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 2osv_1_B DATA FIRST_RESID 45 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKG 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 45 A HA 0.000 nan 4.320 nan 0.000 0.244 45 A C 0.000 177.566 177.584 -0.030 0.000 1.274 45 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 45 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 46 V N 1.060 120.955 119.914 -0.031 0.000 2.461 46 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 46 V C -0.091 175.978 176.094 -0.042 0.000 1.047 46 V CA -0.349 61.930 62.300 -0.036 0.000 0.955 46 V CB 1.282 33.082 31.823 -0.037 0.000 0.988 46 V HN 0.694 nan 8.190 nan 0.000 0.471 47 V N 4.946 124.832 119.914 -0.047 0.000 2.347 47 V HA 0.706 4.826 4.120 -0.000 0.000 0.280 47 V C 0.433 176.493 176.094 -0.057 0.000 1.021 47 V CA -0.425 61.843 62.300 -0.054 0.000 0.847 47 V CB 1.389 33.179 31.823 -0.055 0.000 0.990 47 V HN 0.981 nan 8.190 nan 0.000 0.444 48 A N 3.576 126.353 122.820 -0.072 0.000 2.312 48 A HA 0.656 4.976 4.320 -0.000 0.000 0.326 48 A C 1.205 178.732 177.584 -0.095 0.000 1.172 48 A CA 0.156 52.144 52.037 -0.083 0.000 0.821 48 A CB 1.312 20.237 19.000 -0.125 0.000 1.166 48 A HN 0.981 nan 8.150 nan 0.000 0.493 49 S N 2.279 117.941 115.700 -0.064 0.000 2.345 49 S HA 0.030 4.499 4.470 -0.000 0.000 0.220 49 S C 0.610 175.108 174.600 -0.169 0.000 1.031 49 S CA 0.825 58.996 58.200 -0.048 0.000 0.996 49 S CB -0.670 62.551 63.200 0.036 0.000 0.882 49 S HN 0.570 nan 8.310 nan 0.000 0.445 50 L N 0.623 121.664 121.223 -0.305 0.000 2.333 50 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 50 L C 1.264 177.793 176.870 -0.567 0.000 1.010 50 L CA -0.876 53.674 54.840 -0.484 0.000 0.818 50 L CB 1.588 43.183 42.059 -0.773 0.000 1.306 50 L HN 0.000 nan 8.230 nan 0.000 0.430 51 K N 1.396 121.421 120.400 -0.625 0.000 2.044 51 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 51 K C -0.905 174.933 176.600 -1.270 0.000 1.049 51 K CA 1.837 57.639 56.287 -0.807 0.000 0.927 51 K CB -0.513 31.559 32.500 -0.713 0.000 0.713 51 K HN 0.442 nan 8.250 nan 0.000 0.443 52 P HA -0.101 nan 4.420 nan 0.000 0.221 52 P C 1.199 178.309 177.300 -0.316 0.000 1.150 52 P CA 0.804 63.371 63.100 -0.887 0.000 0.800 52 P CB 0.148 31.493 31.700 -0.592 0.000 0.787 53 V N 0.202 119.885 119.914 -0.385 0.000 2.343 53 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 53 V C 2.629 178.610 176.094 -0.188 0.000 1.051 53 V CA 2.513 64.692 62.300 -0.203 0.000 1.036 53 V CB -1.947 29.752 31.823 -0.207 0.000 0.654 53 V HN 0.169 nan 8.190 nan 0.000 0.451 54 G N -0.251 108.376 108.800 -0.289 0.000 2.469 54 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 54 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 54 G C 1.392 176.275 174.900 -0.029 0.000 1.150 54 G CA 1.031 46.013 45.100 -0.197 0.000 0.763 54 G HN 0.415 nan 8.290 nan 0.000 0.561 55 F N 1.066 121.012 119.950 -0.005 0.000 2.095 55 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 55 F C 2.704 178.558 175.800 0.090 0.000 1.104 55 F CA 0.255 58.318 58.000 0.105 0.000 1.232 55 F CB -1.025 38.130 39.000 0.257 0.000 0.987 55 F HN 0.094 nan 8.300 nan 0.000 0.475 56 I N -0.014 120.659 120.570 0.173 0.000 2.163 56 I HA -0.317 3.852 4.170 -0.000 0.000 0.243 56 I C 2.640 178.627 176.117 -0.217 0.000 1.085 56 I CA 1.434 62.636 61.300 -0.164 0.000 1.347 56 I CB -0.906 36.911 38.000 -0.305 0.000 1.044 56 I HN 0.089 nan 8.210 nan 0.000 0.408 57 A N 0.724 123.474 122.820 -0.117 0.000 1.933 57 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 57 A C 2.480 180.030 177.584 -0.057 0.000 1.175 57 A CA 2.189 54.165 52.037 -0.101 0.000 0.628 57 A CB -0.875 18.082 19.000 -0.072 0.000 0.814 57 A HN 0.542 nan 8.150 nan 0.000 0.444 58 S N -0.136 115.568 115.700 0.007 0.000 2.447 58 S HA 0.148 4.617 4.470 -0.000 0.000 0.233 58 S C 1.932 176.562 174.600 0.051 0.000 1.006 58 S CA 1.115 59.343 58.200 0.046 0.000 0.957 58 S CB -0.441 62.821 63.200 0.103 0.000 0.773 58 S HN 0.831 nan 8.310 nan 0.000 0.507 59 A N 1.837 124.677 122.820 0.033 0.000 1.929 59 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 59 A C 2.112 179.699 177.584 0.005 0.000 1.176 59 A CA 1.198 53.271 52.037 0.060 0.000 0.628 59 A CB -0.453 18.613 19.000 0.111 0.000 0.816 59 A HN 0.542 nan 8.150 nan 0.000 0.444 60 I N -0.704 119.819 120.570 -0.079 0.000 2.585 60 I HA 0.009 4.179 4.170 -0.000 0.000 0.254 60 I C 2.508 178.624 176.117 -0.001 0.000 1.129 60 I CA 1.213 62.489 61.300 -0.040 0.000 1.455 60 I CB -1.430 36.522 38.000 -0.081 0.000 1.111 60 I HN 0.305 nan 8.210 nan 0.000 0.433 61 A N 0.018 122.832 122.820 -0.011 0.000 2.251 61 A HA -0.043 4.277 4.320 -0.000 0.000 0.209 61 A C 0.685 178.276 177.584 0.011 0.000 1.187 61 A CA -0.113 51.922 52.037 -0.004 0.000 0.823 61 A CB -0.736 18.256 19.000 -0.014 0.000 0.846 61 A HN 0.315 nan 8.150 nan 0.000 0.486 62 D N -0.283 120.133 120.400 0.025 0.000 2.531 62 D HA 0.319 4.959 4.640 -0.000 0.000 0.239 62 D C 1.434 177.752 176.300 0.029 0.000 1.144 62 D CA 1.850 55.871 54.000 0.035 0.000 0.869 62 D CB 0.081 40.912 40.800 0.052 0.000 1.160 62 D HN 0.495 nan 8.370 nan 0.000 0.484 63 G N 1.796 110.611 108.800 0.024 0.000 2.184 63 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.264 63 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.264 63 G C 0.879 175.787 174.900 0.013 0.000 0.975 63 G CA 0.457 45.569 45.100 0.020 0.000 0.642 63 G HN 0.490 nan 8.290 nan 0.000 0.536 64 V N -1.285 118.634 119.914 0.009 0.000 2.950 64 V HA 0.515 4.634 4.120 -0.000 0.000 0.231 64 V C 1.136 177.228 176.094 -0.004 0.000 1.205 64 V CA 1.881 64.182 62.300 0.001 0.000 1.239 64 V CB 1.028 32.849 31.823 -0.002 0.000 1.050 64 V HN 0.622 nan 8.190 nan 0.000 0.498 65 T N -0.804 113.747 114.554 -0.004 0.000 2.843 65 T HA 0.371 4.720 4.350 -0.000 0.000 0.302 65 T C -1.397 173.300 174.700 -0.005 0.000 1.232 65 T CA -0.568 61.528 62.100 -0.008 0.000 1.009 65 T CB 1.890 70.749 68.868 -0.015 0.000 1.254 65 T HN 0.187 nan 8.240 nan 0.000 0.504 66 E N 1.437 121.633 120.200 -0.006 0.000 2.374 66 E HA 0.370 4.719 4.350 -0.000 0.000 0.260 66 E C -0.412 176.182 176.600 -0.009 0.000 1.101 66 E CA -0.024 56.374 56.400 -0.004 0.000 0.907 66 E CB 1.018 30.715 29.700 -0.005 0.000 1.014 66 E HN 0.581 nan 8.360 nan 0.000 0.427 67 T N 2.155 116.706 114.554 -0.005 0.000 2.807 67 T HA 0.366 4.715 4.350 -0.000 0.000 0.279 67 T C -0.318 174.369 174.700 -0.021 0.000 0.993 67 T CA -0.678 61.413 62.100 -0.015 0.000 0.970 67 T CB 1.098 69.963 68.868 -0.005 0.000 0.950 67 T HN 0.242 nan 8.240 nan 0.000 0.441 68 E N 1.315 121.492 120.200 -0.037 0.000 2.244 68 E HA 0.671 5.021 4.350 -0.000 0.000 0.266 68 E C -1.111 175.445 176.600 -0.073 0.000 0.914 68 E CA -0.985 55.387 56.400 -0.047 0.000 0.794 68 E CB 2.305 31.981 29.700 -0.041 0.000 1.210 68 E HN 0.225 nan 8.360 nan 0.000 0.414 69 V N 3.402 123.261 119.914 -0.091 0.000 2.540 69 V HA 0.163 4.283 4.120 -0.000 0.000 0.302 69 V C 0.851 176.868 