 271 E HN 0.518 nan 8.360 nan 0.000 0.459 272 D N -0.238 120.183 120.400 0.034 0.000 2.427 272 D HA 0.067 4.707 4.640 0.000 0.000 0.226 272 D C -1.797 174.540 176.300 0.062 0.000 1.076 272 D CA -2.575 51.458 54.000 0.056 0.000 0.849 272 D CB 1.317 42.158 40.800 0.067 0.000 1.052 272 D HN -0.175 nan 8.370 nan 0.000 0.515 273 P HA -0.106 nan 4.420 nan 0.000 0.225 273 P C 0.798 178.123 177.300 0.042 0.000 1.148 273 P CA 0.608 63.735 63.100 0.043 0.000 0.779 273 P CB 0.553 32.273 31.700 0.032 0.000 0.780 274 E N 0.300 120.526 120.200 0.043 0.000 2.265 274 E HA -0.148 4.202 4.350 0.000 0.000 0.196 274 E C 1.276 177.922 176.600 0.076 0.000 0.996 274 E CA 0.804 57.215 56.400 0.018 0.000 0.832 274 E CB -0.659 28.954 29.700 -0.144 0.000 0.756 274 E HN 0.310 nan 8.360 nan 0.000 0.491 275 D N 0.145 120.595 120.400 0.084 0.000 2.265 275 D HA -0.065 4.575 4.640 0.000 0.000 0.208 275 D C 0.791 177.169 176.300 0.131 0.000 0.977 275 D CA 0.875 54.946 54.000 0.118 0.000 0.871 275 D CB 0.058 40.923 40.800 0.107 0.000 0.925 275 D HN -0.052 nan 8.370 nan 0.000 0.485 276 S N -0.691 115.065 115.700 0.092 0.000 2.754 276 S HA 0.402 4.872 4.470 0.000 0.000 0.247 276 S C 0.195 174.821 174.600 0.042 0.000 1.031 276 S CA -0.470 57.774 58.200 0.074 0.000 1.014 276 S CB 1.058 64.292 63.200 0.058 0.000 0.918 276 S HN 0.239 nan 8.310 nan 0.000 0.519 277 A N 2.211 125.055 122.820 0.040 0.000 2.457 277 A HA 0.521 4.841 4.320 0.000 0.000 0.298 277 A C -0.148 177.414 177.584 -0.037 0.000 1.288 277 A CA -0.144 51.886 52.037 -0.012 0.000 0.956 277 A CB -0.303 18.675 19.000 -0.036 0.000 1.135 277 A HN 0.290 nan 8.150 nan 0.000 0.535 278 L N 2.123 123.317 121.223 -0.048 0.000 2.418 278 L HA 0.218 4.558 4.340 0.000 0.000 0.265 278 L C 0.847 177.657 176.870 -0.100 0.000 1.143 278 L CA -0.442 54.359 54.840 -0.066 0.000 0.809 278 L CB 0.542 42.560 42.059 -0.068 0.000 1.124 278 L HN 0.623 nan 8.230 nan 0.000 0.456 279 L N 3.259 124.419 121.223 -0.106 0.000 2.737 279 L HA -0.101 4.239 4.340 0.000 0.000 0.275 279 L C 0.456 177.268 176.870 -0.097 0.000 1.179 279 L CA 0.553 55.326 54.840 -0.112 0.000 0.970 279 L CB -0.081 41.920 42.059 -0.097 0.000 1.268 279 L HN 0.651 nan 8.230 nan 0.000 0.485 280 E N 4.005 124.148 120.200 -0.096 0.000 2.674 280 E HA 0.238 4.588 4.350 0.000 0.000 0.240 280 E C -1.022 175.537 176.600 -0.068 0.000 1.213 280 E CA -0.227 56.128 56.400 -0.076 0.000 1.357 280 E CB 0.643 30.300 29.700 -0.072 0.000 1.467 280 E HN 0.555 nan 8.360 nan 0.000 0.448 281 D N -0.539 119.822 120.400 -0.065 0.000 2.738 281 D HA 0.130 4.770 4.640 0.000 0.000 0.308 281 D C -1.860 174.410 176.300 -0.050 0.000 1.311 281 D CA -0.877 53.090 54.000 -0.056 0.000 0.799 281 D CB 1.277 42.041 40.800 -0.061 0.000 1.332 281 D HN -0.054 nan 8.370 nan 0.000 0.441 282 P HA 0.095 nan 4.420 nan 0.000 0.213 282 P C 0.527 177.806 177.300 -0.035 0.000 1.176 282 P CA 1.083 64.162 63.100 -0.035 0.000 0.894 282 P CB 0.283 31.967 31.700 -0.026 0.000 0.771 283 V N -6.272 113.622 119.914 -0.033 0.000 3.247 283 V HA 0.842 4.962 4.120 0.000 0.000 0.310 283 V C 0.447 176.519 176.094 -0.036 0.000 1.409 283 V CA -0.364 61.917 62.300 -0.032 0.000 1.013 283 V CB 