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 2hj4_1_A DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPV 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.609 176.600 0.015 0.000 1.382 74 E CA 0.000 56.407 56.400 0.011 0.000 0.976 74 E CB 0.000 29.705 29.700 0.008 0.000 0.812 75 V N 2.471 122.398 119.914 0.021 0.000 2.709 75 V HA 0.341 4.461 4.120 -0.001 0.000 0.308 75 V C -0.610 175.506 176.094 0.035 0.000 1.062 75 V CA -0.907 61.408 62.300 0.024 0.000 0.901 75 V CB 1.966 33.803 31.823 0.023 0.000 1.003 75 V HN 0.596 nan 8.190 nan 0.000 0.425 76 L N 5.193 126.438 121.223 0.036 0.000 2.410 76 L HA 0.630 4.969 4.340 -0.001 0.000 0.273 76 L C 0.441 177.349 176.870 0.063 0.000 1.144 76 L CA 1.028 55.898 54.840 0.050 0.000 0.863 76 L CB 0.992 43.075 42.059 0.040 0.000 1.140 76 L HN 0.980 nan 8.230 nan 0.000 0.463 77 T N 1.767 116.387 114.554 0.109 0.000 2.916 77 T HA 0.929 5.278 4.350 -0.001 0.000 0.292 77 T C -0.053 174.724 174.700 0.128 0.000 1.055 77 T CA -0.213 61.951 62.100 0.107 0.000 1.009 77 T CB 1.630 70.574 68.868 0.126 0.000 1.118 77 T HN 0.792 nan 8.240 nan 0.000 0.497 78 G N -1.161 107.611 108.800 -0.048 0.000 3.217 78 G HA2 0.613 4.572 3.960 -0.001 0.000 0.213 78 G HA3 0.613 4.572 3.960 -0.001 0.000 0.213 78 G C 0.774 175.426 174.900 -0.413 0.000 1.294 78 G CA -0.491 44.539 45.100 -0.116 0.000 0.987 78 G HN 1.988 nan 8.290 nan 0.000 0.584 79 G N -1.281 107.382 108.800 -0.227 0.000 2.148 79 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 79 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 79 G C 0.357 175.120 174.900 -0.228 0.000 0.981 79 G CA 0.623 45.598 45.100 -0.208 0.000 0.670 79 G HN 0.783 nan 8.290 nan 0.000 0.528 80 H N 0.229 119.321 119.070 0.036 0.000 2.505 80 H HA 0.611 5.167 4.556 -0.001 0.000 0.355 80 H C 0.363 175.713 175.328 0.037 0.000 1.179 80 H CA 0.425 56.492 56.048 0.031 0.000 1.343 80 H CB 1.468 31.245 29.762 0.026 0.000 1.501 80 H HN 0.189 nan 8.280 nan 0.000 0.569 81 S N 0.296 116.099 115.700 0.171 0.000 2.690 81 S HA 0.225 4.694 4.470 -0.001 0.000 0.291 81 S C 0.111 174.757 174.600 0.077 0.000 1.138 81 S CA -0.853 57.409 58.200 0.103 0.000 1.013 81 S CB 1.722 64.966 63.200 0.075 0.000 1.053 81 S HN 0.289 nan 8.310 nan 0.000 0.539 82 V N 3.096 123.042 119.914 0.052 0.000 2.694 82 V HA -0.008 4.111 4.120 -0.001 0.000 0.306 82 V C 1.630 177.721 176.094 -0.005 0.000 1.054 82 V CA 0.753 63.061 62.300 0.013 0.000 1.161 82 V CB 1.024 32.847 31.823 0.000 0.000 0.916 82 V HN 1.129 nan 8.190 nan 0.000 0.490 83 S N 3.603 119.288 115.700 -0.026 0.000 2.428 83 S HA 0.126 4.596 4.470 -0.001 0.000 0.230 83 S C 0.840 175.416 174.600 -0.041 0.000 1.014 83 S CA 0.437 58.617 58.200 -0.032 0.000 0.957 83 S CB 0.026 63.200 63.200 -0.043 0.000 0.784 83 S HN 1.056 nan 8.310 nan 0.000 0.499 84 A N 2.868 125.655 122.820 -0.054 0.000 2.295 84 A HA 0.726 5.046 4.320 -0.001 0.000 0.318 84 A C -2.516 175.029 177.584 -0.064 0.000 1.134 84 A CA -2.205 49.794 52.037 -0.064 0.000 0.827 84 A CB 0.290 19.240 19.000 -0.083 0.000 1.136 84 A HN 0.336 nan 8.150 nan 0.000 0.493 85 P HA 0.067 nan 4.420 nan 0.000 0.269 85 P C 0.182 177.425 177.300 -0.095 0.000 1.215 85 P CA 0.055 63.116 63.100 -0.064 0.000 0.780 85 P CB 0.587 32.259 31.700 -0.048 0.000 0.898 86 Q N 1.013 120.724 119.800 -0.150 0.000 2.135 86 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 86 Q C 1.934 177.821 176.000 -0.188 0.000 0.981 86 Q CA 1.895 57.489 55.803 -0.349 0.000 0.856 86 Q CB -0.145 28.280 28.738 -0.523 0.000 0.902 86 Q HN 0.658 nan 8.270 nan 0.000 0.425 87 E N 0.218 120.395 120.200 -0.038 0.000 2.333 87 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 87 E C 0.938 177.660 176.600 0.205 0.000 1.007 87 E CA 1.057 57.517 56.400 0.099 0.000 0.845 87 E CB -0.109 29.636 29.700 0.075 0.000 0.766 87 E HN 0.268 nan 8.360 nan 0.000 0.507 88 N N 0.545 119.289 118.700 0.074 0.000 2.412 88 N HA 0.052 4.792 4.740 -0.001 0.000 0.184 88 N C -0.204 175.392 175.510 0.144 0.000 1.101 88 N CA 0.231 53.272 53.050 -0.015 0.000 0.881 88 N CB 0.230 38.616 38.487 -0.168 0.000 0.969 88 N HN 0.136 nan 8.380 nan 0.000 0.459 89 R N 0.871 121.476 120.500 0.175 0.000 2.349 89 R HA 0.462 4.802 4.340 -0.001 0.000 0.299 89 R C 0.179 176.537 176.300 0.097 0.000 1.027 89 R CA -0.338 55.796 56.100 0.057 0.000 0.958 89 R CB 1.251 31.544 30.300 -0.012 0.000 1.047 89 R HN 0.147 nan 8.270 nan 0.000 0.468 90 I N -1.367 119.099 120.570 -0.173 0.000 3.002 90 I HA 0.512 4.682 4.170 -0.001 0.000 0.310 90 I C -1.337 174.472 176.117 -0.513 0.000 1.087 90 I CA -1.330 59.842 61.300 -0.213 0.000 1.017 90 I CB 2.044 39.911 38.000 -0.222 0.000 1.226 90 I HN 0.430 nan 8.210 nan 0.000 0.443 91 Y N 2.978 123.277 120.300 -0.001 0.000 2.332 91 Y HA 0.553 5.102 4.550 -0.001 0.000 0.326 91 Y C -0.514 175.383 175.900 -0.005 0.000 0.978 91 Y CA -0.876 57.228 58.100 0.007 0.000 1.205 91 Y CB 2.048 40.502 38.460 -0.009 0.000 1.131 91 Y HN 0.269 nan 8.280 nan 0.000 0.462 92 V N 5.279 125.258 119.914 0.107 0.000 2.333 92 V HA 0.233 4.353 4.120 -0.001 0.000 0.274 92 V C -0.038 176.055 176.094 -0.002 0.000 1.028 92 V CA -0.674 61.662 62.300 0.060 0.000 0.851 92 V CB 1.120 33.009 31.823 0.109 0.000 1.000 92 V HN 0.697 nan 8.190 nan 0.000 0.456 93 M N 5.015 124.590 119.600 -0.041 0.000 2.201 93 M HA 0.348 4.827 4.480 -0.001 0.000 0.345 93 M C -0.403 175.805 176.300 -0.153 0.000 1.352 93 M CA -0.179 55.058 55.300 -0.105 0.000 1.218 93 M CB 0.126 32.666 32.600 -0.101 0.000 1.512 93 M HN 0.558 nan 8.290 nan 0.000 0.447 94 D N 2.216 122.488 120.400 -0.213 0.000 2.347 94 D HA 0.170 4.810 4.640 -0.001 0.000 0.235 94 D C 0.871 177.071 176.300 -0.165 0.000 1.149 94 D CA 0.173 54.057 54.000 -0.192 0.000 0.850 94 D CB 1.091 41.727 40.800 -0.274 0.000 1.061 94 D HN 0.747 nan 8.370 nan 0.000 0.487 95 S N 2.219 117.835 115.700 -0.139 0.000 2.419 95 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 95 S C 1.164 175.724 174.600 -0.066 0.000 1.016 95 S CA 0.487 58.615 58.200 -0.121 0.000 0.974 95 S CB -0.437 62.708 63.200 -0.092 0.000 0.786 95 S HN 0.520 nan 8.310 nan 0.000 0.492 96 V N 1.711 121.609 119.914 -0.025 0.000 5.691 96 V HA -0.239 3.880 4.120 -0.001 0.000 0.288 96 V C 0.812 176.917 176.094 0.018 0.000 0.615 96 V CA 0.980 63.292 62.300 0.019 0.000 0.619 96 V CB -2.988 28.853 31.823 0.030 0.000 0.296 96 V HN 0.614 nan 8.190 nan 0.000 0.834 97 F N 0.747 120.625 119.950 -0.120 0.000 2.154 97 F HA -0.215 4.312 4.527 -0.001 0.000 0.301 97 F C 2.078 177.790 175.800 -0.147 0.000 1.087 97 F CA 2.501 60.418 58.000 -0.138 0.000 1.274 97 F CB 0.069 38.987 39.000 -0.136 0.000 1.009 97 F HN 0.340 nan 8.300 nan 0.000 0.485 98 M N -0.986 118.529 119.600 -0.142 0.000 2.358 98 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 98 M C 0.191 176.003 176.300 -0.813 0.000 1.064 98 M CA 1.444 56.499 55.300 -0.408 0.000 1.093 98 M CB -1.040 31.374 32.600 -0.310 0.000 1.401 98 M HN 0.131 nan 8.290 nan 0.000 0.440 99 H N -0.323 118.693 119.070 -0.090 0.000 2.511 99 H HA 0.203 4.759 4.556 -0.001 0.000 0.228 99 H C 0.720 176.003 175.328 -0.074 0.000 1.424 99 H CA -0.448 55.560 56.048 -0.068 0.000 1.321 99 H CB 0.320 30.066 29.762 -0.026 0.000 1.720 99 H HN 0.090 nan 8.280 nan 0.000 0.512 100 L N 2.063 123.224 121.223 -0.104 0.000 2.353 100 L HA -0.098 4.241 4.340 -0.001 0.000 0.220 100 L C 2.215 179.050 176.870 -0.059 0.000 1.133 100 L CA 1.752 56.483 54.840 -0.180 0.000 0.798 100 L CB -0.350 41.472 42.059 -0.395 0.000 0.922 100 L HN 0.430 nan 8.230 nan 0.000 0.445 101 T N -4.364 110.280 114.554 0.149 0.000 3.118 101 T HA -0.072 4.278 4.350 -0.001 0.000 0.260 101 T C 1.225 175.989 174.700 0.106 0.000 1.139 101 T CA 0.686 62.919 62.100 0.221 0.000 1.085 101 T CB -0.270 68.725 68.868 0.211 0.000 0.934 101 T HN 0.492 nan 8.240 nan 0.000 0.518 102 E N 1.972 122.211 120.200 0.065 0.000 2.989 102 E HA 0.221 4.571 4.350 -0.001 0.000 0.207 102 E C -0.097 176.509 176.600 0.010 0.000 0.989 102 E CA -0.377 56.052 56.400 0.048 0.000 1.186 102 E CB 0.431 30.166 29.700 0.058 0.000 1.141 102 E HN 0.634 nan 8.360 nan 0.000 0.454 103 S N 1.246 116.921 115.700 -0.041 0.000 2.576 103 S HA 0.265 4.734 4.470 -0.001 0.000 0.272 103 S C 0.214 174.761 174.600 -0.088 0.000 1.352 103 S CA -0.479 57.667 58.200 -0.090 0.000 1.021 103 S CB 1.143 64.253 63.200 -0.150 0.000 0.887 103 S HN 0.388 nan 8.310 nan 0.000 0.542 104 R N -0.360 120.054 120.500 -0.143 0.000 2.712 104 R HA 0.480 4.820 4.340 -0.001 0.000 0.272 104 R C -2.270 173.880 176.300 -0.250 0.000 1.032 104 R CA -0.899 55.107 56.100 -0.158 0.000 0.874 104 R CB 0.471 30.726 30.300 -0.076 0.000 1.256 104 R HN 0.494 nan 8.270 nan 0.000 0.468 105 V N 2.638 122.442 119.914 -0.184 0.000 2.370 105 V HA 0.356 4.476 4.120 -0.001 0.000 0.279 105 V C -0.281 175.785 176.094 -0.048 0.000 1.029 105 V CA -0.682 61.543 62.300 -0.126 0.000 0.870 105 V CB 0.927 32.721 31.823 -0.047 0.000 0.984 105 V HN 0.567 nan 8.190 nan 0.000 0.451 106 H N 3.135 122.231 119.070 0.044 0.000 2.489 106 H HA 0.536 5.092 4.556 -0.001 0.000 0.322 106 H C -0.400 174.832 175.328 -0.161 0.000 1.091 106 H CA -0.657 55.381 56.048 -0.018 0.000 1.291 106 H CB 1.865 31.791 29.762 0.273 0.000 1.436 106 H HN 0.395 nan 8.280 nan 0.000 0.480 107 V N 5.143 124.830 119.914 -0.378 0.000 2.398 107 V HA 0.248 4.367 4.120 -0.001 0.000 0.286 107 V C -0.539 175.190 176.094 -0.609 0.000 1.026 107 V CA -0.609 61.406 62.300 -0.475 0.000 0.868 107 V CB 0.398 31.955 31.823 -0.443 0.000 0.982 107 V HN 0.605 nan 8.190 nan 0.000 0.443 108 Y N 1.315 121.395 120.300 -0.366 0.000 2.570 108 Y HA 0.455 5.004 4.550 -0.001 0.000 0.345 108 Y C 0.084 175.877 175.900 -0.177 0.000 1.014 108 Y CA -0.923 57.040 58.100 -0.227 0.000 1.063 108 Y CB 1.802 40.194 38.460 -0.113 0.000 1.272 108 Y HN 0.569 nan 8.280 nan 0.000 0.477 109 D N 1.366 121.798 120.400 0.054 0.000 2.347 109 D HA 0.010 4.649 4.640 -0.001 0.000 0.235 109 D C 0.357 176.668 176.300 0.018 0.000 1.149 109 D CA -0.269 53.720 54.000 -0.018 0.000 0.850 109 D CB 0.564 41.323 40.800 -0.068 0.000 1.061 109 D HN 0.602 nan 8.370 nan 0.000 0.487 110 Y N 1.937 122.255 120.300 0.029 0.000 2.497 110 Y HA -0.084 4.465 4.550 -0.001 0.000 0.292 110 Y C 1.947 177.867 175.900 0.033 0.000 1.137 110 Y CA 1.318 59.430 58.100 0.019 0.000 1.285 110 Y CB -0.768 37.709 38.460 0.028 0.000 0.991 110 Y HN 0.297 nan 8.280 nan 0.000 0.556 111 T N -1.401 112.861 114.554 -0.485 0.000 2.985 111 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 111 T C 1.049 175.685 174.700 -0.106 0.000 1.076 111 T CA 1.177 63.083 62.100 -0.322 0.000 1.135 111 T CB -0.474 68.162 68.868 -0.388 0.000 0.890 111 T HN 0.624 nan 8.240 nan 0.000 0.480 112 N N -0.383 118.274 118.700 -0.073 0.000 2.082 112 N HA 0.265 5.005 4.740 -0.001 0.000 0.228 112 N C 1.294 176.816 175.510 0.020 0.000 1.341 112 N CA 0.318 53.354 53.050 -0.023 0.000 0.873 112 N CB 0.013 38.480 38.487 -0.033 0.000 1.137 112 N HN 0.528 nan 8.380 nan 0.000 0.505 113 G N 0.721 109.553 108.800 0.053 0.000 2.148 113 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.254 113 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.254 113 G C -0.151 174.901 174.900 0.254 0.000 0.981 113 G CA 0.492 45.664 45.100 0.121 0.000 0.670 113 G HN 0.680 nan 8.290 nan 0.000 0.528 114 K N -0.130 120.367 120.400 0.162 0.000 2.350 114 K HA 0.461 4.780 4.320 -0.001 0.000 0.279 114 K C 0.036 176.667 176.600 0.052 0.000 1.027 114 K CA -0.825 55.531 56.287 0.116 0.000 0.969 114 K CB 0.101 32.614 32.500 0.023 0.000 0.954 114 K HN 0.091 nan 8.250 nan 0.000 0.474 115 F N 6.062 125.861 119.950 -0.251 0.000 2.472 115 F HA 0.117 4.644 4.527 -0.001 0.000 0.364 115 F C 0.345 175.927 175.800 -0.365 0.000 1.090 115 F CA -0.045 57.565 58.000 -0.651 0.000 1.188 115 F CB 0.420 39.091 39.000 -0.549 0.000 1.105 115 F HN 0.523 nan 8.300 nan 0.000 0.536 116 L N 5.273 126.056 121.223 -0.733 0.000 2.556 116 L HA 0.457 4.796 4.340 -0.001 0.000 0.226 116 L C 1.038 177.663 176.870 -0.408 0.000 1.089 116 L CA 0.394 54.989 54.840 -0.409 0.000 0.864 116 L CB -0.434 41.430 42.059 -0.326 0.000 1.067 116 L HN 0.869 nan 8.230 nan 0.000 0.477 117 G N 0.620 108.919 108.800 -0.836 0.000 2.362 117 G HA2 0.344 4.304 3.960 -0.001 0.000 0.288 117 G HA3 0.344 4.304 3.960 -0.001 0.000 0.288 117 G C -1.551 173.063 174.900 -0.478 0.000 1.305 117 G CA -0.259 44.590 45.100 -0.419 0.000 0.910 117 G HN -0.012 nan 8.290 nan 0.000 0.518 118 M N -2.007 117.542 119.600 -0.085 0.000 2.682 118 M HA 0.824 5.303 4.480 -0.001 0.000 0.272 118 M C -1.541 174.743 176.300 -0.026 0.000 1.232 118 M CA -0.962 54.350 55.300 0.019 0.000 0.849 118 M CB 1.927 34.694 32.600 0.277 0.000 1.695 118 M HN 0.922 nan 8.290 nan 0.000 0.481 119 V N 2.021 121.856 119.914 -0.132 0.000 2.443 119 V HA 0.678 4.797 4.120 -0.001 0.000 0.293 119 V C -2.384 173.538 176.094 -0.286 0.000 1.021 119 V CA -1.249 60.801 62.300 -0.417 0.000 0.848 119 V CB 1.859 33.239 31.823 -0.739 0.000 0.998 119 V HN 0.810 nan 8.190 nan 0.000 0.424 120 P HA 0.220 nan 4.420 nan 0.000 0.276 120 P C 0.231 177.506 177.300 -0.043 0.000 1.230 120 P CA 0.069 63.151 63.100 -0.030 0.000 0.776 120 P CB 1.056 32.814 31.700 0.098 0.000 0.888 121 T N -0.879 113.649 114.554 -0.043 0.000 3.393 121 T HA 0.535 4.884 4.350 -0.001 0.000 0.298 121 T C 0.740 175.391 174.700 -0.082 0.000 1.004 121 T CA 0.287 62.352 62.100 -0.058 0.000 0.956 121 T CB -0.456 68.350 68.868 -0.104 0.000 1.182 121 T HN 0.592 nan 8.240 nan 0.000 0.497 122 A N 1.907 124.703 122.820 -0.040 0.000 5.481 122 A HA -0.182 4.137 4.320 -0.001 0.000 0.318 122 A C 0.004 177.585 177.584 -0.006 0.000 1.837 122 A CA 0.899 52.908 52.037 -0.047 0.000 0.717 122 A CB -1.747 17.086 19.000 -0.277 0.000 1.349 122 A HN 1.114 nan 8.150 nan 0.000 0.388 123 F N 3.132 122.999 119.950 -0.139 0.000 2.444 123 F HA 0.449 4.976 4.527 -0.001 0.000 0.360 123 F C 1.277 177.044 175.800 -0.056 0.000 1.106 123 F CA 0.577 58.535 58.000 -0.071 0.000 1.170 123 F CB -0.006 38.975 39.000 -0.032 0.000 1.113 123 F HN 0.846 nan 8.300 nan 0.000 0.521 124 N N 4.307 122.632 118.700 -0.625 0.000 2.667 124 N HA -0.175 4.565 4.740 -0.001 0.000 0.263 124 N C 0.007 175.426 175.510 -0.152 0.000 1.038 124 N CA 0.259 53.034 53.050 -0.459 0.000 0.749 124 N CB -0.680 37.461 38.487 -0.576 0.000 0.892 124 N HN 0.966 nan 8.380 nan 0.000 0.546 125 G N 1.265 109.969 108.800 -0.160 0.000 2.491 125 G HA2 0.181 4.141 3.960 -0.001 0.000 0.242 125 G HA3 0.181 4.141 3.960 -0.001 0.000 0.242 125 G C -0.399 174.413 174.900 -0.148 0.000 1.266 125 G CA -0.128 44.911 45.100 -0.102 0.000 0.844 125 G HN 0.619 nan 8.290 nan 0.000 0.571 126 H N -0.712 118.236 119.070 -0.203 0.000 2.670 126 H HA 0.641 5.196 4.556 -0.001 0.000 0.361 126 H C -0.905 174.392 175.328 -0.052 0.000 1.169 126 H CA -0.642 55.314 56.048 -0.154 0.000 1.198 126 H CB 2.598 32.196 29.762 -0.273 0.000 1.700 126 H HN 0.407 nan 8.280 nan 0.000 0.542 127 V N 1.841 121.921 119.914 0.276 0.000 2.971 127 V HA 0.311 4.430 4.120 -0.001 0.000 0.309 127 V C -1.513 174.776 176.094 0.324 0.000 1.130 127 V CA -0.430 62.049 62.300 0.298 0.000 0.964 127 V CB 2.413 34.280 31.823 0.074 0.000 1.029 127 V HN 0.969 nan 8.190 nan 0.000 0.427 128 Q N 3.720 123.641 119.800 0.201 0.000 2.565 128 Q HA 0.803 5.143 4.340 -0.001 0.000 0.294 128 Q C -2.044 173.812 176.000 -0.240 0.000 1.005 128 Q CA -0.953 54.822 55.803 -0.046 0.000 0.771 128 Q CB 2.487 31.155 28.738 -0.116 0.000 1.486 128 Q HN 0.463 nan 8.270 nan 0.000 0.422 129 V N 1.562 121.254 119.914 -0.370 0.000 2.547 129 V HA 0.390 4.509 4.120 -0.001 0.000 0.299 129 V C 0.149 175.950 176.094 -0.488 0.000 1.040 129 V CA -0.609 61.359 62.300 -0.554 0.000 0.913 129 V CB 1.569 32.965 31.823 -0.711 0.000 0.992 129 V HN 0.916 nan 8.190 nan 0.000 0.449 130 S N 3.169 118.480 115.700 -0.649 0.000 2.558 130 S HA 0.036 4.506 4.470 -0.001 0.000 0.288 130 S C 0.991 175.463 174.600 -0.214 0.000 1.318 130 S CA -0.297 57.631 58.200 -0.454 0.000 1.056 130 S CB 0.223 63.161 63.200 -0.436 0.000 0.853 130 S HN 0.693 nan 8.310 nan 0.000 0.505 131 N N 2.245 120.890 118.700 -0.092 0.000 2.192 131 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 131 N C 1.118 176.606 175.510 -0.037 0.000 1.013 131 N CA 1.657 54.677 53.050 -0.051 0.000 0.863 131 N CB -0.509 37.971 38.487 -0.012 0.000 0.990 131 N HN 0.939 nan 8.380 nan 0.000 0.430 132 D N -1.404 118.974 120.400 -0.036 0.000 2.340 132 D HA 0.098 4.737 4.640 -0.001 0.000 0.220 132 D C 1.206 177.516 176.300 0.016 0.000 1.039 132 D CA 0.698 54.695 54.000 -0.005 0.000 0.866 132 D CB -0.449 40.352 40.800 0.001 0.000 0.913 132 D HN 0.205 nan 8.370 nan 0.000 0.523 133 G N 0.798 109.579 108.800 -0.031 0.000 2.162 133 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.260 133 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.260 133 G C 1.065 176.038 174.900 0.123 0.000 0.976 133 G CA 0.606 45.741 45.100 0.059 0.000 0.655 133 G HN 0.474 nan 8.290 nan 0.000 0.533 134 K N -0.748 119.661 120.400 0.015 0.000 2.323 134 K HA 0.125 4.444 4.320 -0.001 0.000 0.197 134 K C 0.766 177.363 176.600 -0.005 0.000 1.043 134 K CA 0.621 56.926 56.287 0.031 0.000 0.997 134 K CB 0.163 32.673 32.500 0.018 0.000 0.807 134 K HN 0.190 nan 8.250 nan 0.000 0.497 135 K N 0.822 121.149 120.400 -0.121 0.000 2.435 135 K HA 0.431 4.750 4.320 -0.001 0.000 0.251 135 K C -0.636 175.750 176.600 -0.356 0.000 0.954 135 K CA -0.587 55.601 56.287 -0.164 0.000 0.820 135 K CB 2.292 34.701 32.500 -0.151 0.000 1.292 135 K HN -0.095 nan 8.250 nan 0.000 0.436 136 I N 2.180 122.642 120.570 -0.180 0.000 2.377 136 I HA 0.325 4.495 4.170 -0.001 0.000 0.293 136 I C -0.600 175.515 176.117 -0.004 0.000 0.987 136 I CA -0.869 60.301 61.300 -0.217 0.000 1.185 136 I CB 0.791 38.733 38.000 -0.096 0.000 1.341 136 I HN 0.375 nan 8.210 nan 0.000 0.455 137 Y N 3.810 124.165 120.300 0.091 0.000 2.341 137 Y HA 0.455 5.005 4.550 -0.001 0.000 0.337 137 Y C 0.724 176.842 175.900 0.363 0.000 1.014 137 Y CA -0.980 57.262 58.100 0.237 0.000 1.111 137 Y CB 1.876 40.428 38.460 0.153 0.000 1.194 137 Y HN 0.504 nan 8.280 nan 0.000 0.462 138 T N 1.236 116.103 114.554 0.522 0.000 2.932 138 T HA 0.690 5.039 4.350 -0.001 0.000 0.289 138 T C -0.725 174.053 174.700 0.129 0.000 1.039 138 T CA -1.011 61.267 62.100 0.298 0.000 1.024 138 T CB 2.156 71.103 68.868 0.132 0.000 1.090 138 T HN 0.712 nan 8.240 nan 0.000 0.496 139 M N 2.047 121.493 119.600 -0.258 0.000 2.327 139 M HA 0.603 5.082 4.480 -0.001 0.000 0.298 139 M C -1.162 175.025 176.300 -0.189 0.000 1.065 139 M CA -0.146 54.931 55.300 -0.371 0.000 0.916 139 M CB 1.982 33.973 32.600 -1.014 0.000 1.630 139 M HN 1.037 nan 8.290 nan 0.000 0.442 140 T N 1.521 116.012 114.554 -0.106 0.000 2.711 140 T HA 0.630 4.980 4.350 -0.001 0.000 0.302 140 T C -1.572 173.048 174.700 -0.132 0.000 1.373 140 T CA -0.320 61.706 62.100 -0.123 0.000 1.000 140 T CB 2.174 70.918 68.868 -0.207 0.000 1.483 140 T HN 0.697 nan 8.240 nan 0.000 0.499 141 T N 2.069 116.526 114.554 -0.163 0.000 2.848 141 T HA 0.690 5.039 4.350 -0.001 0.000 0.285 141 T C -1.588 172.940 174.700 -0.286 0.000 0.995 141 T CA -0.249 61.769 62.100 -0.138 0.000 0.970 141 T CB 0.561 69.439 68.868 0.016 0.000 0.976 141 T HN 0.440 nan 8.240 nan 0.000 0.441 142 Y N 1.395 121.653 120.300 -0.070 0.000 2.549 142 Y HA 0.570 5.119 4.550 -0.001 0.000 0.339 142 Y C 0.828 176.578 175.900 -0.250 0.000 1.053 142 Y CA -1.041 57.024 58.100 -0.059 0.000 1.105 142 Y CB 1.531 39.971 38.460 -0.033 0.000 1.258 142 Y HN 0.563 nan 8.280 nan 0.000 0.478 143 H N 0.223 119.384 119.070 0.152 0.000 2.768 143 H HA 0.195 4.750 4.556 -0.001 0.000 0.371 143 H C -0.038 175.325 175.328 0.058 0.000 1.151 143 H CA -0.607 55.478 56.048 0.063 0.000 1.165 143 H CB 2.201 31.961 29.762 -0.003 0.000 1.722 143 H HN 0.812 nan 8.280 nan 0.000 0.543 144 E N 0.904 121.187 120.200 0.138 0.000 2.171 144 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 144 E C 0.532 177.172 176.600 0.067 0.000 0.997 144 E CA 1.038 57.480 56.400 0.071 0.000 0.810 144 E CB 0.335 30.061 29.700 0.043 0.000 0.738 144 E HN 0.210 nan 8.360 nan 0.000 0.467 145 R N -0.366 120.180 120.500 0.077 0.000 2.690 145 R HA 0.263 4.603 4.340 -0.001 0.000 0.419 145 R C 0.708 177.032 176.300 0.039 0.000 1.090 145 R CA -0.126 56.000 56.100 0.044 0.000 1.064 145 R CB 0.058 30.369 30.300 0.018 0.000 1.391 145 R HN 0.193 nan 8.270 nan 0.000 0.586 146 I N -0.680 119.943 120.570 0.089 0.000 4.687 146 I HA -0.490 3.680 4.170 -0.001 0.000 0.047 146 I C 1.469 177.532 176.117 -0.091 0.000 0.625 146 I CA 2.568 63.906 61.300 0.065 0.000 0.733 146 I CB -1.468 36.560 38.000 0.048 0.000 0.682 146 I HN 0.258 nan 8.210 nan 0.000 0.158 147 T N 0.124 114.608 114.554 -0.117 0.000 3.086 147 T HA 0.335 4.684 4.350 -0.001 0.000 0.250 147 T C 0.415 174.991 174.700 -0.206 0.000 1.074 147 T CA 0.325 62.307 62.100 -0.196 0.000 0.988 147 T CB -0.059 68.738 68.868 -0.117 0.000 0.988 147 T HN 0.756 nan 8.240 nan 0.000 0.530 148 R N -0.711 119.701 120.500 -0.146 0.000 2.752 148 R HA 0.668 5.008 4.340 -0.001 0.000 0.271 148 R C -0.135 176.154 176.300 -0.018 0.000 1.026 148 R CA -0.573 55.467 56.100 -0.100 0.000 0.901 148 R CB 0.545 30.812 30.300 -0.056 0.000 1.243 148 R HN 0.375 nan 8.270 nan 0.000 0.463 149 G N 0.928 109.739 108.800 0.019 0.000 2.710 149 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.668 149 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.668 149 G C -1.285 173.697 174.900 0.138 0.000 1.320 149 G CA -0.265 44.874 45.100 0.065 0.000 0.860 149 G HN 0.774 nan 8.290 nan 0.000 0.538 150 K N 0.036 120.493 120.400 0.094 0.000 2.401 150 K HA 0.350 4.670 4.320 -0.001 0.000 0.278 150 K C 0.976 177.603 176.600 0.046 0.000 1.018 150 K CA -0.255 56.076 56.287 0.073 0.000 0.981 150 K CB 0.384 32.899 32.500 0.025 0.000 0.933 150 K HN 0.682 nan 8.250 nan 0.000 0.477 151 R N 1.869 122.351 120.500 -0.030 0.000 2.441 151 R HA 0.142 4.481 4.340 -0.001 0.000 0.284 151 R C -1.135 175.060 176.300 -0.176 0.000 1.070 151 R CA -0.169 55.734 56.100 -0.328 0.000 1.047 151 R CB 0.889 31.037 30.300 -0.254 0.000 1.016 151 R HN 0.504 nan 8.270 nan 0.000 0.477 152 S N 3.319 118.920 115.700 -0.164 0.000 2.774 152 S HA 0.198 4.667 4.470 -0.001 0.000 0.297 152 S C -1.600 173.004 174.600 0.007 0.000 1.143 152 S CA -0.896 57.286 58.200 -0.030 0.000 1.090 152 S CB 1.372 64.597 63.200 0.042 0.000 1.019 152 S HN 0.575 nan 8.310 nan 0.000 0.482 153 D N 2.715 123.101 120.400 -0.023 0.000 2.264 153 D HA 0.513 5.152 4.640 -0.001 0.000 0.250 153 D C 0.033 176.354 176.300 0.035 0.000 1.113 153 D CA -0.093 53.901 54.000 -0.010 0.000 0.871 153 D CB 1.471 42.245 40.800 -0.044 0.000 1.167 153 D HN 0.377 nan 8.370 nan 0.000 0.447 154 V N -0.627 119.332 119.914 0.075 0.000 3.114 154 V HA 0.661 4.780 4.120 -0.001 0.000 0.308 154 V C -0.548 175.620 176.094 0.123 0.000 1.168 154 V CA -0.938 61.440 62.300 0.130 0.000 1.015 154 V CB 1.843 33.806 31.823 0.234 0.000 1.050 154 V HN 0.181 nan 8.190 nan 0.000 0.433 155 V N 2.114 122.128 119.914 0.166 0.000 2.532 155 V HA 0.565 4.684 4.120 -0.001 0.000 0.295 155 V C -0.000 176.270 176.094 0.293 0.000 1.041 155 V CA -0.250 62.183 62.300 0.221 0.000 0.926 155 V CB 1.481 33.442 31.823 0.230 0.000 0.992 155 V HN 1.054 nan 8.190 nan 0.000 0.457 156 E N 2.547 122.988 120.200 0.402 0.000 2.238 156 E HA 0.591 4.941 4.350 -0.001 0.000 0.267 156 E C -1.541 175.380 176.600 0.536 0.000 0.887 156 E CA -0.744 55.967 56.400 0.517 0.000 0.769 156 E CB 2.664 32.854 29.700 0.818 0.000 1.187 156 E HN 0.401 nan 8.360 nan 0.000 0.416 157 V N 2.430 122.530 119.914 0.311 0.000 2.398 157 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 157 V C -1.022 175.135 176.094 0.104 0.000 1.026 157 V CA -0.709 61.776 62.300 0.308 0.000 0.868 157 V CB 0.344 32.264 31.823 0.162 0.000 0.982 157 V HN 0.597 nan 8.190 nan 0.000 0.443 158 W N 1.791 123.140 121.300 0.081 0.000 2.736 158 W HA 0.471 5.131 4.660 -0.001 0.000 0.335 158 W C -0.072 176.458 176.519 0.017 0.000 1.059 158 W CA -0.862 56.517 57.345 0.056 0.000 1.226 158 W CB 1.235 30.766 29.460 0.118 0.000 1.416 158 W HN 0.589 nan 8.180 nan 0.000 0.505 159 D N 1.249 121.768 120.400 0.197 0.000 2.425 159 D HA 0.295 4.935 4.640 -0.001 0.000 0.247 159 D C 1.117 177.532 176.300 0.191 0.000 1.147 159 D CA 0.553 54.638 54.000 0.142 0.000 0.879 159 D CB 1.491 42.344 40.800 0.089 0.000 1.179 159 D HN 0.441 nan 8.370 nan 0.000 0.456 160 A N 3.585 126.491 122.820 0.143 0.000 1.968 160 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 160 A C 1.586 179.285 177.584 0.192 0.000 1.169 160 A CA 1.145 53.291 52.037 0.183 0.000 0.638 160 A CB -0.082 19.044 19.000 0.210 0.000 0.812 160 A HN 0.658 nan 8.150 nan 0.000 0.446 161 D N -0.695 119.789 120.400 0.141 0.000 2.262 161 D HA 0.031 4.670 4.640 -0.001 0.000 0.212 161 D C 1.682 178.047 176.300 0.109 0.000 0.964 161 D CA 0.940 55.004 54.000 0.108 0.000 0.875 161 D CB -0.125 40.720 40.800 0.074 0.000 0.996 161 D HN 0.406 nan 8.370 nan 0.000 0.497 162 K N 0.359 120.830 120.400 0.119 0.000 2.400 162 K HA 0.207 4.526 4.320 -0.001 0.000 0.194 162 K C 0.352 177.060 176.600 0.179 0.000 1.033 162 K CA -0.055 56.306 56.287 0.123 0.000 1.021 162 