176.094 -0.127 0.000 1.035 69 V CA -0.389 61.829 62.300 -0.137 0.000 0.873 69 V CB 1.468 33.177 31.823 -0.190 0.000 0.992 69 V HN 0.722 nan 8.190 nan 0.000 0.428 70 L N 3.349 124.496 121.223 -0.127 0.000 2.023 70 L HA 0.084 4.423 4.340 -0.000 0.000 0.205 70 L C 1.057 177.785 176.870 -0.236 0.000 1.073 70 L CA 0.992 55.768 54.840 -0.107 0.000 0.745 70 L CB 0.005 42.051 42.059 -0.022 0.000 0.900 70 L HN 0.449 nan 8.230 nan 0.000 0.435 71 L N 2.016 123.021 121.223 -0.364 0.000 2.500 71 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 71 L C -2.111 174.516 176.870 -0.405 0.000 1.149 71 L CA -1.362 53.104 54.840 -0.624 0.000 0.897 71 L CB 0.073 41.805 42.059 -0.545 0.000 1.178 71 L HN -0.173 nan 8.230 nan 0.000 0.473 72 P HA 0.066 nan 4.420 nan 0.000 0.269 72 P C -1.131 176.068 177.300 -0.169 0.000 1.215 72 P CA -0.353 62.636 63.100 -0.186 0.000 0.780 72 P CB 0.372 32.011 31.700 -0.102 0.000 0.898 73 D N 0.962 121.293 120.400 -0.115 0.000 2.531 73 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 73 D C 1.617 177.871 176.300 -0.077 0.000 1.144 73 D CA 1.969 55.917 54.000 -0.086 0.000 0.869 73 D CB -0.063 40.708 40.800 -0.048 0.000 1.160 73 D HN 0.676 nan 8.370 nan 0.000 0.484 74 G N 1.255 110.009 108.800 -0.076 0.000 2.254 74 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 74 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 74 G C 0.497 175.330 174.900 -0.110 0.000 1.003 74 G CA 0.186 45.238 45.100 -0.080 0.000 0.622 74 G HN 0.874 nan 8.290 nan 0.000 0.507 75 A N 0.304 123.053 122.820 -0.118 0.000 2.371 75 A HA 0.756 5.075 4.320 -0.000 0.000 0.257 75 A C 0.693 178.212 177.584 -0.108 0.000 1.089 75 A CA 1.110 53.076 52.037 -0.118 0.000 0.794 75 A CB 0.925 19.829 19.000 -0.161 0.000 1.029 75 A HN 1.595 nan 8.150 nan 0.000 0.488 76 S N 0.068 115.736 115.700 -0.052 0.000 2.554 76 S HA 0.237 4.707 4.470 -0.000 0.000 0.278 76 S C 1.318 175.962 174.600 0.073 0.000 1.242 76 S CA -0.019 58.227 58.200 0.077 0.000 1.051 76 S CB 0.647 63.986 63.200 0.231 0.000 0.986 76 S HN 0.765 nan 8.310 nan 0.000 0.502 77 E N 3.598 123.838 120.200 0.067 0.000 2.331 77 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 77 E C 0.330 176.911 176.600 -0.032 0.000 1.008 77 E CA 1.425 57.823 56.400 -0.003 0.000 0.843 77 E CB -0.444 29.217 29.700 -0.065 0.000 0.761 77 E HN 0.826 nan 8.360 nan 0.000 0.507 78 H N -0.075 119.158 119.070 0.271 0.000 2.551 78 H HA 0.218 4.773 4.556 -0.000 0.000 0.271 78 H C -0.248 175.215 175.328 0.225 0.000 0.984 78 H CA 0.493 56.690 56.048 0.248 0.000 1.164 78 H CB 0.560 30.439 29.762 0.195 0.000 1.437 78 H HN 0.159 nan 8.280 nan 0.000 0.550 79 D N 0.115 120.670 120.400 0.259 0.000 2.823 79 D HA 0.096 4.735 4.640 -0.000 0.000 0.255 79 D C -1.554 174.821 176.300 0.123 0.000 1.257 79 D CA -0.311 53.801 54.000 0.186 0.000 0.803 79 D CB -0.094 40.822 40.800 0.194 0.000 1.384 79 D HN 0.001 nan 8.370 nan 0.000 0.541 80 Y N 0.166 120.362 120.300 -0.173 0.000 2.571 80 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 80 Y C -1.265 174.376 175.900 -0.432 0.000 1.076 80 Y CA -0.726 57.107 58.100 -0.445 0.000 1.029 80 Y CB 2.246 40.169 38.460 -0.895 0.000 1.308 80 Y HN 0.029 nan 8.280 nan 0.000 0.461 81 S N 4.287 119.355 115.700 -1.054 0.000 2.538 81 S HA 0.558 5.028 4.470 -0.000 0.000 0.288 81 S C -1.287 172.769 174.600 -0.907 0.000 1.108 81 S CA -0.844 56.957 58.200 -0.665 0.000 0.971 81 S CB 1.302 64.278 63.200 -0.374 0.000 1.041 81 S HN 0.587 nan 8.310 nan 0.000 0.483 82 L N 3.224 124.229 121.223 -0.363 0.000 2.455 82 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 82 L C 0.894 177.655 176.870 -0.182 0.000 1.174 82 L CA 0.006 54.746 54.840 -0.166 0.000 0.869 82 L CB 0.100 42.188 42.059 0.047 0.000 1.130 82 L HN 0.491 nan 8.230 nan 0.000 0.474 83 R N 4.006 124.422 120.500 -0.139 0.000 2.582 83 R HA 0.126 4.466 4.340 -0.000 0.000 0.271 83 R C -1.436 174.837 176.300 -0.045 0.000 1.078 83 R CA -1.516 54.529 56.100 -0.091 0.000 1.127 83 R CB 0.178 30.447 30.300 -0.051 0.000 1.038 83 R HN 0.361 nan 8.270 nan 0.000 0.500 84 P HA -0.288 nan 4.420 nan 0.000 0.218 84 P C 1.217 178.505 177.300 -0.020 0.000 1.154 84 P CA 1.855 64.938 63.100 -0.029 0.000 0.872 84 P CB 0.102 31.784 31.700 -0.029 0.000 0.790 85 S N -1.635 114.055 115.700 -0.016 0.000 2.423 85 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 85 S C 1.676 176.274 174.600 -0.004 0.000 1.014 85 S CA 1.335 59.529 58.200 -0.011 0.000 0.965 85 S CB -1.141 62.054 63.200 -0.009 0.000 0.785 85 S HN 0.067 nan 8.310 nan 0.000 0.495 86 D N 1.680 122.085 120.400 0.009 0.000 2.117 86 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 86 D C 2.156 178.461 176.300 0.008 0.000 0.982 86 D CA 1.087 55.104 54.000 0.028 0.000 0.828 86 D CB -0.548 40.302 40.800 0.084 0.000 0.967 86 D HN 0.351 nan 8.370 nan 0.000 0.464 87 V N 1.234 121.147 119.914 -0.002 0.000 2.343 87 V HA -0.235 3.884 4.120 -0.000 0.000 0.247 87 V C 2.328 178.406 176.094 -0.027 0.000 1.051 87 V CA 1.544 63.834 62.300 -0.018 0.000 1.036 87 V CB -0.364 31.447 31.823 -0.021 0.000 0.654 87 V HN 0.173 nan 8.190 nan 0.000 0.451 88 K N -0.237 120.149 120.400 -0.023 0.000 2.057 88 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 88 K C 2.413 178.997 176.600 -0.028 0.000 1.049 88 K CA 1.339 57.611 56.287 -0.025 0.000 0.931 88 K CB -0.253 32.235 32.500 -0.021 0.000 0.714 88 K HN 0.376 nan 8.250 nan 0.000 0.440 89 R N 0.602 121.087 120.500 -0.025 0.000 2.081 89 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 89 R C 2.315 178.591 176.300 -0.040 0.000 1.131 89 R CA 1.005 57.088 56.100 -0.029 0.000 0.960 89 R CB -0.435 29.851 30.300 -0.024 0.000 0.856 89 R HN 0.132 nan 8.270 nan 0.000 0.436 90 L N 1.664 122.859 121.223 -0.047 0.000 2.017 90 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 90 L C 1.850 178.678 176.870 -0.070 0.000 1.073 90 L CA 1.823 56.621 54.840 -0.071 0.000 0.745 90 L CB -0.882 41.125 42.059 -0.087 0.000 0.894 90 L HN 0.162 nan 8.230 nan 0.000 0.432 91 Q N -0.551 119.214 119.800 -0.058 0.000 2.170 91 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 91 Q C 1.621 177.595 176.000 -0.044 0.000 0.976 91 Q CA 1.847 57.619 55.803 -0.051 0.000 0.858 91 Q CB -0.197 28.516 28.738 -0.043 0.000 0.907 91 Q HN 0.705 nan 8.270 nan 0.000 0.433 92 N N -0.164 118.513 118.700 -0.039 0.000 2.336 92 N HA 0.165 4.905 4.740 -0.000 0.000 0.189 92 N C -0.276 175.213 175.510 -0.035 0.000 1.113 92 N CA -0.321 52.709 53.050 -0.033 0.000 0.858 92 N CB 0.467 38.937 38.487 -0.028 0.000 0.970 92 N HN 0.077 nan 8.380 nan 0.000 0.471 93 A N 0.793 123.588 122.820 -0.042 0.000 2.445 93 A HA 0.032 4.352 4.320 -0.000 0.000 0.242 93 A C 0.714 178.274 177.584 -0.039 0.000 1.075 93 A CA -0.166 51.846 52.037 -0.042 0.000 0.777 93 A CB 0.381 19.350 19.000 -0.051 0.000 1.013 93 A HN 0.132 nan 8.150 nan 0.000 0.493 94 D N -0.381 119.998 120.400 -0.035 0.000 2.144 94 D HA -0.013 4.626 4.640 -0.000 0.000 0.200 94 D C 0.094 176.373 176.300 -0.036 0.000 0.978 94 D