0.528 32.338 31.823 -0.021 0.000 1.118 283 V HN 0.580 nan 8.190 nan 0.000 0.480 284 G N 0.641 109.422 108.800 -0.031 0.000 2.645 284 G HA2 -0.057 3.903 3.960 0.000 0.000 0.246 284 G HA3 -0.057 3.903 3.960 0.000 0.000 0.246 284 G C 0.490 175.365 174.900 -0.043 0.000 1.322 284 G CA 0.864 45.947 45.100 -0.029 0.000 0.898 284 G HN 2.547 nan 8.290 nan 0.000 0.573 285 T N -3.201 111.329 114.554 -0.040 0.000 3.231 285 T HA 0.536 4.886 4.350 0.000 0.000 0.292 285 T C 0.253 174.948 174.700 -0.008 0.000 1.001 285 T CA 0.606 62.693 62.100 -0.023 0.000 0.920 285 T CB 0.412 69.265 68.868 -0.025 0.000 1.140 285 T HN 1.113 nan 8.240 nan 0.000 0.525 286 V N 2.402 122.313 119.914 -0.005 0.000 2.432 286 V HA 0.747 4.868 4.120 0.000 0.000 0.275 286 V C 0.585 176.674 176.094 -0.010 0.000 1.043 286 V CA -0.759 61.543 62.300 0.004 0.000 0.925 286 V CB 0.592 32.428 31.823 0.023 0.000 0.985 286 V HN 0.723 nan 8.190 nan 0.000 0.466 287 A N 8.064 130.878 122.820 -0.010 0.000 2.312 287 A HA 0.878 5.198 4.320 0.000 0.000 0.328 287 A C -2.471 175.113 177.584 -0.001 0.000 1.158 287 A CA -1.822 50.214 52.037 -0.002 0.000 0.821 287 A CB 0.923 19.924 19.000 0.002 0.000 1.170 287 A HN 0.647 nan 8.150 nan 0.000 0.490 288 P HA 0.257 nan 4.420 nan 0.000 0.276 288 P C -1.071 176.251 177.300 0.038 0.000 1.235 288 P CA 0.225 63.343 63.100 0.030 0.000 0.772 288 P CB 0.887 32.615 31.700 0.047 0.000 0.871 289 Q N 2.274 122.108 119.800 0.058 0.000 2.495 289 Q HA 0.678 5.018 4.340 0.000 0.000 0.287 289 Q C -0.107 175.957 176.000 0.107 0.000 1.078 289 Q CA -1.065 54.795 55.803 0.095 0.000 0.793 289 Q CB 2.528 31.348 28.738 0.137 0.000 1.459 289 Q HN 0.512 nan 8.270 nan 0.000 0.422 290 I N -2.879 117.690 120.570 -0.002 0.000 2.957 290 I HA 0.643 4.813 4.170 0.000 0.000 0.310 290 I C -2.674 173.076 176.117 -0.612 0.000 1.063 290 I CA -2.981 58.120 61.300 -0.331 0.000 1.033 290 I CB 1.812 39.722 38.000 -0.151 0.000 1.230 290 I HN 0.232 nan 8.210 nan 0.000 0.447 291 P HA 0.112 nan 4.420 nan 0.000 0.265 291 P C -2.069 174.938 177.300 -0.489 0.000 1.193 291 P CA -0.910 61.470 63.100 -1.201 0.000 0.765 291 P CB -0.032 30.492 31.700 -1.959 0.000 0.823 292 P HA -0.149 nan 4.420 nan 0.000 0.223 292 P C 0.472 177.745 177.300 -0.045 0.000 1.151 292 P CA 1.385 64.439 63.100 -0.078 0.000 0.787 292 P CB -0.016 31.667 31.700 -0.029 0.000 0.788 293 N N -2.070 116.618 118.700 -0.021 0.000 2.270 293 N HA -0.039 4.701 4.740 0.000 0.000 0.198 293 N C -0.203 175.246 175.510 -0.101 0.000 1.117 293 N CA -0.152 52.891 53.050 -0.012 0.000 0.845 293 N CB -0.505 38.016 38.487 0.057 0.000 0.980 293 N HN 0.070 nan 8.380 nan 0.000 0.486 294 W N 1.651 122.715 121.300 -0.393 0.000 2.376 294 W HA 0.394 5.054 4.660 0.000 0.000 0.322 294 W C 0.289 176.582 176.519 -0.376 0.000 1.160 294 W CA -0.405 56.709 57.345 -0.385 0.000 1.218 294 W CB 0.462 29.731 29.460 -0.319 0.000 1.205 294 W HN 0.012 nan 8.180 nan 0.000 0.559 295 H N 4.536 123.732 119.070 0.210 0.000 2.481 295 H HA 0.328 4.884 4.556 0.000 0.000 0.333 295 H C 0.501 175.962 175.328 0.222 0.000 1.066 295 H CA -0.810 55.336 56.048 0.163 0.000 1.209 295 H CB 1.227 31.022 29.762 0.056 0.000 1.445 295 H HN 0.424 