K CB 0.672 33.227 32.500 0.092 0.000 0.808 162 K HN -0.013 nan 8.250 nan 0.000 0.505 163 L N 2.394 123.759 121.223 0.237 0.000 3.660 163 L HA -0.229 4.110 4.340 -0.001 0.000 0.440 163 L C -0.448 176.757 176.870 0.558 0.000 1.262 163 L CA 0.523 55.578 54.840 0.360 0.000 0.837 163 L CB -2.331 39.867 42.059 0.231 0.000 1.689 163 L HN 0.308 nan 8.230 nan 0.000 0.890 164 T N -3.074 111.746 114.554 0.443 0.000 2.885 164 T HA 0.603 4.953 4.350 -0.001 0.000 0.285 164 T C -0.484 174.078 174.700 -0.231 0.000 1.019 164 T CA -0.784 61.428 62.100 0.186 0.000 1.010 164 T CB 2.381 71.286 68.868 0.061 0.000 1.022 164 T HN 0.154 nan 8.240 nan 0.000 0.466 165 F N 1.577 120.931 119.950 -0.993 0.000 2.443 165 F HA 0.384 4.910 4.527 -0.001 0.000 0.353 165 F C 0.994 176.441 175.800 -0.587 0.000 1.101 165 F CA -0.301 56.857 58.000 -1.404 0.000 1.226 165 F CB 0.795 39.045 39.000 -1.250 0.000 1.140 165 F HN 0.827 nan 8.300 nan 0.000 0.557 166 E N 2.962 122.334 120.200 -1.379 0.000 2.357 166 E HA 0.126 4.475 4.350 -0.001 0.000 0.202 166 E C -0.473 175.479 176.600 -1.080 0.000 0.855 166 E CA -0.173 55.683 56.400 -0.907 0.000 1.048 166 E CB 0.675 30.116 29.700 -0.432 0.000 1.037 166 E HN 0.477 nan 8.360 nan 0.000 0.499 167 K N 1.154 120.832 120.400 -1.204 0.000 2.542 167 K HA 0.201 4.521 4.320 -0.001 0.000 0.259 167 K C -1.876 174.613 176.600 -0.185 0.000 0.932 167 K CA -0.400 55.566 56.287 -0.534 0.000 0.820 167 K CB 2.456 34.819 32.500 -0.228 0.000 1.345 167 K HN -0.091 nan 8.250 nan 0.000 0.432 168 E N 4.874 125.168 120.200 0.157 0.000 2.166 168 E HA 0.370 4.719 4.350 -0.001 0.000 0.275 168 E C -1.112 175.578 176.600 0.151 0.000 0.941 168 E CA -0.710 55.857 56.400 0.279 0.000 0.784 168 E CB 1.047 30.942 29.700 0.325 0.000 1.115 168 E HN 0.481 nan 8.360 nan 0.000 0.399 169 I N 3.338 123.999 120.570 0.151 0.000 2.362 169 I HA 0.190 4.359 4.170 -0.001 0.000 0.289 169 I C -0.247 175.940 176.117 0.116 0.000 0.994 169 I CA -0.702 60.668 61.300 0.116 0.000 1.158 169 I CB 1.924 39.989 38.000 0.107 0.000 1.315 169 I HN 0.409 nan 8.210 nan 0.000 0.451 170 S N 7.052 122.804 115.700 0.086 0.000 2.549 170 S HA 0.493 4.963 4.470 -0.001 0.000 0.279 170 S C -0.097 174.507 174.600 0.007 0.000 1.321 170 S CA -0.430 57.798 58.200 0.047 0.000 1.054 170 S CB 0.539 63.754 63.200 0.024 0.000 0.899 170 S HN 0.332 nan 8.310 nan 0.000 0.497 171 L N 3.951 125.140 121.223 -0.057 0.000 2.322 171 L HA 0.567 4.907 4.340 -0.001 0.000 0.269 171 L C -2.088 174.613 176.870 -0.283 0.000 1.012 171 L CA -2.613 52.092 54.840 -0.225 0.000 0.815 171 L CB 1.134 43.121 42.059 -0.119 0.000 1.295 171 L HN 0.374 nan 8.230 nan 0.000 0.438 172 P HA 0.123 nan 4.420 nan 0.000 0.272 172 P C -2.547 174.654 177.300 -0.165 0.000 1.223 172 P CA -1.404 61.527 63.100 -0.282 0.000 0.784 172 P CB -0.059 31.445 31.700 -0.326 0.000 0.923 173 P HA 0.111 nan 4.420 nan 0.000 0.226 173 P C 0.061 177.344 177.300 -0.028 0.000 1.783 173 P CA 0.198 63.263 63.100 -0.059 0.000 0.980 173 P CB -0.618 31.055 31.700 -0.045 0.000 1.967 174 K N -0.060 120.323 120.400 -0.028 0.000 2.625 174 K HA 0.174 4.493 4.320 -0.001 0.000 0.190 174 K C 0.270 176.887 176.600 0.027 0.000 1.174 174 K CA -0.738 55.557 56.287 0.013 0.000 1.103 174 K CB 0.082 32.594 32.500 0.020 0.000 0.900 174 K HN -0.049 nan 8.250 nan 0.000 0.540 175 R N 0.651 121.151 120.500 0.001 0.000 2.679 175 R HA 0.158 4.497 4.340 -0.001 0.000 0.268 175 R C 0.051 176.364 176.300 0.022 0.000 1.044 175 R CA -0.498 55.597 56.100 -0.008 0.000 1.105 175 R CB 0.299 30.567 30.300 -0.052 0.000 0.989 175 R HN 0.030 nan 8.270 nan 0.000 0.447 176 V N 3.057 122.973 119.914 0.004 0.000 2.540 176 V HA 0.011 4.130 4.120 -0.001 0.000 0.297 176 V C -0.342 175.803 176.094 0.085 0.000 1.024 176 V CA 0.426 62.782 62.300 0.094 0.000 1.105 176 V CB 0.358 32.242 31.823 0.103 0.000 0.938 176 V HN 0.839 nan 8.190 nan 0.000 0.482 177 Q N 5.551 125.468 119.800 0.195 0.000 2.398 177 Q HA 0.693 5.032 4.340 -0.001 0.000 0.251 177 Q C 0.091 176.258 176.000 0.278 0.000 0.999 177 Q CA 0.092 56.047 55.803 0.252 0.000 0.874 177 Q CB 1.688 30.625 28.738 0.331 0.000 1.215 177 Q HN 1.053 nan 8.270 nan 0.000 0.470 178 G N 1.366 110.351 108.800 0.308 0.000 2.451 178 G HA2 0.285 4.245 3.960 -0.001 0.000 0.292 178 G HA3 0.285 4.245 3.960 -0.001 0.000 0.292 178 G C -1.199 173.857 174.900 0.259 0.000 1.427 178 G CA -1.042 44.240 45.100 0.303 0.000 0.792 178 G HN 0.418 nan 8.290 nan 0.000 0.498 179 L N 0.661 121.986 121.223 0.170 0.000 2.499 179 L HA 0.118 4.457 4.340 -0.001 0.000 0.281 179 L C 0.524 177.390 176.870 -0.008 0.000 1.234 179 L CA -0.399 54.419 54.840 -0.038 0.000 0.839 179 L CB 0.324 42.274 42.059 -0.183 0.000 1.104 179 L HN 0.461 nan 8.230 nan 0.000 0.500 180 N N 2.196 120.766 118.700 -0.215 0.000 3.254 180 N HA 0.073 4.812 4.740 -0.001 0.000 0.308 180 N C -0.727 174.775 175.510 -0.013 0.000 1.281 180 N CA 0.059 53.013 53.050 -0.160 0.000 1.212 180 N CB -0.157 38.154 38.487 -0.292 0.000 1.478 180 N HN 0.372 nan 8.380 nan 0.000 0.548 181 Y N 0.632 121.044 120.300 0.186 0.000 2.610 181 Y HA -0.068 4.481 4.550 -0.001 0.000 0.332 181 Y C 1.736 177.747 175.900 0.185 0.000 1.201 181 Y CA -0.265 57.961 58.100 0.209 0.000 1.465 181 Y CB 0.693 39.307 38.460 0.257 0.000 1.283 181 Y HN 0.196 nan 8.280 nan 0.000 0.563 182 D N 2.628 123.214 120.400 0.309 0.000 2.133 182 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 182 D C 2.134 178.545 176.300 0.185 0.000 0.997 182 D CA 1.718 55.849 54.000 0.217 0.000 0.840 182 D CB -0.429 40.473 40.800 0.170 0.000 0.947 182 D HN 0.892 nan 8.370 nan 0.000 0.452 183 G N -0.123 108.780 108.800 0.171 0.000 2.776 183 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.209 183 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.209 183 G C 1.446 176.325 174.900 -0.035 0.000 1.145 183 G CA -0.003 45.130 45.100 0.056 0.000 0.791 183 G HN 0.274 nan 8.290 nan 0.000 0.530 184 L N -1.378 119.874 121.223 0.047 0.000 2.446 184 L HA 0.366 4.705 4.340 -0.001 0.000 0.219 184 L C 0.151 177.054 176.870 0.056 0.000 1.116 184 L CA 0.119 54.927 54.840 -0.053 0.000 0.844 184 L CB 0.264 42.333 42.059 0.016 0.000 0.970 184 L HN 0.158 nan 8.230 nan 0.000 0.457 185 F N 1.176 121.093 119.950 -0.054 0.000 3.164 185 F HA 0.460 4.987 4.527 -0.001 0.000 0.375 185 F C -0.415 175.381 175.800 -0.007 0.000 1.257 185 F CA -0.813 57.164 58.000 -0.038 0.000 1.171 185 F CB 0.402 39.423 39.000 0.034 0.000 1.588 185 F HN -0.228 nan 8.300 nan 0.000 0.604 186 R N 2.869 123.220 120.500 -0.248 0.000 2.987 186 R HA 0.606 4.946 4.340 -0.001 0.000 0.248 186 R C -1.062 175.064 176.300 -0.290 0.000 1.264 186 R CA -0.845 55.111 56.100 -0.241 0.000 1.026 186 R CB 2.128 32.338 30.300 -0.150 0.000 1.286 186 R HN 0.703 nan 8.270 nan 0.000 0.483 187 Q N -0.823 118.874 119.800 -0.170 0.000 2.501 187 Q HA 0.443 4.782 4.340 -0.001 0.000 0.288 187 Q C -0.896 175.086 176.000 -0.031 0.000 1.051 187 Q CA -0.900 54.838 55.803 -0.107 0.000 0.788 187 Q CB 1.724 30.429 28.738 -0.055 0.000 1.469 187 Q HN 0.612 nan 8.270 nan 0.000 0.416 188 T N -1.019 113.557 114.554 0.037 0.000 2.898 188 T HA 0.100 4.450 4.350 -0.001 0.000 0.301 188 T C 1.020 175.761 174.700 0.068 0.000 1.049 188 T CA 0.356 62.517 62.100 0.101 0.000 1.095 188 T CB 0.773 69.765 68.868 0.207 0.000 0.976 188 T HN 0.632 nan 8.240 nan 0.000 0.539 189 T N 1.643 116.242 114.554 0.075 0.000 2.699 189 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 189 T C 1.565 176.292 174.700 0.045 0.000 1.036 189 T CA 1.899 64.033 62.100 0.058 0.000 1.147 189 T CB -0.622 68.286 68.868 0.067 0.000 0.862 189 T HN 0.954 nan 8.240 nan 0.000 0.446 190 D N 0.752 121.183 120.400 0.052 0.000 2.378 190 D HA 0.135 4.775 4.640 -0.001 0.000 0.227 190 D C 1.561 177.858 176.300 -0.004 0.000 1.012 190 D CA 0.832 54.849 54.000 0.028 0.000 0.905 190 D CB -0.921 39.901 40.800 0.036 0.000 0.895 190 D HN 0.500 nan 8.370 nan 0.000 0.532 191 G N 0.520 109.321 108.800 0.001 0.000 2.168 191 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.263 191 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.263 191 G C 1.216 176.059 174.900 -0.095 0.000 0.977 191 G CA 0.582 45.673 45.100 -0.015 0.000 0.659 191 G HN 0.339 nan 8.290 nan 0.000 0.533 192 K N -0.798 119.479 120.400 -0.205 0.000 2.243 192 K HA 0.283 4.603 4.320 -0.001 0.000 0.201 192 K C 0.533 176.628 176.600 -0.841 0.000 1.051 192 K CA 0.644 56.601 56.287 -0.549 0.000 0.970 192 K CB 0.086 32.147 32.500 -0.731 0.000 0.755 192 K HN 0.465 nan 8.250 nan 0.000 0.465 193 F N 0.174 120.092 119.950 -0.053 0.000 2.540 193 F HA 0.431 4.957 4.527 -0.001 0.000 0.317 193 F C 0.255 175.966 175.800 -0.148 0.000 1.104 193 F CA -1.078 56.865 58.000 -0.094 0.000 0.913 193 F CB 1.405 40.366 39.000 -0.065 0.000 1.170 193 F HN -0.320 nan 8.300 nan 0.000 0.450 194 I N 3.381 123.933 120.570 -0.029 0.000 2.395 194 I HA 0.374 4.543 4.170 -0.001 0.000 0.289 194 I C -0.773 175.271 176.117 -0.122 0.000 1.023 194 I CA -0.694 60.509 61.300 -0.161 0.000 1.350 194 I CB 1.233 39.076 38.000 -0.260 0.000 1.409 194 I HN 0.228 nan 8.210 nan 0.000 0.507 195 V N 7.417 127.203 119.914 -0.213 0.000 2.407 195 V HA 0.472 4.591 4.120 -0.001 0.000 0.291 195 V C -0.325 175.637 176.094 -0.220 0.000 1.018 195 V CA -0.616 61.495 62.300 -0.314 0.000 0.842 195 V CB 1.351 32.793 31.823 -0.635 0.000 0.996 195 V HN 0.532 nan 8.190 nan 0.000 0.426 196 L N 2.371 123.526 121.223 -0.115 0.000 2.371 196 L HA 0.899 5.238 4.340 -0.001 0.000 0.262 196 L C -0.619 176.199 176.870 -0.087 0.000 1.006 196 L CA -0.970 53.870 54.840 0.001 0.000 0.818 196 L CB 1.853 44.023 42.059 0.184 0.000 1.354 196 L HN 0.471 nan 8.230 nan 0.000 0.415 197 Q N 1.753 121.462 119.800 -0.152 0.000 2.256 197 Q HA 0.482 4.821 4.340 -0.001 0.000 0.254 197 Q C -1.224 174.709 176.000 -0.112 0.000 0.916 197 Q CA 0.154 55.810 55.803 -0.244 0.000 0.932 197 Q CB 0.964 29.358 28.738 -0.575 0.000 1.207 197 Q HN 0.741 nan 8.270 nan 0.000 0.426 198 N N 1.816 120.509 118.700 -0.013 0.000 2.430 198 N HA 0.809 5.548 4.740 -0.001 0.000 0.298 198 N C -1.565 174.056 175.510 0.185 0.000 1.130 198 N CA -0.405 52.694 53.050 0.080 0.000 0.894 198 N CB 1.979 40.523 38.487 0.096 0.000 1.209 198 N HN 0.630 nan 8.380 nan 0.000 0.503 199 A N -0.151 122.785 122.820 0.193 0.000 2.465 199 A HA 0.446 4.765 4.320 -0.001 0.000 0.292 199 A C 0.101 177.763 177.584 0.131 0.000 1.041 199 A CA -0.574 51.593 52.037 0.217 0.000 0.718 199 A CB 0.615 19.798 19.000 0.306 0.000 1.266 199 A HN 0.614 nan 8.150 nan 0.000 0.403 200 S N 1.653 117.412 115.700 0.099 0.000 2.603 200 S HA 0.203 4.672 4.470 -0.001 0.000 0.232 200 S C -0.537 174.094 174.600 0.051 0.000 1.016 200 S CA 0.442 58.682 58.200 0.067 0.000 0.976 200 S CB -0.445 62.789 63.200 0.056 0.000 0.921 200 S HN 0.619 nan 8.310 nan 0.000 0.516 201 P HA 0.403 nan 4.420 nan 0.000 0.245 201 P C 0.391 177.728 177.300 0.062 0.000 1.206 201 P CA 0.119 63.251 63.100 0.052 0.000 0.781 201 P CB -0.290 31.424 31.700 0.023 0.000 0.994 202 A N 1.402 124.258 122.820 0.060 0.000 2.520 202 A HA 0.343 4.662 4.320 -0.001 0.000 0.245 202 A C 0.762 178.413 177.584 0.111 0.000 1.072 202 A CA 0.169 52.247 52.037 0.068 0.000 0.761 202 A CB -0.340 18.693 19.000 0.054 0.000 1.004 202 A HN 0.398 nan 8.150 nan 0.000 0.499 203 T N 0.594 115.232 114.554 0.140 0.000 2.889 203 T HA 0.657 5.007 4.350 -0.001 0.000 0.291 203 T C 0.105 174.895 174.700 0.149 0.000 0.995 203 T CA 0.111 62.338 62.100 0.211 0.000 1.092 203 T CB 0.983 70.058 68.868 0.345 0.000 0.954 203 T HN 1.698 nan 8.240 nan 0.000 0.506 204 S N 1.716 117.498 115.700 0.137 0.000 2.625 204 S HA 0.699 5.168 4.470 -0.001 0.000 0.271 204 S C -1.212 173.435 174.600 0.078 0.000 1.161 204 S CA -1.156 57.106 58.200 0.104 0.000 0.820 204 S CB 0.947 64.208 63.200 0.103 0.000 1.137 204 S HN 0.773 nan 8.310 nan 0.000 0.470 205 I N 1.413 122.022 120.570 0.066 0.000 2.378 205 I HA 0.558 4.728 4.170 -0.001 0.000 0.291 205 I C 0.721 176.849 176.117 0.018 0.000 0.992 205 I CA -0.602 60.707 61.300 0.016 0.000 1.154 205 I CB 1.717 39.725 38.000 0.014 0.000 1.315 205 I HN 0.929 nan 8.210 nan 0.000 0.448 206 G N 7.147 115.962 108.800 0.025 0.000 2.372 206 G HA2 0.582 4.541 3.960 -0.001 0.000 0.283 206 G HA3 0.582 4.541 3.960 -0.001 0.000 0.283 206 G C -0.495 174.276 174.900 -0.216 0.000 1.177 206 G CA -0.343 44.745 45.100 -0.019 0.000 0.842 206 G HN 0.354 nan 8.290 nan 0.000 0.503 207 I N 2.178 122.472 120.570 -0.460 0.000 2.378 207 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 207 I C -0.320 175.593 176.117 -0.340 0.000 0.992 207 I CA -0.962 60.137 