CA 1.593 55.573 54.000 -0.033 0.000 0.833 94 D CB 0.016 40.798 40.800 -0.031 0.000 0.961 94 D HN 0.342 nan 8.370 nan 0.000 0.470 95 L N 0.062 121.262 121.223 -0.038 0.000 2.513 95 L HA 0.294 4.634 4.340 -0.000 0.000 0.261 95 L C -1.535 175.310 176.870 -0.042 0.000 0.945 95 L CA -0.649 54.169 54.840 -0.037 0.000 0.848 95 L CB 2.402 44.442 42.059 -0.032 0.000 1.334 95 L HN -0.355 nan 8.230 nan 0.000 0.407 96 V N 4.886 124.773 119.914 -0.045 0.000 2.459 96 V HA 0.723 4.842 4.120 -0.000 0.000 0.295 96 V C -0.634 175.464 176.094 0.006 0.000 1.029 96 V CA -0.625 61.641 62.300 -0.057 0.000 0.874 96 V CB 1.891 33.634 31.823 -0.134 0.000 0.985 96 V HN 0.535 nan 8.190 nan 0.000 0.438 97 V N 4.899 124.833 119.914 0.034 0.000 2.531 97 V HA 0.692 4.811 4.120 -0.000 0.000 0.301 97 V C -0.809 175.407 176.094 0.204 0.000 1.034 97 V CA -0.428 61.938 62.300 0.110 0.000 0.865 97 V CB 1.750 33.586 31.823 0.022 0.000 0.995 97 V HN 0.996 nan 8.190 nan 0.000 0.424 98 W N 3.614 124.859 121.300 -0.091 0.000 3.025 98 W HA 0.668 5.327 4.660 -0.000 0.000 0.343 98 W C -0.334 176.138 176.519 -0.080 0.000 1.246 98 W CA -1.001 56.280 57.345 -0.107 0.000 1.178 98 W CB 0.575 29.962 29.460 -0.122 0.000 1.463 98 W HN 0.223 nan 8.180 nan 0.000 0.578 99 V N 2.068 121.825 119.914 -0.261 0.000 2.283 99 V HA 0.385 4.505 4.120 -0.000 0.000 0.243 99 V C 1.190 176.784 176.094 -0.832 0.000 1.039 99 V CA 2.707 64.778 62.300 -0.380 0.000 1.016 99 V CB -1.015 30.727 31.823 -0.136 0.000 0.650 99 V HN 1.198 nan 8.190 nan 0.000 0.449 100 G N -1.317 106.703 108.800 -1.301 0.000 2.369 100 G HA2 0.092 4.051 3.960 -0.000 0.000 0.293 100 G HA3 0.092 4.051 3.960 -0.000 0.000 0.293 100 G C -2.642 171.614 174.900 -1.073 0.000 1.301 100 G CA 0.070 44.089 45.100 -1.801 0.000 0.913 100 G HN -0.024 nan 8.290 nan 0.000 0.540 101 P HA -0.022 nan 4.420 nan 0.000 0.222 101 P C 0.896 178.158 177.300 -0.063 0.000 1.147 101 P CA 1.311 64.370 63.100 -0.069 0.000 0.790 101 P CB 0.204 31.935 31.700 0.051 0.000 0.780 102 E N -1.895 118.238 120.200 -0.112 0.000 2.502 102 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 102 E C 1.513 178.090 176.600 -0.039 0.000 1.062 102 E CA 0.261 56.638 56.400 -0.038 0.000 0.867 102 E CB -0.083 29.613 29.700 -0.005 0.000 0.888 102 E HN 0.204 nan 8.360 nan 0.000 0.510 103 M N 0.408 119.942 119.600 -0.110 0.000 3.033 103 M HA 0.104 4.584 4.480 -0.000 0.000 0.178 103 M C -0.398 175.827 176.300 -0.126 0.000 1.565 103 M CA 0.970 56.213 55.300 -0.095 0.000 1.488 103 M CB 0.378 32.915 32.600 -0.105 0.000 0.877 103 M HN -0.322 nan 8.290 nan 0.000 0.542 104 E N 1.517 121.582 120.200 -0.224 0.000 2.467 104 E HA 0.358 4.708 4.350 -0.000 0.000 0.321 104 E C 0.932 177.230 176.600 -0.503 0.000 1.388 104 E CA 0.392 56.412 56.400 -0.633 0.000 1.508 104 E CB -0.605 28.731 29.700 -0.606 0.000 1.250 104 E HN 0.504 nan 8.360 nan 0.000 0.500 105 A N 1.474 124.159 122.820 -0.226 0.000 2.024 105 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 105 A C 1.624 179.193 177.584 -0.025 0.000 1.164 105 A CA 1.109 53.129 52.037 -0.027 0.000 0.643 105 A CB -0.832 18.204 19.000 0.059 0.000 0.806 105 A HN 0.659 nan 8.150 nan 0.000 0.451 106 F N -0.536 119.491 119.950 0.128 0.000 2.494 106 F HA 0.025 4.552 4.527 -0.001 0.000 0.298 106 F C 1.597 177.427 175.800 0.049 0.000 1.106 106 F CA 0.976 59.026 58.000 0.084 0.000 1.452 106 F CB -0.696 38.364 39.000 0.101 0.000 1.085 106 F HN 0.323 nan 8.300 nan 0.000 0.569 107 M N -1.207 118.321 119.600 -0.120 0.000 2.347 107 M HA 0.326 4.806 4.480 -0.000 0.000 0.324 107 M C 0.999 177.108 176.300 -0.319 0.000 1.028 107 M CA 0.048 55.266 55.300 -0.137 0.000 0.988 107 M CB -0.027 32.477 32.600 -0.160 0.000 1.528 107 M HN 0.110 nan 8.290 nan 0.000 0.550 108 Q N 1.896 121.609 119.800 -0.145 0.000 2.077 108 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 108 Q C 1.938 177.867 176.000 -0.118 0.000 0.989 108 Q CA 2.242 58.003 55.803 -0.070 0.000 0.853 108 Q CB -0.251 28.557 28.738 0.118 0.000 0.907 108 Q HN 0.548 nan 8.270 nan 0.000 0.418 109 K N 0.562 120.918 120.400 -0.072 0.000 1.985 109 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 109 K C -0.893 175.647 176.600 -0.099 0.000 1.047 109 K CA 1.435 57.688 56.287 -0.057 0.000 0.932 109 K CB -0.952 31.533 32.500 -0.025 0.000 0.716 109 K HN 0.102 nan 8.250 nan 0.000 0.439 110 P HA -0.117 nan 4.420 nan 0.000 0.217 110 P C 1.334 178.510 177.300 -0.206 0.000 1.150 110 P CA 1.055 64.071 63.100 -0.140 0.000 0.832 110 P CB -0.009 31.616 31.700 -0.127 0.000 0.787 111 V N 1.331 121.036 119.914 -0.349 0.000 2.490 111 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 111 V C 2.871 178.835 176.094 -0.217 0.000 1.061 111 V CA 2.337 64.376 62.300 -0.435 0.000 1.064 111 V CB -1.715 29.512 31.823 -0.992 0.000 0.670 111 V HN 0.300 nan 8.190 nan 0.000 0.461 112 S N 0.292 115.906 115.700 -0.144 0.000 2.442 112 S HA -0.227 4.242 4.470 -0.000 0.000 0.236 112 S C 1.773 176.345 174.600 -0.046 0.000 1.007 112 S CA 1.403 59.573 58.200 -0.050 0.000 0.965 112 S CB -0.419 62.769 63.200 -0.020 0.000 0.773 112 S HN 0.670 nan 8.310 nan 0.000 0.504 113 K N 0.447 120.807 120.400 -0.068 0.000 2.400 113 K HA 0.311 4.631 4.320 -0.000 0.000 0.194 113 K C 0.002 176.570 176.600 -0.052 0.000 1.033 113 K CA 0.042 56.298 56.287 -0.052 0.000 1.021 113 K CB -0.079 32.389 32.500 -0.054 0.000 0.808 113 K HN 0.401 nan 8.250 nan 0.000 0.505 114 L N 2.999 124.181 121.223 -0.068 0.000 2.331 114 L HA 0.231 4.571 4.340 -0.000 0.000 0.278 114 L C -2.075 174.774 176.870 -0.035 0.000 1.106 114 L CA -2.298 52.506 54.840 -0.060 0.000 0.824 114 L CB 0.129 42.136 42.059 -0.086 0.000 1.142 114 L HN -0.106 nan 8.230 nan 0.000 0.443 115 P HA 0.047 nan 4.420 nan 0.000 0.271 115 P C 0.830 178.124 177.300 -0.009 0.000 1.233 115 P CA -0.280 62.811 63.100 -0.015 0.000 0.789 115 P CB 0.652 32.343 31.700 -0.016 0.000 0.951 116 G N 0.898 109.698 108.800 -0.001 0.000 2.442 116 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.219 116 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.219 116 G C 1.491 176.392 174.900 0.002 0.000 1.141 116 G CA 0.849 45.953 45.100 0.007 0.000 0.763 116 G HN 0.602 nan 8.290 nan 0.000 0.554 117 A N 0.211 123.027 122.820 -0.006 0.000 2.076 117 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 117 A C 2.116 179.691 177.584 -0.015 0.000 1.160 117 A CA 1.742 53.772 52.037 -0.012 0.000 0.653 117 A CB -0.185 18.806 19.000 -0.015 0.000 0.801 117 A HN 0.413 nan 8.150 nan 0.000 0.455 118 K N -0.993 119.397 120.400 -0.017 0.000 2.387 118 K HA 0.128 4.447 4.320 -0.000 0.000 0.203 118 K C -0.447 176.139 176.600 -0.024 0.000 1.030 118 K CA 0.071 56.343 56.287 -0.025 0.000 1.099 118 K CB 0.453 32.932 32.500 -0.035 0.000 0.863 118 K HN 0.763 nan 8.250 nan 0.000 0.529 119 Q N -1.037 118.762 119.800 -0.002 0.000 2.345 119 Q HA 0.440 4.780 4.340 -0.000 0.000 0.275 119 Q C -1.183 174.859 176.000 0.069 0.000 1.063 119 Q CA -0.920 54.900 55.803 0.028 0.000 0.819 119 Q CB 