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 2xmq_1_B DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PKPKRPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIENYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.344 177.584 -0.400 0.000 1.274 24 A CA 0.000 51.709 52.037 -0.546 0.000 0.836 24 A CB 0.000 18.847 19.000 -0.255 0.000 0.831 25 K N 1.382 121.537 120.400 -0.410 0.000 2.264 25 K HA 0.399 4.708 4.320 -0.019 0.000 0.277 25 K C -0.329 175.898 176.600 -0.622 0.000 1.067 25 K CA -0.137 55.907 56.287 -0.406 0.000 0.900 25 K CB 1.044 33.368 32.500 -0.294 0.000 1.124 25 K HN 0.503 nan 8.250 nan 0.000 0.469 26 T N 2.969 117.221 114.554 -0.502 0.000 2.870 26 T HA 0.137 4.476 4.350 -0.019 0.000 0.300 26 T C -0.325 173.981 174.700 -0.657 0.000 0.989 26 T CA 0.173 61.980 62.100 -0.489 0.000 1.139 26 T CB 0.220 68.925 68.868 -0.270 0.000 0.920 26 T HN 0.484 nan 8.240 nan 0.000 0.537 27 H N 0.072 118.825 119.070 -0.528 0.000 2.908 27 H HA 0.713 5.257 4.556 -0.020 0.000 0.350 27 H C -0.512 174.298 175.328 -0.863 0.000 1.217 27 H CA -0.915 54.703 56.048 -0.716 0.000 1.168 27 H CB 1.963 31.086 29.762 -1.065 0.000 1.891 27 H HN 0.569 nan 8.280 nan 0.000 0.566 28 S N 0.910 116.296 115.700 -0.523 0.000 2.546 28 S HA 0.572 5.030 4.470 -0.019 0.000 0.272 28 S C -1.506 172.974 174.600 -0.201 0.000 1.140 28 S CA -0.604 57.410 58.200 -0.310 0.000 0.920 28 S CB 0.746 63.862 63.200 -0.139 0.000 1.083 28 S HN 0.587 nan 8.310 nan 0.000 0.476 29 V N 1.388 121.290 119.914 -0.020 0.000 3.102 29 V HA 0.750 4.858 4.120 -0.019 0.000 0.312 29 V C -0.729 175.408 176.094 0.072 0.000 1.135 29 V CA -0.927 61.394 62.300 0.036 0.000 1.022 29 V CB 1.793 33.658 31.823 0.070 0.000 1.056 29 V HN 0.861 nan 8.190 nan 0.000 0.436 30 E N 1.238 121.482 120.200 0.072 0.000 2.204 30 E HA 0.681 5.020 4.350 -0.019 0.000 0.276 30 E C -0.551 176.086 176.600 0.062 0.000 0.974 30 E CA -0.342 56.098 56.400 0.066 0.000 0.815 30 E CB 2.137 31.869 29.700 0.053 0.000 1.119 30 E HN 1.063 nan 8.360 nan 0.000 0.393 31 T N -1.007 113.582 114.554 0.060 0.000 2.841 31 T HA 0.328 4.666 4.350 -0.019 0.000 0.296 31 T C -2.317 172.363 174.700 -0.033 0.000 1.166 31 T CA -1.894 60.236 62.100 0.050 0.000 1.007 31 T CB 1.429 70.373 68.868 0.128 0.000 1.253 31 T HN 0.026 nan 8.240 nan 0.000 0.511 32 P HA -0.012 nan 4.420 nan 0.000 0.222 32 P C -0.086 176.848 177.300 -0.609 0.000 1.142 32 P CA 1.191 64.003 63.100 -0.481 0.000 0.788 32 P CB -0.270 30.956 31.700 -0.790 0.000 0.767 33 Y N -1.653 118.647 120.300 -0.000 0.000 2.734 33 Y HA 0.536 5.075 4.550 -0.019 0.000 0.278 33 Y C 1.453 177.353 175.900 0.001 0.000 1.108 33 Y CA -0.141 57.943 58.100 -0.028 0.000 1.211 33 Y CB 0.186 38.608 38.460 -0.063 0.000 1.182 33 Y HN -0.040 nan 8.280 nan 0.000 0.547 34 G N 0.821 109.698 108.800 0.129 0.000 2.582 34 G HA2 -0.073 3.875 3.960 -0.019 0.000 0.222 34 G HA3 -0.073 3.875 3.960 -0.019 0.000 0.222 34 G C -0.531 174.455 174.900 0.144 0.000 1.311 34 G CA -0.546 44.647 45.100 0.155 0.000 0.915 34 G HN 0.629 nan 8.290 nan 0.000 0.528 35 S N -1.689 114.105 115.700 0.157 0.000 2.578 35 S HA 0.805 5.263 4.470 -0.019 0.000 0.301 35 S C -0.409 174.273 174.600 0.137 0.000 1.091 35 S CA 0.140 58.416 58.200 0.126 0.000 1.032 35 S CB 2.045 65.302 63.200 0.095 0.000 1.064 35 S HN 2.237 nan 8.310 nan 0.000 0.508 36 V N 1.812 121.806 119.914 0.132 0.000 2.656 36 V HA 0.685 4.793 4.120 -0.019 0.000 0.307 36 V C -0.535 175.662 176.094 0.172 0.000 1.051 36 V CA -0.168 62.225 62.300 0.154 0.000 0.893 36 V CB 2.146 34.065 31.823 0.160 0.000 0.999 36 V HN 1.129 nan 8.190 nan 0.000 0.426 37 T N 7.502 122.136 114.554 0.134 0.000 2.867 37 T HA 0.801 5.139 4.350 -0.019 0.000 0.282 37 T C -0.931 173.864 174.700 0.159 0.000 1.000 37 T CA 0.012 62.127 62.100 0.024 0.000 1.042 37 T CB 0.792 69.653 68.868 -0.010 0.000 0.973 37 T HN 0.684 nan 8.240 nan 0.000 0.465 38 F N -0.773 119.142 119.950 -0.058 0.000 2.686 38 F HA 0.780 5.296 4.527 -0.019 0.000 0.311 38 F C -0.634 175.129 175.800 -0.062 0.000 1.128 38 F CA -1.119 56.846 58.000 -0.058 0.000 0.946 38 F CB 1.124 40.082 39.000 -0.069 0.000 1.336 38 F HN 0.294 nan 8.300 nan 0.000 0.457 39 T N 1.578 116.198 114.554 0.110 0.000 2.861 39 T HA 0.651 4.990 4.350 -0.019 0.000 0.287 39 T C -1.269 173.476 174.700 0.074 0.000 1.003 39 T CA -0.628 61.448 62.100 -0.039 0.000 0.977 39 T CB 1.974 70.817 68.868 -0.041 0.000 0.996 39 T HN 0.594 nan 8.240 nan 0.000 0.448 40 V N 3.964 123.863 119.914 -0.025 0.000 2.459 40 V HA 0.566 4.675 4.120 -0.019 0.000 0.295 40 V C -1.217 174.851 176.094 -0.043 0.000 1.029 40 V CA -0.736 61.626 62.300 0.103 0.000 0.874 40 V CB 0.943 32.915 31.823 0.249 0.000 0.985 40 V HN 0.800 nan 8.190 nan 0.000 0.438 41 Y N 1.583 121.926 120.300 0.071 0.000 2.536 41 Y HA 0.805 5.343 4.550 -0.020 0.000 0.347 41 Y C 0.664 176.627 175.900 0.105 0.000 1.000 41 Y CA 0.120 58.276 58.100 0.094 0.000 1.051 41 Y CB 2.228 40.764 38.460 0.126 0.000 1.259 41 Y HN 0.995 nan 8.280 nan 0.000 0.468 42 G N 0.739 109.704 108.800 0.275 0.000 2.730 42 G HA2 0.058 4.007 3.960 -0.019 0.000 0.686 42 G HA3 0.058 4.007 3.960 -0.019 0.000 0.686 42 G C -0.412 174.573 174.900 0.141 0.000 1.343 42 G CA -0.540 44.675 45.100 0.191 0.000 0.826 42 G HN 0.997 nan 8.290 nan 0.000 0.582 43 T N 0.055 114.672 114.554 0.105 0.000 2.927 43 T HA 0.828 5.166 4.350 -0.019 0.000 0.281 43 T C -1.680 173.066 174.700 0.076 0.000 0.998 43 T CA -0.788 61.366 62.100 0.090 0.000 1.019 43 T CB 2.038 70.946 68.868 0.065 0.000 1.061 43 T HN 0.573 nan 8.240 nan 0.000 0.518 44 P HA 0.423 nan 4.420 nan 0.000 0.293 44 P C -1.002 176.288 177.300 -0.016 0.000 1.298 44 P CA -0.635 62.491 63.100 0.044 0.000 0.757 44 P CB 0.328 32.086 31.700 0.096 0.000 1.262 45 K N 0.092 120.446 120.400 -0.076 0.000 2.690 45 K HA 0.246 4.554 4.320 -0.019 0.000 0.243 45 K C -2.378 174.159 176.600 -0.105 0.000 0.982 45 K CA -1.494 54.732 56.287 -0.102 0.000 0.955 45 K CB 1.597 33.989 32.500 -0.180 0.000 1.185 45 K HN 0.163 nan 8.250 nan 0.000 0.467 46 P HA -0.150 nan 4.420 nan 0.000 0.223 46 P C 0.718 177.994 177.300 -0.040 0.000 1.151 46 P CA 1.037 64.121 63.100 -0.027 0.000 0.787 46 P CB 0.384 32.088 31.700 0.005 0.000 0.788 47 K N -0.305 120.059 120.400 -0.060 0.000 2.498 47 K HA 0.204 4.512 4.320 -0.019 0.000 0.207 47 K C 0.056 176.615 176.600 -0.070 0.000 1.033 47 K CA -0.067 56.196 56.287 -0.041 0.000 1.138 47 K CB 0.123 32.611 32.500 -0.019 0.000 0.860 47 K HN 0.051 nan 8.250 nan 0.000 0.490 48 R N 1.159 121.568 120.500 -0.150 0.000 2.854 48 R HA 0.495 4.823 4.340 -0.019 0.000 0.271 48 R C -2.593 173.636 176.300 -0.119 0.000 0.994 48 R CA -2.023 53.947 56.100 -0.217 0.000 0.945 48 R CB 1.261 31.246 30.300 -0.525 0.000 1.194 48 R HN 0.073 nan 8.270 nan 0.000 0.476 49 P HA 0.057 nan 4.420 nan 0.000 0.271 49 P C -0.794 176.499 177.300 -0.011 0.000 1.244 49 P CA -0.197 62.911 63.100 0.012 0.000 0.793 49 P CB 0.442 32.201 31.700 0.097 0.000 0.984 50 A N 1.528 124.280 122.820 -0.114 0.000 2.316 50 A HA 0.477 4.786 4.320 -0.019 0.000 0.284 50 A C 0.359 177.924 177.584 -0.031 0.000 1.115 50 A CA -0.799 51.146 52.037 -0.153 0.000 0.812 50 A CB -0.133 18.684 19.000 -0.306 0.000 1.064 50 A HN 0.457 nan 8.150 nan 0.000 0.489 51 I N 2.539 123.083 120.570 -0.044 0.000 2.301 51 I HA 0.195 4.354 4.170 -0.019 0.000 0.292 51 I C -0.368 175.652 176.117 -0.162 0.000 1.046 51 I CA 0.091 61.348 61.300 -0.072 0.000 1.282 51 I CB 0.594 38.562 38.000 -0.053 0.000 1.409 51 I HN 0.536 nan 8.210 nan 0.000 0.484 52 L N 8.117 129.267 121.223 -0.121 0.000 2.287 52 L HA 0.476 4.805 4.340 -0.019 0.000 0.287 52 L C 0.343 177.113 176.870 -0.167 0.000 1.022 52 L CA -0.134 54.609 54.840 -0.161 0.000 0.814 52 L CB 1.352 43.355 42.059 -0.094 0.000 1.217 52 L HN 0.660 nan 8.230 nan 0.000 0.420 53 T N 1.136 115.538 114.554 -0.254 0.000 2.925 53 T HA 0.509 4.848 4.350 -0.019 0.000 0.285 53 T C -1.024 173.688 174.700 0.020 0.000 1.021 53 T CA -0.544 61.383 62.100 -0.287 0.000 1.042 53 T CB 1.693 70.074 68.868 -0.811 0.000 1.037 53 T HN 0.466 nan 8.240 nan 0.000 0.481 54 Y N 2.148 122.535 120.300 0.144 0.000 2.401 54 Y HA 0.436 4.974 4.550 -0.020 0.000 0.330 54 Y C -0.249 175.943 175.900 0.487 0.000 1.071 54 Y CA -1.082 57.169 58.100 0.253 0.000 1.049 54 Y CB 1.454 39.982 38.460 0.114 0.000 1.239 54 Y HN 1.124 nan 8.280 nan 0.000 0.437 55 H N 1.039 120.473 119.070 0.606 0.000 2.517 55 H HA 0.511 5.055 4.556 -0.020 0.000 0.346 55 H C -0.530 175.031 175.328 0.388 0.000 1.222 55 H CA -0.838 55.468 56.048 0.429 0.000 1.314 55 H CB 0.792 30.715 29.762 0.267 0.000 1.609 55 H HN 0.468 nan 8.280 nan 0.000 0.571 56 D N -0.204 120.399 120.400 0.339 0.000 2.398 56 D HA 0.102 4.730 4.640 -0.019 0.000 0.247 56 D C -0.156 176.330 176.300 0.310 0.000 1.227 56 D CA -0.503 53.618 54.000 0.202 0.000 0.980 56 D CB 1.054 41.861 40.800 0.010 0.000 1.106 56 D HN 0.367 nan 8.370 nan 0.000 0.493 57 V N 0.822 120.689 119.914 -0.078 0.000 2.572 57 V HA 0.435 4.544 4.120 -0.019 0.000 0.291 57 V C 1.523 177.608 176.094 -0.015 0.000 1.039 57 V CA 1.080 63.247 62.300 -0.220 0.000 1.055 57 V CB 0.483 32.023 31.823 -0.471 0.000 0.969 57 V HN 0.913 nan 8.190 nan 0.000 0.482 58 G N 3.799 112.648 108.800 0.081 0.000 2.307 58 G HA2 -0.160 3.788 3.960 -0.019 0.000 0.210 58 G HA3 -0.160 3.788 3.960 -0.019 0.000 0.210 58 G C -0.066 174.868 174.900 0.057 0.000 1.005 58 G CA 0.009 45.128 45.100 0.031 0.000 0.634 58 G HN 0.512 nan 8.290 nan 0.000 0.496 59 L N 0.709 121.982 121.223 0.084 0.000 2.299 59 L HA 0.741 5.070 4.340 -0.019 0.000 0.268 59 L C 0.209 176.879 176.870 -0.334 0.000 1.012 59 L CA -0.858 53.957 54.840 -0.042 0.000 0.816 59 L CB 1.589 43.643 42.059 -0.009 0.000 1.355 59 L HN 0.498 nan 8.230 nan 