61.300 -0.334 0.000 1.154 207 I CB 1.373 39.188 38.000 -0.309 0.000 1.315 207 I HN 0.033 nan 8.210 nan 0.000 0.448 208 V N 5.127 124.990 119.914 -0.086 0.000 2.384 208 V HA 0.231 4.351 4.120 -0.001 0.000 0.287 208 V C 0.057 176.236 176.094 0.142 0.000 1.020 208 V CA -0.701 61.611 62.300 0.020 0.000 0.850 208 V CB 1.969 33.823 31.823 0.052 0.000 0.987 208 V HN 0.644 nan 8.190 nan 0.000 0.436 209 D N 4.245 124.748 120.400 0.173 0.000 2.344 209 D HA 0.123 4.762 4.640 -0.001 0.000 0.253 209 D C 0.996 177.272 176.300 -0.040 0.000 1.255 209 D CA 0.111 54.195 54.000 0.138 0.000 0.894 209 D CB 1.869 42.777 40.800 0.180 0.000 1.067 209 D HN 0.261 nan 8.370 nan 0.000 0.492 210 V N 4.891 124.709 119.914 -0.160 0.000 2.261 210 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 210 V C 2.530 178.564 176.094 -0.100 0.000 1.047 210 V CA 2.209 64.412 62.300 -0.162 0.000 1.015 210 V CB -0.838 30.865 31.823 -0.201 0.000 0.642 210 V HN 0.715 nan 8.190 nan 0.000 0.446 211 A N -0.379 122.371 122.820 -0.117 0.000 1.908 211 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 211 A C 2.268 179.827 177.584 -0.041 0.000 1.181 211 A CA 2.054 54.047 52.037 -0.074 0.000 0.627 211 A CB -0.445 18.501 19.000 -0.089 0.000 0.818 211 A HN 0.557 nan 8.150 nan 0.000 0.445 212 K N -1.590 118.792 120.400 -0.030 0.000 2.366 212 K HA 0.137 4.457 4.320 -0.001 0.000 0.198 212 K C 0.995 177.600 176.600 0.010 0.000 1.044 212 K CA 0.477 56.765 56.287 0.001 0.000 0.973 212 K CB -0.186 32.330 32.500 0.025 0.000 0.767 212 K HN 0.688 nan 8.250 nan 0.000 0.475 213 G N 2.923 111.724 108.800 0.002 0.000 2.295 213 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.287 213 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.287 213 G C -0.906 174.024 174.900 0.050 0.000 1.055 213 G CA 0.400 45.510 45.100 0.016 0.000 0.922 213 G HN 0.264 nan 8.290 nan 0.000 0.503 214 D N -1.555 118.885 120.400 0.067 0.000 2.819 214 D HA 0.397 5.037 4.640 -0.001 0.000 0.232 214 D C -0.494 175.893 176.300 0.145 0.000 1.160 214 D CA -0.618 53.444 54.000 0.104 0.000 0.858 214 D CB 1.054 41.905 40.800 0.085 0.000 1.610 214 D HN 0.132 nan 8.370 nan 0.000 0.481 215 Y N 1.578 121.902 120.300 0.040 0.000 2.359 215 Y HA 0.263 4.812 4.550 -0.001 0.000 0.334 215 Y C 1.146 177.067 175.900 0.036 0.000 1.058 215 Y CA 0.276 58.400 58.100 0.039 0.000 1.244 215 Y CB 0.745 39.224 38.460 0.032 0.000 1.187 215 Y HN 0.194 nan 8.280 nan 0.000 0.510 216 V N 0.965 120.764 119.914 -0.192 0.000 3.562 216 V HA 0.420 4.539 4.120 -0.001 0.000 0.270 216 V C -0.458 175.542 176.094 -0.158 0.000 1.418 216 V CA 0.324 62.567 62.300 -0.095 0.000 1.033 216 V CB 0.625 32.424 31.823 -0.039 0.000 0.820 216 V HN 0.609 nan 8.190 nan 0.000 0.441 217 E N 0.333 120.326 120.200 -0.344 0.000 2.352 217 E HA 0.532 4.881 4.350 -0.001 0.000 0.280 217 E C -2.098 174.333 176.600 -0.281 0.000 0.930 217 E CA -0.252 56.010 56.400 -0.231 0.000 0.765 217 E CB 2.150 31.730 29.700 -0.200 0.000 1.219 217 E HN 0.259 nan 8.360 nan 0.000 0.434 218 D N 2.741 123.108 120.400 -0.055 0.000 2.440 218 D HA 0.317 4.956 4.640 -0.001 0.000 0.239 218 D C -1.087 175.234 176.300 0.036 0.000 1.084 218 D CA -0.492 53.542 54.000 0.056 0.000 0.843 218 D CB 1.457 42.371 40.800 0.190 0.000 1.097 218 D HN 0.188 nan 8.370 nan 0.000 0.531 219 V N 4.555 124.491 119.914 0.037 0.000 2.223 219 V HA 0.104 4.224 4.120 -0.001 0.000 0.249 219 V C 1.739 177.868 176.094 0.058 0.000 1.233 219 V CA 0.063 62.391 62.300 0.045 0.000 1.131 219 V CB -0.146 31.726 31.823 0.082 0.000 1.298 219 V HN 0.744 nan 8.190 nan 0.000 0.498 220 T N -0.010 114.573 114.554 0.049 0.000 3.072 220 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 220 T C 1.874 176.598 174.700 0.041 0.000 1.127 220 T CA 0.906 63.037 62.100 0.051 0.000 1.107 220 T CB 0.083 68.978 68.868 0.045 0.000 0.910 220 T HN 0.598 nan 8.240 nan 0.000 0.513 221 A N 1.527 124.365 122.820 0.029 0.000 2.070 221 A HA 0.404 4.724 4.320 -0.001 0.000 0.220 221 A C 2.500 180.101 177.584 0.028 0.000 1.159 221 A CA 1.215 53.262 52.037 0.017 0.000 0.656 221 A CB -0.995 18.004 19.000 -0.001 0.000 0.800 221 A HN 0.723 nan 8.150 nan 0.000 0.453 222 A N -0.543 122.307 122.820 0.050 0.000 2.259 222 A HA 0.566 4.886 4.320 -0.001 0.000 0.208 222 A C 1.217 178.850 177.584 0.083 0.000 1.201 222 A CA 0.523 52.603 52.037 0.070 0.000 0.824 222 A CB -0.982 18.077 19.000 0.098 0.000 0.838 222 A HN 0.993 nan 8.150 nan 0.000 0.485 223 A N -0.845 122.017 122.820 0.069 0.000 2.567 223 A HA 0.419 4.738 4.320 -0.001 0.000 0.240 223 A C 1.661 179.284 177.584 0.065 0.000 1.053 223 A CA 0.705 52.786 52.037 0.073 0.000 0.755 223 A CB -0.606 18.425 19.000 0.051 0.000 0.978 223 A HN 1.970 nan 8.150 nan 0.000 0.507 224 G N 0.607 109.453 108.800 0.077 0.000 2.179 224 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 224 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 224 G C 0.340 175.288 174.900 0.079 0.000 0.977 224 G CA 0.340 45.472 45.100 0.053 0.000 0.641 224 G HN 1.230 nan 8.290 nan 0.000 0.533 225 c N -0.747 117.933 118.600 0.133 0.000 2.564 225 c HA 0.936 5.506 4.570 -0.001 0.000 0.381 225 c C 0.081 174.375 174.090 0.341 0.000 1.297 225 c CA -0.864 55.568 56.329 0.171 0.000 1.846 225 c CB 1.637 44.219 42.510 0.119 0.000 2.198 225 c HN 0.534 nan 8.230 nan 0.000 0.507 226 W N 1.082 122.392 121.300 0.017 0.000 3.624 226 W HA 0.471 5.130 4.660 -0.001 0.000 0.312 226 W C -0.625 175.907 176.519 0.022 0.000 1.203 226 W CA 0.226 57.580 57.345 0.015 0.000 1.225 226 W CB 1.657 31.114 29.460 -0.006 0.000 1.321 226 W HN 1.250 nan 8.180 nan 0.000 0.506 227 S N 1.659 117.033 115.700 -0.542 0.000 3.461 227 S HA -0.170 4.299 4.470 -0.001 0.000 0.820 227 S C -1.760 172.751 174.600 -0.149 0.000 1.142 227 S CA -0.323 57.641 58.200 -0.393 0.000 1.078 227 S CB -1.161 61.907 63.200 -0.221 0.000 0.674 227 S HN 0.876 nan 8.310 nan 0.000 0.333 228 V N 2.569 122.405 119.914 -0.129 0.000 2.409 228 V HA 0.643 4.763 4.120 -0.001 0.000 0.291 228 V C 0.200 176.293 176.094 -0.002 0.000 1.020 228 V CA -0.539 61.707 62.300 -0.090 0.000 0.848 228 V CB 1.332 32.996 31.823 -0.266 0.000 0.990 228 V HN 0.768 nan 8.190 nan 0.000 0.430 229 I N 7.160 127.775 120.570 0.075 0.000 2.464 229 I HA 0.366 4.536 4.170 -0.001 0.000 0.277 229 I C -2.512 173.632 176.117 0.044 0.000 1.040 229 I CA -1.876 59.469 61.300 0.074 0.000 1.153 229 I CB 1.830 39.904 38.000 0.125 0.000 1.274 229 I HN 0.422 nan 8.210 nan 0.000 0.469 230 P HA 0.122 nan 4.420 nan 0.000 0.272 230 P C -1.024 176.243 177.300 -0.055 0.000 1.230 230 P CA -0.335 62.792 63.100 0.046 0.000 0.788 230 P CB 0.500 32.225 31.700 0.041 0.000 0.949 231 Q N 2.659 122.404 119.800 -0.092 0.000 2.368 231 Q HA 0.209 4.549 4.340 -0.001 0.000 0.256 231 Q C -1.789 174.281 176.000 0.117 0.000 0.980 231 Q CA -1.622 54.081 55.803 -0.168 0.000 0.887 231 Q CB 0.995 29.540 28.738 -0.321 0.000 1.221 231 Q HN 0.330 nan 8.270 nan 0.000 0.458 232 P HA -0.130 nan 4.420 nan 0.000 0.230 232 P C 0.491 177.880 177.300 0.150 0.000 1.158 232 P CA 0.916 64.112 63.100 0.161 0.000 0.769 232 P CB 0.248 32.038 31.700 0.151 0.000 0.807 233 N N -0.782 118.045 118.700 0.213 0.000 2.398 233 N HA -0.004 4.735 4.740 -0.001 0.000 0.188 233 N C 0.292 175.874 175.510 0.121 0.000 1.122 233 N CA 0.270 53.410 53.050 0.149 0.000 0.866 233 N CB 0.012 38.588 38.487 0.149 0.000 0.970 233 N HN 0.087 nan 8.380 nan 0.000 0.462 234 R N -0.029 120.539 120.500 0.113 0.000 2.725 234 R HA 0.325 4.664 4.340 -0.001 0.000 0.277 234 R C -1.904 174.439 176.300 0.072 0.000 0.987 234 R CA -1.629 54.519 56.100 0.079 0.000 0.901 234 R CB 2.379 32.718 30.300 0.065 0.000 1.207 234 R HN -0.090 nan 8.270 nan 0.000 0.463 235 P HA -0.118 nan 4.420 nan 0.000 0.219 235 P C -0.221 177.143 177.300 0.107 0.000 1.150 235 P CA 1.292 64.438 63.100 0.076 0.000 0.814 235 P CB 0.321 32.063 31.700 0.069 0.000 0.787 236 R N -1.704 118.859 120.500 0.105 0.000 2.533 236 R HA 0.528 4.867 4.340 -0.001 0.000 0.268 236 R C -0.766 175.583 176.300 0.081 0.000 1.303 236 R CA -0.294 55.894 56.100 0.147 0.000 1.429 236 R CB -0.170 30.253 30.300 0.205 0.000 1.361 236 R HN -0.206 nan 8.270 nan 0.000 0.745 237 S N 1.237 116.971 115.700 0.057 0.000 2.568 237 S HA 0.850 5.320 4.470 -0.001 0.000 0.293 237 S C -0.911 173.698 174.600 0.015 0.000 1.089 237 S CA -0.679 57.477 58.200 -0.073 0.000 0.945 237 S CB 1.349 64.487 63.200 -0.102 0.000 1.077 237 S HN 0.408 nan 8.310 nan 0.000 0.485 238 F N -0.964 118.919 119.950 -0.112 0.000 2.713 238 F HA 0.772 5.298 4.527 -0.001 0.000 0.311 238 F C -1.319 174.401 175.800 -0.132 0.000 1.141 238 F CA -1.323 56.596 58.000 -0.135 0.000 0.939 238 F CB 0.940 39.884 39.000 -0.094 0.000 1.325 238 F HN 0.397 nan 8.300 nan 0.000 0.453 239 M N 1.250 120.899 119.600 0.082 0.000 2.724 239 M HA 0.695 5.175 4.480 -0.001 0.000 0.310 239 M C -0.822 175.573 176.300 0.159 0.000 1.217 239 M CA -0.827 54.493 55.300 0.033 0.000 0.894 239 M CB 2.504 35.084 32.600 -0.033 0.000 1.719 239 M HN 0.835 nan 8.290 nan 0.000 0.479 240 T N 0.866 115.483 114.554 0.105 0.000 2.916 240 T HA 0.692 5.041 4.350 -0.001 0.000 0.305 240 T C -1.369 173.370 174.700 0.065 0.000 1.119 240 T CA -0.621 61.539 62.100 0.099 0.000 1.008 240 T CB 1.075 70.013 68.868 0.117 0.000 1.129 240 T HN 0.521 nan 8.240 nan 0.000 0.480 241 I N 3.267 123.877 120.570 0.066 0.000 2.365 241 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 241 I C 0.243 176.413 176.117 0.088 0.000 1.004 241 I CA -0.517 60.814 61.300 0.051 0.000 1.311 241 I CB 0.797 38.808 38.000 0.019 0.000 1.401 241 I HN 0.583 nan 8.210 nan 0.000 0.491 242 c N 3.419 122.047 118.600 0.047 0.000 2.486 242 c HA 0.443 5.013 4.570 -0.001 0.000 0.348 242 c C 1.764 175.836 174.090 -0.030 0.000 1.203 242 c CA -0.573 55.769 56.329 0.021 0.000 1.911 242 c CB 1.345 43.852 42.510 -0.005 0.000 2.340 242 c HN 0.994 nan 8.230 nan 0.000 0.511 243 G N 0.603 109.381 108.800 -0.037 0.000 2.625 243 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.214 243 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.214 243 G C 0.854 175.666 174.900 -0.146 0.000 1.132 243 G CA 1.081 46.134 45.100 -0.079 0.000 0.782 243 G HN 0.930 nan 8.290 nan 0.000 0.538 244 D N -0.619 119.687 120.400 -0.157 0.000 2.349 244 D HA 0.158 4.798 4.640 -0.001 0.000 0.224 244 D C 1.718 177.809 176.300 -0.348 0.000 1.029 244 D CA 0.542 54.423 54.000 -0.199 0.000 0.879 244 D CB -0.539 40.181 40.800 -0.134 0.000 0.906 244 D HN 0.397 nan 8.370 nan 0.000 0.528 245 G N -0.928 107.547 108.800 -0.542 0.000 2.159 245 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.256 245 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.256 245 G C 0.538 175.075 174.900 -0.605 0.000 0.977 245 G CA 0.167 44.595 45.100 -1.119 0.000 0.652 245 G HN 0.848 nan 8.290 nan 0.000 0.531 246 G N -1.189 107.451 108.800 -0.267 0.000 3.016 246 G HA2 0.766 4.725 3.960 -0.001 0.000 0.270 246 G HA3 0.766 4.725 3.960 -0.001 0.000 0.270 246 G C -0.584 174.295 174.900 -0.035 0.000 1.352 246 G CA -1.121 43.917 45.100 -0.104 0.000 1.060 246 G HN 0.637 nan 8.290 nan 0.000 0.538 247 L N -0.015 121.204 121.223 -0.006 0.000 2.346 247 L HA 0.495 4.835 4.340 -0.001 0.000 0.276 247 L C -0.962 175.906 176.870 -0.003 0.000 1.006 247 L CA -0.870 53.975 54.840 0.009 0.000 0.817 247 L CB 2.059 44.141 42.059 0.038 0.000 1.272 247 L HN 0.334 nan 8.230 nan 0.000 0.421 248 L N 2.409 123.628 121.223 -0.006 0.000 2.272 248 L HA 0.507 4.847 4.340 -0.001 0.000 0.289 248 L C -0.196 176.634 176.870 -0.067 0.000 1.032 248 L CA 0.385 55.207 54.840 -0.030 0.000 0.810 248 L CB 1.608 43.658 42.059 -0.016 0.000 1.205 248 L HN 0.479 nan 8.230 nan 0.000 0.422 249 T N 6.410 120.900 114.554 -0.107 0.000 2.799 249 T HA 0.582 4.931 4.350 -0.001 0.000 0.286 249 T C -0.275 174.251 174.700 -0.289 0.000 0.973 249 T CA -0.223 61.759 62.100 -0.196 0.000 1.035 249 T CB 0.764 69.546 68.868 -0.144 0.000 0.932 249 T HN 0.322 nan 8.240 nan 0.000 0.469 250 I N 4.049 124.288 120.570 -0.551 0.000 2.436 250 I HA 0.376 4.546 4.170 -0.001 0.000 0.289 250 I C -0.337 175.391 176.117 -0.648 0.000 1.010 250 I CA -0.915 59.995 61.300 -0.650 0.000 1.098 250 I CB 1.772 39.173 38.000 -0.998 0.000 1.266 250 I HN 0.536 nan 8.210 nan 0.000 0.434 251 N N 7.371 125.855 118.700 -0.358 0.000 2.443 251 N HA 0.493 5.232 4.740 -0.001 0.000 0.269 251 N C -0.625 174.776 175.510 -0.182 0.000 0.985 251 N CA -0.481 52.428 53.050 -0.235 0.000 0.921 251 N CB 2.545 40.945 38.487 -0.145 0.000 1.195 251 N HN 0.432 nan 8.380 nan 0.000 0.492 252 L N 0.837 121.969 121.223 -0.151 0.000 2.375 252 L HA 0.493 4.833 