1.949 30.700 28.738 0.022 0.000 1.356 119 Q HN -0.185 nan 8.270 nan 0.000 0.418 120 V N 2.231 122.210 119.914 0.108 0.000 2.409 120 V HA 0.553 4.672 4.120 -0.000 0.000 0.291 120 V C -0.657 175.552 176.094 0.192 0.000 1.020 120 V CA -0.487 61.875 62.300 0.104 0.000 0.848 120 V CB 1.824 33.675 31.823 0.047 0.000 0.990 120 V HN 0.951 nan 8.190 nan 0.000 0.430 121 T N 6.558 121.182 114.554 0.116 0.000 2.832 121 T HA 0.419 4.768 4.350 -0.000 0.000 0.313 121 T C 1.401 175.999 174.700 -0.169 0.000 1.035 121 T CA -0.168 61.891 62.100 -0.068 0.000 0.950 121 T CB 0.674 69.545 68.868 0.005 0.000 0.984 121 T HN 0.419 nan 8.240 nan 0.000 0.486 122 I N 1.982 122.422 120.570 -0.217 0.000 2.208 122 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 122 I C 2.693 178.705 176.117 -0.175 0.000 1.097 122 I CA 1.144 62.352 61.300 -0.153 0.000 1.363 122 I CB -0.262 37.663 38.000 -0.125 0.000 1.051 122 I HN 0.651 nan 8.210 nan 0.000 0.413 123 A N -0.195 122.479 122.820 -0.243 0.000 2.125 123 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 123 A C 2.062 179.539 177.584 -0.178 0.000 1.156 123 A CA 1.315 53.221 52.037 -0.219 0.000 0.671 123 A CB -0.408 18.444 19.000 -0.247 0.000 0.794 123 A HN 0.553 nan 8.150 nan 0.000 0.459 124 Q N -0.754 118.953 119.800 -0.155 0.000 2.282 124 Q HA 0.333 4.673 4.340 -0.000 0.000 0.206 124 Q C -0.411 175.544 176.000 -0.075 0.000 0.878 124 Q CA -0.363 55.378 55.803 -0.103 0.000 0.944 124 Q CB 0.310 29.002 28.738 -0.077 0.000 1.100 124 Q HN 0.564 nan 8.270 nan 0.000 0.509 125 L N 1.683 122.859 121.223 -0.080 0.000 2.456 125 L HA -0.009 4.330 4.340 -0.000 0.000 0.272 125 L C 1.503 178.340 176.870 -0.055 0.000 1.189 125 L CA -0.312 54.494 54.840 -0.056 0.000 0.846 125 L CB 0.534 42.562 42.059 -0.053 0.000 1.111 125 L HN 0.130 nan 8.230 nan 0.000 0.475 126 E N 1.282 121.459 120.200 -0.038 0.000 2.118 126 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 126 E C 1.116 177.693 176.600 -0.038 0.000 0.992 126 E CA 1.347 57.726 56.400 -0.035 0.000 0.804 126 E CB 0.070 29.757 29.700 -0.021 0.000 0.741 126 E HN 0.621 nan 8.360 nan 0.000 0.458 127 D N -0.203 120.177 120.400 -0.033 0.000 2.347 127 D HA -0.039 4.601 4.640 -0.000 0.000 0.215 127 D C 1.869 178.144 176.300 -0.043 0.000 0.976 127 D CA 0.210 54.192 54.000 -0.030 0.000 0.884 127 D CB 0.348 41.138 40.800 -0.017 0.000 0.915 127 D HN 0.016 nan 8.370 nan 0.000 0.526 128 V N 0.752 120.629 119.914 -0.061 0.000 2.500 128 V HA -0.112 4.008 4.120 -0.000 0.000 0.243 128 V C 2.271 178.297 176.094 -0.114 0.000 1.039 128 V CA 0.885 63.133 62.300 -0.086 0.000 1.053 128 V CB -0.158 31.602 31.823 -0.105 0.000 0.695 128 V HN 0.078 nan 8.190 nan 0.000 0.463 129 K N 0.463 120.788 120.400 -0.124 0.000 2.089 129 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 129 K C -0.207 176.295 176.600 -0.164 0.000 1.048 129 K CA 2.138 58.322 56.287 -0.171 0.000 0.926 129 K CB -1.368 31.052 32.500 -0.133 0.000 0.714 129 K HN 0.456 nan 8.250 nan 0.000 0.448 130 P HA -0.077 nan 4.420 nan 0.000 0.226 130 P C 0.791 178.064 177.300 -0.045 0.000 1.153 130 P CA 0.996 64.059 63.100 -0.061 0.000 0.777 130 P CB 0.106 31.784 31.700 -0.036 0.000 0.794 131 L N -2.023 119.174 121.223 -0.044 0.000 2.585 131 L HA 0.135 4.474 4.340 -0.000 0.000 0.226 131 L C 0.901 177.832 176.870 0.101 0.000 1.113 131 L CA -0.218 54.635 54.840 0.021 0.000 0.876 131 L CB -0.334 41.739 42.059 0.024 0.000 1.072 131 L HN -0.064 nan 8.230 nan 0.000 0.468 132 L N 1.083 122.288 121.223 -0.030 0.000 2.456 132 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 132 L C -0.010 176.942 176.870 0.136 0.000 1.189 132 L CA 0.559 55.394 54.840 -0.009 0.000 0.846 132 L CB 0.593 42.284 42.059 -0.612 0.000 1.111 132 L HN 0.147 nan 8.230 nan 0.000 0.475 133 M N 3.497 123.245 119.600 0.247 0.000 2.336 133 M HA 0.347 4.826 4.480 -0.000 0.000 0.342 133 M C -0.296 176.181 176.300 0.295 0.000 1.128 133 M CA -0.823 54.541 55.300 0.105 0.000 1.016 133 M CB 1.711 34.101 32.600 -0.350 0.000 1.665 133 M HN 0.374 nan 8.290 nan 0.000 0.445 134 K N 1.642 122.153 120.400 0.185 0.000 2.436 134 K HA 0.172 4.492 4.320 -0.000 0.000 0.275 134 K C -0.114 176.476 176.600 -0.018 0.000 0.999 134 K CA 0.032 56.312 56.287 -0.012 0.000 0.980 134 K CB 0.548 32.984 32.500 -0.106 0.000 0.919 134 K HN 0.635 nan 8.250 nan 0.000 0.484 135 S N 2.075 117.751 115.700 -0.040 0.000 2.560 135 S HA 0.118 4.588 4.470 -0.000 0.000 0.284 135 S C 0.955 175.545 174.600 -0.017 0.000 1.327 135 S CA -0.400 57.794 58.200 -0.010 0.000 1.055 135 S CB 0.285 63.484 63.200 -0.001 0.000 0.868 135 S HN 0.298 nan 8.310 nan 0.000 0.506 158 F N 0.602 120.571 119.950 0.031 0.000 2.522 158 F HA 0.344 4.871 4.527 -0.001 0.000 0.324 158 F C 1.123 176.970 175.800 0.079 0.000 1.077 158 F CA -0.998 57.032 58.000 0.050 0.000 0.944 158 F CB 1.736 40.771 39.000 0.057 0.000 1.175 158 F HN 0.220 nan 8.300 nan 0.000 0.468 159 N N 2.794 121.679 118.700 0.309 0.000 2.483 159 N HA 0.057 4.796 4.740 -0.000 0.000 0.264 159 N C 0.079 175.800 175.510 0.350 0.000 1.197 159 N CA 0.253 53.478 53.050 0.293 0.000 0.927 159 N CB 0.798 39.419 38.487 0.223 0.000 1.065 159 N HN 0.595 nan 8.380 nan 0.000 0.461 160 M N 2.756 122.474 119.600 0.198 0.000 2.475 160 M HA 0.042 4.522 4.480 -0.000 0.000 0.283 160 M C -0.340 175.842 176.300 -0.196 0.000 1.165 160 M CA -0.129 55.176 55.300 0.008 0.000 0.976 160 M CB -0.867 31.714 32.600 -0.032 0.000 1.428 160 M HN 0.406 nan 8.290 nan 0.000 0.495 161 H N 0.689 119.664 119.070 -0.157 0.000 2.966 161 H HA 0.201 4.757 4.556 -0.000 0.000 0.217 161 H C 1.353 176.144 175.328 -0.895 0.000 1.906 161 H CA 0.101 55.701 56.048 -0.745 0.000 1.351 161 H CB -0.421 28.978 29.762 -0.604 0.000 1.722 161 H HN 0.258 nan 8.280 nan 0.000 0.562 162 L N -0.477 120.381 121.223 -0.609 0.000 2.313 162 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 162 L C 1.546 178.267 176.870 -0.248 0.000 1.119 162 L CA 0.537 55.025 54.840 -0.587 0.000 0.809 162 L CB -0.306 41.546 42.059 -0.345 0.000 0.933 162 L HN 0.696 nan 8.230 nan 0.000 0.449 163 W N -0.687 120.626 121.300 0.020 0.000 2.825 163 W HA 0.099 4.759 4.660 -0.001 0.000 0.243 163 W C 1.170 177.966 176.519 0.462 0.000 1.293 163 W CA -0.141 57.320 57.345 0.194 0.000 1.403 163 W CB -0.706 28.858 29.460 0.173 0.000 1.134 163 W HN -0.050 nan 8.180 nan 0.000 0.666 164 L N 1.272 122.512 121.223 0.027 0.000 2.592 164 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 164 L C 1.253 178.352 176.870 0.382 0.000 1.127 164 L CA 0.445 55.457 54.840 0.287 0.000 0.884 164 L CB -0.434 41.686 42.059 0.101 0.000 1.065 164 L HN -0.010 nan 8.230 nan 0.000 0.457 165 S N 0.618 116.455 115.700 0.229 0.000 2.411 165 S HA 0.297 4.767 4.470 -0.000 0.000 0.294 165 S C -1.519 173.240 174.600 0.265 0.000 1.115 165 S CA -1.425 56.894 58.200 0.198 0.000 1.071 165 S CB 0.793 64.012 63.200 0.031 0.000 0.967 165 S HN -0.062 nan 8.310 nan 0.000 0.488 166 P HA -0.076 nan 4.420 nan 0.000 0.218 166 P C 1.087 178.506 177.300 