0.000 0.457 60 N N -1.888 116.535 118.700 -0.461 0.000 3.157 60 N HA 0.089 4.817 4.740 -0.019 0.000 0.291 60 N C 0.351 175.651 175.510 -0.350 0.000 1.515 60 N CA -0.819 51.742 53.050 -0.815 0.000 0.807 60 N CB 0.229 38.517 38.487 -0.332 0.000 1.672 60 N HN 0.605 nan 8.380 nan 0.000 0.592 61 Y N 0.627 120.843 120.300 -0.140 0.000 2.062 61 Y HA -0.315 4.223 4.550 -0.020 0.000 0.276 61 Y C 2.282 178.190 175.900 0.013 0.000 1.189 61 Y CA 3.058 61.202 58.100 0.075 0.000 1.130 61 Y CB -0.280 38.227 38.460 0.078 0.000 0.959 61 Y HN 0.766 nan 8.280 nan 0.000 0.499 62 K N 0.102 120.264 120.400 -0.396 0.000 2.063 62 K HA -0.162 4.146 4.320 -0.019 0.000 0.208 62 K C 2.131 178.522 176.600 -0.348 0.000 1.048 62 K CA 1.995 57.992 56.287 -0.484 0.000 0.928 62 K CB -0.446 31.955 32.500 -0.164 0.000 0.713 62 K HN 0.490 nan 8.250 nan 0.000 0.442 63 S N -1.330 114.239 115.700 -0.219 0.000 2.548 63 S HA -0.023 4.436 4.470 -0.019 0.000 0.215 63 S C 2.034 176.619 174.600 -0.025 0.000 0.976 63 S CA 0.274 58.417 58.200 -0.095 0.000 0.908 63 S CB -0.107 63.040 63.200 -0.089 0.000 0.781 63 S HN 0.474 nan 8.310 nan 0.000 0.519 64 C N -0.399 118.795 119.300 -0.177 0.000 2.535 64 C HA 0.511 4.959 4.460 -0.019 0.000 0.310 64 C C 1.194 175.935 174.990 -0.415 0.000 1.344 64 C CA -0.071 58.758 59.018 -0.314 0.000 1.831 64 C CB -0.740 26.756 27.740 -0.406 0.000 2.284 64 C HN 0.564 nan 8.230 nan 0.000 0.523 65 F N 0.112 119.965 119.950 -0.161 0.000 2.831 65 F HA 0.281 4.797 4.527 -0.018 0.000 0.334 65 F C 2.072 177.783 175.800 -0.148 0.000 1.071 65 F CA 0.164 58.134 58.000 -0.051 0.000 1.172 65 F CB -0.435 38.622 39.000 0.094 0.000 1.054 65 F HN 0.194 nan 8.300 nan 0.000 0.572 66 Q N 1.295 120.883 119.800 -0.354 0.000 2.079 66 Q HA -0.088 4.240 4.340 -0.019 0.000 0.200 66 Q C -0.899 175.089 176.000 -0.020 0.000 0.974 66 Q CA 1.601 57.215 55.803 -0.314 0.000 0.840 66 Q CB -0.819 27.633 28.738 -0.478 0.000 0.898 66 Q HN 0.157 nan 8.270 nan 0.000 0.430 67 P HA -0.210 nan 4.420 nan 0.000 0.213 67 P C 1.404 178.747 177.300 0.072 0.000 1.170 67 P CA 1.069 64.188 63.100 0.031 0.000 0.902 67 P CB -0.199 31.503 31.700 0.003 0.000 0.789 68 L N -1.315 119.959 121.223 0.084 0.000 1.971 68 L HA -0.179 4.149 4.340 -0.019 0.000 0.215 68 L C 2.117 179.023 176.870 0.060 0.000 1.072 68 L CA 2.007 56.874 54.840 0.045 0.000 0.758 68 L CB -1.491 40.625 42.059 0.094 0.000 0.889 68 L HN -0.146 nan 8.230 nan 0.000 0.433 69 F N -0.645 119.344 119.950 0.065 0.000 2.641 69 F HA -0.088 4.428 4.527 -0.019 0.000 0.298 69 F C 2.258 178.089 175.800 0.052 0.000 1.146 69 F CA 0.900 58.930 58.000 0.051 0.000 1.464 69 F CB -0.405 38.607 39.000 0.020 0.000 1.101 69 F HN 0.333 nan 8.300 nan 0.000 0.585 70 Q N -1.579 118.336 119.800 0.191 0.000 2.246 70 Q HA 0.071 4.400 4.340 -0.019 0.000 0.222 70 Q C 0.156 176.259 176.000 0.172 0.000 0.851 70 Q CA -0.408 55.482 55.803 0.144 0.000 0.945 70 Q CB 0.287 29.092 28.738 0.110 0.000 1.122 70 Q HN 0.172 nan 8.270 nan 0.000 0.508 71 F N 2.603 122.552 119.950 -0.002 0.000 2.612 71 F HA -0.125 4.390 4.527 -0.021 0.000 0.389 71 F C 1.482 177.272 175.800 -0.015 0.000 1.055 71 F CA 0.187 58.177 58.000 -0.016 0.000 1.232 71 F CB 0.733 39.708 39.000 -0.042 0.000 1.044 71 F HN 0.095 nan 8.300 nan 0.000 0.560 72 E N 2.688 122.639 120.200 -0.414 0.000 2.058 72 E HA -0.239 4.100 4.350 -0.019 0.000 0.194 72 E C 1.426 177.834 176.600 -0.321 0.000 0.997 72 E CA 2.151 58.363 56.400 -0.312 0.000 0.801 72 E CB -0.123 29.387 29.700 -0.316 0.000 0.746 72 E HN 0.734 nan 8.360 nan 0.000 0.450 73 D N 0.109 120.160 120.400 -0.582 0.000 2.158 73 D HA -0.209 4.419 4.640 -0.019 0.000 0.197 73 D C 1.871 178.132 176.300 -0.065 0.000 0.995 73 D CA 1.516 55.355 54.000 -0.269 0.000 0.846 73 D CB -0.310 40.360 40.800 -0.217 0.000 0.941 73 D HN 0.314 nan 8.370 nan 0.000 0.456 74 M N 0.598 120.205 119.600 0.013 0.000 2.254 74 M HA -0.091 4.377 4.480 -0.019 0.000 0.265 74 M C 1.840 178.141 176.300 0.002 0.000 1.066 74 M CA 1.184 56.489 55.300 0.008 0.000 1.123 74 M CB -0.178 32.388 32.600 -0.056 0.000 1.388 74 M HN -0.226 nan 8.290 nan 0.000 0.425 75 Q N 0.338 120.143 119.800 0.009 0.000 2.030 75 Q HA -0.247 4.082 4.340 -0.019 0.000 0.204 75 Q C 2.098 178.127 176.000 0.049 0.000 0.986 75 Q CA 2.189 58.017 55.803 0.043 0.000 0.843 75 Q CB -0.602 28.152 28.738 0.027 0.000 0.904 75 Q HN 0.669 nan 8.270 nan 0.000 0.420 76 E N 0.129 120.336 120.200 0.012 0.000 2.068 76 E HA -0.217 4.122 4.350 -0.019 0.000 0.207 76 E C 2.034 178.670 176.600 0.060 0.000 1.032 76 E CA 1.771 58.182 56.400 0.019 0.000 0.839 76 E CB -0.216 29.475 29.700 -0.014 0.000 0.758 76 E HN 0.327 nan 8.360 nan 0.000 0.457 77 I N 0.429 121.044 120.570 0.075 0.000 2.252 77 I HA -0.202 3.957 4.170 -0.019 0.000 0.245 77 I C 2.231 178.487 176.117 0.232 0.000 1.102 77 I CA 0.969 62.344 61.300 0.124 0.000 1.385 77 I CB -0.245 37.824 38.000 0.115 0.000 1.064 77 I HN 0.272 nan 8.210 nan 0.000 0.414 78 I N -2.105 118.600 120.570 0.225 0.000 3.684 78 I HA -0.008 4.151 4.170 -0.019 0.000 0.304 78 I C 2.054 178.364 176.117 0.321 0.000 1.278 78 I CA 0.302 61.811 61.300 0.348 0.000 1.272 78 I CB -0.338 37.821 38.000 0.265 0.000 1.029 78 I HN 0.078 nan 8.210 nan 0.000 0.458 79 Q N 2.462 122.383 119.800 0.202 0.000 2.344 79 Q HA -0.218 4.111 4.340 -0.019 0.000 0.212 79 Q C 1.020 177.079 176.000 0.100 0.000 0.991 79 Q CA 1.828 57.711 55.803 0.134 0.000 0.897 79 Q CB -0.528 28.258 28.738 0.080 0.000 0.915 79 Q HN 0.668 nan 8.270 nan 0.000 0.438 80 N N -1.472 117.286 118.700 0.098 0.000 2.275 80 N HA 0.241 4.970 4.740 -0.019 0.000 0.236 80 N C -1.296 173.962 175.510 -0.420 0.000 1.154 80 N CA -0.133 52.818 53.050 -0.164 0.000 0.866 80 N CB 0.508 38.817 38.487 -0.297 0.000 1.093 80 N HN 0.000 nan 8.380 nan 0.000 0.515 81 F N -0.788 119.146 119.950 -0.026 0.000 2.620 81 F HA 0.503 5.017 4.527 -0.022 0.000 0.320 81 F C 0.096 175.873 175.800 -0.038 0.000 1.069 81 F CA -1.257 56.706 58.000 -0.062 0.000 0.953 81 F CB 1.015 39.997 39.000 -0.030 0.000 1.322 81 F HN -0.350 nan 8.300 nan 0.000 0.479 82 V N 1.274 121.237 119.914 0.081 0.000 2.785 82 V HA 0.639 4.747 4.120 -0.019 0.000 0.300 82 V C -0.540 175.582 176.094 0.045 0.000 1.062 82 V CA -0.831 61.492 62.300 0.039 0.000 1.029 82 V CB 1.344 33.080 31.823 -0.145 0.000 1.024 82 V HN 0.597 nan 8.190 nan 0.000 0.477 83 R N 1.722 122.256 120.500 0.057 0.000 2.599 83 R HA 0.752 5.080 4.340 -0.019 0.000 0.295 83 R C -1.401 174.775 176.300 -0.207 0.000 0.963 83 R CA -0.554 55.456 56.100 -0.149 0.000 0.883 83 R CB 2.067 32.231 30.300 -0.228 0.000 1.171 83 R HN 0.542 nan 8.270 nan 0.000 0.450 84 V N 3.833 123.533 119.914 -0.356 0.000 2.376 84 V HA 0.343 4.451 4.120 -0.019 0.000 0.287 84 V C -0.607 175.209 176.094 -0.464 0.000 1.015 84 V CA -0.877 61.288 62.300 -0.224 0.000 0.834 84 V CB 1.232 33.039 31.823 -0.027 0.000 1.001 84 V HN 0.690 nan 8.190 nan 0.000 0.428 85 H N 3.562 122.535 119.070 -0.161 0.000 2.597 85 H HA 0.455 5.000 4.556 -0.019 0.000 0.303 85 H C -0.380 174.880 175.328 -0.113 0.000 1.057 85 H CA -0.396 55.466 56.048 -0.309 0.000 1.261 85 H CB 1.957 31.208 29.762 -0.852 0.000 1.397 85 H HN 0.390 nan 8.280 nan 0.000 0.461 86 V N 4.263 124.177 119.914 0.000 0.000 2.546 86 V HA 0.036 4.144 4.120 -0.019 0.000 0.284 86 V C 0.538 176.625 176.094 -0.010 0.000 1.050 86 V CA -0.475 61.793 62.300 -0.053 0.000 0.981 86 V CB 1.415 33.056 31.823 -0.303 0.000 0.990 86 V HN 0.676 nan 8.190 nan 0.000 0.474 87 D N 3.547 123.988 120.400 0.068 0.000 2.280 87 D HA 0.485 5.114 4.640 -0.019 0.000 0.236 87 D C 0.287 176.629 176.300 0.071 0.000 1.082 87 D CA -0.017 54.086 54.000 0.173 0.000 0.834 87 D CB 2.006 42.896 40.800 0.151 0.000 1.100 87 D HN 0.715 nan 8.370 nan 0.000 0.486 88 A N 4.072 126.945 122.820 0.088 0.000 2.555 88 A HA 0.209 4.518 4.320 -0.019 0.000 0.233 88 A C -2.123 175.562 177.584 0.169 0.000 1.060 88 A CA -0.654 51.392 52.037 0.016 0.000 0.759 88 A CB -0.371 18.508 19.000 -0.201 0.000 0.995 88 A HN 0.310 nan 8.150 nan 0.000 0.506 89 P HA 0.178 nan 4.420 nan 0.000 0.262 89 P C 1.024 178.583 177.300 0.432 0.000 1.182 89 P CA 2.017 65.294 63.100 0.296 0.000 0.761 89 P CB 0.397 32.250 31.700 0.256 0.000 0.795 90 G N 2.856 111.784 108.800 0.212 0.000 2.162 90 G HA2 -0.280 3.668 3.960 -0.019 0.000 0.260 90 G HA3 -0.280 3.668 3.960 -0.019 0.000 0.260 90 G C 0.651 175.572 174.900 0.035 0.000 0.976 90 G CA 0.201 45.285 45.100 -0.027 0.000 0.655 90 G HN 0.450 nan 8.290 nan 0.000 0.533 91 M N 0.707 120.374 119.600 0.111 0.000 2.331 91 M HA 0.205 4.674 4.480 -0.019 0.000 0.266 91 M C 1.107 177.428 176.300 0.033 0.000 1.055 91 M CA 0.343 55.702 55.300 0.098 0.000 1.048 91 M CB -0.335 32.391 32.600 0.211 0.000 1.460 91 M HN 0.544 nan 8.290 nan 0.000 0.519 92 E N 1.902 122.121 120.200 0.033 0.000 2.436 92 E HA -0.032 4.306 4.350 -0.019 0.000 0.262 92 E C -0.445 176.146 176.600 -0.015 0.000 1.063 92 E CA 0.245 56.653 56.400 0.013 0.000 0.944 92 E CB 0.664 30.370 29.700 0.010 0.000 0.950 92 E HN 0.083 nan 8.360 nan 0.000 0.444 93 E N 0.988 121.181 120.200 -0.012 0.000 2.652 93 E HA 0.033 4.372 4.350 -0.019 0.000 0.255 93 E C 0.928 177.508 176.600 -0.033 0.000 0.952 93 E CA 1.495 57.881 56.400 -0.024 0.000 0.947 93 E CB -0.082 29.610 29.700 -0.012 0.000 0.912 93 E HN 0.800 nan 8.360 nan 0.000 0.489 94 G N 2.291 111.066 108.800 -0.041 0.000 2.160 94 G HA2 -0.280 3.669 3.960 -0.019 0.000 0.251 94 G HA3 -0.280 3.669 3.960 -0.019 0.000 0.251 94 G C 0.461 175.322 174.900 -0.065 0.000 1.008 94 G CA 0.250 45.321 45.100 -0.048 0.000 0.724 94 G HN 0.788 nan 8.290 nan 0.000 0.514 95 A N 0.634 123.407 122.820 -0.079 0.000 2.425 95 A HA 0.654 4.963 4.320 -0.019 0.000 0.249 95 A C -0.847 176.641 177.584 -0.161 0.000 1.084 95 