4.340 -0.001 0.000 0.271 252 L C 1.546 178.351 176.870 -0.108 0.000 1.107 252 L CA -0.758 53.984 54.840 -0.162 0.000 0.806 252 L CB 0.856 42.764 42.059 -0.252 0.000 1.146 252 L HN 0.436 nan 8.230 nan 0.000 0.447 253 G N 0.427 109.160 108.800 -0.113 0.000 2.621 253 G HA2 0.075 4.035 3.960 -0.001 0.000 0.271 253 G HA3 0.075 4.035 3.960 -0.001 0.000 0.271 253 G C 0.533 175.431 174.900 -0.003 0.000 1.236 253 G CA -0.273 44.797 45.100 -0.050 0.000 0.958 253 G HN 0.794 nan 8.290 nan 0.000 0.512 254 E N -0.541 119.695 120.200 0.059 0.000 2.265 254 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 254 E C 1.738 178.474 176.600 0.226 0.000 0.996 254 E CA 1.635 58.123 56.400 0.146 0.000 0.832 254 E CB 0.163 29.918 29.700 0.091 0.000 0.756 254 E HN 0.561 nan 8.360 nan 0.000 0.491 255 D N -2.087 118.379 120.400 0.111 0.000 2.339 255 D HA 0.075 4.714 4.640 -0.001 0.000 0.217 255 D C 1.287 177.580 176.300 -0.011 0.000 1.050 255 D CA 0.734 54.798 54.000 0.106 0.000 0.856 255 D CB 0.191 41.014 40.800 0.038 0.000 0.922 255 D HN 0.227 nan 8.370 nan 0.000 0.518 256 G N 0.395 109.000 108.800 -0.324 0.000 2.176 256 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.253 256 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.253 256 G C 0.202 174.847 174.900 -0.425 0.000 0.979 256 G CA 0.165 44.760 45.100 -0.841 0.000 0.641 256 G HN 0.457 nan 8.290 nan 0.000 0.530 257 K N 0.195 120.458 120.400 -0.230 0.000 2.168 257 K HA 0.528 4.847 4.320 -0.001 0.000 0.258 257 K C 0.700 177.211 176.600 -0.148 0.000 1.010 257 K CA -0.604 55.592 56.287 -0.153 0.000 0.929 257 K CB 1.648 34.095 32.500 -0.089 0.000 0.998 257 K HN 0.016 nan 8.250 nan 0.000 0.479 258 V N 2.892 122.737 119.914 -0.115 0.000 2.485 258 V HA -0.038 4.082 4.120 -0.001 0.000 0.287 258 V C 0.972 177.011 176.094 -0.092 0.000 1.022 258 V CA 0.499 62.732 62.300 -0.112 0.000 1.067 258 V CB 0.603 32.372 31.823 -0.091 0.000 0.967 258 V HN 1.006 nan 8.190 nan 0.000 0.479 259 A N 4.624 127.386 122.820 -0.097 0.000 1.901 259 A HA 0.309 4.629 4.320 -0.001 0.000 0.210 259 A C 1.051 178.595 177.584 -0.067 0.000 1.208 259 A CA 0.951 52.946 52.037 -0.071 0.000 0.644 259 A CB 0.096 19.059 19.000 -0.062 0.000 0.863 259 A HN 0.955 nan 8.150 nan 0.000 0.454 260 S N -1.195 114.454 115.700 -0.085 0.000 2.607 260 S HA 0.619 5.088 4.470 -0.001 0.000 0.273 260 S C -1.040 173.495 174.600 -0.109 0.000 1.148 260 S CA -0.528 57.625 58.200 -0.079 0.000 0.833 260 S CB 1.416 64.579 63.200 -0.063 0.000 1.130 260 S HN 0.772 nan 8.310 nan 0.000 0.470 261 Q N -0.176 119.569 119.800 -0.093 0.000 2.462 261 Q HA 0.793 5.133 4.340 -0.001 0.000 0.285 261 Q C -1.553 174.401 176.000 -0.077 0.000 1.035 261 Q CA -0.991 54.747 55.803 -0.109 0.000 0.799 261 Q CB 1.966 30.641 28.738 -0.105 0.000 1.452 261 Q HN 1.023 nan 8.270 nan 0.000 0.404 262 S N 0.699 116.353 115.700 -0.077 0.000 2.579 262 S HA 0.730 5.199 4.470 -0.001 0.000 0.272 262 S C -0.983 173.591 174.600 -0.043 0.000 1.141 262 S CA -1.100 57.071 58.200 -0.049 0.000 0.843 262 S CB 2.205 65.384 63.200 -0.035 0.000 1.122 262 S HN 0.571 nan 8.310 nan 0.000 0.468 263 R N 1.695 122.178 120.500 -0.029 0.000 2.445 263 R HA 0.580 4.919 4.340 -0.001 0.000 0.308 263 R C 0.316 176.610 176.300 -0.011 0.000 0.961 263 R CA -0.377 55.710 56.100 -0.023 0.000 0.862 263 R CB 1.868 32.153 30.300 -0.025 0.000 1.144 263 R HN 1.019 nan 8.270 nan 0.000 0.447 264 S N 2.127 117.826 115.700 -0.002 0.000 2.608 264 S HA 0.255 4.724 4.470 -0.001 0.000 0.261 264 S C 0.249 174.850 174.600 0.001 0.000 1.314 264 S CA -0.418 57.790 58.200 0.014 0.000 0.992 264 S CB 1.119 64.342 63.200 0.038 0.000 0.935 264 S HN 0.405 nan 8.310 nan 0.000 0.564 265 K N 0.357 120.764 120.400 0.011 0.000 2.156 265 K HA 0.107 4.427 4.320 -0.001 0.000 0.242 265 K C 0.385 176.977 176.600 -0.014 0.000 1.033 265 K CA -0.323 55.964 56.287 -0.000 0.000 0.878 265 K CB 0.141 32.651 32.500 0.015 0.000 1.057 265 K HN 0.684 nan 8.250 nan 0.000 0.505 266 Q N 1.558 121.335 119.800 -0.039 0.000 2.289 266 Q HA -0.057 4.282 4.340 -0.001 0.000 0.273 266 Q C 0.513 176.494 176.000 -0.031 0.000 1.029 266 Q CA 0.173 55.922 55.803 -0.090 0.000 0.896 266 Q CB 0.688 29.353 28.738 -0.120 0.000 1.182 266 Q HN 0.570 nan 8.270 nan 0.000 0.385 267 M N 4.956 124.533 119.600 -0.039 0.000 2.412 267 M HA 0.159 4.639 4.480 -0.001 0.000 0.263 267 M C -0.585 175.773 176.300 0.097 0.000 1.122 267 M CA 0.783 56.152 55.300 0.114 0.000 1.179 267 M CB 0.541 33.253 32.600 0.188 0.000 1.335 267 M HN 0.616 nan 8.290 nan 0.000 0.465 268 F N -1.940 117.839 119.950 -0.285 0.000 2.613 268 F HA 0.597 5.123 4.527 -0.001 0.000 0.314 268 F C -0.565 175.097 175.800 -0.231 0.000 1.075 268 F CA -1.361 56.370 58.000 -0.447 0.000 0.945 268 F CB 1.014 39.446 39.000 -0.945 0.000 1.310 268 F HN -0.271 nan 8.300 nan 0.000 0.467 269 S N 1.637 117.276 115.700 -0.103 0.000 2.422 269 S HA 0.265 4.735 4.470 -0.001 0.000 0.283 269 S C 0.789 175.350 174.600 -0.066 0.000 1.163 269 S CA -0.560 57.565 58.200 -0.125 0.000 1.054 269 S CB 0.621 63.819 63.200 -0.003 0.000 0.967 269 S HN 0.625 nan 8.310 nan 0.000 0.499 270 V N 6.501 126.270 119.914 -0.241 0.000 2.332 270 V HA -0.123 3.996 4.120 -0.001 0.000 0.248 270 V C 2.388 178.442 176.094 -0.067 0.000 1.055 270 V CA 1.556 63.789 62.300 -0.110 0.000 1.038 270 V CB -0.444 31.261 31.823 -0.197 0.000 0.651 270 V HN 0.703 nan 8.190 nan 0.000 0.450 271 K N -0.246 120.109 120.400 -0.075 0.000 2.116 271 K HA -0.057 4.262 4.320 -0.001 0.000 0.203 271 K C 1.650 178.243 176.600 -0.011 0.000 1.052 271 K CA 1.168 57.421 56.287 -0.056 0.000 0.952 271 K CB -0.379 32.089 32.500 -0.053 0.000 0.729 271 K HN 0.461 nan 8.250 nan 0.000 0.446 272 D N -0.068 120.344 120.400 0.019 0.000 2.355 272 D HA -0.026 4.613 4.640 -0.001 0.000 0.206 272 D C -0.159 176.245 176.300 0.173 0.000 1.010 272 D CA 0.600 54.634 54.000 0.057 0.000 0.875 272 D CB 0.430 41.245 40.800 0.023 0.000 0.966 272 D HN 0.042 nan 8.370 nan 0.000 0.512 273 D N 0.053 120.565 120.400 0.187 0.000 3.285 273 D HA 0.110 4.749 4.640 -0.001 0.000 0.273 273 D C -2.721 173.629 176.300 0.083 0.000 1.295 273 D CA -1.404 52.762 54.000 0.277 0.000 0.762 273 D CB 1.055 42.058 40.800 0.339 0.000 1.379 273 D HN -0.109 nan 8.370 nan 0.000 0.612 274 P HA 0.129 nan 4.420 nan 0.000 0.265 274 P C 0.469 177.470 177.300 -0.498 0.000 1.193 274 P CA -0.179 62.699 63.100 -0.370 0.000 0.765 274 P CB 0.675 31.891 31.700 -0.806 0.000 0.823 275 I N -0.511 119.615 120.570 -0.740 0.000 2.577 275 I HA 0.414 4.584 4.170 -0.001 0.000 0.300 275 I C 0.103 176.063 176.117 -0.262 0.000 0.990 275 I CA -1.039 59.967 61.300 -0.489 0.000 1.283 275 I CB 0.211 37.748 38.000 -0.772 0.000 1.411 275 I HN 0.002 nan 8.210 nan 0.000 0.515 276 F N 3.683 123.632 119.950 -0.003 0.000 2.518 276 F HA 0.191 4.717 4.527 -0.001 0.000 0.359 276 F C 1.565 177.406 175.800 0.068 0.000 1.118 276 F CA -0.269 57.774 58.000 0.071 0.000 1.287 276 F CB 0.668 39.731 39.000 0.106 0.000 1.132 276 F HN 0.526 nan 8.300 nan 0.000 0.587 277 I N 0.463 121.159 120.570 0.210 0.000 2.676 277 I HA 0.082 4.252 4.170 -0.001 0.000 0.259 277 I C 1.117 177.434 176.117 0.333 0.000 1.194 277 I CA 0.310 61.720 61.300 0.184 0.000 1.473 277 I CB -0.676 37.365 38.000 0.070 0.000 1.096 277 I HN 0.443 nan 8.210 nan 0.000 0.443 278 A N 4.304 127.330 122.820 0.344 0.000 2.484 278 A HA 0.392 4.711 4.320 -0.001 0.000 0.268 278 A C -2.222 175.489 177.584 0.213 0.000 1.114 278 A CA -1.071 51.140 52.037 0.289 0.000 0.780 278 A CB -0.745 18.422 19.000 0.279 0.000 1.061 278 A HN 0.264 nan 8.150 nan 0.000 0.505 279 P HA 0.376 nan 4.420 nan 0.000 0.282 279 P C -0.587 176.638 177.300 -0.125 0.000 1.249 279 P CA -0.277 62.684 63.100 -0.232 0.000 0.806 279 P CB 1.468 33.068 31.700 -0.167 0.000 0.984 280 A N 3.703 126.418 122.820 -0.175 0.000 2.366 280 A HA 0.373 4.692 4.320 -0.001 0.000 0.322 280 A C -0.423 177.172 177.584 0.020 0.000 1.397 280 A CA -0.455 51.574 52.037 -0.013 0.000 0.984 280 A CB -0.706 18.320 19.000 0.042 0.000 1.149 280 A HN 0.508 nan 8.150 nan 0.000 0.540 281 L N 2.855 124.100 121.223 0.037 0.000 2.257 281 L HA 0.434 4.773 4.340 -0.001 0.000 0.290 281 L C -0.250 176.671 176.870 0.085 0.000 1.044 281 L CA -0.072 54.805 54.840 0.061 0.000 0.810 281 L CB 0.807 42.913 42.059 0.079 0.000 1.193 281 L HN 0.663 nan 8.230 nan 0.000 0.425 282 D N 2.282 122.724 120.400 0.070 0.000 2.466 282 D HA 0.109 4.748 4.640 -0.001 0.000 0.262 282 D C 0.782 177.101 176.300 0.032 0.000 1.177 282 D CA -0.287 53.734 54.000 0.036 0.000 1.035 282 D CB 1.585 42.389 40.800 0.006 0.000 1.105 282 D HN 0.565 nan 8.370 nan 0.000 0.551 283 K N -0.354 120.043 120.400 -0.005 0.000 2.147 283 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 283 K C 0.480 177.061 176.600 -0.032 0.000 1.049 283 K CA 1.833 58.130 56.287 0.018 0.000 0.936 283 K CB 0.190 32.687 32.500 -0.004 0.000 0.722 283 K HN 0.387 nan 8.250 nan 0.000 0.446 284 D N -0.969 119.247 120.400 -0.307 0.000 2.602 284 D HA 0.048 4.688 4.640 -0.001 0.000 0.265 284 D C -0.786 174.624 176.300 -1.484 0.000 1.454 284 D CA -0.442 53.077 54.000 -0.802 0.000 0.795 284 D CB 0.025 40.600 40.800 -0.374 0.000 1.140 284 D HN 0.333 nan 8.370 nan 0.000 0.486 285 K N -0.919 118.854 120.400 -1.046 0.000 2.556 285 K HA 0.805 5.125 4.320 -0.001 0.000 0.274 285 K C -1.791 174.667 176.600 -0.236 0.000 0.966 285 K CA -1.143 54.729 56.287 -0.692 0.000 0.865 285 K CB 2.020 34.269 32.500 -0.418 0.000 1.444 285 K HN -0.023 nan 8.250 nan 0.000 0.433 286 A N 1.866 124.616 122.820 -0.117 0.000 2.393 286 A HA 0.586 4.905 4.320 -0.001 0.000 0.306 286 A C -1.326 175.950 177.584 -0.513 0.000 1.050 286 A CA -0.787 51.118 52.037 -0.221 0.000 0.724 286 A CB 0.873 19.849 19.000 -0.041 0.000 1.248 286 A HN 0.740 nan 8.150 nan 0.000 0.424 287 H N 0.708 119.600 119.070 -0.297 0.000 2.529 287 H HA 0.676 5.232 4.556 -0.001 0.000 0.348 287 H C -1.512 173.500 175.328 -0.526 0.000 1.152 287 H CA -0.162 55.758 56.048 -0.213 0.000 1.202 287 H CB 1.608 31.343 29.762 -0.046 0.000 1.562 287 H HN 0.543 nan 8.280 nan 0.000 0.515 288 F N 0.323 120.386 119.950 0.188 0.000 2.576 288 F HA 0.347 4.873 4.527 -0.001 0.000 0.313 288 F C 0.161 176.013 175.800 0.086 0.000 1.078 288 F CA -1.115 56.955 58.000 0.115 0.000 0.921 288 F CB 1.861 40.900 39.000 0.064 0.000 1.232 288 F HN 0.272 nan 8.300 nan 0.000 0.459 289 V N -0.558 119.503 119.914 0.244 0.000 2.881 289 V HA 0.908 5.027 4.120 -0.001 0.000 0.316 289 V C -0.243 176.048 176.094 0.328 0.000 1.070 289 V CA -0.718 61.673 62.300 0.152 0.000 0.976 289 V CB 1.398 33.203 31.823 -0.029 0.000 1.038 289 V HN 0.872 nan 8.190 nan 0.000 0.446 290 S N 1.859 117.734 115.700 0.291 0.000 2.681 290 S HA 0.497 4.966 4.470 -0.001 0.000 0.299 290 S C 0.575 175.393 174.600 0.364 0.000 1.113 290 S CA -0.575 57.806 58.200 0.302 0.000 1.013 290 S CB 1.076 64.452 63.200 0.294 0.000 1.076 290 S HN 0.723 nan 8.310 nan 0.000 0.534 291 Y N -0.257 119.948 120.300 -0.159 0.000 2.241 291 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 291 Y C 1.050 176.703 175.900 -0.412 0.000 1.166 291 Y CA 1.443 59.306 58.100 -0.394 0.000 1.203 291 Y CB -0.248 37.671 38.460 -0.901 0.000 0.977 291 Y HN 0.727 nan 8.280 nan 0.000 0.529 292 Y N -1.202 119.225 120.300 0.212 0.000 2.524 292 Y HA 0.328 4.877 4.550 -0.001 0.000 0.266 292 Y C 1.463 177.412 175.900 0.082 0.000 1.180 292 Y CA 0.089 58.261 58.100 0.119 0.000 1.244 292 Y CB 0.772 39.293 38.460 0.102 0.000 1.125 292 Y HN 0.106 nan 8.280 nan 0.000 0.524 293 G N 0.314 109.211 108.800 0.161 0.000 2.131 293 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.223 293 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.223 293 G C -0.201 174.715 174.900 0.028 0.000 0.990 293 G CA -0.378 44.762 45.100 0.066 0.000 0.671 293 G HN 0.278 nan 8.290 nan 0.000 0.521 294 N N -0.605 118.131 118.700 0.059 0.000 2.476 294 N HA 0.636 5.375 4.740 -0.001 0.000 0.275 294 N C -0.033 175.345 175.510 -0.220 0.000 1.190 294 N CA -0.163 52.836 53.050 -0.085 0.000 0.977 294 N CB 1.897 40.379 38.487 -0.009 0.000 1.200 294 N HN 0.141 nan 8.380 nan 0.000 0.515 295 V N 1.688 121.248 119.914 -0.590 0.000 2.540 295 V HA 0.419 4.538 4.120 -0.001 0.000 0.302 295 V C -1.064 174.670 176.094 -0.600 0.000 1.035 295 V CA -0.663 61.232 62.300 -0.675 0.000 0.873 295 V CB 0.714 31.629 31.823 -1.513 0.000 0.992 295 V HN 0.488 nan 8.190 nan 0.000 0.428 296 Y N 1.726 122.025 120.300 -0.002 0.000 2.509 296 Y HA 0.734 5.283 4.550 -0.001 0.000 0.341 296 Y C 0.498 176.581 175.900 0.304 0.000 1.038 296 Y CA -0.622 57.582 58.100 0.173 0.000 1.089 