0.199 0.000 1.148 166 P CA 0.962 64.275 63.100 0.354 0.000 0.822 166 P CB 0.197 32.068 31.700 0.285 0.000 0.784 167 E N -0.513 119.745 120.200 0.096 0.000 2.152 167 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 167 E C 2.167 178.797 176.600 0.050 0.000 0.983 167 E CA 0.630 57.065 56.400 0.058 0.000 0.818 167 E CB -0.611 29.097 29.700 0.014 0.000 0.758 167 E HN 0.346 nan 8.360 nan 0.000 0.467 168 I N 1.145 121.736 120.570 0.035 0.000 2.315 168 I HA -0.233 3.936 4.170 -0.000 0.000 0.248 168 I C 2.434 178.565 176.117 0.022 0.000 1.117 168 I CA 0.928 62.224 61.300 -0.006 0.000 1.404 168 I CB -0.309 37.637 38.000 -0.090 0.000 1.071 168 I HN -0.015 nan 8.210 nan 0.000 0.419 169 A N 0.836 123.699 122.820 0.073 0.000 1.902 169 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 169 A C 2.454 180.105 177.584 0.112 0.000 1.181 169 A CA 1.700 53.744 52.037 0.012 0.000 0.623 169 A CB -0.655 18.267 19.000 -0.130 0.000 0.818 169 A HN 0.345 nan 8.150 nan 0.000 0.443 170 R N -0.342 120.271 120.500 0.188 0.000 2.080 170 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 170 R C 2.323 178.687 176.300 0.106 0.000 1.137 170 R CA 1.681 57.913 56.100 0.219 0.000 0.943 170 R CB -0.469 29.914 30.300 0.137 0.000 0.846 170 R HN 0.443 nan 8.270 nan 0.000 0.431 171 A N -0.074 122.776 122.820 0.049 0.000 1.933 171 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 171 A C 2.186 179.766 177.584 -0.006 0.000 1.175 171 A CA 2.055 54.100 52.037 0.014 0.000 0.628 171 A CB -0.838 18.158 19.000 -0.006 0.000 0.814 171 A HN 0.496 nan 8.150 nan 0.000 0.444 172 T N 0.309 114.848 114.554 -0.024 0.000 2.746 172 T HA -0.022 4.327 4.350 -0.000 0.000 0.267 172 T C 2.235 176.882 174.700 -0.087 0.000 1.039 172 T CA 1.597 63.662 62.100 -0.057 0.000 1.142 172 T CB -0.461 68.362 68.868 -0.075 0.000 0.866 172 T HN 0.603 nan 8.240 nan 0.000 0.444 173 A N 0.978 123.720 122.820 -0.130 0.000 1.902 173 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 173 A C 2.592 180.140 177.584 -0.060 0.000 1.181 173 A CA 1.330 53.234 52.037 -0.221 0.000 0.623 173 A CB -1.039 17.703 19.000 -0.430 0.000 0.818 173 A HN 0.350 nan 8.150 nan 0.000 0.443 174 V N -0.187 119.725 119.914 -0.003 0.000 2.343 174 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 174 V C 3.044 179.174 176.094 0.061 0.000 1.051 174 V CA 1.979 64.296 62.300 0.030 0.000 1.036 174 V CB -1.176 30.659 31.823 0.021 0.000 0.654 174 V HN 0.625 nan 8.190 nan 0.000 0.451 175 A N -0.190 122.643 122.820 0.023 0.000 1.898 175 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 175 A C 2.176 179.770 177.584 0.017 0.000 1.181 175 A CA 1.799 53.847 52.037 0.019 0.000 0.620 175 A CB -0.507 18.492 19.000 -0.001 0.000 0.819 175 A HN 0.495 nan 8.150 nan 0.000 0.442 176 I N -1.075 119.493 120.570 -0.003 0.000 2.179 176 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 176 I C 2.621 178.738 176.117 0.000 0.000 1.088 176 I CA 1.665 62.954 61.300 -0.019 0.000 1.357 176 I CB -0.570 37.395 38.000 -0.058 0.000 1.051 176 I HN 0.565 nan 8.210 nan 0.000 0.409 177 H N 1.334 120.371 119.070 -0.054 0.000 2.319 177 H HA -0.183 4.372 4.556 -0.000 0.000 0.297 177 H C 2.147 177.463 175.328 -0.020 0.000 1.097 177 H CA 2.208 58.235 56.048 -0.034 0.000 1.285 177 H CB -0.368 29.380 29.762 -0.023 0.000 1.368 177 H HN 0.346 nan 8.280 nan 0.000 0.495 178 G N 1.412 110.239 108.800 0.044 0.000 2.446 178 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 178 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 178 G C 1.866 176.723 174.900 -0.072 0.000 1.168 178 G CA 0.683 45.779 45.100 -0.007 0.000 0.771 178 G HN 0.322 nan 8.290 nan 0.000 0.551 179 K N 0.280 120.651 120.400 -0.049 0.000 2.057 179 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 179 K C 2.534 179.088 176.600 -0.075 0.000 1.049 179 K CA 0.548 56.805 56.287 -0.049 0.000 0.931 179 K CB -0.591 31.891 32.500 -0.030 0.000 0.714 179 K HN 0.344 nan 8.250 nan 0.000 0.440 180 L N 0.760 121.921 121.223 -0.103 0.000 2.093 180 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 180 L C 2.426 179.216 176.870 -0.133 0.000 1.085 180 L CA 0.552 55.329 54.840 -0.106 0.000 0.755 180 L CB -0.432 41.567 42.059 -0.100 0.000 0.904 180 L HN -0.117 nan 8.230 nan 0.000 0.435 181 V N -0.341 119.445 119.914 -0.214 0.000 2.407 181 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 181 V C 2.501 178.531 176.094 -0.106 0.000 1.055 181 V CA 1.498 63.680 62.300 -0.195 0.000 1.049 181 V CB -0.409 31.239 31.823 -0.293 0.000 0.662 181 V HN 0.423 nan 8.190 nan 0.000 0.455 182 E N 0.075 120.222 120.200 -0.088 0.000 2.106 182 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 182 E C 2.151 178.723 176.600 -0.045 0.000 0.984 182 E CA 1.049 57.417 56.400 -0.053 0.000 0.806 182 E CB -0.232 29.444 29.700 -0.041 0.000 0.750 182 E HN 0.520 nan 8.360 nan 0.000 0.458 183 L N -0.732 120.461 121.223 -0.050 0.000 2.240 183 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 183 L C 1.387 178.235 176.870 -0.038 0.000 1.106 183 L CA 0.644 55.460 54.840 -0.040 0.000 0.793 183 L CB 0.003 42.038 42.059 -0.040 0.000 0.927 183 L HN -0.017 nan 8.230 nan 0.000 0.446 184 M N -0.050 119.522 119.600 -0.047 0.000 2.952 184 M HA 0.209 4.688 4.480 -0.000 0.000 0.259 184 M C -1.842 174.433 176.300 -0.041 0.000 1.306 184 M CA -1.117 54.159 55.300 -0.040 0.000 0.626 184 M CB 1.372 33.947 32.600 -0.041 0.000 1.423 184 M HN -0.218 nan 8.290 nan 0.000 0.459 185 P HA -0.162 nan 4.420 nan 0.000 0.220 185 P C 0.805 178.092 177.300 -0.022 0.000 1.148 185 P CA 1.402 64.484 63.100 -0.031 0.000 0.803 185 P CB 0.154 31.840 31.700 -0.023 0.000 0.782 186 Q N -0.535 119.255 119.800 -0.017 0.000 2.436 186 Q HA 0.030 4.370 4.340 -0.000 0.000 0.209 186 Q C 1.435 177.430 176.000 -0.009 0.000 0.965 186 Q CA 0.817 56.614 55.803 -0.010 0.000 0.910 186 Q CB -0.234 28.498 28.738 -0.008 0.000 0.980 186 Q HN 0.225 nan 8.270 nan 0.000 0.491 187 S N 0.049 115.740 115.700 -0.015 0.000 2.572 187 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 187 S C 1.249 175.843 174.600 -0.011 0.000 0.963 187 S CA -0.334 57.860 58.200 -0.011 0.000 0.939 187 S CB 0.228 63.419 63.200 -0.016 0.000 0.804 187 S HN 0.284 nan 8.310 nan 0.000 0.480 188 R N 2.077 122.568 120.500 -0.014 0.000 2.091 188 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 188 R C 2.249 178.569 176.300 0.033 0.000 1.136 188 R CA 1.645 57.739 56.100 -0.010 0.000 0.959 188 R CB -0.472 29.824 30.300 -0.007 0.000 0.856 188 R HN 0.408 nan 8.270 nan 0.000 0.437 189 A N 1.253 124.092 122.820 0.031 0.000 1.883 189 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 189 A C 2.086 179.701 177.584 0.052 0.000 1.186 189 A CA 1.984 54.047 52.037 0.042 0.000 0.624 189 A CB -0.523 18.495 19.000 0.030 0.000 0.822 189 A HN 0.306 nan 8.150 nan 0.000 0.444 190 K N -0.041 120.384 120.400 0.041 0.000 2.026 190 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 190 K C 1.776 178.415 176.600 0.066 0.000 1.048 190 K CA 1.517 57.831 56.287 0.045 