A CA -0.559 51.404 52.037 -0.124 0.000 0.781 95 A CB 0.260 19.174 19.000 -0.143 0.000 1.019 95 A HN 0.343 nan 8.150 nan 0.000 0.490 96 P HA 0.157 nan 4.420 nan 0.000 0.267 96 P C -0.381 176.716 177.300 -0.338 0.000 1.205 96 P CA -0.100 62.876 63.100 -0.207 0.000 0.765 96 P CB 0.460 32.057 31.700 -0.173 0.000 0.828 97 V N 5.053 124.833 119.914 -0.223 0.000 2.493 97 V HA -0.071 4.037 4.120 -0.019 0.000 0.292 97 V C 0.855 176.837 176.094 -0.186 0.000 1.016 97 V CA 0.334 62.516 62.300 -0.197 0.000 1.097 97 V CB -1.354 30.429 31.823 -0.067 0.000 0.947 97 V HN 0.326 nan 8.190 nan 0.000 0.479 98 F N 7.490 127.380 119.950 -0.099 0.000 2.553 98 F HA 0.231 4.746 4.527 -0.020 0.000 0.356 98 F C -0.895 174.890 175.800 -0.024 0.000 1.142 98 F CA -1.961 55.927 58.000 -0.187 0.000 1.322 98 F CB -0.400 38.358 39.000 -0.403 0.000 1.126 98 F HN 0.376 nan 8.300 nan 0.000 0.599 99 P HA -0.018 nan 4.420 nan 0.000 0.270 99 P C -0.392 177.046 177.300 0.231 0.000 1.227 99 P CA -0.415 62.809 63.100 0.208 0.000 0.788 99 P CB 0.698 32.522 31.700 0.206 0.000 0.926 100 L N 1.179 122.499 121.223 0.162 0.000 2.540 100 L HA 0.204 4.532 4.340 -0.019 0.000 0.276 100 L C 1.596 178.554 176.870 0.147 0.000 1.212 100 L CA 1.927 56.852 54.840 0.141 0.000 0.893 100 L CB -0.765 41.353 42.059 0.099 0.000 1.138 100 L HN 0.843 nan 8.230 nan 0.000 0.491 101 G N 2.429 111.313 108.800 0.139 0.000 2.166 101 G HA2 -0.382 3.567 3.960 -0.019 0.000 0.260 101 G HA3 -0.382 3.567 3.960 -0.019 0.000 0.260 101 G C 0.166 175.135 174.900 0.114 0.000 0.986 101 G CA 0.323 45.488 45.100 0.108 0.000 0.683 101 G HN 0.740 nan 8.290 nan 0.000 0.527 102 Y N 1.682 122.022 120.300 0.066 0.000 2.811 102 Y HA 0.265 4.803 4.550 -0.020 0.000 0.334 102 Y C 1.022 176.928 175.900 0.010 0.000 1.247 102 Y CA 0.666 58.781 58.100 0.025 0.000 1.526 102 Y CB 0.555 39.026 38.460 0.019 0.000 1.284 102 Y HN 0.407 nan 8.280 nan 0.000 0.586 103 Q N 6.946 126.273 119.800 -0.788 0.000 2.430 103 Q HA 0.082 4.410 4.340 -0.019 0.000 0.245 103 Q C -1.274 174.447 176.000 -0.466 0.000 1.021 103 Q CA -0.575 54.955 55.803 -0.456 0.000 0.867 103 Q CB 0.888 29.403 28.738 -0.371 0.000 1.210 103 Q HN 0.679 nan 8.270 nan 0.000 0.487 104 Y N 3.816 124.014 120.300 -0.169 0.000 2.346 104 Y HA 0.156 4.694 4.550 -0.020 0.000 0.330 104 Y C -1.972 173.911 175.900 -0.028 0.000 1.178 104 Y CA -1.625 56.474 58.100 -0.002 0.000 1.331 104 Y CB 0.616 39.162 38.460 0.142 0.000 1.253 104 Y HN 0.450 nan 8.280 nan 0.000 0.529 105 P HA 0.045 nan 4.420 nan 0.000 0.267 105 P C -0.922 176.309 177.300 -0.117 0.000 1.200 105 P CA -0.000 62.913 63.100 -0.311 0.000 0.772 105 P CB 0.545 31.969 31.700 -0.459 0.000 0.855 106 S N 1.787 117.422 115.700 -0.109 0.000 2.661 106 S HA 0.242 4.700 4.470 -0.019 0.000 0.265 106 S C 1.432 176.023 174.600 -0.014 0.000 1.225 106 S CA -0.718 57.472 58.200 -0.017 0.000 0.986 106 S CB 0.064 63.233 63.200 -0.052 0.000 1.008 106 S HN 0.289 nan 8.310 nan 0.000 0.565 107 L N 0.201 121.438 121.223 0.023 0.000 2.046 107 L HA -0.127 4.201 4.340 -0.019 0.000 0.208 107 L C 2.089 178.997 176.870 0.064 0.000 1.077 107 L CA 1.489 56.370 54.840 0.067 0.000 0.747 107 L CB -0.855 41.211 42.059 0.012 0.000 0.896 107 L HN 0.615 nan 8.230 nan 0.000 0.432 108 D N -0.054 120.372 120.400 0.044 0.000 2.117 108 D HA -0.184 4.444 4.640 -0.019 0.000 0.197 108 D C 2.362 178.609 176.300 -0.089 0.000 0.987 108 D CA 1.126 55.137 54.000 0.018 0.000 0.829 108 D CB -0.132 40.671 40.800 0.005 0.000 0.961 108 D HN 0.413 nan 8.370 nan 0.000 0.460 109 Q N -0.077 119.588 119.800 -0.225 0.000 2.119 109 Q HA -0.052 4.276 4.340 -0.019 0.000 0.201 109 Q C 2.491 178.284 176.000 -0.345 0.000 0.972 109 Q CA 0.637 56.123 55.803 -0.528 0.000 0.847 109 Q CB -0.097 28.075 28.738 -0.944 0.000 0.903 109 Q HN 0.305 nan 8.270 nan 0.000 0.433 110 L N 0.449 121.560 121.223 -0.186 0.000 2.012 110 L HA -0.209 4.119 4.340 -0.019 0.000 0.210 110 L C 2.540 179.393 176.870 -0.029 0.000 1.073 110 L CA 1.154 55.947 54.840 -0.079 0.000 0.748 110 L CB -0.680 41.348 42.059 -0.052 0.000 0.891 110 L HN 0.211 nan 8.230 nan 0.000 0.431 111 A N -0.671 122.141 122.820 -0.015 0.000 2.019 111 A HA -0.216 4.092 4.320 -0.019 0.000 0.219 111 A C 1.833 179.521 177.584 0.173 0.000 1.164 111 A CA 1.872 53.956 52.037 0.078 0.000 0.644 111 A CB -0.428 18.642 19.000 0.117 0.000 0.805 111 A HN 0.351 nan 8.150 nan 0.000 0.449 112 D N -0.712 119.753 120.400 0.108 0.000 2.347 112 D HA 0.036 4.664 4.640 -0.019 0.000 0.213 112 D C 1.793 178.209 176.300 0.194 0.000 0.985 112 D CA 0.613 54.721 54.000 0.180 0.000 0.879 112 D CB -0.122 40.771 40.800 0.155 0.000 0.919 112 D HN 0.538 nan 8.370 nan 0.000 0.526 113 M N -0.414 119.271 119.600 0.141 0.000 2.492 113 M HA 0.054 4.523 4.480 -0.019 0.000 0.262 113 M C 1.941 178.277 176.300 0.060 0.000 1.090 113 M CA 0.460 55.840 55.300 0.133 0.000 1.110 113 M CB 0.267 32.944 32.600 0.127 0.000 1.407 113 M HN -0.012 nan 8.290 nan 0.000 0.470 114 I N 1.049 121.640 120.570 0.035 0.000 2.127 114 I HA -0.210 3.949 4.170 -0.019 0.000 0.241 114 I C -0.466 175.590 176.117 -0.102 0.000 1.075 114 I CA 1.723 62.951 61.300 -0.120 0.000 1.334 114 I CB -2.083 35.693 38.000 -0.373 0.000 1.040 114 I HN 0.137 nan 8.210 nan 0.000 0.405 115 P HA -0.139 nan 4.420 nan 0.000 0.216 115 P C 1.760 179.043 177.300 -0.029 0.000 1.150 115 P CA 1.452 64.546 63.100 -0.010 0.000 0.843 115 P CB -0.163 31.522 31.700 -0.025 0.000 0.787 116 C N -1.676 117.621 119.300 -0.005 0.000 2.419 116 C HA -0.056 4.392 4.460 -0.019 0.000 0.281 116 C C 2.707 177.670 174.990 -0.045 0.000 1.336 116 C CA 0.608 59.629 59.018 0.004 0.000 1.770 116 C CB -1.480 26.283 27.740 0.039 0.000 1.929 116 C HN 0.124 nan 8.230 nan 0.000 0.509 117 V N 0.800 120.606 119.914 -0.180 0.000 2.283 117 V HA -0.178 3.930 4.120 -0.019 0.000 0.243 117 V C 2.381 178.291 176.094 -0.308 0.000 1.039 117 V CA 1.673 63.697 62.300 -0.460 0.000 1.016 117 V CB -0.645 30.701 31.823 -0.795 0.000 0.650 117 V HN 0.517 nan 8.190 nan 0.000 0.449 118 L N -0.513 120.585 121.223 -0.209 0.000 2.042 118 L HA -0.274 4.055 4.340 -0.019 0.000 0.210 118 L C 2.672 179.489 176.870 -0.088 0.000 1.076 118 L CA 1.830 56.599 54.840 -0.119 0.000 0.749 118 L CB -0.586 41.452 42.059 -0.035 0.000 0.893 118 L HN 0.382 nan 8.230 nan 0.000 0.432 119 Q N -1.267 118.506 119.800 -0.045 0.000 2.167 119 Q HA -0.237 4.092 4.340 -0.019 0.000 0.202 119 Q C 2.060 178.053 176.000 -0.011 0.000 0.970 119 Q CA 1.494 57.284 55.803 -0.022 0.000 0.855 119 Q CB -0.144 28.593 28.738 -0.002 0.000 0.911 119 Q HN 0.482 nan 8.270 nan 0.000 0.438 120 Y N 0.189 120.412 120.300 -0.128 0.000 2.352 120 Y HA -0.111 4.427 4.550 -0.020 0.000 0.292 120 Y C 1.242 177.015 175.900 -0.212 0.000 1.136 120 Y CA 1.125 59.155 58.100 -0.116 0.000 1.227 120 Y CB 0.108 38.553 38.460 -0.025 0.000 0.991 120 Y HN 0.027 nan 8.280 nan 0.000 0.545 121 L N 0.131 121.282 121.223 -0.121 0.000 2.585 121 L HA 0.032 4.361 4.340 -0.019 0.000 0.226 121 L C 0.614 177.142 176.870 -0.570 0.000 1.113 121 L CA 0.376 54.919 54.840 -0.494 0.000 0.876 121 L CB -0.224 41.233 42.059 -1.002 0.000 1.072 121 L HN 0.155 nan 8.230 nan 0.000 0.468 122 N N -0.182 118.350 118.700 -0.280 0.000 2.714 122 N HA -0.203 4.525 4.740 -0.019 0.000 0.250 122 N C -0.551 175.008 175.510 0.082 0.000 1.117 122 N CA 0.826 53.815 53.050 -0.103 0.000 0.719 122 N CB -0.925 37.526 38.487 -0.060 0.000 1.081 122 N HN 0.088 nan 8.380 nan 0.000 0.557 123 F N 0.294 120.250 119.950 0.011 0.000 2.375 123 F HA 0.314 4.832 4.527 -0.016 0.000 0.333 123 F C 1.900 177.711 175.800 0.017 0.000 1.104 123 F CA -1.036 56.973 58.000 0.015 0.000 1.149 123 F CB 1.296 40.302 39.000 0.010 0.000 1.190 123 F HN -0.010 nan 8.300 nan 0.000 0.533 124 S N -1.692 114.154 115.700 0.243 0.000 2.604 124 S HA 0.201 4.659 4.470 -0.019 0.000 0.235 124 S C 0.212 174.895 174.600 0.138 0.000 1.043 124 S CA 0.261 58.552 58.200 0.151 0.000 0.997 124 S CB -0.168 63.098 63.200 0.111 0.000 0.956 124 S HN 0.678 nan 8.310 nan 0.000 0.535 125 T N 0.836 115.469 114.554 0.131 0.000 2.909 125 T HA 0.792 5.131 4.350 -0.019 0.000 0.299 125 T C -0.670 174.092 174.700 0.103 0.000 1.073 125 T CA -0.908 61.267 62.100 0.125 0.000 0.999 125 T CB 1.773 70.707 68.868 0.110 0.000 1.098 125 T HN 0.626 nan 8.240 nan 0.000 0.477 126 I N -1.229 119.418 120.570 0.129 0.000 2.969 126 I HA 0.765 4.924 4.170 -0.019 0.000 0.307 126 I C -1.483 174.713 176.117 0.132 0.000 1.149 126 I CA -1.893 59.468 61.300 0.102 0.000 1.008 126 I CB 2.133 40.187 38.000 0.089 0.000 1.232 126 I HN 0.663 nan 8.210 nan 0.000 0.435 127 I N 2.991 123.630 120.570 0.115 0.000 2.355 127 I HA 0.468 4.627 4.170 -0.019 0.000 0.288 127 I C 0.575 176.774 176.117 0.136 0.000 0.999 127 I CA -0.382 61.019 61.300 0.168 0.000 1.163 127 I CB 1.631 39.739 38.000 0.181 0.000 1.316 127 I HN 0.839 nan 8.210 nan 0.000 0.454 128 G N 5.754 114.648 108.800 0.156 0.000 2.390 128 G HA2 0.507 4.456 3.960 -0.019 0.000 0.270 128 G HA3 0.507 4.456 3.960 -0.019 0.000 0.270 128 G C -0.698 174.261 174.900 0.099 0.000 1.211 128 G CA -0.169 44.997 45.100 0.110 0.000 0.842 128 G HN 0.360 nan 8.290 nan 0.000 0.519 129 V N 1.969 121.903 119.914 0.033 0.000 2.447 129 V HA 0.769 4.877 4.120 -0.019 0.000 0.292 129 V C 0.542 176.695 176.094 0.098 0.000 1.021 129 V CA -0.279 62.031 62.300 0.018 0.000 0.850 129 V CB 1.364 33.117 31.823 -0.117 0.000 1.005 129 V HN 1.072 nan 8.190 nan 0.000 0.426 130 G N 2.973 111.925 108.800 0.254 0.000 2.605 130 G HA2 0.755 4.704 3.960 -0.019 0.000 0.296 130 G HA3 0.755 4.704 3.960 -0.019 0.000 0.296 130 G C -1.633 173.493 174.900 0.376 0.000 1.304 130 G CA -0.694 44.658 45.100 0.420 0.000 0.941 130 G HN 0.506 nan 8.290 nan 0.000 0.475 131 V N 0.673 120.779 119.914 