296 Y CB 2.412 40.985 38.460 0.189 0.000 1.241 296 Y HN 0.695 nan 8.280 nan 0.000 0.468 297 S N 0.774 116.743 115.700 0.448 0.000 2.549 297 S HA 0.938 5.407 4.470 -0.001 0.000 0.280 297 S C -1.301 173.486 174.600 0.311 0.000 1.109 297 S CA -0.843 57.556 58.200 0.332 0.000 0.905 297 S CB 1.810 65.170 63.200 0.266 0.000 1.081 297 S HN 0.942 nan 8.310 nan 0.000 0.477 298 A N 1.800 124.789 122.820 0.281 0.000 2.319 298 A HA 0.653 4.973 4.320 -0.001 0.000 0.310 298 A C -0.931 176.768 177.584 0.192 0.000 1.152 298 A CA -0.572 51.636 52.037 0.285 0.000 0.783 298 A CB 0.913 20.159 19.000 0.410 0.000 1.184 298 A HN 0.856 nan 8.150 nan 0.000 0.474 299 D N 2.775 123.247 120.400 0.120 0.000 2.280 299 D HA 0.464 5.104 4.640 -0.001 0.000 0.236 299 D C -0.601 175.744 176.300 0.075 0.000 1.082 299 D CA -0.233 53.751 54.000 -0.027 0.000 0.834 299 D CB 0.713 41.495 40.800 -0.031 0.000 1.100 299 D HN 0.429 nan 8.370 nan 0.000 0.486 300 F N 1.545 121.509 119.950 0.023 0.000 2.805 300 F HA 0.209 4.735 4.527 -0.001 0.000 0.317 300 F C 1.611 177.420 175.800 0.015 0.000 1.146 300 F CA -0.638 57.375 58.000 0.022 0.000 1.265 300 F CB -0.250 38.766 39.000 0.027 0.000 0.992 300 F HN 0.174 nan 8.300 nan 0.000 0.511 301 S N -0.055 115.593 115.700 -0.086 0.000 2.368 301 S HA 0.153 4.623 4.470 -0.001 0.000 0.224 301 S C 1.390 176.003 174.600 0.022 0.000 1.029 301 S CA 0.663 58.831 58.200 -0.053 0.000 0.988 301 S CB -0.918 62.231 63.200 -0.085 0.000 0.838 301 S HN 0.502 nan 8.310 nan 0.000 0.462 302 G N 0.754 109.574 108.800 0.033 0.000 2.510 302 G HA2 0.368 4.327 3.960 -0.001 0.000 0.280 302 G HA3 0.368 4.327 3.960 -0.001 0.000 0.280 302 G C -0.079 174.855 174.900 0.058 0.000 1.386 302 G CA 0.001 45.124 45.100 0.039 0.000 1.047 302 G HN 0.222 nan 8.290 nan 0.000 0.527 303 D N -0.288 120.137 120.400 0.042 0.000 2.162 303 D HA 0.027 4.666 4.640 -0.001 0.000 0.203 303 D C 0.650 176.973 176.300 0.038 0.000 0.967 303 D CA 1.008 55.029 54.000 0.035 0.000 0.840 303 D CB 0.344 41.157 40.800 0.021 0.000 0.972 303 D HN 0.341 nan 8.370 nan 0.000 0.482 304 E N 0.516 120.741 120.200 0.042 0.000 2.244 304 E HA 0.347 4.697 4.350 -0.001 0.000 0.266 304 E C -0.466 176.178 176.600 0.073 0.000 0.914 304 E CA -0.808 55.619 56.400 0.044 0.000 0.794 304 E CB 3.077 32.795 29.700 0.030 0.000 1.210 304 E HN -0.227 nan 8.360 nan 0.000 0.414 305 V N 2.931 122.895 119.914 0.084 0.000 2.479 305 V HA 0.022 4.142 4.120 -0.001 0.000 0.281 305 V C 0.472 176.627 176.094 0.102 0.000 1.031 305 V CA 0.211 62.586 62.300 0.125 0.000 1.038 305 V CB -0.054 31.847 31.823 0.130 0.000 0.981 305 V HN 0.355 nan 8.190 nan 0.000 0.478 306 K N 4.419 124.882 120.400 0.105 0.000 2.183 306 K HA 0.583 4.902 4.320 -0.001 0.000 0.274 306 K C -0.477 176.195 176.600 0.120 0.000 1.009 306 K CA -0.444 55.898 56.287 0.092 0.000 0.888 306 K CB 1.991 34.532 32.500 0.069 0.000 1.078 306 K HN 0.605 nan 8.250 nan 0.000 0.459 307 V N -0.828 119.162 119.914 0.126 0.000 2.667 307 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 307 V C -0.693 175.509 176.094 0.180 0.000 1.048 307 V CA -0.686 61.716 62.300 0.170 0.000 0.928 307 V CB 1.878 33.801 31.823 0.168 0.000 1.004 307 V HN 0.717 nan 8.190 nan 0.000 0.444 308 D N 0.717 121.259 120.400 0.235 0.000 2.583 308 D HA 0.826 5.465 4.640 -0.001 0.000 0.248 308 D C -0.164 176.298 176.300 0.269 0.000 1.209 308 D CA 1.011 55.145 54.000 0.224 0.000 0.848 308 D CB 2.171 43.085 40.800 0.190 0.000 1.431 308 D HN 1.544 nan 8.370 nan 0.000 0.436 309 G N 0.851 109.755 108.800 0.173 0.000 2.423 309 G HA2 0.179 4.138 3.960 -0.001 0.000 0.684 309 G HA3 0.179 4.138 3.960 -0.001 0.000 0.684 309 G C -2.894 171.976 174.900 -0.049 0.000 1.309 309 G CA -0.710 44.360 45.100 -0.051 0.000 0.950 309 G HN 0.479 nan 8.290 nan 0.000 0.587 310 P HA 0.576 nan 4.420 nan 0.000 0.284 310 P C -0.381 176.874 177.300 -0.076 0.000 1.258 310 P CA -0.520 62.261 63.100 -0.530 0.000 0.824 310 P CB 0.767 32.220 31.700 -0.412 0.000 1.038 311 W N 0.058 121.239 121.300 -0.198 0.000 2.781 311 W HA 0.590 5.250 4.660 -0.001 0.000 0.345 311 W C -1.136 175.352 176.519 -0.052 0.000 1.085 311 W CA -1.156 56.138 57.345 -0.085 0.000 1.198 311 W CB 0.954 30.382 29.460 -0.053 0.000 1.423 311 W HN 0.259 nan 8.180 nan 0.000 0.532 312 S N 1.348 117.214 115.700 0.277 0.000 2.525 312 S HA 0.335 4.804 4.470 -0.001 0.000 0.278 312 S C 0.837 175.580 174.600 0.239 0.000 1.234 312 S CA -0.639 57.649 58.200 0.145 0.000 1.058 312 S CB 0.890 64.182 63.200 0.154 0.000 0.983 312 S HN 0.523 nan 8.310 nan 0.000 0.495 313 L N 4.199 125.472 121.223 0.083 0.000 2.552 313 L HA 0.195 4.535 4.340 -0.001 0.000 0.227 313 L C -0.030 177.034 176.870 0.324 0.000 1.146 313 L CA 0.500 55.462 54.840 0.204 0.000 0.858 313 L CB -0.319 41.807 42.059 0.113 0.000 0.969 313 L HN 0.448 nan 8.230 nan 0.000 0.451 314 L N 0.638 122.017 121.223 0.259 0.000 2.307 314 L HA 0.307 4.646 4.340 -0.001 0.000 0.284 314 L C -0.070 176.898 176.870 0.164 0.000 1.023 314 L CA -0.823 54.177 54.840 0.267 0.000 0.810 314 L CB 1.159 43.363 42.059 0.242 0.000 1.231 314 L HN 0.136 nan 8.230 nan 0.000 0.423 315 N N 0.376 119.138 118.700 0.102 0.000 2.418 315 N HA 0.093 4.833 4.740 -0.001 0.000 0.283 315 N C 0.281 175.835 175.510 0.073 0.000 1.267 315 N CA -0.513 52.568 53.050 0.052 0.000 0.975 315 N CB 0.478 38.955 38.487 -0.017 0.000 1.167 315 N HN 0.399 nan 8.380 nan 0.000 0.581 316 D N -0.623 119.807 120.400 0.051 0.000 2.117 316 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 316 D C 1.280 177.628 176.300 0.079 0.000 0.987 316 D CA 1.389 55.426 54.000 0.062 0.000 0.829 316 D CB -0.161 40.664 40.800 0.041 0.000 0.961 316 D HN 0.632 nan 8.370 nan 0.000 0.460 317 E N 0.662 120.901 120.200 0.064 0.000 2.072 317 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 317 E C 1.649 178.348 176.600 0.165 0.000 0.985 317 E CA 0.878 57.330 56.400 0.087 0.000 0.801 317 E CB -0.081 29.645 29.700 0.043 0.000 0.750 317 E HN 0.253 nan 8.360 nan 0.000 0.452 318 D N 0.616 121.113 120.400 0.163 0.000 2.097 318 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 318 D C 1.688 178.219 176.300 0.384 0.000 0.989 318 D CA 1.105 55.300 54.000 0.326 0.000 0.827 318 D CB -0.174 40.811 40.800 0.308 0.000 0.966 318 D HN 0.142 nan 8.370 nan 0.000 0.456 319 K N 0.719 121.265 120.400 0.244 0.000 2.063 319 K HA -0.076 4.244 4.320 -0.001 0.000 0.208 319 K C 2.142 178.842 176.600 0.166 0.000 1.048 319 K CA 1.248 57.650 56.287 0.192 0.000 0.928 319 K CB -0.134 32.447 32.500 0.135 0.000 0.713 319 K HN 0.033 nan 8.250 nan 0.000 0.442 320 A N 1.417 124.329 122.820 0.152 0.000 2.019 320 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 320 A C 1.597 179.257 177.584 0.128 0.000 1.164 320 A CA 1.360 53.468 52.037 0.119 0.000 0.644 320 A CB -0.133 18.927 19.000 0.100 0.000 0.805 320 A HN 0.187 nan 8.150 nan 0.000 0.449 321 K N -0.497 120.022 120.400 0.198 0.000 2.374 321 K HA 0.080 4.400 4.320 -0.001 0.000 0.196 321 K C -0.279 176.342 176.600 0.035 0.000 1.023 321 K CA 0.024 56.405 56.287 0.156 0.000 1.103 321 K CB 0.200 32.885 32.500 0.309 0.000 0.848 321 K HN 0.398 nan 8.250 nan 0.000 0.528 322 N N 0.310 119.072 118.700 0.103 0.000 2.735 322 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 322 N C -1.280 174.206 175.510 -0.040 0.000 1.083 322 N CA 0.751 53.825 53.050 0.039 0.000 0.703 322 N CB -1.383 37.099 38.487 -0.008 0.000 1.005 322 N HN 0.257 nan 8.380 nan 0.000 0.550 323 W N 0.625 121.931 121.300 0.010 0.000 2.322 323 W HA 0.293 4.953 4.660 -0.001 0.000 0.328 323 W C 1.194 177.578 176.519 -0.224 0.000 1.395 323 W CA -0.075 57.210 57.345 -0.101 0.000 1.267 323 W CB 0.520 30.000 29.460 0.033 0.000 1.259 323 W HN 0.059 nan 8.180 nan 0.000 0.560 324 V N 2.338 122.108 119.914 -0.239 0.000 3.159 324 V HA 0.703 4.822 4.120 -0.001 0.000 0.308 324 V C -2.767 173.064 176.094 -0.439 0.000 1.190 324 V CA -3.455 58.674 62.300 -0.284 0.000 1.037 324 V CB 1.854 33.539 31.823 -0.230 0.000 1.060 324 V HN 0.219 nan 8.190 nan 0.000 0.437 325 P HA 0.641 nan 4.420 nan 0.000 0.274 325 P C -0.184 177.051 177.300 -0.109 0.000 1.246 325 P CA 0.236 63.173 63.100 -0.272 0.000 0.795 325 P CB 1.038 32.520 31.700 -0.362 0.000 1.006 326 G N -1.066 107.708 108.800 -0.043 0.000 2.733 326 G HA2 0.619 4.578 3.960 -0.001 0.000 0.297 326 G HA3 0.619 4.578 3.960 -0.001 0.000 0.297 326 G C -0.871 174.055 174.900 0.043 0.000 1.452 326 G CA -0.082 45.104 45.100 0.142 0.000 0.940 326 G HN 0.802 nan 8.290 nan 0.000 0.547 327 G N -0.343 108.448 108.800 -0.014 0.000 2.302 327 G HA2 0.347 4.306 3.960 -0.001 0.000 0.276 327 G HA3 0.347 4.306 3.960 -0.001 0.000 0.276 327 G C -0.508 174.318 174.900 -0.124 0.000 1.316 327 G CA 0.167 45.261 45.100 -0.010 0.000 0.988 327 G HN 0.796 nan 8.290 nan 0.000 0.479 328 Y N -0.006 120.421 120.300 0.211 0.000 3.052 328 Y HA 0.391 4.940 4.550 -0.001 0.000 0.176 328 Y C 1.600 177.698 175.900 0.330 0.000 0.916 328 Y CA 0.206 58.448 58.100 0.237 0.000 1.720 328 Y CB 0.250 38.653 38.460 -0.094 0.000 1.299 328 Y HN 0.317 nan 8.280 nan 0.000 0.428 329 N N 3.069 122.001 118.700 0.387 0.000 3.050 329 N HA 0.111 4.851 4.740 -0.001 0.000 0.289 329 N C 0.564 176.225 175.510 0.251 0.000 1.209 329 N CA 0.225 53.462 53.050 0.312 0.000 1.154 329 N CB 0.153 38.778 38.487 0.229 0.000 1.444 329 N HN 0.491 nan 8.380 nan 0.000 0.529 330 L N -0.889 120.442 121.223 0.179 0.000 2.592 330 L HA 0.280 4.620 4.340 -0.001 0.000 0.227 330 L C 0.348 177.056 176.870 -0.270 0.000 1.127 330 L CA -0.028 54.849 54.840 0.061 0.000 0.884 330 L CB 0.186 42.248 42.059 0.005 0.000 1.065 330 L HN -0.064 nan 8.230 nan 0.000 0.457 331 V N -2.561 117.264 119.914 -0.149 0.000 3.102 331 V HA 1.054 5.173 4.120 -0.001 0.000 0.312 331 V C -0.106 175.952 176.094 -0.060 0.000 1.135 331 V CA 0.074 62.284 62.300 -0.150 0.000 1.022 331 V CB 1.251 33.018 31.823 -0.093 0.000 1.056 331 V HN 0.126 nan 8.190 nan 0.000 0.436 332 G N 0.522 109.324 108.800 0.003 0.000 2.677 332 G HA2 0.658 4.618 3.960 -0.001 0.000 0.291 332 G HA3 0.658 4.618 3.960 -0.001 0.000 0.291 332 G C -2.387 172.622 174.900 0.183 0.000 1.435 332 G CA -0.744 44.400 45.100 0.073 0.000 0.826 332 G HN 1.155 nan 8.290 nan 0.000 0.491 333 L N 0.908 122.236 121.223 0.174 0.000 2.409 333 L HA 0.517 4.856 4.340 -0.001 0.000 0.272 333 L C -0.373 176.632 176.870 0.225 0.000 0.980 333 L CA -0.838 54.127 54.840 0.208 0.000 0.826 333 L CB 1.887 44.031 42.059 0.142 0.000 1.268 333 L HN 0.736 nan 8.230 nan 0.000 0.407 334 H N 4.983 124.183 119.070 0.215 0.000 2.846 334 H HA 0.263 4.818 4.556 -0.001 0.000 0.278 334 H C 0.497 175.876 175.328 0.086 0.000 1.117 334 H CA -0.030 56.102 56.048 0.140 0.000 1.406 334 H CB 0.916 30.810 29.762 0.220 0.000 1.445 334 H HN 0.729 nan 8.280 nan 0.000 0.469 335 R N 3.100 123.469 120.500 -0.220 0.000 2.092 335 R HA -0.099 4.240 4.340 -0.001 0.000 0.231 335 R C 2.294 178.491 176.300 -0.171 0.000 1.119 335 R CA 1.289 57.307 56.100 -0.136 0.000 0.970 335 R CB 0.008 30.246 30.300 -0.102 0.000 0.864 335 R HN 0.626 nan 8.270 nan 0.000 0.440 336 A N 0.962 123.569 122.820 -0.355 0.000 1.908 336 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 336 A C 2.155 179.720 177.584 -0.032 0.000 1.181 336 A CA 2.155 54.077 52.037 -0.191 0.000 0.627 336 A CB -0.397 18.477 19.000 -0.209 0.000 0.818 336 A HN 0.448 nan 8.150 nan 0.000 0.445 337 S N -2.782 112.967 115.700 0.082 0.000 2.502 337 S HA 0.394 4.863 4.470 -0.001 0.000 0.215 337 S C 1.449 176.105 174.600 0.094 0.000 1.009 337 S CA 1.146 59.450 58.200 0.173 0.000 0.908 337 S CB -0.091 63.313 63.200 0.340 0.000 0.801 337 S HN 1.959 nan 8.310 nan 0.000 0.505 338 G N 1.820 110.666 108.800 0.077 0.000 2.168 338 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.257 338 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.257 338 G C 0.061 174.967 174.900 0.011 0.000 0.997 338 G CA 0.146 45.267 45.100 0.036 0.000 0.708 338 G HN 0.591 nan 8.290 nan 0.000 0.520 339 R N -0.404 120.131 120.500 0.058 0.000 2.389 339 R HA 0.486 4.826 4.340 -0.001 0.000 0.295 339 R C 0.550 176.772 176.300 -0.131 0.000 1.075 339 R CA -0.035 56.012 56.100 -0.089 0.000 1.005 339 R CB 0.679 30.906 30.300 -0.121 0.000 0.987 339 R HN 0.439 nan 8.270 nan 0.000 0.452 340 M N 3.550 122.993 119.600 -0.262 0.000 2.268 340 M HA 0.311 4.790 4.480 -0.001 0.000 0.344 340 M C -1.590 174.470 176.300 -0.399 0.000 1.106 340 M CA -0.618 54.567 55.300 -0.192 0.000 1.010 340 M CB 1.036 33.567 32.600 -0.115 0.000 1.649 340 M HN 0.430 nan 8.290 nan 0.000 0.443 341 Y N 3.756 124.006 120.300 -0.083 0.000 2.341 341 Y HA 0.653 5.202 4.550 -0.001 0.000 0.337 341 Y C -0.583 175.173 175.900 -0.240 0.000 1.014 341 Y CA -0.688 57.325 58.100 -0.145 0.000 1.111 341 Y CB 1.613 39.968 38.460 -0.176 0.000 1.194 341 Y HN 0.400 nan 8.280 nan 0.000 0.462 342 V N 3.909 123.734 119.914 -0.149 0.000 2.733 342 V HA 0.349 4.468 4.120 -0.001 0.000 0.306 342 V C -0.733 175.221 176.094 -0.233 0.000 1.084 342 V CA -1.557 60.588 62.300 -0.259 0.000 0.905 342 V CB 1.678 33.383 31.823 -0.196 0.000 1.010 342 V HN 0.567 nan 8.190 nan 0.000 0.424 343 F N 4.897 124.787 119.950 -0.100 0.000 2.467 343 F HA 0.545 5.071 4.527 -0.001 0.000 0.362 343 F C 0.482 176.182 175.800 -0.167 0.000 1.090 343 F CA -0.002 57.946 58.000 -0.088 0.000 1.202 343 F CB 0.827 39.802 39.000 -0.042 0.000 1.113 343 F HN 0.236 nan 8.300 nan 0.000 0.541 344 M N 4.492 124.125 119.600 0.055 0.000 2.518 344 M HA 0.361 4.840 4.480 -0.001 0.000 0.300 344 M C -0.544 175.903 176.300 0.245 0.000 1.175 344 M CA -0.658 54.571 55.300 -0.118 0.000 0.890 344 M CB 2.361 34.471 32.600 -0.817 0.000 1.710 344 M HN 0.631 nan 8.290 nan 0.000 0.453 345 H N 0.017 119.138 119.070 0.085 0.000 2.961 345 H HA 0.697 5.252 4.556 -0.001 0.000 0.371 345 H C -3.282 171.666 175.328 -0.635 0.000 1.190 345 H CA -1.820 54.128 56.048 -0.167 0.000 1.138 345 H CB 1.848 31.579 29.762 -0.051 0.000 1.816 345 H HN 0.281 nan 8.280 nan 0.000 0.551 346 P HA 0.093 nan 4.420 nan 0.000 0.279 346 P C -0.474 176.575 177.300 -0.417 0.000 1.276 346 P CA -0.099 62.289 63.100 -1.186 0.000 0.801 346 P CB 0.872 31.817 31.700 -1.259 0.000 1.127 347 D N -2.547 117.668 120.400 -0.308 0.000 2.772 347 D HA -0.123 4.516 4.640 -0.001 0.000 0.233 347 D C 0.681 176.941 176.300 -0.065 0.000 1.143 347 D CA 1.216 55.144 54.000 -0.120 0.000 0.700 347 D CB -1.930 38.831 40.800 -0.065 0.000 1.076 347 D HN 0.643 nan 8.370 nan 0.000 0.430 348 G N 0.420 109.155 108.800 -0.107 0.000 2.483 348 G HA2 0.408 4.367 3.960 -0.001 0.000 0.248 348 G HA3 0.408 4.367 3.960 -0.001 0.000 0.248 348 G C 0.446 175.331 174.900 -0.025 0.000 1.248 348 G CA 0.111 45.160 45.100 -0.085 0.000 0.838 348 G HN 0.402 nan 8.290 nan 0.000 0.566 349 K N 0.011 120.393 120.400 -0.030 0.000 2.614 349 K HA 0.462 4.781 4.320 -0.001 0.000 0.293 349 K C -1.037 175.573 176.600 0.016 0.000 1.045 349 K CA -1.068 55.232 56.287 0.021 0.000 0.880 349 K CB 0.896 33.401 32.500 0.009 0.000 1.552 349 K HN 0.334 nan 8.250 nan 0.000 0.404 350 E N 0.172 120.412 120.200 0.067 0.000 2.558 350 E HA 0.219 4.569 4.350 -0.001 0.000 0.255 350 E C 0.794 177.412 176.600 0.030 0.000 0.968 350 E CA 2.292 58.740 56.400 0.080 0.000 0.939 350 E CB -0.128 29.628 29.700 0.092 0.000 0.921 350 E HN 0.838 nan 8.360 nan 0.000 0.477 351 G N 2.968 111.808 108.800 0.067 0.000 2.176 351 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.232 351 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.232 351 G C 0.774 175.498 174.900 -0.293 0.000 0.986 351 G CA 0.611 45.700 45.100 -0.019 0.000 0.643 351 G HN 0.900 nan 8.290 nan 0.000 0.522 352 T N -1.431 112.863 114.554 -0.433 0.000 3.105 352 T HA 0.216 4.565 4.350 -0.001 0.000 0.253 352 T C 1.822 176.165 174.700 -0.594 0.000 1.047 352 T CA 0.921 62.375 62.100 -1.076 0.000 0.944 352 T CB -0.524 67.658 68.868 -1.143 0.000 1.016 352 T HN 0.745 nan 8.240 nan 0.000 0.544 353 H N 1.219 120.058 119.070 -0.386 0.000 2.545 353 H HA 0.194 4.750 4.556 -0.001 0.000 0.282 353 H C 0.990 176.259 175.328 -0.097 0.000 1.020 353 H CA 0.536 56.408 56.048 -0.293 0.000 1.243 353 H CB -0.124 29.055 29.762 -0.972 0.000 1.377 353 H HN 0.413 nan 8.280 nan 0.000 0.581 354 K N 0.248 120.432 120.400 -0.359 0.000 2.414 354 K HA 0.149 4.469 4.320 -0.001 0.000 0.204 354 K C -0.574 176.002 176.600 -0.039 0.000 1.026 354 K CA -0.551 55.555 56.287 -0.302 0.000 1.108 354 K CB 0.504 32.741 32.500 -0.438 0.000 0.855 354 K HN -0.062 nan 8.250 nan 0.000 0.517 355 F N 2.588 122.320 119.950 -0.363 0.000 2.553 355 F HA 0.110 4.636 4.527 -0.001 0.000 0.356 355 F C -1.730 173.884 175.800 -0.309 0.000 1.142 355 F CA -2.813 54.928 58.000 -0.432 0.000 1.322 355 F CB -0.224 38.259 39.000 -0.862 0.000 1.126 355 F HN -0.069 nan 8.300 nan 0.000 0.599 356 P HA 0.113 nan 4.420 nan 0.000 0.268 356 P C -1.046 176.207 177.300 -0.079 0.000 1.208 356 P CA -0.346 62.670 63.100 -0.139 0.000 0.777 356 P CB 0.359 31.959 31.700 -0.167 0.000 0.875 357 A N 2.427 125.167 122.820 -0.133 0.000 2.484 357 A HA 0.353 4.672 4.320 -0.001 0.000 0.268 357 A C 1.544 179.184 177.584 0.093 0.000 1.114 357 A CA 0.419 52.467 52.037 0.017 0.000 0.780 357 A CB -0.584 18.358 19.000 -0.097 0.000 1.061 357 A HN 0.589 nan 8.150 nan 0.000 0.505 358 A N 2.838 125.783 122.820 0.209 0.000 1.929 358 A HA 0.135 4.454 4.320 -0.001 0.000 0.216 358 A C 0.846 178.635 177.584 0.342 0.000 1.176 358 A CA 1.269 53.458 52.037 0.253 0.000 0.628 358 A CB -0.036 19.128 19.000 0.273 0.000 0.816 358 A HN 0.829 nan 8.150 nan 0.000 0.444 359 E N -1.657 118.792 120.200 0.415 0.000 2.408 359 E HA 0.586 4.935 4.350 -0.001 0.000 0.275 359 E C -1.572 175.237 176.600 0.348 0.000 0.935 359 E CA -0.710 55.920 56.400 0.384 0.000 0.775 359 E CB 1.975 31.963 29.700 0.481 0.000 1.277 359 E HN 0.260 nan 8.360 nan 0.000 0.455 360 I N 1.503 122.272 120.570 0.330 0.000 2.359 360 I HA 0.319 4.489 4.170 -0.001 0.000 0.294 360 I C -0.830 175.507 176.117 0.366 0.000 0.987 360 I CA -0.623 60.848 61.300 0.284 0.000 1.225 360 I CB 0.629 38.728 38.000 0.165 0.000 1.366 360 I HN 0.251 nan 8.210 nan 0.000 0.466 361 W N 5.368 126.638 121.300 -0.051 0.000 2.551 361 W HA 0.563 5.222 4.660 -0.001 0.000 0.330 361 W C -0.660 175.750 176.519 -0.182 0.000 1.063 361 W CA -0.981 56.290 57.345 -0.123 0.000 1.222 361 W CB 1.312 30.686 29.460 -0.142 0.000 1.349 361 W HN -0.017 nan 8.180 nan 0.000 0.536 362 V N 5.734 125.625 119.914 -0.038 0.000 2.378 362 V HA 0.408 4.528 4.120 -0.001 0.000 0.288 362 V C -0.043 175.923 176.094 -0.212 0.000 1.016 362 V CA -0.894 61.227 62.300 -0.299 0.000 0.840 362 V CB 0.945 32.579 31.823 -0.314 0.000 0.994 362 V HN 0.339 nan 8.190 nan 0.000 0.431 363 M N 3.387 122.863 119.600 -0.208 0.000 2.364 363 M HA 0.461 4.940 4.480 -0.001 0.000 0.334 363 M C -0.441 175.796 176.300 -0.104 0.000 1.107 363 M CA -0.650 54.612 55.300 -0.064 0.000 0.988 363 M CB 1.585 34.249 32.600 0.107 0.000 1.673 363 M HN 0.568 nan 8.290 nan 0.000 0.441 364 D N 2.332 122.680 120.400 -0.087 0.000 2.339 364 D HA 0.129 4.769 4.640 -0.001 0.000 0.241 364 D C 0.899 177.128 176.300 -0.118 0.000 1.183 364 D CA 0.085 54.023 54.000 -0.103 0.000 0.859 364 D CB 1.189 41.922 40.800 -0.111 0.000 1.067 364 D HN 0.755 nan 8.370 nan 0.000 0.484 365 T N 1.259 115.753 114.554 -0.100 0.000 3.072 365 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 365 T C 1.478 176.059 174.700 -0.199 0.000 1.127 365 T CA 0.698 62.733 62.100 -0.109 0.000 1.107 365 T CB 0.264 69.015 68.868 -0.196 0.000 0.910 365 T HN 0.311 nan 8.240 nan 0.000 0.513 366 K N 1.251 121.549 120.400 -0.169 0.000 2.044 366 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 366 K C 2.746 179.202 176.600 -0.241 0.000 1.045 366 K CA 1.570 57.757 56.287 -0.166 0.000 0.951 366 K CB -0.261 32.178 32.500 -0.100 0.000 0.738 366 K HN 0.527 nan 8.250 nan 0.000 0.443 367 T N -0.958 113.457 114.554 -0.232 0.000 3.088 367 T HA 0.052 4.401 4.350 -0.001 0.000 0.259 367 T C 0.415 174.900 174.700 -0.358 0.000 1.122 367 T CA 0.160 62.117 62.100 -0.239 0.000 1.095 367 T CB -0.207 68.561 68.868 -0.167 0.000 0.930 367 T HN 0.161 nan 8.240 nan 0.000 0.508 368 K N 0.672 120.750 120.400 -0.538 0.000 3.069 368 K HA -0.134 4.186 4.320 -0.001 0.000 0.267 368 K C -0.685 175.698 176.600 -0.361 0.000 1.082 368 K CA 0.471 56.209 56.287 -0.916 0.000 0.782 368 K CB -1.261 30.438 32.500 -1.335 0.000 1.230 368 K HN 0.470 nan 8.250 nan 0.000 0.488 369 Q N 0.662 120.344 119.800 -0.197 0.000 2.345 369 Q HA 0.326 4.666 4.340 -0.001 0.000 0.268 369 Q C -0.243 175.717 176.000 -0.067 0.000 1.054 369 Q CA -0.749 54.994 55.803 -0.099 0.000 0.835 369 Q CB 1.909 30.576 28.738 -0.117 0.000 1.339 369 Q HN 0.229 nan 8.270 nan 0.000 0.447 370 R N 0.897 121.350 120.500 -0.077 0.000 2.491 370 R HA 0.192 4.531 4.340 -0.001 0.000 0.283 370 R C 0.762 176.963 176.300 -0.164 0.000 1.072 370 R CA 0.137 56.157 56.100 -0.134 0.000 1.048 370 R CB 0.455 30.590 30.300 -0.275 0.000 0.983 370 R HN 0.550 nan 8.270 nan 0.000 0.450 371 V N 0.475 120.293 119.914 -0.160 0.000 3.604 371 V HA 0.537 4.657 4.120 -0.001 0.000 0.277 371 V C 0.128 176.135 176.094 -0.145 0.000 1.399 371 V CA 0.573 62.788 62.300 -0.143 0.000 1.034 371 V CB 0.226 31.978 31.823 -0.118 0.000 0.824 371 V HN 0.704 nan 8.190 nan 0.000 0.439 372 A N 1.309 124.025 122.820 -0.172 0.000 2.612 372 A HA 0.899 5.219 4.320 -0.001 0.000 0.293 372 A C -0.818 176.644 177.584 -0.203 0.000 1.075 372 A CA -0.804 51.142 52.037 -0.151 0.000 0.680 372 A CB 1.532 20.484 19.000 -0.080 0.000 1.279 372 A HN 0.666 nan 8.150 nan 0.000 0.411 373 R N 0.830 121.220 120.500 -0.184 0.000 2.522 373 R HA 0.742 5.081 4.340 -0.001 0.000 0.283 373 R C -1.274 175.011 176.300 -0.026 0.000 1.074 373 R CA -0.487 55.516 56.100 -0.162 0.000 0.925 373 R CB 0.980 31.003 30.300 -0.462 0.000 1.205 373 R HN 1.172 nan 8.270 nan 0.000 0.436 374 I N -1.493 119.121 120.570 0.074 0.000 2.934 374 I HA 0.652 4.822 4.170 -0.001 0.000 0.306 374 I C -2.707 173.505 176.117 0.158 0.000 1.110 374 I CA -3.359 58.001 61.300 0.100 0.000 1.019 374 I CB 2.499 40.557 38.000 0.095 0.000 1.227 374 I HN 0.323 nan 8.210 nan 0.000 0.434 375 P HA 0.076 nan 4.420 nan 0.000 0.265 375 P C 0.608 178.027 177.300 0.198 0.000 1.187 375 P CA 0.255 63.462 63.100 0.179 0.000 0.766 375 P CB 0.705 32.496 31.700 0.152 0.000 0.820 376 G N 2.744 111.659 108.800 0.192 0.000 2.603 376 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.214 376 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.214 376 G C 0.400 175.361 174.900 0.102 0.000 1.140 376 G CA -0.241 44.961 45.100 0.170 0.000 0.800 376 G HN 0.535 nan 8.290 nan 0.000 0.533 377 R N 0.134 120.691 120.500 0.095 0.000 3.627 377 R HA -0.159 4.181 4.340 -0.001 0.000 0.281 377 R C -0.130 176.160 176.300 -0.017 0.000 1.140 377 R CA 0.559 56.692 56.100 0.055 0.000 0.761 377 R CB -2.018 28.340 30.300 0.095 0.000 1.181 377 R HN 0.358 nan 8.270 nan 0.000 0.472 378 D N -2.768 117.605 120.400 -0.046 0.000 2.882 378 D HA -0.213 4.427 4.640 -0.001 0.000 0.229 378 D C 0.356 176.539 176.300 -0.195 0.000 1.167 378 D CA 1.694 55.630 54.000 -0.107 0.000 0.759 378 D CB -1.041 39.705 40.800 -0.089 0.000 1.088 378 D HN 0.692 nan 8.370 nan 0.000 0.425 379 A N -0.364 122.275 122.820 -0.302 0.000 2.425 379 A HA 0.489 4.808 4.320 -0.001 0.000 0.242 379 A C 1.380 178.481 177.584 -0.804 0.000 1.077 379 A CA 0.005 51.730 52.037 -0.519 0.000 0.781 379 A CB 0.518 19.164 19.000 -0.590 0.000 1.020 379 A HN 0.258 nan 8.150 nan 0.000 0.494 380 L N 0.338 121.244 121.223 -0.528 0.000 2.694 380 L HA 0.196 4.536 4.340 -0.001 0.000 0.228 380 L C 0.547 177.483 176.870 0.110 0.000 1.048 380 L CA 0.407 55.123 54.840 -0.206 0.000 0.887 380 L CB 0.399 42.480 42.059 0.037 0.000 1.265 380 L HN 0.622 nan 8.230 nan 0.000 0.492 381 S N 0.234 116.047 115.700 0.189 0.000 2.599 381 S HA 0.810 5.280 4.470 -0.001 0.000 0.287 381 S C -0.667 174.211 174.600 0.462 0.000 1.105 381 S CA -0.617 57.823 58.200 0.400 0.000 0.899 381 S CB 2.545 65.851 63.200 0.176 0.000 1.100 381 S HN 0.180 nan 8.310 nan 0.000 0.482 382 M N -0.067 119.730 119.600 0.327 0.000 2.755 382 M HA 0.849 5.328 4.480 -0.001 0.000 0.273 382 M C -1.064 175.302 176.300 0.110 0.000 1.278 382 M CA -0.510 54.909 55.300 0.200 0.000 0.819 382 M CB 2.021 34.656 32.600 0.058 0.000 1.694 382 M HN 0.528 nan 8.290 nan 0.000 0.460 383 T N 0.494 115.105 114.554 0.094 0.000 2.840 383 T HA 0.704 5.053 4.350 -0.001 0.000 0.317 383 T C -1.978 172.824 174.700 0.170 0.000 1.401 383 T CA -0.631 61.544 62.100 0.124 0.000 1.028 383 T CB 1.707 70.660 68.868 0.141 0.000 1.317 383 T HN 0.611 nan 8.240 nan 0.000 0.495 384 I N 2.768 123.436 120.570 0.163 0.000 2.569 384 I HA 0.456 4.626 4.170 -0.001 0.000 0.296 384 I C -0.377 175.746 176.117 0.011 0.000 1.028 384 I CA -0.783 60.567 61.300 0.083 0.000 1.082 384 I CB 1.724 39.728 38.000 0.007 0.000 1.264 384 I HN 0.761 nan 8.210 nan 0.000 0.429 385 D N 3.948 124.166 120.400 -0.303 0.000 2.303 385 D HA 0.267 4.906 4.640 -0.001 0.000 0.236 385 D C 0.838 176.979 176.300 -0.266 0.000 1.068 385 D CA -0.310 53.340 54.000 -0.584 0.000 0.830 385 D CB 1.468 41.406 40.800 -1.436 0.000 1.109 385 D HN 0.274 nan 8.370 nan 0.000 0.496 386 Q N 2.235 121.939 