0.000 0.929 190 K CB -0.619 31.899 32.500 0.030 0.000 0.713 190 K HN 0.464 nan 8.250 nan 0.000 0.439 191 L N 0.565 121.827 121.223 0.065 0.000 2.046 191 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 191 L C 1.926 178.953 176.870 0.261 0.000 1.077 191 L CA 1.509 56.414 54.840 0.109 0.000 0.747 191 L CB -0.576 41.474 42.059 -0.015 0.000 0.896 191 L HN 0.220 nan 8.230 nan 0.000 0.432 192 D N 0.267 120.819 120.400 0.254 0.000 2.116 192 D HA -0.204 4.435 4.640 -0.000 0.000 0.193 192 D C 2.225 178.583 176.300 0.097 0.000 0.998 192 D CA 1.678 55.810 54.000 0.219 0.000 0.836 192 D CB -0.150 40.745 40.800 0.158 0.000 0.951 192 D HN 0.336 nan 8.370 nan 0.000 0.449 193 A N 0.830 123.703 122.820 0.088 0.000 1.933 193 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 193 A C 1.996 179.628 177.584 0.080 0.000 1.175 193 A CA 1.388 53.466 52.037 0.067 0.000 0.628 193 A CB -0.444 18.591 19.000 0.057 0.000 0.814 193 A HN 0.113 nan 8.150 nan 0.000 0.444 194 N N -0.178 118.580 118.700 0.097 0.000 2.120 194 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 194 N C 1.576 177.167 175.510 0.135 0.000 1.024 194 N CA 1.451 54.566 53.050 0.110 0.000 0.852 194 N CB -0.576 37.969 38.487 0.096 0.000 1.003 194 N HN 0.413 nan 8.380 nan 0.000 0.424 195 L N 1.889 123.177 121.223 0.110 0.000 2.046 195 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 195 L C 2.176 179.108 176.870 0.104 0.000 1.077 195 L CA 1.766 56.652 54.840 0.078 0.000 0.747 195 L CB -0.641 41.335 42.059 -0.139 0.000 0.896 195 L HN 0.086 nan 8.230 nan 0.000 0.432 196 K N -0.660 119.770 120.400 0.051 0.000 2.020 196 K HA -0.240 4.079 4.320 -0.000 0.000 0.212 196 K C 1.759 178.402 176.600 0.071 0.000 1.050 196 K CA 2.119 58.433 56.287 0.045 0.000 0.929 196 K CB -0.254 32.264 32.500 0.030 0.000 0.714 196 K HN 0.381 nan 8.250 nan 0.000 0.443 197 D N 0.005 120.462 120.400 0.094 0.000 2.117 197 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 197 D C 1.667 178.043 176.300 0.125 0.000 0.987 197 D CA 0.930 54.987 54.000 0.095 0.000 0.829 197 D CB -0.394 40.467 40.800 0.102 0.000 0.961 197 D HN 0.224 nan 8.370 nan 0.000 0.460 198 F N 1.982 121.959 119.950 0.045 0.000 2.069 198 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 198 F C 2.137 177.976 175.800 0.065 0.000 1.113 198 F CA 1.577 59.615 58.000 0.064 0.000 1.214 198 F CB -0.130 38.905 39.000 0.057 0.000 0.978 198 F HN -0.086 nan 8.300 nan 0.000 0.474 199 E N 0.162 120.377 120.200 0.024 0.000 2.110 199 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 199 E C 2.378 178.921 176.600 -0.094 0.000 0.988 199 E CA 0.948 57.304 56.400 -0.073 0.000 0.804 199 E CB -0.449 29.276 29.700 0.041 0.000 0.745 199 E HN 0.522 nan 8.360 nan 0.000 0.458 200 A N 1.278 124.073 122.820 -0.042 0.000 1.877 200 A HA -0.263 4.056 4.320 -0.000 0.000 0.216 200 A C 2.164 179.714 177.584 -0.057 0.000 1.186 200 A CA 1.718 53.735 52.037 -0.033 0.000 0.620 200 A CB -0.478 18.518 19.000 -0.005 0.000 0.822 200 A HN 0.110 nan 8.150 nan 0.000 0.443 201 Q N -0.729 119.025 119.800 -0.076 0.000 2.124 201 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 201 Q C 1.824 177.749 176.000 -0.124 0.000 0.977 201 Q CA 1.558 57.313 55.803 -0.079 0.000 0.850 201 Q CB -0.525 28.186 28.738 -0.046 0.000 0.901 201 Q HN 0.506 nan 8.270 nan 0.000 0.429 202 L N 0.074 121.145 121.223 -0.253 0.000 2.017 202 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 202 L C 2.073 178.901 176.870 -0.070 0.000 1.073 202 L CA 2.280 56.989 54.840 -0.219 0.000 0.745 202 L CB -1.214 40.601 42.059 -0.407 0.000 0.894 202 L HN 0.238 nan 8.230 nan 0.000 0.432 203 A N -0.951 121.829 122.820 -0.066 0.000 1.883 203 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 203 A C 2.486 180.064 177.584 -0.009 0.000 1.186 203 A CA 2.447 54.471 52.037 -0.022 0.000 0.624 203 A CB -1.181 17.805 19.000 -0.023 0.000 0.822 203 A HN 0.671 nan 8.150 nan 0.000 0.444 204 S N -1.256 114.431 115.700 -0.022 0.000 2.387 204 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 204 S C 1.845 176.435 174.600 -0.018 0.000 1.026 204 S CA 1.789 59.979 58.200 -0.017 0.000 0.972 204 S CB -1.132 62.056 63.200 -0.020 0.000 0.814 204 S HN 0.477 nan 8.310 nan 0.000 0.477 205 T N 2.408 116.950 114.554 -0.019 0.000 2.746 205 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 205 T C 1.716 176.412 174.700 -0.006 0.000 1.039 205 T CA 1.642 63.728 62.100 -0.023 0.000 1.142 205 T CB -0.393 68.466 68.868 -0.015 0.000 0.866 205 T HN 0.589 nan 8.240 nan 0.000 0.444 206 E N 0.549 120.790 120.200 0.069 0.000 2.077 206 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 206 E C 2.471 179.147 176.600 0.127 0.000 0.989 206 E CA 1.474 57.990 56.400 0.193 0.000 0.800 206 E CB -0.224 29.578 29.700 0.170 0.000 0.746 206 E HN 0.401 nan 8.360 nan 0.000 0.452 207 T N 1.174 115.756 114.554 0.047 0.000 2.674 207 T HA -0.200 4.149 4.350 -0.000 0.000 0.265 207 T C 1.891 176.577 174.700 -0.023 0.000 1.039 207 T CA 1.360 63.470 62.100 0.017 0.000 1.150 207 T CB -0.234 68.636 68.868 0.003 0.000 0.864 207 T HN 0.190 nan 8.240 nan 0.000 0.427 208 Q N 0.199 119.970 119.800 -0.048 0.000 2.020 208 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 208 Q C 2.613 178.529 176.000 -0.140 0.000 0.982 208 Q CA 1.291 57.049 55.803 -0.076 0.000 0.838 208 Q CB -0.474 28.221 28.738 -0.071 0.000 0.899 208 Q HN 0.310 nan 8.270 nan 0.000 0.423 209 V N 0.567 120.336 119.914 -0.242 0.000 2.343 209 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 209 V C 2.237 178.031 176.094 -0.500 0.000 1.051 209 V CA 1.977 63.984 62.300 -0.487 0.000 1.036 209 V CB -1.243 30.038 31.823 -0.904 0.000 0.654 209 V HN 0.576 nan 8.190 nan 0.000 0.451 210 G N -0.121 108.512 108.800 -0.279 0.000 2.446 210 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 210 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 210 G C 1.399 176.276 174.900 -0.037 0.000 1.168 210 G CA 1.323 46.433 45.100 0.017 0.000 0.771 210 G HN 0.618 nan 8.290 nan 0.000 0.551 211 N N -0.162 118.506 118.700 -0.052 0.000 2.270 211 N HA -0.004 4.735 4.740 -0.000 0.000 0.181 211 N C 2.043 177.520 175.510 -0.054 0.000 1.016 211 N CA 0.904 53.930 53.050 -0.041 0.000 0.870 211 N CB -0.048 38.419 38.487 -0.033 0.000 0.979 211 N HN 0.533 nan 8.380 nan 0.000 0.431 212 E N 0.861 121.008 120.200 -0.087 0.000 2.107 212 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 212 E C 1.560 178.117 176.600 -0.071 0.000 0.982 212 E CA 0.718 57.072 56.400 -0.077 0.000 0.809 212 E CB 0.155 29.797 29.700 -0.097 0.000 0.756 212 E HN 0.327 nan 8.360 nan 0.000 0.459 213 L N -0.075 121.086 121.223 -0.105 0.000 2.354 213 L HA 0.188 4.527 4.340 -0.000 0.000 0.212 213 L C 2.549 179.393 176.870 -0.043 0.000 1.091 213 L CA 0.449 55.237 54.840 -0.087 0.000 0.828 213 L CB -0.275 41.691 42.059 -0.154 0.000 0.973 213 L HN 0.177 nan 8.230 nan 0.000 0.461 214 A N 1.397 124.198 122.820 -0.031 0.000 1.927 214 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 214 A C -0.156 177.425 177.584 -0.005 0.000 1.185 214 A CA 1.802 53.832 52.037 -0.012 0.000 0.639 214 A CB -1.827 17.168 19.000 -0.008 0.000 0.820 214 A HN 0.292 nan 8.150 nan 0.000 0.451 215 P HA -0.038 nan 4.420 nan 0.000 0.231 215 P C 0.793 178.102 177.300 0.016 0.000 1.158 215 P CA 0.700 63.803 63.100 0.004 0.000 0.763 215 P CB -0.059 31.642 31.700 0.002 0.000 0.805 216 L N -1.729 119.505 121.223 0.018 0.000 2.607 216 L HA 0.151 4.490 4.340 -0.000 0.000 0.228 216 L C 1.169 178.074 176.870 0.058 0.000 1.123 216 L CA -0.246 54.620 54.840 0.043 0.000 0.890 216 L CB -0.325 41.761 42.059 0.045 0.000 1.103 216 L HN -0.100 nan 8.230 nan 0.000 0.468 217 K N 1.019 121.439 120.400 0.034 0.000 2.448 217 K HA 0.197 4.517 4.320 -0.000 0.000 0.278 217 K C 1.158 177.779 176.600 0.035 0.000 1.009 217 K CA 1.059 57.365 56.287 0.031 0.000 0.995 217 K CB 0.422 32.928 32.500 0.009 0.000 0.917 217 K HN 0.194 nan 8.250 nan 0.000 0.481 218 G N 3.242 112.064 108.800 0.035 0.000 2.234 218 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.235 218 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.235 218 G C -0.435 174.495 174.900 0.051 0.000 0.997 218 G CA 0.001 45.118 45.100 0.028 0.000 0.623 218 G HN 0.588 nan 8.290 nan 0.000 0.514 219 K N 1.510 121.966 120.400 0.093 0.000 2.285 219 K HA 0.505 4.824 4.320 -0.000 0.000 0.286 219 K C 0.913 177.632 176.600 0.198 0.000 1.072 219 K CA 0.184 56.552 56.287 0.136 0.000 0.913 219 K CB 1.253 33.848 32.500 0.158 0.000 1.067 219 K HN 0.311 nan 8.250 nan 0.000 0.479 220 G N 2.507 111.388 108.800 0.134 0.000 2.503 220 G HA2 0.385 4.345 3.960 -0.000 0.000 0.257 220 G HA3 0.385 4.345 3.960 -0.000 0.000 0.257 220 G C -0.902 174.141 174.900 0.239 0.000 1.214 220 G CA -0.183 44.960 45.100 0.071 0.000 0.839 220 G HN 0.653 nan 8.290 nan 0.000 0.559 221 Y N -1.480 118.901 120.300 0.134 0.000 2.677 221 Y HA 0.698 5.248 4.550 -0.001 0.000 0.334 221 Y C -1.731 174.301 175.900 0.220 0.000 1.196 221 Y CA -2.222 56.023 58.100 0.242 0.000 1.059 221 Y CB 1.029 39.722 38.460 0.388 0.000 1.315 221 Y HN 0.417 nan 8.280 nan 0.000 0.455 222 F N 1.857 122.053 119.950 0.411 0.000 2.480 222 F HA 0.700 5.226 4.527 -0.001 0.000 0.329 222 F C 0.171 176.365 175.800 0.656 0.000 1.091 222 F CA -1.011 57.233 58.000 0.407 0.000 0.972 222 F CB 2.186 41.385 39.000 0.332 0.000 1.150 222 F HN 0.598 nan 8.300 nan 0.000 0.467 223 V N 0.707 121.052 119.914 0.718 0.000 2.975 223 V HA 0.405 4.525 4.120 -0.000 0.000 0.318 223 V C 0.341 176.834 176.094 0.665 0.000 1.077 223 V CA -0.565 62.096 62.300 0.601 0.000 1.000 223 V CB 1.526 33.568 31.823 0.365 0.000 1.066 223 V HN 0.826 nan 8.190 nan 0.000 0.452 224 F N 1.927 122.086 119.950 0.349 0.000 2.074 224 F HA 0.114 4.641 4.527 -0.001 0.000 0.293 224 F C 1.190 177.200 175.800 0.350 0.000 1.116 224 F CA 1.770 59.898 58.000 0.214 0.000 1.212 224 F CB -0.151 38.883 39.000 0.057 0.000 0.998 224 F HN 0.908 nan 8.300 nan 0.000 0.471 225 H N -0.947 118.143 119.070 0.034 0.000 2.731 225 H HA 0.243 4.799 4.556 -0.000 0.000 0.368 225 H C -1.048 174.255 175.328 -0.040 0.000 1.168 225 H CA -0.824 55.126 56.048 -0.163 0.000 1.181 225 H CB 0.989 30.536 29.762 -0.358 0.000 1.743 225 H HN -0.032 nan 8.280 nan 0.000 0.547 226 D N 1.687 121.890 120.400 -0.328 0.000 2.600 226 D HA 0.256 4.895 4.640 -0.000 0.000 0.226 226 D C 0.438 176.324 176.300 -0.690 0.000 1.119 226 D CA 0.272 53.982 54.000 -0.484 0.000 1.051 226 D CB -0.580 39.741 40.800 -0.799 0.000 1.106 226 D HN 0.609 nan 8.370 nan 0.000 0.491 227 A N 1.999 124.229 122.820 -0.984 0.000 2.419 227 A HA 0.090 4.410 4.320 -0.000 0.000 0.233 227 A C 0.574 177.553 177.584 -1.008 0.000 1.217 227 A CA -0.105 50.987 52.037 -1.575 0.000 0.944 227 A CB 0.033 17.952 19.000 -1.801 0.000 1.025 227 A HN 0.417 nan 8.150 nan 0.000 0.524 228 Y N -1.016 119.170 120.300 -0.191 0.000 2.481 228 Y HA 0.259 4.809 4.550 -0.000 0.000 0.247 228 Y C 2.260 178.230 175.900 0.117 0.000 1.151 228 Y CA -0.151 57.965 58.100 0.026 0.000 1.238 228 Y CB -0.106 38.436 38.460 0.137 0.000 1.179 228 Y HN 0.265 nan 8.280 nan 0.000 0.524 229 G N -0.141 108.718 108.800 0.099 0.000 2.450 229 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 229 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 229 G C 1.169 176.042 174.900 -0.046 0.000 1.130 229 G CA 1.070 46.171 45.100 0.001 0.000 0.760 229 G HN 0.396 nan 8.290 nan 0.000 0.557 230 Y N -0.883 119.450 120.300 0.055 0.000 2.242 230 Y HA 0.053 4.602 4.550 -0.000 0.000 0.291 230 Y C 2.330 178.267 175.900 0.062 0.000 1.137 230 Y CA 1.066 59.187 58.100 0.035 0.000 1.181 230 Y CB -0.419 38.050 38.460 0.014 0.000 0.989 230 Y HN 0.234 nan 8.280 nan 0.000 0.527 231 F N 0.986 121.039 119.950 0.170 0.000 2.128 231 F HA -0.134 4.393 4.527 -0.001 0.000 0.295 231 F C 2.067 177.937 175.800 0.117 0.000 1.100 231 F CA 1.607 59.714 58.000 0.178 0.000 1.260 231 F CB -0.265 38.898 39.000 0.272 0.000 1.009 231 F HN -0.012 nan 8.300 nan 0.000 0.476 232 E N 0.230 120.608 120.200 0.297 0.000 2.085 232 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 232 E C 2.132 178.708 176.600 -0.039 0.000 0.994 232 E CA 1.500 57.965 56.400 0.108 0.000 0.801 232 E CB -0.253 29.544 29.700 0.162 0.000 0.743 232 E HN 0.392 nan 8.360 nan 0.000 0.453 233 K N 0.976 121.336 120.400 -0.066 0.000 2.025 233 K HA -0.258 4.061 4.320 -0.000 0.000 0.207 233 K C 2.318 178.792 176.600 -0.211 0.000 1.049 233 K CA 1.518 57.731 56.287 -0.123 0.000 0.933 233 K CB 0.029 32.453 32.500 -0.127 0.000 0.714 233 K HN -0.079 nan 8.250 nan 0.000 0.438 234 Q N -0.072 119.520 119.800 -0.346 0.000 2.096 234 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 234 Q C 0.923 176.481 176.000 -0.736 0.000 0.982 234 Q CA 1.878 57.297 55.803 -0.641 0.000 0.850 234 Q CB -0.048 28.081 28.738 -1.015 0.000 0.901 234 Q HN 0.375 nan 8.270 nan 0.000 0.422 235 F N -1.272 118.499 119.950 -0.299 0.000 2.653 235 F HA 0.430 4.956 4.527 -0.000 0.000 0.304 235 F C 1.322 176.992 175.800 -0.217 0.000 1.092 235 F CA 0.114 57.922 58.000 -0.321 0.000 1.279 235 F CB 0.595 39.261 39.000 -0.556 0.000 1.044 235 F HN 0.173 nan 8.300 nan 0.000 0.564 236 G N 1.300 110.066 108.800 -0.058 0.000 2.176 236 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 236 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 236 G C 0.239 175.126 174.900 -0.023 0.000 1.024 236 G CA -0.067 45.008 45.100 -0.042 0.000 0.755 236 G HN 0.305 nan 8.290 nan 0.000 0.507 237 L N 0.175 121.384 121.223 -0.024 0.000 2.464 237 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 237 L C 1.387 178.274 176.870 0.029 0.000 1.199 237 L CA 0.546 55.399 54.840 0.021 0.000 0.818 237 L CB 0.954 43.009 42.059 -0.008 0.000 1.102 237 L HN 0.368 nan 8.230 nan 0.000 0.473 238 T N -1.211 113.376 114.554 0.054 0.000 3.390 238 T HA 0.372 4.722 4.350 -0.000 0.000 0.351 238 T C -2.419 172.092 174.700 -0.315 0.000 1.759 238 T CA -1.736 60.318 62.100 -0.077 0.000 1.561 238 T CB 0.275 69.117 68.868 -0.042 0.000 1.011 238 T HN 0.230 