0.321 0.000 2.656 131 V HA 0.802 4.910 4.120 -0.019 0.000 0.307 131 V C 1.124 177.247 176.094 0.048 0.000 1.051 131 V CA 0.675 63.029 62.300 0.091 0.000 0.893 131 V CB 0.731 32.505 31.823 -0.082 0.000 0.999 131 V HN 1.925 nan 8.190 nan 0.000 0.426 132 G N 4.042 112.810 108.800 -0.053 0.000 2.596 132 G HA2 -0.118 3.830 3.960 -0.019 0.000 0.295 132 G HA3 -0.118 3.830 3.960 -0.019 0.000 0.295 132 G C 1.254 176.169 174.900 0.025 0.000 1.240 132 G CA 0.587 45.611 45.100 -0.126 0.000 0.985 132 G HN 1.773 nan 8.290 nan 0.000 0.555 133 A N -0.669 122.098 122.820 -0.088 0.000 1.985 133 A HA -0.012 4.296 4.320 -0.019 0.000 0.223 133 A C 3.055 180.780 177.584 0.235 0.000 1.189 133 A CA 3.474 55.587 52.037 0.126 0.000 0.658 133 A CB -1.316 17.666 19.000 -0.029 0.000 0.820 133 A HN 2.322 nan 8.150 nan 0.000 0.464 134 G N -1.014 107.928 108.800 0.236 0.000 2.418 134 G HA2 0.022 3.970 3.960 -0.019 0.000 0.217 134 G HA3 0.022 3.970 3.960 -0.019 0.000 0.217 134 G C 1.764 176.784 174.900 0.200 0.000 1.158 134 G CA 1.425 46.688 45.100 0.272 0.000 0.771 134 G HN 0.917 nan 8.290 nan 0.000 0.545 135 A N -0.073 122.872 122.820 0.207 0.000 1.902 135 A HA -0.050 4.258 4.320 -0.019 0.000 0.217 135 A C 2.217 179.917 177.584 0.193 0.000 1.181 135 A CA 1.759 53.904 52.037 0.180 0.000 0.623 135 A CB -0.670 18.418 19.000 0.146 0.000 0.818 135 A HN 0.492 nan 8.150 nan 0.000 0.443 136 Y N 0.531 120.890 120.300 0.099 0.000 2.163 136 Y HA -0.164 4.374 4.550 -0.019 0.000 0.288 136 Y C 1.989 177.920 175.900 0.051 0.000 1.136 136 Y CA 1.659 59.815 58.100 0.092 0.000 1.147 136 Y CB -0.278 38.249 38.460 0.112 0.000 0.987 136 Y HN 0.268 nan 8.280 nan 0.000 0.509 137 I N -0.195 120.537 120.570 0.271 0.000 2.163 137 I HA -0.360 3.798 4.170 -0.019 0.000 0.243 137 I C 2.346 178.466 176.117 0.005 0.000 1.085 137 I CA 1.526 62.862 61.300 0.059 0.000 1.347 137 I CB -0.542 37.265 38.000 -0.322 0.000 1.044 137 I HN 0.263 nan 8.210 nan 0.000 0.408 138 L N 0.455 121.692 121.223 0.023 0.000 2.131 138 L HA -0.207 4.122 4.340 -0.019 0.000 0.210 138 L C 2.804 179.771 176.870 0.160 0.000 1.092 138 L CA 1.266 56.174 54.840 0.114 0.000 0.759 138 L CB -0.680 41.457 42.059 0.129 0.000 0.903 138 L HN 0.266 nan 8.230 nan 0.000 0.435 139 A N 0.162 123.027 122.820 0.075 0.000 1.929 139 A HA -0.212 4.097 4.320 -0.019 0.000 0.216 139 A C 2.326 179.910 177.584 0.001 0.000 1.176 139 A CA 1.525 53.603 52.037 0.068 0.000 0.628 139 A CB -0.384 18.683 19.000 0.113 0.000 0.816 139 A HN 0.308 nan 8.150 nan 0.000 0.444 140 R N -1.065 119.363 120.500 -0.121 0.000 2.073 140 R HA -0.180 4.148 4.340 -0.019 0.000 0.234 140 R C 1.900 178.199 176.300 -0.001 0.000 1.134 140 R CA 2.114 58.139 56.100 -0.125 0.000 0.952 140 R CB -1.245 28.966 30.300 -0.148 0.000 0.850 140 R HN 0.532 nan 8.270 nan 0.000 0.433 141 Y N 0.628 120.922 120.300 -0.011 0.000 2.102 141 Y HA -0.259 4.278 4.550 -0.021 0.000 0.280 141 Y C 2.092 178.041 175.900 0.082 0.000 1.178 141 Y CA 2.269 60.408 58.100 0.064 0.000 1.146 141 Y CB -0.869 37.636 38.460 0.075 0.000 0.968 141 Y HN 0.208 nan 8.280 nan 0.000 0.504 142 A N 0.286 123.097 122.820 -0.016 0.000 1.908 142 A HA -0.177 4.132 4.320 -0.019 0.000 0.218 142 A C 2.377 179.887 177.584 -0.122 0.000 1.181 142 A CA 1.878 53.881 52.037 -0.057 0.000 0.627 142 A CB -1.154 17.895 19.000 0.082 0.000 0.818 142 A HN 0.577 nan 8.150 nan 0.000 0.445 143 L N -0.308 120.864 121.223 -0.084 0.000 2.046 143 L HA -0.203 4.126 4.340 -0.019 0.000 0.208 143 L C 2.136 178.892 176.870 -0.189 0.000 1.077 143 L CA 1.359 56.149 54.840 -0.084 0.000 0.747 143 L CB -0.700 41.332 42.059 -0.046 0.000 0.896 143 L HN 0.409 nan 8.230 nan 0.000 0.432 144 N N -1.054 117.464 118.700 -0.304 0.000 2.309 144 N HA -0.101 4.628 4.740 -0.019 0.000 0.182 144 N C 0.497 175.494 175.510 -0.857 0.000 1.018 144 N CA 1.068 53.786 53.050 -0.553 0.000 0.876 144 N CB -0.013 38.115 38.487 -0.598 0.000 0.972 144 N HN 0.403 nan 8.380 nan 0.000 0.434 145 H N -1.197 117.657 119.070 -0.361 0.000 2.597 145 H HA 0.185 4.729 4.556 -0.020 0.000 0.225 145 H C -1.747 173.448 175.328 -0.222 0.000 1.422 145 H CA -1.045 54.811 56.048 -0.321 0.000 1.335 145 H CB 1.464 30.942 29.762 -0.474 0.000 1.783 145 H HN 0.132 nan 8.280 nan 0.000 0.513 146 P HA -0.105 nan 4.420 nan 0.000 0.223 146 P C 0.596 177.912 177.300 0.027 0.000 1.151 146 P CA 1.042 64.128 63.100 -0.023 0.000 0.787 146 P CB 0.231 31.915 31.700 -0.027 0.000 0.788 147 D N -1.037 119.386 120.400 0.039 0.000 2.340 147 D HA -0.063 4.565 4.640 -0.019 0.000 0.220 147 D C 1.389 177.741 176.300 0.086 0.000 1.039 147 D CA 0.678 54.713 54.000 0.057 0.000 0.866 147 D CB -1.013 39.817 40.800 0.050 0.000 0.913 147 D HN 0.184 nan 8.370 nan 0.000 0.523 148 T N -2.633 111.988 114.554 0.111 0.000 3.081 148 T HA 0.158 4.497 4.350 -0.019 0.000 0.250 148 T C 0.597 175.417 174.700 0.200 0.000 1.100 148 T CA -0.307 61.891 62.100 0.164 0.000 1.038 148 T CB -0.073 68.930 68.868 0.224 0.000 0.962 148 T HN -0.033 nan 8.240 nan 0.000 0.516 149 V N 2.071 122.087 119.914 0.170 0.000 2.370 149 V HA 0.349 4.457 4.120 -0.019 0.000 0.283 149 V C 0.713 176.896 176.094 0.148 0.000 1.023 149 V CA -0.566 61.848 62.300 0.190 0.000 0.857 149 V CB 1.506 33.451 31.823 0.202 0.000 0.985 149 V HN 0.370 nan 8.190 nan 0.000 0.443 150 E N 3.168 123.465 120.200 0.161 0.000 2.340 150 E HA 0.334 4.672 4.350 -0.019 0.000 0.194 150 E C 0.841 177.534 176.600 0.154 0.000 0.996 150 E CA 0.570 57.059 56.400 0.148 0.000 0.869 150 E CB 0.921 30.729 29.700 0.181 0.000 0.835 150 E HN 0.863 nan 8.360 nan 0.000 0.493 151 G N 0.463 109.388 108.800 0.207 0.000 2.442 151 G HA2 0.439 4.387 3.960 -0.019 0.000 0.296 151 G HA3 0.439 4.387 3.960 -0.019 0.000 0.296 151 G C -1.837 173.274 174.900 0.351 0.000 1.564 151 G CA -0.861 44.428 45.100 0.315 0.000 0.828 151 G HN -0.028 nan 8.290 nan 0.000 0.571 152 L N 0.961 122.404 121.223 0.366 0.000 2.409 152 L HA 0.555 4.883 4.340 -0.019 0.000 0.272 152 L C -0.423 176.468 176.870 0.034 0.000 0.980 152 L CA -1.148 53.809 54.840 0.196 0.000 0.826 152 L CB 2.371 44.508 42.059 0.130 0.000 1.268 152 L HN 0.345 nan 8.230 nan 0.000 0.407 153 V N 5.249 125.162 119.914 -0.001 0.000 2.333 153 V HA 0.355 4.464 4.120 -0.019 0.000 0.274 153 V C 0.018 176.115 176.094 0.006 0.000 1.028 153 V CA -0.231 62.001 62.300 -0.114 0.000 0.851 153 V CB 1.387 33.156 31.823 -0.090 0.000 1.000 153 V HN 0.493 nan 8.190 nan 0.000 0.456 154 L N 6.926 128.150 121.223 0.001 0.000 2.313 154 L HA 0.561 4.890 4.340 -0.019 0.000 0.273 154 L C -0.396 176.506 176.870 0.052 0.000 1.028 154 L CA -0.215 54.657 54.840 0.053 0.000 0.871 154 L CB 1.128 43.215 42.059 0.048 0.000 1.242 154 L HN 0.474 nan 8.230 nan 0.000 0.434 155 I N 3.170 123.782 120.570 0.069 0.000 2.365 155 I HA 0.156 4.314 4.170 -0.019 0.000 0.291 155 I C 0.506 176.627 176.117 0.007 0.000 1.004 155 I CA -0.262 61.064 61.300 0.044 0.000 1.311 155 I CB 0.687 38.712 38.000 0.041 0.000 1.401 155 I HN 0.692 nan 8.210 nan 0.000 0.491 156 N N 3.795 122.493 118.700 -0.003 0.000 2.721 156 N HA -0.230 4.498 4.740 -0.019 0.000 0.249 156 N C -0.101 175.346 175.510 -0.105 0.000 1.072 156 N CA 0.010 53.019 53.050 -0.068 0.000 0.710 156 N CB -1.118 37.232 38.487 -0.228 0.000 0.993 156 N HN 0.524 nan 8.380 nan 0.000 0.547 157 I N 0.640 121.219 120.570 0.015 0.000 2.588 157 I HA 0.037 4.195 4.170 -0.019 0.000 0.283 157 I C -0.008 176.170 176.117 0.102 0.000 1.119 157 I CA 0.384 61.733 61.300 0.082 0.000 1.419 157 I CB 0.580 38.652 38.000 0.120 0.000 1.394 157 I HN 0.058 nan 8.210 nan 0.000 0.562 158 D N 9.081 129.580 120.400 0.165 0.000 2.389 158 D HA 0.330 4.958 4.640 -0.019 0.000 0.256 158 D C -2.227 174.185 176.300 0.187 0.000 1.239 158 D CA -1.736 52.360 54.000 0.160 0.000 0.925 158 D CB 1.805 42.718 40.800 0.188 0.000 1.145 158 D HN 0.302 nan 8.370 nan 0.000 0.542 159 P HA 0.162 nan 4.420 nan 0.000 0.257 159 P C -0.586 176.730 177.300 0.028 0.000 1.281 159 P CA -0.074 63.086 63.100 0.099 0.000 0.826 159 P CB 0.244 31.948 31.700 0.007 0.000 1.237 160 N N -0.068 118.643 118.700 0.018 0.000 2.370 160 N HA 0.489 5.218 4.740 -0.019 0.000 0.303 160 N C -0.233 175.233 175.510 -0.074 0.000 1.103 160 N CA -0.853 52.178 53.050 -0.031 0.000 0.848 160 N CB 1.460 39.924 38.487 -0.039 0.000 1.235 160 N HN -0.117 nan 8.380 nan 0.000 0.496 161 A N 1.400 124.175 122.820 -0.074 0.000 2.547 161 A HA -0.044 4.265 4.320 -0.019 0.000 0.233 161 A C 0.275 177.767 177.584 -0.153 0.000 1.067 161 A CA 0.339 52.307 52.037 -0.114 0.000 0.763 161 A CB 0.088 19.066 19.000 -0.037 0.000 1.007 161 A HN 0.607 nan 8.150 nan 0.000 0.506 162 K N 1.164 121.408 120.400 -0.260 0.000 2.453 162 K HA 0.143 4.451 4.320 -0.019 0.000 0.280 162 K C 1.013 177.540 176.600 -0.120 0.000 1.045 162 K CA 0.575 56.640 56.287 -0.370 0.000 1.059 162 K CB 0.230 32.153 32.500 -0.962 0.000 0.901 162 K HN 0.845 nan 8.250 nan 0.000 0.475 163 G N 2.950 111.675 108.800 -0.126 0.000 2.683 163 G HA2 -0.101 3.847 3.960 -0.019 0.000 0.260 163 G HA3 -0.101 3.847 3.960 -0.019 0.000 0.260 163 G C 1.007 175.957 174.900 0.085 0.000 1.238 163 G CA -0.475 44.584 45.100 -0.068 0.000 0.934 163 G HN 0.952 nan 8.290 nan 0.000 0.534 164 W N -0.788 120.598 121.300 0.142 0.000 2.388 164 W HA -0.049 4.599 4.660 -0.019 0.000 0.294 164 W C 2.010 178.620 176.519 0.151 0.000 1.212 164 W CA 0.696 58.144 57.345 0.171 0.000 1.271 164 W CB -0.856 28.656 29.460 0.086 0.000 1.126 164 W HN 0.336 nan 8.180 nan 0.000 0.535 165 M N 1.144 120.463 119.600 -0.469 0.000 2.086 165 M HA -0.192 4.277 4.480 -0.019 0.000 0.261 165 M C 1.762 178.011 176.300 -0.085 0.000 1.067 165 M CA 2.075 57.175 55.300 -0.333 0.000 1.116 165 M CB -0.701 31.540 32.600 -0.598 0.000 1.348 165 M HN -0.151 nan 8.290 nan 0.000 