119.800 -0.160 0.000 2.016 386 Q HA -0.183 4.157 4.340 -0.001 0.000 0.200 386 Q C 1.585 177.545 176.000 -0.067 0.000 0.978 386 Q CA 1.194 56.943 55.803 -0.091 0.000 0.833 386 Q CB -0.403 28.274 28.738 -0.101 0.000 0.895 386 Q HN 0.708 nan 8.270 nan 0.000 0.427 387 Q N 0.588 120.335 119.800 -0.087 0.000 2.084 387 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 387 Q C 1.417 177.396 176.000 -0.036 0.000 0.978 387 Q CA 1.273 57.046 55.803 -0.050 0.000 0.844 387 Q CB 0.192 28.904 28.738 -0.044 0.000 0.898 387 Q HN 0.074 nan 8.270 nan 0.000 0.426 388 R N 0.749 121.197 120.500 -0.087 0.000 2.310 388 R HA 0.110 4.450 4.340 -0.001 0.000 0.202 388 R C -0.320 175.958 176.300 -0.037 0.000 0.933 388 R CA 0.188 56.255 56.100 -0.056 0.000 1.054 388 R CB 0.151 30.405 30.300 -0.077 0.000 0.985 388 R HN 0.311 nan 8.270 nan 0.000 0.489 389 N N 0.769 119.460 118.700 -0.015 0.000 2.696 389 N HA -0.209 4.531 4.740 -0.001 0.000 0.256 389 N C -1.152 174.325 175.510 -0.054 0.000 1.031 389 N CA 0.912 53.976 53.050 0.023 0.000 0.730 389 N CB -1.269 37.242 38.487 0.038 0.000 0.894 389 N HN 0.220 nan 8.380 nan 0.000 0.544 390 L N -0.100 121.059 121.223 -0.108 0.000 2.370 390 L HA 0.656 4.995 4.340 -0.001 0.000 0.266 390 L C 0.222 177.068 176.870 -0.040 0.000 1.002 390 L CA -0.624 54.170 54.840 -0.075 0.000 0.818 390 L CB 2.263 44.246 42.059 -0.125 0.000 1.325 390 L HN 0.160 nan 8.230 nan 0.000 0.418 391 M N 3.451 123.068 119.600 0.029 0.000 2.321 391 M HA 0.591 5.070 4.480 -0.001 0.000 0.315 391 M C -1.848 174.568 176.300 0.193 0.000 1.052 391 M CA -0.474 54.848 55.300 0.036 0.000 0.936 391 M CB 1.752 34.230 32.600 -0.202 0.000 1.639 391 M HN 0.476 nan 8.290 nan 0.000 0.433 392 L N 3.719 125.044 121.223 0.169 0.000 2.322 392 L HA 0.717 5.056 4.340 -0.001 0.000 0.279 392 L C 0.122 177.094 176.870 0.170 0.000 1.036 392 L CA -0.738 54.169 54.840 0.110 0.000 0.807 392 L CB 1.811 43.812 42.059 -0.097 0.000 1.226 392 L HN 0.792 nan 8.230 nan 0.000 0.433 393 T N 0.545 115.238 114.554 0.232 0.000 2.924 393 T HA 0.773 5.123 4.350 -0.001 0.000 0.291 393 T C -1.007 173.771 174.700 0.129 0.000 1.045 393 T CA -0.786 61.482 62.100 0.281 0.000 1.015 393 T CB 2.197 71.319 68.868 0.423 0.000 1.103 393 T HN 0.397 nan 8.240 nan 0.000 0.496 394 L N 2.248 123.517 121.223 0.077 0.000 2.516 394 L HA 0.551 4.891 4.340 -0.001 0.000 0.267 394 L C -0.443 176.388 176.870 -0.065 0.000 0.957 394 L CA -0.343 54.494 54.840 -0.006 0.000 0.860 394 L CB 2.034 44.090 42.059 -0.005 0.000 1.265 394 L HN 0.873 nan 8.230 nan 0.000 0.403 395 D N 2.107 122.460 120.400 -0.079 0.000 2.340 395 D HA 0.379 5.019 4.640 -0.001 0.000 0.217 395 D C 1.115 177.355 176.300 -0.099 0.000 1.081 395 D CA 0.602 54.539 54.000 -0.105 0.000 0.842 395 D CB 0.738 41.483 40.800 -0.092 0.000 0.934 395 D HN 0.931 nan 8.370 nan 0.000 0.511 396 G N -0.763 107.980 108.800 -0.094 0.000 2.376 396 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.208 396 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.208 396 G C 1.102 175.960 174.900 -0.070 0.000 1.032 396 G CA 0.077 45.117 45.100 -0.101 0.000 0.641 396 G HN 0.738 nan 8.290 nan 0.000 0.503 397 G N -0.184 108.581 108.800 -0.058 0.000 2.659 397 G HA2 0.353 4.313 3.960 -0.001 0.000 0.197 397 G HA3 0.353 4.313 3.960 -0.001 0.000 0.197 397 G C 0.186 175.057 174.900 -0.050 0.000 1.099 397 G CA 0.624 45.702 45.100 -0.037 0.000 0.759 397 G HN 0.484 nan 8.290 nan 0.000 0.715 398 N N 0.426 119.087 118.700 -0.064 0.000 2.314 398 N HA 0.535 5.275 4.740 -0.001 0.000 0.304 398 N C -1.360 174.100 175.510 -0.083 0.000 1.073 398 N CA -0.264 52.738 53.050 -0.081 0.000 0.822 398 N CB 3.033 41.482 38.487 -0.063 0.000 1.280 398 N HN -0.145 nan 8.380 nan 0.000 0.489 399 V N 2.265 122.109 119.914 -0.115 0.000 2.384 399 V HA 0.323 4.442 4.120 -0.001 0.000 0.287 399 V C -0.184 175.862 176.094 -0.080 0.000 1.020 399 V CA -0.855 61.385 62.300 -0.100 0.000 0.850 399 V CB 1.160 32.886 31.823 -0.162 0.000 0.987 399 V HN 0.548 nan 8.190 nan 0.000 0.436 400 N N 3.439 122.121 118.700 -0.029 0.000 2.430 400 N HA 0.532 5.272 4.740 -0.001 0.000 0.292 400 N C -0.885 174.581 175.510 -0.074 0.000 1.051 400 N CA -0.361 52.640 53.050 -0.081 0.000 0.917 400 N CB 2.568 41.033 38.487 -0.035 0.000 1.164 400 N HN 0.360 nan 8.380 nan 0.000 0.484 401 V N 2.892 122.705 119.914 -0.170 0.000 2.384 401 V HA 0.374 4.493 4.120 -0.001 0.000 0.287 401 V C -0.918 175.068 176.094 -0.181 0.000 1.020 401 V CA -0.615 61.647 62.300 -0.063 0.000 0.850 401 V CB 0.181 32.026 31.823 0.037 0.000 0.987 401 V HN 0.512 nan 8.190 nan 0.000 0.436 402 Y N 1.733 122.051 120.300 0.030 0.000 2.429 402 Y HA 0.487 5.037 4.550 -0.001 0.000 0.342 402 Y C 0.119 176.016 175.900 -0.004 0.000 1.004 402 Y CA -0.963 57.146 58.100 0.015 0.000 1.075 402 Y CB 1.671 40.130 38.460 -0.002 0.000 1.214 402 Y HN 0.671 nan 8.280 nan 0.000 0.455 403 D N 3.617 124.109 120.400 0.153 0.000 2.295 403 D HA 0.192 4.832 4.640 -0.001 0.000 0.248 403 D C 0.088 176.421 176.300 0.054 0.000 1.154 403 D CA -0.227 53.820 54.000 0.078 0.000 0.857 403 D CB 0.655 41.493 40.800 0.064 0.000 1.117 403 D HN 0.585 nan 8.370 nan 0.000 0.468 404 I N 0.925 121.476 120.570 -0.030 0.000 3.707 404 I HA 0.198 4.368 4.170 -0.001 0.000 0.330 404 I C 1.069 177.075 176.117 -0.184 0.000 1.572 404 I CA -0.479 60.764 61.300 -0.095 0.000 1.104 404 I CB 0.219 38.079 38.000 -0.233 0.000 1.240 404 I HN 0.205 nan 8.210 nan 0.000 0.475 405 S N -0.322 115.314 115.700 -0.108 0.000 2.423 405 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 405 S C 0.971 175.529 174.600 -0.071 0.000 1.014 405 S CA 0.576 58.719 58.200 -0.094 0.000 0.965 405 S CB -0.309 62.880 63.200 -0.018 0.000 0.785 405 S HN 0.572 nan 8.310 nan 0.000 0.495 406 Q N 0.608 120.384 119.800 -0.041 0.000 2.297 406 Q HA 0.454 4.793 4.340 -0.001 0.000 0.268 406 Q C -2.158 173.833 176.000 -0.016 0.000 1.045 406 Q CA -2.453 53.336 55.803 -0.022 0.000 0.861 406 Q CB 0.839 29.575 28.738 -0.004 0.000 1.344 406 Q HN -0.008 nan 8.270 nan 0.000 0.452 407 P HA -0.202 nan 4.420 nan 0.000 0.216 407 P C -0.134 177.164 177.300 -0.004 0.000 1.157 407 P CA 1.417 64.502 63.100 -0.025 0.000 0.880 407 P CB 0.299 31.974 31.700 -0.042 0.000 0.791 408 E N 0.231 120.432 120.200 0.001 0.000 2.257 408 E HA 0.138 4.487 4.350 -0.001 0.000 0.278 408 E C -2.240 174.394 176.600 0.057 0.000 1.049 408 E CA -2.408 54.005 56.400 0.021 0.000 0.876 408 E CB -0.016 29.692 29.700 0.014 0.000 1.035 408 E HN 0.087 nan 8.360 nan 0.000 0.419 409 P HA 0.124 nan 4.420 nan 0.000 0.272 409 P C -1.380 176.033 177.300 0.188 0.000 1.223 409 P CA -0.330 62.844 63.100 0.124 0.000 0.784 409 P CB 0.617 32.351 31.700 0.058 0.000 0.923 410 K N 2.797 123.326 120.400 0.215 0.000 2.358 410 K HA 0.415 4.735 4.320 -0.001 0.000 0.260 410 K C -1.354 175.352 176.600 0.177 0.000 0.956 410 K CA -0.929 55.464 56.287 0.176 0.000 0.834 410 K CB 0.357 32.912 32.500 0.092 0.000 1.102 410 K HN 0.237 nan 8.250 nan 0.000 0.431 411 L N 6.184 127.457 121.223 0.084 0.000 2.418 411 L HA 0.225 4.564 4.340 -0.001 0.000 0.274 411 L C -0.116 176.665 176.870 -0.149 0.000 1.135 411 L CA 0.540 55.225 54.840 -0.259 0.000 0.870 411 L CB 0.128 42.035 42.059 -0.253 0.000 1.154 411 L HN 0.940 nan 8.230 nan 0.000 0.462 412 L N 4.941 126.062 121.223 -0.171 0.000 2.316 412 L HA 0.302 4.641 4.340 -0.001 0.000 0.207 412 L C 0.758 177.585 176.870 -0.070 0.000 1.070 412 L CA 0.136 54.937 54.840 -0.066 0.000 0.820 412 L CB -0.206 41.849 42.059 -0.006 0.000 0.992 412 L HN 0.794 nan 8.230 nan 0.000 0.466 413 R N -1.666 118.765 120.500 -0.115 0.000 2.774 413 R HA 0.405 4.744 4.340 -0.001 0.000 0.279 413 R C -1.583 174.648 176.300 -0.114 0.000 1.022 413 R CA -0.720 55.328 56.100 -0.085 0.000 0.855 413 R CB 1.084 31.363 30.300 -0.035 0.000 1.279 413 R HN -0.312 nan 8.270 nan 0.000 0.485 414 T N 1.735 116.238 114.554 -0.085 0.000 2.848 414 T HA 0.490 4.840 4.350 -0.001 0.000 0.285 414 T C -0.232 174.423 174.700 -0.076 0.000 0.995 414 T CA -0.647 61.402 62.100 -0.086 0.000 0.970 414 T CB 1.074 69.897 68.868 -0.075 0.000 0.976 414 T HN 0.393 nan 8.240 nan 0.000 0.441 415 I N 3.325 123.832 120.570 -0.105 0.000 2.287 415 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 415 I C 0.529 176.560 176.117 -0.143 0.000 1.069 415 I CA -0.680 60.535 61.300 -0.142 0.000 1.237 415 I CB 0.573 38.413 38.000 -0.266 0.000 1.418 415 I HN 0.398 nan 8.210 nan 0.000 0.481 416 E N 4.558 124.707 120.200 -0.085 0.000 2.354 416 E HA 0.182 4.532 4.350 -0.001 0.000 0.269 416 E C 0.963 177.532 176.600 -0.053 0.000 1.036 416 E CA 0.178 56.540 56.400 -0.063 0.000 0.876 416 E CB 1.352 31.030 29.700 -0.037 0.000 1.009 416 E HN 0.856 nan 8.360 nan 0.000 0.416 417 G N 2.576 111.351 108.800 -0.041 0.000 2.273 417 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.280 417 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.280 417 G C 0.931 175.849 174.900 0.029 0.000 1.047 417 G CA 0.552 45.648 45.100 -0.006 0.000 0.869 417 G HN 0.593 nan 8.290 nan 0.000 0.502 418 A N -1.431 121.359 122.820 -0.050 0.000 2.121 418 A HA 0.657 4.976 4.320 -0.001 0.000 0.218 418 A C 1.544 179.293 177.584 0.274 0.000 1.154 418 A CA 2.140 54.145 52.037 -0.053 0.000 0.679 418 A CB 0.025 18.789 19.000 -0.393 0.000 0.795 418 A HN 2.404 nan 8.150 nan 0.000 0.458 419 A N -1.944 120.980 122.820 0.172 0.000 2.586 419 A HA 0.609 4.929 4.320 -0.001 0.000 0.290 419 A C 0.060 177.705 177.584 0.100 0.000 1.086 419 A CA -0.025 52.138 52.037 0.210 0.000 0.665 419 A CB 0.080 19.143 19.000 0.105 0.000 1.279 419 A HN 0.063 nan 8.150 nan 0.000 0.423 420 E N -0.516 119.736 120.200 0.087 0.000 2.201 420 E HA 0.369 4.719 4.350 -0.001 0.000 0.193 420 E C 0.489 177.092 176.600 0.004 0.000 0.957 420 E CA 0.912 57.339 56.400 0.045 0.000 0.858 420 E CB 0.508 30.245 29.700 0.063 0.000 0.816 420 E HN 0.886 nan 8.360 nan 0.000 0.475 421 A N 1.320 124.131 122.820 -0.014 0.000 3.307 421 A HA 0.275 4.594 4.320 -0.001 0.000 0.289 421 A C -0.722 176.799 177.584 -0.105 0.000 1.138 421 A CA -0.413 51.586 52.037 -0.063 0.000 0.860 421 A CB 0.913 19.896 19.000 -0.028 0.000 1.318 421 A HN 0.005 nan 8.150 nan 0.000 0.551 422 S N 0.778 116.413 115.700 -0.108 0.000 2.451 422 S HA 0.678 5.147 4.470 -0.001 0.000 0.301 422 S C 0.341 174.840 174.600 -0.169 0.000 1.116 422 S CA -0.476 57.646 58.200 -0.130 0.000 1.093 422 S CB 0.592 63.743 63.200 -0.083 0.000 1.017 422 S HN 0.555 nan 8.310 nan 0.000 0.482 423 L N 3.896 124.987 121.223 -0.219 0.000 2.910 423 L HA 0.443 4.783 4.340 -0.001 0.000 0.252 423 L C 0.393 177.181 176.870 -0.137 0.000 1.195 423 L CA 0.022 54.715 54.840 -0.243 0.000 1.003 423 L CB 0.262 42.034 42.059 -0.478 0.000 1.328 423 L HN 0.632 nan 8.230 nan 0.000 0.540 424 Q N 0.892 120.635 119.800 -0.095 0.000 2.268 424 Q HA 0.445 4.784 4.340 -0.001 0.000 0.266 424 Q C -2.004 173.987 176.000 -0.015 0.000 1.006 424 Q CA -0.167 55.616 55.803 -0.033 0.000 0.824 424 Q CB 3.601 32.320 28.738 -0.032 0.000 1.306 424 Q HN -0.067 nan 8.270 nan 0.000 0.424 425 V N 3.675 123.592 119.914 0.005 0.000 2.735 425 V HA 0.630 4.750 4.120 -0.001 0.000 0.310 425 V C -1.635 174.462 176.094 0.004 0.000 1.061 425 V CA -0.131 62.162 62.300 -0.011 0.000 0.913 425 V CB 2.316 34.100 31.823 -0.065 0.000 1.005 425 V HN 0.915 nan 8.190 nan 0.000 0.428 426 Q N 4.232 124.047 119.800 0.024 0.000 2.345 426 Q HA 0.494 4.833 4.340 -0.001 0.000 0.275 426 Q C -1.664 174.401 176.000 0.109 0.000 1.063 426 Q CA -0.472 55.381 55.803 0.083 0.000 0.819 426 Q CB 3.014 31.822 28.738 0.115 0.000 1.356 426 Q HN 0.714 nan 8.270 nan 0.000 0.418 427 F N 0.886 120.925 119.950 0.149 0.000 2.410 427 F HA 0.115 4.641 4.527 -0.001 0.000 0.334 427 F C 1.021 176.980 175.800 0.265 0.000 1.134 427 F CA -0.195 57.917 58.000 0.187 0.000 1.227 427 F CB 0.607 39.658 39.000 0.084 0.000 1.194 427 F HN 0.449 nan 8.300 nan 0.000 0.571 428 H N 3.806 123.180 119.070 0.507 0.000 2.886 428 H HA 0.122 4.677 4.556 -0.001 0.000 0.329 428 H C -2.239 173.227 175.328 0.231 0.000 1.044 428 H CA -1.551 54.725 56.048 0.380 0.000 1.456 428 H CB 0.945 30.951 29.762 0.406 0.000 1.464 428 H HN 0.215 nan 8.280 nan 0.000 0.573 429 P HA 0.002 nan 4.420 nan 0.000 0.271 429 P C -0.466 176.966 177.300 0.220 0.000 1.216 429 P CA -0.092 63.094 63.100 0.143 0.000 0.776 429 P CB 0.835 32.552 31.700 0.027 0.000 0.881 430 V N 0.000 119.990 119.914 0.127 0.000 2.409 430 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 430 V CA 0.000 62.360 62.300 0.100 0.000 1.235 430 V CB 0.000 31.869 31.823 0.077 0.000 1.184 430 V HN 0.000 nan 8.190 nan 0.000 0.556