nan 8.280 nan 0.000 0.488 296 I N 0.778 121.509 120.570 0.267 0.000 3.004 296 I HA 0.326 4.496 4.170 0.000 0.000 0.287 296 I C -2.157 173.980 176.117 0.034 0.000 1.144 296 I CA -2.009 59.322 61.300 0.052 0.000 1.353 296 I CB 0.081 38.076 38.000 -0.009 0.000 1.417 296 I HN 0.171 nan 8.210 nan 0.000 0.602 297 P HA 0.103 nan 4.420 nan 0.000 0.266 297 P C -0.564 176.791 177.300 0.091 0.000 1.195 297 P CA 0.056 63.139 63.100 -0.029 0.000 0.768 297 P CB 0.918 32.529 31.700 -0.149 0.000 0.838 298 S N 0.907 116.662 115.700 0.092 0.000 3.081 298 S HA 0.425 4.895 4.470 0.000 0.000 0.316 298 S C 1.081 175.762 174.600 0.134 0.000 1.089 298 S CA -0.718 57.541 58.200 0.098 0.000 0.897 298 S CB 0.118 63.333 63.200 0.026 0.000 1.358 298 S HN 0.405 nan 8.310 nan 0.000 0.678 299 I N 1.213 121.823 120.570 0.066 0.000 3.564 299 I HA 0.146 4.316 4.170 0.000 0.000 0.294 299 I C 2.063 178.207 176.117 0.044 0.000 1.289 299 I CA 0.530 61.867 61.300 0.062 0.000 1.325 299 I CB -0.288 37.722 38.000 0.017 0.000 1.039 299 I HN 0.526 nan 8.210 nan 0.000 0.474 300 Q N 1.174 120.985 119.800 0.017 0.000 2.369 300 Q HA -0.034 4.307 4.340 0.000 0.000 0.206 300 Q C -0.438 175.553 176.000 -0.016 0.000 0.963 300 Q CA 0.973 56.771 55.803 -0.009 0.000 0.894 300 Q CB -0.692 28.026 28.738 -0.033 0.000 0.965 300 Q HN 0.505 nan 8.270 nan 0.000 0.475 301 D N 1.751 122.147 120.400 -0.005 0.000 2.249 301 D HA 0.487 5.127 4.640 0.000 0.000 0.246 301 D C -0.550 175.788 176.300 0.063 0.000 1.114 301 D CA -0.075 53.892 54.000 -0.055 0.000 0.854 301 D CB 1.493 42.135 40.800 -0.265 0.000 1.132 301 D HN 0.335 nan 8.370 nan 0.000 0.461 302 A N 1.580 124.411 122.820 0.019 0.000 2.313 302 A HA 0.506 4.826 4.320 0.000 0.000 0.261 302 A C 1.324 178.984 177.584 0.127 0.000 1.090 302 A CA 0.177 52.248 52.037 0.056 0.000 0.807 302 A CB 0.517 19.518 19.000 0.002 0.000 1.055 302 A HN 0.585 nan 8.150 nan 0.000 0.492 303 A N 0.293 123.184 122.820 0.119 0.000 1.898 303 A HA 0.278 4.598 4.320 0.000 0.000 0.216 303 A C 1.387 179.032 177.584 0.100 0.000 1.181 303 A CA 2.203 54.321 52.037 0.135 0.000 0.620 303 A CB -0.695 18.352 19.000 0.078 0.000 0.819 303 A HN 1.780 nan 8.150 nan 0.000 0.442 304 T N -6.462 108.110 114.554 0.030 0.000 2.841 304 T HA 0.535 4.885 4.350 0.000 0.000 0.296 304 T C -2.680 171.882 174.700 -0.229 0.000 1.166 304 T CA -1.160 60.898 62.100 -0.069 0.000 1.007 304 T CB 1.621 70.489 68.868 -0.001 0.000 1.253 304 T HN -0.094 nan 8.240 nan 0.000 0.511 305 P HA 0.034 nan 4.420 nan 0.000 0.220 305 P C 0.663 177.697 177.300 -0.442 0.000 1.148 305 P CA 1.102 63.874 63.100 -0.546 0.000 0.803 305 P CB -0.229 31.002 31.700 -0.781 0.000 0.782 306 Y N -1.482 118.833 120.300 0.025 0.000 2.301 306 Y HA 0.073 4.623 4.550 0.000 0.000 0.295 306 Y C 1.779 177.691 175.900 0.021 0.000 1.126 306 Y CA -0.241 57.871 58.100 0.021 0.000 1.154 306 Y CB -0.818 37.656 38.460 0.023 0.000 1.075 306 Y HN -0.105 nan 8.280 nan 0.000 0.534 307 C N 0.000 119.379 119.300 0.132 0.000 2.653 307 C HA 0.000 4.460 4.460 0.000 0.000 0.325 307 C CA 0.000 59.070 59.018 0.087 0.000 1.963 307 C CB 0.000 27.800 27.740 0.100 0.000 2.134 307 C HN 0.000 nan 8.230 nan 0.000 0.568