0.407 166 D N -0.734 119.591 120.400 -0.125 0.000 2.117 166 D HA -0.170 4.458 4.640 -0.019 0.000 0.197 166 D C 1.681 177.976 176.300 -0.008 0.000 0.987 166 D CA 1.278 55.219 54.000 -0.099 0.000 0.829 166 D CB -0.389 40.278 40.800 -0.222 0.000 0.961 166 D HN 0.474 nan 8.370 nan 0.000 0.460 167 W N 1.638 122.930 121.300 -0.015 0.000 2.335 167 W HA -0.187 4.462 4.660 -0.019 0.000 0.311 167 W C 2.701 179.274 176.519 0.090 0.000 1.213 167 W CA 1.354 58.704 57.345 0.008 0.000 1.274 167 W CB -0.205 29.255 29.460 -0.000 0.000 1.148 167 W HN -0.050 nan 8.180 nan 0.000 0.498 168 A N 0.358 123.399 122.820 0.369 0.000 1.873 168 A HA -0.219 4.090 4.320 -0.019 0.000 0.218 168 A C 1.979 179.687 177.584 0.206 0.000 1.193 168 A CA 2.695 54.888 52.037 0.260 0.000 0.629 168 A CB -1.483 17.660 19.000 0.238 0.000 0.826 168 A HN 0.267 nan 8.150 nan 0.000 0.447 169 A N -1.293 121.623 122.820 0.160 0.000 1.908 169 A HA -0.255 4.054 4.320 -0.019 0.000 0.218 169 A C 2.164 179.834 177.584 0.143 0.000 1.181 169 A CA 1.922 54.028 52.037 0.114 0.000 0.627 169 A CB -1.002 18.035 19.000 0.063 0.000 0.818 169 A HN 0.789 nan 8.150 nan 0.000 0.445 170 H N 0.468 119.586 119.070 0.081 0.000 2.293 170 H HA -0.102 4.443 4.556 -0.019 0.000 0.300 170 H C 1.826 177.242 175.328 0.147 0.000 1.082 170 H CA 2.109 58.210 56.048 0.089 0.000 1.308 170 H CB -0.125 29.640 29.762 0.006 0.000 1.375 170 H HN 0.525 nan 8.280 nan 0.000 0.495 171 K N 0.522 121.119 120.400 0.328 0.000 2.057 171 K HA -0.090 4.218 4.320 -0.019 0.000 0.207 171 K C 2.531 179.199 176.600 0.112 0.000 1.049 171 K CA 0.633 57.060 56.287 0.234 0.000 0.931 171 K CB 0.038 32.691 32.500 0.255 0.000 0.714 171 K HN 0.204 nan 8.250 nan 0.000 0.440 172 L N 1.580 122.868 121.223 0.108 0.000 1.963 172 L HA -0.256 4.072 4.340 -0.019 0.000 0.220 172 L C 2.152 179.045 176.870 0.038 0.000 1.076 172 L CA 2.184 57.066 54.840 0.069 0.000 0.772 172 L CB -1.095 41.007 42.059 0.073 0.000 0.892 172 L HN 0.327 nan 8.230 nan 0.000 0.435 173 T N -0.442 114.123 114.554 0.020 0.000 2.653 173 T HA -0.211 4.127 4.350 -0.019 0.000 0.268 173 T C 1.683 176.369 174.700 -0.024 0.000 1.035 173 T CA 1.359 63.453 62.100 -0.010 0.000 1.154 173 T CB -0.984 67.868 68.868 -0.028 0.000 0.862 173 T HN 0.627 nan 8.240 nan 0.000 0.441 174 G N 1.192 109.962 108.800 -0.051 0.000 2.499 174 G HA2 -0.163 3.786 3.960 -0.019 0.000 0.221 174 G HA3 -0.163 3.786 3.960 -0.019 0.000 0.221 174 G C 1.327 176.237 174.900 0.016 0.000 1.109 174 G CA 0.506 45.592 45.100 -0.024 0.000 0.749 174 G HN 0.504 nan 8.290 nan 0.000 0.568 175 L N -0.338 120.898 121.223 0.022 0.000 2.552 175 L HA 0.120 4.448 4.340 -0.019 0.000 0.227 175 L C 2.290 179.171 176.870 0.017 0.000 1.146 175 L CA 0.878 55.733 54.840 0.026 0.000 0.858 175 L CB 0.309 42.386 42.059 0.030 0.000 0.969 175 L HN 0.155 nan 8.230 nan 0.000 0.451 176 T N -2.848 111.712 114.554 0.010 0.000 3.028 176 T HA 0.133 4.471 4.350 -0.019 0.000 0.262 176 T C 0.577 175.276 174.700 -0.001 0.000 0.916 176 T CA -0.024 62.079 62.100 0.005 0.000 0.873 176 T CB 0.627 69.499 68.868 0.006 0.000 1.232 176 T HN -0.042 nan 8.240 nan 0.000 0.529 177 S N 2.312 118.009 115.700 -0.005 0.000 2.489 177 S HA 0.564 5.023 4.470 -0.019 0.000 0.291 177 S C 0.258 174.853 174.600 -0.009 0.000 1.151 177 S CA -0.683 57.509 58.200 -0.013 0.000 1.082 177 S CB 1.328 64.516 63.200 -0.020 0.000 1.019 177 S HN 0.562 nan 8.310 nan 0.000 0.492 178 S N 3.028 118.717 115.700 -0.018 0.000 2.580 178 S HA 0.233 4.692 4.470 -0.019 0.000 0.266 178 S C 1.378 175.960 174.600 -0.030 0.000 1.354 178 S CA -0.479 57.709 58.200 -0.020 0.000 1.008 178 S CB -0.015 63.163 63.200 -0.036 0.000 0.898 178 S HN 0.622 nan 8.310 nan 0.000 0.555 179 I N 1.547 122.105 120.570 -0.019 0.000 2.179 179 I HA -0.066 4.092 4.170 -0.019 0.000 0.242 179 I C -0.780 175.233 176.117 -0.173 0.000 1.088 179 I CA 0.935 62.207 61.300 -0.046 0.000 1.357 179 I CB -1.334 36.682 38.000 0.026 0.000 1.051 179 I HN 0.534 nan 8.210 nan 0.000 0.409 180 P HA -0.206 nan 4.420 nan 0.000 0.214 180 P C 1.411 178.622 177.300 -0.149 0.000 1.163 180 P CA 1.437 64.442 63.100 -0.158 0.000 0.889 180 P CB 0.031 31.654 31.700 -0.128 0.000 0.790 181 E N -1.085 119.052 120.200 -0.106 0.000 2.097 181 E HA -0.169 4.169 4.350 -0.019 0.000 0.196 181 E C 2.056 178.594 176.600 -0.104 0.000 1.000 181 E CA 1.357 57.709 56.400 -0.079 0.000 0.804 181 E CB -0.900 28.768 29.700 -0.052 0.000 0.740 181 E HN 0.218 nan 8.360 nan 0.000 0.454 182 M N -0.649 118.868 119.600 -0.139 0.000 2.117 182 M HA -0.133 4.336 4.480 -0.019 0.000 0.262 182 M C 2.335 178.402 176.300 -0.389 0.000 1.065 182 M CA 1.237 56.443 55.300 -0.158 0.000 1.114 182 M CB -0.478 32.094 32.600 -0.047 0.000 1.361 182 M HN 0.122 nan 8.290 nan 0.000 0.408 183 I N 0.592 120.757 120.570 -0.674 0.000 2.179 183 I HA -0.309 3.849 4.170 -0.019 0.000 0.242 183 I C 2.311 178.256 176.117 -0.286 0.000 1.088 183 I CA 1.254 62.080 61.300 -0.789 0.000 1.357 183 I CB -0.387 37.179 38.000 -0.722 0.000 1.051 183 I HN 0.210 nan 8.210 nan 0.000 0.409 184 L N 0.433 121.574 121.223 -0.136 0.000 2.081 184 L HA -0.198 4.131 4.340 -0.019 0.000 0.212 184 L C 2.470 179.380 176.870 0.067 0.000 1.080 184 L CA 1.694 56.566 54.840 0.054 0.000 0.754 184 L CB -1.012 41.102 42.059 0.092 0.000 0.893 184 L HN 0.336 nan 8.230 nan 0.000 0.433 185 G N -2.044 106.757 108.800 0.001 0.000 2.625 185 G HA2 -0.270 3.678 3.960 -0.019 0.000 0.214 185 G HA3 -0.270 3.678 3.960 -0.019 0.000 0.214 185 G C 1.297 176.222 174.900 0.042 0.000 1.132 185 G CA 0.805 45.922 45.100 0.028 0.000 0.782 185 G HN 0.541 nan 8.290 nan 0.000 0.538 186 H N -0.544 118.490 119.070 -0.061 0.000 2.486 186 H HA 0.297 4.841 4.556 -0.019 0.000 0.287 186 H C 2.165 177.490 175.328 -0.006 0.000 1.010 186 H CA 0.403 56.475 56.048 0.039 0.000 1.324 186 H CB -0.013 29.779 29.762 0.049 0.000 1.446 186 H HN 0.219 nan 8.280 nan 0.000 0.537 187 L N -0.749 120.325 121.223 -0.247 0.000 2.168 187 L HA 0.166 4.495 4.340 -0.019 0.000 0.203 187 L C -0.134 176.290 176.870 -0.744 0.000 1.078 187 L CA 0.218 54.709 54.840 -0.582 0.000 0.780 187 L CB 0.131 41.781 42.059 -0.682 0.000 0.939 187 L HN 0.105 nan 8.230 nan 0.000 0.451 188 F N -0.984 118.892 119.950 -0.123 0.000 2.579 188 F HA 0.330 4.846 4.527 -0.019 0.000 0.324 188 F C 0.708 176.447 175.800 -0.102 0.000 1.058 188 F CA -1.183 56.746 58.000 -0.118 0.000 0.944 188 F CB 1.425 40.357 39.000 -0.114 0.000 1.245 188 F HN -0.222 nan 8.300 nan 0.000 0.477 189 S N 0.443 116.221 115.700 0.129 0.000 2.614 189 S HA 0.157 4.615 4.470 -0.019 0.000 0.265 189 S C 0.771 175.392 174.600 0.034 0.000 1.303 189 S CA -0.430 57.791 58.200 0.035 0.000 1.000 189 S CB 1.387 64.594 63.200 0.012 0.000 0.935 189 S HN 0.669 nan 8.310 nan 0.000 0.551 190 Q N 0.698 120.500 119.800 0.004 0.000 2.084 190 Q HA -0.082 4.247 4.340 -0.019 0.000 0.202 190 Q C 2.119 178.111 176.000 -0.013 0.000 0.978 190 Q CA 2.150 57.950 55.803 -0.004 0.000 0.844 190 Q CB -0.564 28.168 28.738 -0.010 0.000 0.898 190 Q HN 0.964 nan 8.270 nan 0.000 0.426 191 E N 0.259 120.451 120.200 -0.014 0.000 2.065 191 E HA -0.288 4.050 4.350 -0.019 0.000 0.201 191 E C 1.569 178.150 176.600 -0.032 0.000 1.016 191 E CA 1.748 58.136 56.400 -0.020 0.000 0.818 191 E CB -0.047 29.643 29.700 -0.017 0.000 0.749 191 E HN 0.473 nan 8.360 nan 0.000 0.453 192 E N 0.062 120.245 120.200 -0.029 0.000 2.150 192 E HA -0.169 4.170 4.350 -0.019 0.000 0.193 192 E C 2.323 178.857 176.600 -0.109 0.000 0.985 192 E CA 0.806 57.167 56.400 -0.066 0.000 0.814 192 E CB -0.048 29.624 29.700 -0.045 0.000 0.752 192 E HN 0.375 nan 8.360 nan 0.000 0.466 193 L N 0.936 122.115 121.223 -0.073 0.000 2.027 193 L HA -0.187 4.142 4.340 -0.019 0.000 0.206 193 L C 2.606 179.433 176.870 -0.072 0.000 1.074 193 L CA 1.295 56.086 54.840 -0.082 0.000 0.745 193 L CB -0.440 41.595 42.059 -0.040 0.000 0.898 193 L HN 0.109 nan 8.230 nan 0.000 0.433 194 S N 0.202 115.871 115.700 -0.051 0.000 2.348 194 S HA -0.154 4.304 4.470 -0.019 0.000 0.221 194 S C 2.172 176.741 174.600 -0.052 0.000 1.033 194 S CA 1.011 59.185 58.200 -0.044 0.000 1.010 194 S CB -1.373 61.808 63.200 -0.032 0.000 0.891 194 S HN 0.519 nan 8.310 nan 0.000 0.442 195 G N 2.274 111.041 108.800 -0.056 0.000 2.656 195 G HA2 -0.399 3.549 3.960 -0.019 0.000 0.223 195 G HA3 -0.399 3.549 3.960 -0.019 0.000 0.223 195 G C 0.706 175.564 174.900 -0.069 0.000 1.130 195 G CA 1.580 46.644 45.100 -0.060 0.000 0.758 195 G HN 0.571 nan 8.290 nan 0.000 0.608 196 N N -0.560 118.086 118.700 -0.090 0.000 2.727 196 N HA -0.196 4.533 4.740 -0.019 0.000 0.249 196 N C 0.855 176.310 175.510 -0.091 0.000 1.048 196 N CA 0.982 53.976 53.050 -0.093 0.000 0.714 196 N CB -1.438 37.010 38.487 -0.066 0.000 0.959 196 N HN 0.792 nan 8.380 nan 0.000 0.544 197 S N -1.128 114.506 115.700 -0.110 0.000 2.658 197 S HA 0.009 4.468 4.470 -0.019 0.000 0.249 197 S C 1.319 175.868 174.600 -0.085 0.000 1.363 197 S CA 0.514 58.658 58.200 -0.094 0.000 0.964 197 S CB 0.696 63.834 63.200 -0.103 0.000 0.973 197 S HN 0.385 nan 8.310 nan 0.000 0.588 198 E N -0.605 119.558 120.200 -0.061 0.000 2.152 198 E HA -0.019 4.319 4.350 -0.019 0.000 0.192 198 E C 1.807 178.388 176.600 -0.032 0.000 0.983 198 E CA 0.663 57.038 56.400 -0.041 0.000 0.818 198 E CB -0.249 29.436 29.700 -0.025 0.000 0.758 198 E HN 0.617 nan 8.360 nan 0.000 0.467 199 L N 0.467 121.662 121.223 -0.046 0.000 2.005 199 L HA -0.158 4.171 4.340 -0.019 0.000 0.207 199 L C 1.927 178.761 176.870 -0.059 0.000 1.072 199 L CA 1.320 56.155 54.840 -0.009 0.000 0.744 199 L CB -0.312 41.700 42.059 -0.077 0.000 0.895 199 L HN 0.225 nan 8.230 nan 0.000 0.433 200 I N -0.483 119.934 120.570 -0.255 0.000 2.248 200 I HA -0.337 3.821 4.170 -0.019 0.000 0.248 200 I C 2.502 178.522 176.117 -0.163 0.000 1.107 200 I CA 1.446 62.516 61.300 -0.383 0.000 1.373 200 I CB -1.283 36.481 38.000 -0.394 0.000 1.055 200 I HN 0.505 nan 8.210 nan 0.000 0.418 201 Q N 0.213 119.960 119.800 -0.089 0.000 2.119 201 Q HA -0.189 4.140 4.340 -0.019 0.000 0.201 201 Q C 2.332 178.322 176.000 -0.016 0.000 0.972 201 Q CA 1.301 57.076 55.803 -0.047 0.000 0.847 201 Q CB -0.029 28.684 28.738 -0.040 0.000 0.903 201 Q HN 0.393 nan 8.270 nan 0.000 0.433 202 K N -0.159 120.245 120.400 0.007 0.000 2.002 202 K HA -0.194 4.114 4.320 -0.019 0.000 0.209 202 K C 1.812 178.359 176.600 -0.088 0.000 1.048 202 K CA 1.445 57.717 56.287 -0.026 0.000 0.930 202 K CB -0.102 32.403 32.500 0.008 0.000 0.714 202 K HN 0.178 nan 8.250 nan 0.000 0.438 203 Y N 0.743 121.019 120.300 -0.041 0.000 2.181 203 Y HA -0.199 4.339 4.550 -0.019 0.000 0.288 203 Y C 2.533 178.436 175.900 0.005 0.000 1.146 203 Y CA 1.919 60.028 58.100 0.016 0.000 1.164 203 Y CB -0.369 38.166 38.460 0.124 0.000 0.982 203 Y HN 0.160 nan 8.280 nan 0.000 0.515 204 R N 0.797 121.346 120.500 0.082 0.000 2.139 204 R HA -0.218 4.111 4.340 -0.019 0.000 0.243 204 R C 2.080 178.386 176.300 0.010 0.000 1.145 204 R CA 1.879 57.992 56.100 0.022 0.000 0.976 204 R CB -0.419 29.872 30.300 -0.015 0.000 0.866 204 R HN 0.324 nan 8.270 nan 0.000 0.449 205 N N 0.385 119.101 118.700 0.028 0.000 2.336 205 N HA -0.065 4.664 4.740 -0.019 0.000 0.177 205 N C 1.792 177.339 175.510 0.062 0.000 1.018 205 N CA 1.075 54.186 53.050 0.101 0.000 0.878 205 N CB 0.041 38.568 38.487 0.066 0.000 0.997 205 N HN 0.300 nan 8.380 nan 0.000 0.433 206 I N 1.020 121.556 120.570 -0.057 0.000 2.208 206 I HA -0.254 3.905 4.170 -0.019 0.000 0.245 206 I C 2.156 178.244 176.117 -0.048 0.000 1.097 206 I CA 1.012 62.253 61.300 -0.099 0.000 1.363 206 I CB -0.044 37.808 38.000 -0.247 0.000 1.051 206 I HN 0.140 nan 8.210 nan 0.000 0.413 207 I N -0.444 120.105 120.570 -0.035 0.000 2.235 207 I HA -0.204 3.954 4.170 -0.019 0.000 0.241 207 I C 2.437 178.501 176.117 -0.089 0.000 1.085 207 I CA 1.298 62.572 61.300 -0.043 0.000 1.378 207 I CB -0.494 37.494 38.000 -0.020 0.000 1.076 207 I HN 0.142 nan 8.210 nan 0.000 0.415 208 T N -0.379 114.088 114.554 -0.144 0.000 2.833 208 T HA -0.143 4.196 4.350 -0.019 0.000 0.269 208 T C 1.338 175.773 174.700 -0.441 0.000 1.054 208 T CA 1.189 63.102 62.100 -0.312 0.000 1.135 208 T CB -0.256 68.356 68.868 -0.426 0.000 0.869 208 T HN 0.364 nan 8.240 nan 0.000 0.466 209 H N 0.121 119.168 119.070 -0.038 0.000 2.542 209 H HA 0.548 5.093 4.556 -0.019 0.000 0.283 209 H C 0.852 176.157 175.328 -0.039 0.000 1.059 209 H CA -0.409 55.617 56.048 -0.036 0.000 1.162 209 H CB -0.137 29.602 29.762 -0.039 0.000 1.539 209 H HN 0.254 nan 8.280 nan 0.000 0.543 210 A N 3.677 126.508 122.820 0.018 0.000 2.553 210 A HA 0.028 4.336 4.320 -0.019 0.000 0.258 210 A C -0.831 176.754 177.584 0.002 0.000 1.069 210 A CA -0.830 51.206 52.037 -0.001 0.000 0.767 210 A CB 0.302 19.291 19.000 -0.019 0.000 0.997 210 A HN 0.145 nan 8.150 nan 0.000 0.512 211 P HA -0.172 nan 4.420 nan 0.000 0.218 211 P C 0.642 177.932 177.300 -0.017 0.000 1.146 211 P CA 1.501 64.596 63.100 -0.007 0.000 0.813 211 P CB -0.057 31.632 31.700 -0.018 0.000 0.778 212 N N -0.153 118.533 118.700 -0.023 0.000 2.295 212 N HA -0.013 4.716 4.740 -0.019 0.000 0.221 212 N C 1.351 176.860 175.510 -0.001 0.000 1.129 212 N CA -0.244 52.789 53.050 -0.028 0.000 0.836 212 N CB -0.951 37.509 38.487 -0.046 0.000 1.040 212 N HN 0.021 nan 8.380 nan 0.000 0.494 213 L N 1.035 122.258 121.223 0.001 0.000 2.089 213 L HA -0.192 4.137 4.340 -0.019 0.000 0.213 213 L C 1.099 177.987 176.870 0.031 0.000 1.079 213 L CA 1.977 56.820 54.840 0.006 0.000 0.758 213 L CB -0.468 41.584 42.059 -0.011 0.000 0.891 213 L HN 0.032 nan 8.230 nan 0.000 0.433 214 D N -0.764 119.660 120.400 0.040 0.000 2.178 214 D HA -0.150 4.478 4.640 -0.019 0.000 0.202 214 D C 1.851 178.209 176.300 0.096 0.000 0.974 214 D CA 1.342 55.385 54.000 0.073 0.000 0.841 214 D CB -0.353 40.495 40.800 0.080 0.000 0.953 214 D HN 0.616 nan 8.370 nan 0.000 0.478 215 N N 0.579 119.327 118.700 0.080 0.000 2.142 215 N HA -0.058 4.670 4.740 -0.019 0.000 0.186 215 N C 2.058 177.607 175.510 0.064 0.000 1.023 215 N CA 0.429 53.548 53.050 0.115 0.000 0.852 215 N CB 0.119 38.647 38.487 0.068 0.000 0.998 215 N HN 0.142 nan 8.380 nan 0.000 0.424 216 I N 1.523 122.143 120.570 0.083 0.000 2.226 216 I HA -0.234 3.924 4.170 -0.019 0.000 0.245 216 I C 2.537 178.733 176.117 0.133 0.000 1.100 216 I CA 1.124 62.498 61.300 0.122 0.000 1.374 216 I CB -0.221 37.823 38.000 0.074 0.000 1.057 216 I HN 0.227 nan 8.210 nan 0.000 0.413 217 E N 1.022 121.291 120.200 0.116 0.000 2.160 217 E HA -0.251 4.087 4.350 -0.019 0.000 0.195 217 E C 1.755 178.470 176.600 0.193 0.000 0.991 217 E CA 1.266 57.782 56.400 0.192 0.000 0.810 217 E CB 0.091 29.888 29.700 0.161 0.000 0.742 217 E HN 0.444 nan 8.360 nan 0.000 0.466 218 N N -0.304 118.431 118.700 0.059 0.000 2.188 218 N HA -0.168 4.560 4.740 -0.019 0.000 0.184 218 N C 1.414 176.894 175.510 -0.049 0.000 1.018 218 N CA 0.845 53.872 53.050 -0.038 0.000 0.858 218 N CB -0.405 37.939 38.487 -0.238 0.000 0.989 218 N HN 0.284 nan 8.380 nan 0.000 0.426 219 Y N -0.036 120.109 120.300 -0.259 0.000 2.395 219 Y HA -0.062 4.476 4.550 -0.020 0.000 0.293 219 Y C 1.957 177.961 175.900 0.173 0.000 1.123 219 Y CA 0.608 58.665 58.100 -0.072 0.000 1.227 219 Y CB -0.654 37.806 38.460 0.001 0.000 1.012 219 Y HN 0.270 nan 8.280 nan 0.000 0.552 220 W N 1.155 122.437 121.300 -0.029 0.000 2.418 220 W HA -0.211 4.437 4.660 -0.020 0.000 0.292 220 W C 1.302 177.839 176.519 0.031 0.000 1.213 220 W CA 1.304 58.596 57.345 -0.088 0.000 1.283 220 W CB -0.242 29.180 29.460 -0.063 0.000 1.119 220 W HN 0.063 nan 8.180 nan 0.000 0.542 221 N N 0.859 119.576 118.700 0.028 0.000 2.025 221 N HA -0.187 4.541 4.740 -0.019 0.000 0.194 221 N C 1.893 177.380 175.510 -0.038 0.000 1.044 221 N CA 2.208 55.216 53.050 -0.070 0.000 0.851 221 N CB -1.096 37.418 38.487 0.044 0.000 1.036 221 N HN -0.008 nan 8.380 nan 0.000 0.422 222 S N 0.441 116.207 115.700 0.109 0.000 2.378 222 S HA -0.234 4.224 4.470 -0.019 0.000 0.229 222 S C 1.835 176.437 174.600 0.002 0.000 1.052 222 S CA 1.460 59.742 58.200 0.136 0.000 1.084 222 S CB -0.594 62.823 63.200 0.362 0.000 0.950 222 S HN 0.490 nan 8.310 nan 0.000 0.440 223 Y N 2.965 123.182 120.300 -0.137 0.000 2.181 223 Y HA -0.148 4.390 4.550 -0.020 0.000 0.288 223 Y C 2.040 177.697 175.900 -0.405 0.000 1.146 223 Y CA 1.716 59.643 58.100 -0.289 0.000 1.164 223 Y CB -0.527 37.731 38.460 -0.337 0.000 0.982 223 Y HN 0.232 nan 8.280 nan 0.000 0.515 224 N N 0.352 118.673 118.700 -0.632 0.000 2.309 224 N HA -0.156 4.572 4.740 -0.019 0.000 0.182 224 N C 0.610 175.818 175.510 -0.503 0.000 1.018 224 N CA 1.142 53.683 53.050 -0.849 0.000 0.876 224 N CB -0.414 37.486 38.487 -0.979 0.000 0.972 224 N HN 0.517 nan 8.380 nan 0.000 0.434 225 N N 1.430 119.978 118.700 -0.253 0.000 2.313 225 N HA 0.003 4.731 4.740 -0.019 0.000 0.207 225 N C 0.019 175.432 175.510 -0.162 0.000 1.141 225 N CA -0.094 52.915 53.050 -0.068 0.000 0.830 225 N CB 0.617 39.096 38.487 -0.014 0.000 1.008 225 N HN 0.463 nan 8.380 nan 0.000 0.481 226 R N 1.048 121.336 120.500 -0.353 0.000 2.738 226 R HA 0.220 4.548 4.340 -0.019 0.000 0.268 226 R C 0.235 176.395 176.300 -0.233 0.000 1.062 226 R CA -0.274 55.586 56.100 -0.399 0.000 1.158 226 R CB 0.723 30.521 30.300 -0.838 0.000 1.046 226 R HN 0.025 nan 8.270 nan 0.000 0.493 227 R N 0.722 121.157 120.500 -0.109 0.000 2.700 227 R HA 0.301 4.630 4.340 -0.019 0.000 0.253 227 R C -0.738 175.589 176.300 0.045 0.000 1.091 227 R CA -1.033 55.054 56.100 -0.022 0.000 1.104 227 R CB 0.403 30.703 30.300 -0.001 0.000 1.202 227 R HN 0.528 nan 8.270 nan 0.000 0.532 228 D N 0.938 121.338 120.400 -0.000 0.000 2.525 228 D HA -0.039 4.590 4.640 -0.019 0.000 0.235 228 D C 0.977 177.220 176.300 -0.093 0.000 1.137 228 D CA 0.382 54.360 54.000 -0.037 0.000 0.868 228 D CB 0.975 41.742 40.800 -0.056 0.000 1.180 228 D HN 0.439 nan 8.370 nan 0.000 0.465 229 L N 2.347 123.424 121.223 -0.243 0.000 2.307 229 L HA -0.050 4.278 4.340 -0.019 0.000 0.211 229 L C 0.634 177.170 176.870 -0.556 0.000 1.099 229 L CA 0.121 54.639 54.840 -0.535 0.000 0.816 229 L CB -0.074 41.377 42.059 -1.013 0.000 0.952 229 L HN 0.427 nan 8.230 nan 0.000 0.455 230 N N 0.111 118.570 118.700 -0.402 0.000 2.740 230 N HA -0.205 4.524 4.740 -0.019 0.000 0.248 230 N C -0.628 174.799 175.510 -0.137 0.000 1.062 230 N CA 0.562 53.484 53.050 -0.213 0.000 0.704 230 N CB -1.490 36.925 38.487 -0.120 0.000 0.968 230 N HN 0.052 nan 8.380 nan 0.000 0.547 231 F N 1.376 121.304 119.950 -0.036 0.000 2.571 231 F HA 0.055 4.572 4.527 -0.017 0.000 0.390 231 F C 1.409 177.193 175.800 -0.026 0.000 1.043 231 F CA 0.099 58.078 58.000 -0.036 0.000 1.164 231 F CB 0.255 39.230 39.000 -0.041 0.000 1.049 231 F HN 0.006 nan 8.300 nan 0.000 0.552 232 E N 4.199 124.507 120.200 0.180 0.000 2.145 232 E HA 0.229 4.568 4.350 -0.019 0.000 0.270 232 E C -0.332 176.311 176.600 0.072 0.000 0.906 232 E CA -0.982 55.474 56.400 0.092 0.000 0.761 232 E CB 1.127 30.861 29.700 0.056 0.000 1.116 232 E HN 0.611 nan 8.360 nan 0.000 0.408 233 R N 2.681 123.210 120.500 0.048 0.000 2.438 233 R HA 0.241 4.569 4.340 -0.019 0.000 0.287 233 R C 0.061 176.371 176.300 0.016 0.000 1.077 233 R CA -0.074 56.039 56.100 0.021 0.000 1.034 233 R CB 0.693 30.999 30.300 0.010 0.000 0.993 233 R HN 0.538 nan 8.270 nan 0.000 0.459 234 G N 2.917 111.723 108.800 0.010 0.000 2.716 234 G HA2 0.271 4.219 3.960 -0.019 0.000 0.296 234 G HA3 0.271 4.219 3.960 -0.019 0.000 0.296 234 G C 0.223 175.132 174.900 0.014 0.000 0.811 234 G CA -0.248 44.857 45.100 0.009 0.000 1.758 234 G HN 0.790 nan 8.290 nan 0.000 0.512 235 G N 1.009 109.823 108.800 0.023 0.000 2.509 235 G HA2 0.281 4.229 3.960 -0.019 0.000 0.269 235 G HA3 0.281 4.229 3.960 -0.019 0.000 0.269 235 G C 0.611 175.524 174.900 0.022 0.000 1.416 235 G CA -0.294 44.819 45.100 0.022 0.000 1.052 235 G HN 0.307 nan 8.290 nan 0.000 0.542 236 D N -0.622 119.789 120.400 0.019 0.000 2.183 236 D HA -0.045 4.584 4.640 -0.019 0.000 0.203 236 D C 1.110 177.425 176.300 0.025 0.000 0.969 236 D CA 0.852 54.860 54.000 0.014 0.000 0.842 236 D CB 0.145 40.949 40.800 0.006 0.000 0.957 236 D HN 0.185 nan 8.370 nan 0.000 0.484 237 I N 1.960 122.556 120.570 0.044 0.000 2.268 237 I HA 0.119 4.277 4.170 -0.019 0.000 0.290 237 I C 0.065 176.281 176.117 0.164 0.000 1.125 237 I CA -0.172 61.175 61.300 0.079 0.000 1.236 237 I CB 0.387 38.412 38.000 0.042 0.000 1.469 237 I HN -0.191 nan 8.210 nan 0.000 0.512 238 T N 2.164 116.788 114.554 0.117 0.000 2.838 238 T HA 0.637 4.976 4.350 -0.019 0.000 0.292 238 T C -0.372 174.336 174.700 0.014 0.000 1.113 238 T CA -0.995 61.148 62.100 0.072 0.000 1.008 238 T CB 1.695 70.554 68.868 -0.015 0.000 1.259 238 T HN 0.147 nan 8.240 nan 0.000 0.520 239 L N 1.105 122.254 121.223 -0.123 0.000 2.305 239 L HA 0.502 4.831 4.340 -0.019 0.000 0.281 239 L C 1.307 178.142 176.870 -0.059 0.000 1.085 239 L CA -0.683 54.099 54.840 -0.097 0.000 0.813 239 L CB 0.779 42.731 42.059 -0.178 0.000 1.157 239 L HN 0.652 nan 8.230 nan 0.000 0.436 240 R N 1.391 121.879 120.500 -0.021 0.000 2.427 240 R HA 0.170 4.498 4.340 -0.019 0.000 0.262 240 R C -0.182 176.122 176.300 0.006 0.000 0.943 240 R CA -0.189 55.906 56.100 -0.009 0.000 1.081 240 R CB 0.135 30.434 30.300 -0.003 0.000 1.166 240 R HN 0.796 nan 8.270 nan 0.000 0.534 241 C N -1.269 118.042 119.300 0.019 0.000 2.667 241 C HA 0.705 5.153 4.460 -0.019 0.000 0.323 241 C C -2.545 172.488 174.990 0.071 0.000 1.214 241 C CA -3.063 55.984 59.018 0.048 0.000 1.721 241 C CB 2.214 30.001 27.740 0.078 0.000 2.275 241 C HN 0.036 nan 8.230 nan 0.000 0.491 242 P HA 0.362 nan 4.420 nan 0.000 0.270 242 P C -0.814 176.701 177.300 0.358 0.000 1.223 242 P CA 0.233 63.435 63.100 0.170 0.000 0.785 242 P CB 0.562 32.298 31.700 0.060 0.000 0.923 243 V N 2.905 123.050 119.914 0.385 0.000 2.817 243 V HA 0.348 4.456 4.120 -0.019 0.000 0.303 243 V C -0.324 175.816 176.094 0.077 0.000 1.151 243 V CA -0.490 61.927 62.300 0.194 0.000 0.929 243 V CB 2.017 33.862 31.823 0.036 0.000 1.030 243 V HN 0.592 nan 8.190 nan 0.000 0.427 244 M N 6.259 125.685 119.600 -0.290 0.000 2.167 244 M HA 0.649 5.118 4.480 -0.019 0.000 0.333 244 M C -1.774 174.451 176.300 -0.125 0.000 1.030 244 M CA -0.406 54.732 55.300 -0.270 0.000 0.963 244 M CB 1.153 33.367 32.600 -0.644 0.000 1.589 244 M HN 0.568 nan 8.290 nan 0.000 0.431 245 L N 5.536 126.775 121.223 0.027 0.000 2.312 245 L HA 0.714 5.043 4.340 -0.019 0.000 0.281 245 L C -0.818 176.183 176.870 0.219 0.000 1.070 245 L CA -0.772 54.122 54.840 0.090 0.000 0.805 245 L CB 1.615 43.684 42.059 0.016 0.000 1.174 245 L HN 0.520 nan 8.230 nan 0.000 0.434 246 V N 3.368 123.381 119.914 0.165 0.000 2.925 246 V HA 0.723 4.832 4.120 -0.019 0.000 0.311 246 V C -0.710 175.472 176.094 0.145 0.000 1.104 246 V CA -0.664 61.721 62.300 0.142 0.000 0.954 246 V CB 2.729 34.584 31.823 0.055 0.000 1.022 246 V HN 0.479 nan 8.190 nan 0.000 0.427 247 V N 1.674 121.662 119.914 0.124 0.000 3.022 247 V HA 0.697 4.805 4.120 -0.019 0.000 0.272 247 V C 0.009 176.136 176.094 0.055 0.000 1.584 247 V CA 0.234 62.601 62.300 0.111 0.000 0.974 247 V CB 2.248 34.191 31.823 0.201 0.000 1.219 247 V HN 1.157 nan 8.190 nan 0.000 0.450 248 G N 2.180 110.996 108.800 0.027 0.000 2.507 248 G HA2 0.485 4.433 3.960 -0.019 0.000 0.271 248 G HA3 0.485 4.433 3.960 -0.019 0.000 0.271 248 G C -0.625 174.281 174.900 0.009 0.000 1.189 248 G CA -0.081 45.020 45.100 0.002 0.000 0.859 248 G HN 0.904 nan 8.290 nan 0.000 0.542 249 D N 0.005 120.401 120.400 -0.008 0.000 2.345 249 D HA 0.223 4.852 4.640 -0.019 0.000 0.247 249 D C 0.446 176.745 176.300 -0.001 0.000 1.108 249 D CA 0.200 54.198 54.000 -0.003 0.000 0.894 249 D CB 0.543 41.333 40.800 -0.017 0.000 1.203 249 D HN 0.227 nan 8.370 nan 0.000 0.430 250 Q N -0.243 119.560 119.800 0.005 0.000 2.457 250 Q HA -0.203 4.126 4.340 -0.019 0.000 0.283 250 Q C -0.912 175.081 176.000 -0.011 0.000 1.234 250 Q CA 1.059 56.861 55.803 -0.002 0.000 0.877 250 Q CB -2.386 26.349 28.738 -0.006 0.000 1.250 250 Q HN 0.502 nan 8.270 nan 0.000 0.481 251 A N -0.445 122.370 122.820 -0.009 0.000 2.311 251 A HA 0.702 5.010 4.320 -0.019 0.000 0.334 251 A C -1.353 176.185 177.584 -0.077 0.000 1.139 251 A CA -1.383 50.636 52.037 -0.031 0.000 0.830 251 A CB 0.780 19.772 19.000 -0.014 0.000 1.234 251 A HN -0.033 nan 8.150 nan 0.000 0.483 252 P HA -0.155 nan 4.420 nan 0.000 0.217 252 P C 0.534 177.587 177.300 -0.411 0.000 1.148 252 P CA 1.473 64.381 63.100 -0.320 0.000 0.828 252 P CB 0.020 31.441 31.700 -0.465 0.000 0.783 253 H N -1.492 117.560 119.070 -0.029 0.000 2.517 253 H HA 0.127 4.672 4.556 -0.019 0.000 0.282 253 H C 1.698 177.039 175.328 0.022 0.000 1.023 253 H CA 0.155 56.202 56.048 -0.002 0.000 1.169 253 H CB -0.015 29.738 29.762 -0.015 0.000 1.454 253 H HN 0.360 nan 8.280 nan 0.000 0.556 254 E N 1.523 121.772 120.200 0.081 0.000 2.070 254 E HA -0.202 4.136 4.350 -0.019 0.000 0.197 254 E C 0.818 177.475 176.600 0.096 0.000 1.004 254 E CA 1.595 58.057 56.400 0.104 0.000 0.805 254 E CB 0.320 30.067 29.700 0.078 0.000 0.744 254 E HN 0.295 nan 8.360 nan 0.000 0.451 255 D N -0.026 120.409 120.400 0.059 0.000 2.117 255 D HA -0.093 4.536 4.640 -0.019 0.000 0.198 255 D C 1.809 178.132 176.300 0.038 0.000 0.982 255 D CA 1.380 55.404 54.000 0.041 0.000 0.828 255 D CB -0.400 40.410 40.800 0.017 0.000 0.967 255 D HN 0.320 nan 8.370 nan 0.000 0.464 256 A N 0.560 123.417 122.820 0.063 0.000 1.902 256 A HA -0.133 4.175 4.320 -0.019 0.000 0.217 256 A C 2.484 180.089 177.584 0.034 0.000 1.181 256 A CA 1.278 53.353 52.037 0.064 0.000 0.623 256 A CB -0.778 18.292 19.000 0.117 0.000 0.818 256 A HN 0.136 nan 8.150 nan 0.000 0.443 257 V N -0.384 119.553 119.914 0.039 0.000 2.261 257 V HA -0.252 3.856 4.120 -0.019 0.000 0.246 257 V C 2.557 178.511 176.094 -0.233 0.000 1.047 257 V CA 1.971 64.240 62.300 -0.051 0.000 1.015 257 V CB -1.014 30.827 31.823 0.029 0.000 0.642 257 V HN 0.356 nan 8.190 nan 0.000 0.446 258 V N 0.417 120.234 119.914 -0.162 0.000 2.250 258 V HA -0.407 3.702 4.120 -0.019 0.000 0.253 258 V C 2.563 178.563 176.094 -0.156 0.000 1.065 258 V CA 2.754 64.939 62.300 -0.191 0.000 1.039 258 V CB -0.702 31.141 31.823 0.034 0.000 0.647 258 V HN 0.801 nan 8.190 nan 0.000 0.446 259 E N -0.677 119.482 120.200 -0.069 0.000 2.038 259 E HA -0.285 4.053 4.350 -0.019 0.000 0.195 259 E C 2.283 178.861 176.600 -0.036 0.000 1.000 259 E CA 2.159 58.538 56.400 -0.036 0.000 0.803 259 E CB -0.756 28.941 29.700 -0.006 0.000 0.750 259 E HN 0.551 nan 8.360 nan 0.000 0.448 260 C N 0.985 120.269 119.300 -0.028 0.000 2.363 260 C HA -0.248 4.200 4.460 -0.019 0.000 0.274 260 C C 2.719 177.649 174.990 -0.100 0.000 1.183 260 C CA 1.749 60.769 59.018 0.003 0.000 1.771 260 C CB -1.701 26.057 27.740 0.031 0.000 2.059 260 C HN 0.701 nan 8.230 nan 0.000 0.455 261 N N 0.754 119.306 118.700 -0.247 0.000 2.096 261 N HA -0.165 4.563 4.740 -0.019 0.000 0.195 261 N C 1.911 177.343 175.510 -0.130 0.000 1.017 261 N CA 2.566 55.453 53.050 -0.270 0.000 0.870 261 N CB -0.477 37.717 38.487 -0.489 0.000 1.024 261 N HN 0.742 nan 8.380 nan 0.000 0.434 262 S N -1.325 114.320 115.700 -0.092 0.000 2.474 262 S HA -0.028 4.431 4.470 -0.019 0.000 0.235 262 S C 1.713 176.304 174.600 -0.015 0.000 0.997 262 S CA 0.866 59.045 58.200 -0.036 0.000 0.949 262 S CB -0.120 63.068 63.200 -0.020 0.000 0.766 262 S HN 0.280 nan 8.310 nan 0.000 0.517 263 K N -0.045 120.352 120.400 -0.006 0.000 2.367 263 K HA 0.437 4.746 4.320 -0.019 0.000 0.194 263 K C -0.143 176.450 176.600 -0.012 0.000 1.027 263 K CA 0.013 56.321 56.287 0.034 0.000 1.075 263 K CB 0.183 32.764 32.500 0.135 0.000 0.845 263 K HN 0.390 nan 8.250 nan 0.000 0.529 264 L N 0.360 121.534 121.223 -0.082 0.000 2.330 264 L HA 0.253 4.582 4.340 -0.019 0.000 0.271 264 L C -0.291 176.529 176.870 -0.084 0.000 1.013 264 L CA -1.205 53.546 54.840 -0.148 0.000 0.816 264 L CB 1.214 43.119 42.059 -0.258 0.000 1.287 264 L HN -0.049 nan 8.230 nan 0.000 0.435 265 D N 2.986 123.340 120.400 -0.077 0.000 2.455 265 D HA -0.014 4.614 4.640 -0.019 0.000 0.265 265 D C -1.647 174.641 176.300 -0.020 0.000 1.284 265 D CA -1.196 52.780 54.000 -0.039 0.000 0.944 265 D CB 1.036 41.814 40.800 -0.036 0.000 1.121 265 D HN 0.171 nan 8.370 nan 0.000 0.525 266 P HA -0.134 nan 4.420 nan 0.000 0.221 266 P C 1.221 178.535 177.300 0.022 0.000 1.145 266 P CA 1.182 64.290 63.100 0.012 0.000 0.795 266 P CB -0.092 31.617 31.700 0.015 0.000 0.775 267 T N -3.735 110.827 114.554 0.014 0.000 2.904 267 T HA -0.095 4.243 4.350 -0.019 0.000 0.267 267 T C 1.562 176.277 174.700 0.026 0.000 1.059 267 T CA 0.996 63.105 62.100 0.016 0.000 1.137 267 T CB -0.610 68.261 68.868 0.006 0.000 0.879 267 T HN 0.178 nan 8.240 nan 0.000 0.467 268 Q N 0.507 120.323 119.800 0.027 0.000 2.135 268 Q HA 0.264 4.592 4.340 -0.019 0.000 0.231 268 Q C -0.806 175.241 176.000 0.079 0.000 0.817 268 Q CA -0.117 55.714 55.803 0.046 0.000 1.073 268 Q CB 1.141 29.895 28.738 0.025 0.000 1.176 268 Q HN 0.334 nan 8.270 nan 0.000 0.478 269 T N 0.658 115.256 114.554 0.073 0.000 2.965 269 T HA 0.287 4.626 4.350 -0.019 0.000 0.306 269 T C -0.361 174.406 174.700 0.112 0.000 0.991 269 T CA -0.501 61.646 62.100 0.079 0.000 1.001 269 T CB 1.381 70.253 68.868 0.008 0.000 0.984 269 T HN 0.142 nan 8.240 nan 0.000 0.446 270 S N 2.297 118.092 115.700 0.158 0.000 2.745 270 S HA 0.872 5.331 4.470 -0.019 0.000 0.292 270 S C -0.974 173.759 174.600 0.222 0.000 1.133 270 S CA -0.872 57.432 58.200 0.174 0.000 0.998 270 S CB 1.418 64.728 63.200 0.183 0.000 1.087 270 S HN 0.511 nan 8.310 nan 0.000 0.551 271 F N 1.078 121.045 119.950 0.027 0.000 2.831 271 F HA 0.532 5.047 4.527 -0.021 0.000 0.346 271 F C -1.725 174.086 175.800 0.018 0.000 1.224 271 F CA -1.887 56.121 58.000 0.013 0.000 1.048 271 F CB 1.143 40.151 39.000 0.014 0.000 1.339 271 F HN 0.576 nan 8.300 nan 0.000 0.514 272 L N 7.155 128.411 121.223 0.054 0.000 2.272 272 L HA 0.437 4.765 4.340 -0.019 0.000 0.284 272 L C -0.434 176.293 176.870 -0.238 0.000 1.045 272 L CA -0.050 54.722 54.840 -0.113 0.000 0.842 272 L CB 0.382 42.441 42.059 -0.000 0.000 1.224 272 L HN 0.606 nan 8.230 nan 0.000 0.430 273 K N 6.600 126.701 120.400 -0.499 0.000 2.292 273 K HA 0.397 4.706 4.320 -0.019 0.000 0.270 273 K C -1.003 175.485 176.600 -0.186 0.000 1.062 273 K CA -0.439 55.622 56.287 -0.378 0.000 0.916 273 K CB 0.543 32.696 32.500 -0.578 0.000 1.166 273 K HN 0.647 nan 8.250 nan 0.000 0.458 274 M N 3.390 122.932 119.600 -0.097 0.000 2.188 274 M HA 0.265 4.733 4.480 -0.019 0.000 0.357 274 M C 0.228 176.497 176.300 -0.052 0.000 1.204 274 M CA -0.539 54.722 55.300 -0.066 0.000 1.095 274 M CB 1.632 34.206 32.600 -0.045 0.000 1.604 274 M HN 0.590 nan 8.290 nan 0.000 0.464 275 A N 2.044 124.835 122.820 -0.048 0.000 2.445 275 A HA 0.189 4.498 4.320 -0.019 0.000 0.242 275 A C 0.574 178.141 177.584 -0.029 0.000 1.075 275 A CA -0.207 51.809 52.037 -0.035 0.000 0.777 275 A CB 0.073 19.053 19.000 -0.032 0.000 1.013 275 A HN 1.024 nan 8.150 nan 0.000 0.493 276 D N 0.151 120.537 120.400 -0.024 0.000 3.041 276 D HA -0.186 4.443 4.640 -0.019 0.000 0.220 276 D C 0.995 177.281 176.300 -0.024 0.000 1.157 276 D CA 1.504 55.491 54.000 -0.022 0.000 0.876 276 D CB -1.437 39.350 40.800 -0.022 0.000 1.107 276 D HN 0.855 nan 8.370 nan 0.000 0.422 277 S N -1.225 114.461 115.700 -0.024 0.000 2.524 277 S HA 0.431 4.889 4.470 -0.019 0.000 0.222 277 S C 1.331 175.922 174.600 -0.015 0.000 1.040 277 S CA 1.022 59.206 58.200 -0.028 0.000 0.915 277 S CB 1.451 64.630 63.200 -0.035 0.000 0.831 277 S HN 0.930 nan 8.310 nan 0.000 0.492 278 G N 0.995 109.793 108.800 -0.004 0.000 2.601 278 G HA2 -0.063 3.886 3.960 -0.019 0.000 0.252 278 G HA3 -0.063 3.886 3.960 -0.019 0.000 0.252 278 G C 0.769 175.664 174.900 -0.008 0.000 1.294 278 G CA -0.129 44.982 45.100 0.018 0.000 0.912 278 G HN 1.125 nan 8.290 nan 0.000 0.574 279 G N -1.326 107.465 108.800 -0.014 0.000 2.464 279 G HA2 0.258 4.206 3.960 -0.019 0.000 0.217 279 G HA3 0.258 4.206 3.960 -0.019 0.000 0.217 279 G C 0.834 175.598 174.900 -0.227 0.000 1.138 279 G CA 1.547 46.570 45.100 -0.128 0.000 0.793 279 G HN 0.635 nan 8.290 nan 0.000 0.539 280 Q N 0.242 119.906 119.800 -0.225 0.000 2.788 280 Q HA 0.201 4.529 4.340 -0.019 0.000 0.285 280 Q C -2.046 173.871 176.000 -0.138 0.000 1.063 280 Q CA -1.722 53.926 55.803 -0.259 0.000 0.958 280 Q CB 1.876 30.367 28.738 -0.411 0.000 1.211 280 Q HN 0.218 nan 8.270 nan 0.000 0.478 281 P HA -0.194 nan 4.420 nan 0.000 0.220 281 P C 1.364 178.606 177.300 -0.097 0.000 1.148 281 P CA 1.192 64.244 63.100 -0.079 0.000 0.803 281 P CB 0.364 32.031 31.700 -0.056 0.000 0.782 282 Q N -0.290 119.444 119.800 -0.110 0.000 2.435 282 Q HA -0.043 4.286 4.340 -0.019 0.000 0.207 282 Q C 1.553 177.476 176.000 -0.129 0.000 0.956 282 Q CA 1.289 57.031 55.803 -0.102 0.000 0.917 282 Q CB -0.993 27.715 28.738 -0.049 0.000 0.997 282 Q HN 0.300 nan 8.270 nan 0.000 0.497 283 L N 0.873 122.011 121.223 -0.143 0.000 2.470 283 L HA 0.073 4.402 4.340 -0.019 0.000 0.219 283 L C 2.205 179.007 176.870 -0.113 0.000 1.071 283 L CA 1.248 56.010 54.840 -0.131 0.000 0.850 283 L CB 0.154 42.116 42.059 -0.161 0.000 1.040 283 L HN 0.294 nan 8.230 nan 0.000 0.475 284 T N -4.914 109.579 114.554 -0.101 0.000 3.034 284 T HA 0.060 4.399 4.350 -0.019 0.000 0.248 284 T C 1.160 175.795 174.700 -0.109 0.000 1.040 284 T CA 0.041 62.090 62.100 -0.084 0.000 1.107 284 T CB 0.193 69.030 68.868 -0.052 0.000 0.932 284 T HN -0.022 nan 8.240 nan 0.000 0.474 285 Q N 1.538 121.265 119.800 -0.122 0.000 2.715 285 Q HA 0.289 4.618 4.340 -0.019 0.000 0.399 285 Q C -1.988 173.883 176.000 -0.216 0.000 1.017 285 Q CA -2.027 53.694 55.803 -0.137 0.000 1.077 285 Q CB 1.163 29.850 28.738 -0.086 0.000 1.350 285 Q HN 0.411 nan 8.270 nan 0.000 0.421 286 P HA -0.201 nan 4.420 nan 0.000 0.216 286 P C 1.386 178.357 177.300 -0.549 0.000 1.153 286 P CA 1.641 64.398 63.100 -0.571 0.000 0.858 286 P CB 0.136 31.225 31.700 -1.019 0.000 0.789 287 G N 0.631 109.125 108.800 -0.510 0.000 2.545 287 G HA2 -0.290 3.658 3.960 -0.019 0.000 0.217 287 G HA3 -0.290 3.658 3.960 -0.019 0.000 0.217 287 G C 1.775 176.698 174.900 0.040 0.000 1.218 287 G CA 1.086 46.165 45.100 -0.034 0.000 0.787 287 G HN 0.257 nan 8.290 nan 0.000 0.571 288 K N -0.588 119.807 120.400 -0.009 0.000 2.097 288 K HA -0.002 4.306 4.320 -0.019 0.000 0.206 288 K C 2.467 179.079 176.600 0.020 0.000 1.049 288 K CA 0.920 57.220 56.287 0.023 0.000 0.933 288 K CB -0.260 32.244 32.500 0.006 0.000 0.717 288 K HN 0.255 nan 8.250 nan 0.000 0.442 289 L N 1.200 122.408 121.223 -0.026 0.000 2.083 289 L HA -0.143 4.185 4.340 -0.019 0.000 0.209 289 L C 1.932 178.812 176.870 0.017 0.000 1.083 289 L CA 1.923 56.752 54.840 -0.018 0.000 0.752 289 L CB -0.869 41.152 42.059 -0.064 0.000 0.899 289 L HN 0.097 nan 8.230 nan 0.000 0.433 290 T N -0.542 114.019 114.554 0.012 0.000 2.684 290 T HA -0.204 4.134 4.350 -0.019 0.000 0.267 290 T C 1.783 176.522 174.700 0.066 0.000 1.036 290 T CA 1.771 63.914 62.100 0.071 0.000 1.148 290 T CB -0.177 68.793 68.868 0.170 0.000 0.863 290 T HN 0.438 nan 8.240 nan 0.000 0.436 291 E N 0.467 120.682 120.200 0.024 0.000 2.106 291 E HA -0.042 4.296 4.350 -0.019 0.000 0.192 291 E C 2.471 178.968 176.600 -0.171 0.000 0.984 291 E CA 0.795 57.128 56.400 -0.112 0.000 0.806 291 E CB -0.135 29.561 29.700 -0.007 0.000 0.750 291 E HN 0.463 nan 8.360 nan 0.000 0.458 292 A N 0.546 123.395 122.820 0.049 0.000 2.015 292 A HA -0.168 4.140 4.320 -0.019 0.000 0.219 292 A C 1.842 179.540 177.584 0.190 0.000 1.163 292 A CA 0.789 52.920 52.037 0.157 0.000 0.646 292 A CB -0.509 18.578 19.000 0.145 0.000 0.806 292 A HN 0.302 nan 8.150 nan 0.000 0.448 293 F N 0.710 120.653 119.950 -0.011 0.000 2.163 293 F HA -0.046 4.475 4.527 -0.010 0.000 0.297 293 F C 2.125 177.952 175.800 0.046 0.000 1.094 293 F CA 1.724 59.752 58.000 0.048 0.000 1.290 293 F CB -0.311 38.670 39.000 -0.032 0.000 1.017 293 F HN 0.237 nan 8.300 nan 0.000 0.483 294 K N -0.758 119.563 120.400 -0.131 0.000 2.044 294 K HA -0.266 4.043 4.320 -0.019 0.000 0.210 294 K C 2.021 178.482 176.600 -0.232 0.000 1.049 294 K CA 2.262 58.379 56.287 -0.284 0.000 0.927 294 K CB -0.520 31.726 32.500 -0.424 0.000 0.713 294 K HN 0.314 nan 8.250 nan 0.000 0.443 295 Y N -0.803 119.540 120.300 0.071 0.000 2.395 295 Y HA -0.049 4.486 4.550 -0.027 0.000 0.293 295 Y C 1.965 177.920 175.900 0.092 0.000 1.123 295 Y CA 0.403 58.544 58.100 0.069 0.000 1.227 295 Y CB -0.589 37.919 38.460 0.081 0.000 1.012 295 Y HN 0.110 nan 8.280 nan 0.000 0.552 296 F N 0.275 120.263 119.950 0.062 0.000 2.146 296 F HA -0.158 4.363 4.527 -0.009 0.000 0.298 296 F C 1.819 177.594 175.800 -0.041 0.000 1.096 296 F CA 1.265 59.279 58.000 0.024 0.000 1.275 296 F CB -0.565 38.455 39.000 0.034 0.000 1.008 296 F HN -0.045 nan 8.300 nan 0.000 0.480 297 L N -0.112 120.981 121.223 -0.215 0.000 1.994 297 L HA -0.262 4.067 4.340 -0.019 0.000 0.208 297 L C 2.603 179.428 176.870 -0.075 0.000 1.071 297 L CA 1.709 56.411 54.840 -0.230 0.000 0.745 297 L CB -0.926 40.992 42.059 -0.236 0.000 0.892 297 L HN 0.162 nan 8.230 nan 0.000 0.431 298 Q N -0.329 119.463 119.800 -0.014 0.000 2.112 298 Q HA -0.213 4.115 4.340 -0.019 0.000 0.206 298 Q C 2.240 178.221 176.000 -0.031 0.000 0.987 298 Q CA 1.572 57.389 55.803 0.024 0.000 0.858 298 Q CB -0.520 28.279 28.738 0.101 0.000 0.905 298 Q HN 0.653 nan 8.270 nan 0.000 0.420 299 G N 1.646 110.417 108.800 -0.047 0.000 2.469 299 G HA2 -0.267 3.681 3.960 -0.019 0.000 0.220 299 G HA3 -0.267 3.681 3.960 -0.019 0.000 0.220 299 G C 1.351 176.149 174.900 -0.170 0.000 1.136 299 G CA 1.267 46.314 45.100 -0.090 0.000 0.759 299 G HN 0.432 nan 8.290 nan 0.000 0.562 300 M N -0.416 119.028 119.600 -0.259 0.000 2.568 300 M HA 0.445 4.914 4.480 -0.019 0.000 0.226 300 M C 1.364 177.464 176.300 -0.334 0.000 1.148 300 M CA 0.656 55.796 55.300 -0.267 0.000 1.007 300 M CB 0.131 32.568 32.600 -0.272 0.000 1.651 300 M HN 0.347 nan 8.290 nan 0.000 0.488 301 G N 0.871 109.517 108.800 -0.257 0.000 2.132 301 G HA2 -0.249 3.699 3.960 -0.019 0.000 0.228 301 G HA3 -0.249 3.699 3.960 -0.019 0.000 0.228 301 G C -0.743 173.954 174.900 -0.339 0.000 1.000 301 G CA -0.335 44.599 45.100 -0.277 0.000 0.693 301 G HN 0.564 nan 8.290 nan 0.000 0.515 302 Y N 0.231 120.501 120.300 -0.050 0.000 2.330 302 Y HA 0.631 5.176 4.550 -0.009 0.000 0.336 302 Y C 1.114 177.004 175.900 -0.017 0.000 1.036 302 Y CA -1.285 56.800 58.100 -0.025 0.000 1.125 302 Y CB 1.030 39.506 38.460 0.026 0.000 1.194 302 Y HN 0.113 nan 8.280 nan 0.000 0.469 303 M N 3.607 123.301 119.600 0.155 0.000 2.303 303 M HA 0.265 4.734 4.480 -0.019 0.000 0.350 303 M C 0.183 176.539 176.300 0.093 0.000 1.518 303 M CA 0.444 55.796 55.300 0.086 0.000 1.070 303 M CB -0.303 32.327 32.600 0.050 0.000 1.910 303 M HN 0.831 nan 8.290 nan 0.000 0.458 304 A N 0.000 122.864 122.820 0.073 0.000 2.254 304 A HA 0.000 4.308 4.320 -0.019 0.000 0.244 304 A CA 0.000 52.072 52.037 0.058 0.000 0.836 304 A CB 0.000 19.012 19.000 0.020 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486