nan 8.240 nan 0.000 0.689 239 P HA 0.231 nan 4.420 nan 0.000 0.271 239 P C 0.714 177.648 177.300 -0.610 0.000 1.218 239 P CA -0.552 61.975 63.100 -0.955 0.000 0.780 239 P CB 1.448 32.833 31.700 -0.525 0.000 0.901 240 L N 0.624 121.413 121.223 -0.724 0.000 2.375 240 L HA 0.280 4.619 4.340 -0.000 0.000 0.215 240 L C 1.411 177.721 176.870 -0.934 0.000 1.108 240 L CA 0.968 55.411 54.840 -0.660 0.000 0.830 240 L CB -0.350 41.382 42.059 -0.545 0.000 0.959 240 L HN 0.684 nan 8.230 nan 0.000 0.457 241 G N -1.273 106.829 108.800 -1.164 0.000 2.345 241 G HA2 0.151 4.111 3.960 -0.000 0.000 0.285 241 G HA3 0.151 4.111 3.960 -0.000 0.000 0.285 241 G C -1.700 172.866 174.900 -0.556 0.000 1.297 241 G CA -0.739 43.783 45.100 -0.964 0.000 0.875 241 G HN 0.153 nan 8.290 nan 0.000 0.506 242 H N -1.415 117.692 119.070 0.062 0.000 2.768 242 H HA 0.573 5.129 4.556 -0.000 0.000 0.371 242 H C 0.226 175.817 175.328 0.438 0.000 1.151 242 H CA -0.944 55.307 56.048 0.339 0.000 1.165 242 H CB 1.623 31.482 29.762 0.162 0.000 1.722 242 H HN 0.301 nan 8.280 nan 0.000 0.543 243 F N 1.390 121.543 119.950 0.338 0.000 2.146 243 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 243 F C 1.395 177.210 175.800 0.025 0.000 1.096 243 F CA 1.724 59.806 58.000 0.137 0.000 1.275 243 F CB 0.512 39.587 39.000 0.125 0.000 1.008 243 F HN 0.660 nan 8.300 nan 0.000 0.480 244 T N -4.509 110.126 114.554 0.136 0.000 2.883 244 T HA 0.455 4.805 4.350 -0.000 0.000 0.301 244 T C 0.326 175.023 174.700 -0.005 0.000 1.158 244 T CA -0.776 61.311 62.100 -0.021 0.000 1.007 244 T CB 1.828 70.486 68.868 -0.350 0.000 1.186 244 T HN -0.251 nan 8.240 nan 0.000 0.499 245 V N 0.688 120.576 119.914 -0.043 0.000 2.341 245 V HA 0.192 4.311 4.120 -0.000 0.000 0.240 245 V C 1.137 177.130 176.094 -0.170 0.000 1.035 245 V CA 0.970 63.184 62.300 -0.143 0.000 1.033 245 V CB -0.555 31.227 31.823 -0.070 0.000 0.678 245 V HN 0.957 nan 8.190 nan 0.000 0.464 246 N N 1.391 119.971 118.700 -0.201 0.000 2.437 246 N HA 0.207 4.947 4.740 -0.000 0.000 0.259 246 N C -1.979 173.301 175.510 -0.385 0.000 0.983 246 N CA -2.283 50.557 53.050 -0.350 0.000 0.937 246 N CB 1.997 40.385 38.487 -0.166 0.000 1.122 246 N HN 0.068 nan 8.380 nan 0.000 0.499 247 P HA -0.014 nan 4.420 nan 0.000 0.237 247 P C 0.272 177.337 177.300 -0.391 0.000 1.178 247 P CA 0.722 63.372 63.100 -0.750 0.000 0.766 247 P CB 0.573 31.450 31.700 -1.372 0.000 0.876 248 E N -0.067 120.051 120.200 -0.137 0.000 2.427 248 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 248 E C 0.909 177.537 176.600 0.046 0.000 1.028 248 E CA 0.305 56.749 56.400 0.072 0.000 0.864 248 E CB 0.035 29.814 29.700 0.131 0.000 0.813 248 E HN 0.446 nan 8.360 nan 0.000 0.514 249 I N 2.429 122.989 120.570 -0.018 0.000 2.339 249 I HA 0.080 4.249 4.170 -0.000 0.000 0.290 249 I C 0.423 176.554 176.117 0.022 0.000 0.994 249 I CA -0.732 60.574 61.300 0.011 0.000 1.191 249 I CB 1.174 39.174 38.000 -0.000 0.000 1.343 249 I HN -0.323 nan 8.210 nan 0.000 0.458 250 Q N 7.316 127.154 119.800 0.063 0.000 2.300 250 Q HA 0.200 4.540 4.340 -0.000 0.000 0.280 250 Q C -2.072 173.976 176.000 0.081 0.000 1.033 250 Q CA -1.324 54.535 55.803 0.094 0.000 0.903 250 Q CB 0.403 29.198 28.738 0.096 0.000 1.195 250 Q HN 0.367 nan 8.270 nan 0.000 0.386 251 P HA 0.116 nan 4.420 nan 0.000 0.275 251 P C 0.028 177.374 177.300 0.078 0.000 1.227 251 P CA -0.264 62.891 63.100 0.092 0.000 0.781 251 P CB 0.631 32.416 31.700 0.142 0.000 0.906 252 G N 1.070 109.900 108.800 0.050 0.000 2.636 252 G HA2 0.280 4.240 3.960 -0.000 0.000 0.246 252 G HA3 0.280 4.240 3.960 -0.000 0.000 0.246 252 G C 1.216 176.141 174.900 0.041 0.000 1.216 252 G CA 0.013 45.138 45.100 0.042 0.000 0.854 252 G HN 0.533 nan 8.290 nan 0.000 0.572 253 A N 0.220 123.062 122.820 0.038 0.000 1.917 253 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 253 A C 2.297 179.904 177.584 0.039 0.000 1.182 253 A CA 2.398 54.458 52.037 0.039 0.000 0.633 253 A CB -0.555 18.461 19.000 0.027 0.000 0.819 253 A HN 0.638 nan 8.150 nan 0.000 0.448 254 Q N -0.421 119.395 119.800 0.026 0.000 2.050 254 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 254 Q C 2.189 178.208 176.000 0.033 0.000 0.980 254 Q CA 2.122 57.944 55.803 0.031 0.000 0.840 254 Q CB -0.307 28.437 28.738 0.010 0.000 0.898 254 Q HN 0.524 nan 8.270 nan 0.000 0.424 255 R N -0.030 120.471 120.500 0.002 0.000 2.103 255 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 255 R C 2.051 178.286 176.300 -0.109 0.000 1.142 255 R CA 1.731 57.805 56.100 -0.044 0.000 0.960 255 R CB -0.818 29.463 30.300 -0.031 0.000 0.858 255 R HN 0.444 nan 8.270 nan 0.000 0.439 256 L N -0.568 120.616 121.223 -0.065 0.000 2.083 256 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 256 L C 2.698 179.505 176.870 -0.105 0.000 1.083 256 L CA 1.774 56.553 54.840 -0.102 0.000 0.752 256 L CB -0.814 41.253 42.059 0.013 0.000 0.899 256 L HN 0.434 nan 8.230 nan 0.000 0.433 257 H N 1.111 120.121 119.070 -0.100 0.000 2.357 257 H HA -0.189 4.367 4.556 -0.001 0.000 0.301 257 H C 2.115 177.373 175.328 -0.117 0.000 1.082 257 H CA 1.983 57.977 56.048 -0.088 0.000 1.342 257 H CB 0.234 29.963 29.762 -0.055 0.000 1.389 257 H HN 0.578 nan 8.280 nan 0.000 0.511 258 E N 0.463 120.589 120.200 -0.123 0.000 2.106 258 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 258 E C 2.381 178.804 176.600 -0.294 0.000 0.984 258 E CA 1.197 57.491 56.400 -0.177 0.000 0.806 258 E CB -0.411 29.252 29.700 -0.062 0.000 0.750 258 E HN 0.483 nan 8.360 nan 0.000 0.458 259 I N 1.185 121.505 120.570 -0.417 0.000 2.179 259 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 259 I C 3.053 178.846 176.117 -0.539 0.000 1.088 259 I CA 1.520 62.387 61.300 -0.722 0.000 1.357 259 I CB -0.367 36.943 38.000 -1.150 0.000 1.051 259 I HN 0.103 nan 8.210 nan 0.000 0.409 260 R N 0.517 120.775 120.500 -0.403 0.000 2.083 260 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 260 R C 2.313 178.453 176.300 -0.267 0.000 1.137 260 R CA 2.218 58.146 56.100 -0.286 0.000 0.951 260 R CB -0.374 29.797 30.300 -0.214 0.000 0.851 260 R HN 0.287 nan 8.270 nan 0.000 0.434 261 T N 1.508 115.845 114.554 -0.363 0.000 2.635 261 T HA -0.265 4.084 4.350 -0.000 0.000 0.267 261 T C 1.734 176.343 174.700 -0.152 0.000 1.040 261 T CA 2.048 63.983 62.100 -0.275 0.000 1.156 261 T CB -0.291 68.380 68.868 -0.328 0.000 0.863 261 T HN 0.596 nan 8.240 nan 0.000 0.430 262 Q N 0.764 120.481 119.800 -0.139 0.000 2.297 262 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 262 Q C 2.250 178.258 176.000 0.014 0.000 0.962 262 Q CA 0.855 56.637 55.803 -0.036 0.000 0.879 262 Q CB -0.628 28.126 28.738 0.027 0.000 0.947 262 Q HN 0.418 nan 8.270 nan 0.000 0.462 263 L N 0.549 121.750 121.223 -0.037 0.000 2.042 263 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 263 L C 2.343 179.216 176.870 0.005 0.000 1.076 263 L CA 1.012 55.859 54.840 0.013 0.000 0.749 263 L CB -0.338 41.695 42.059 -0.044 0.000 0.893 263 L HN 0.176 nan 8.230 nan 0.000 0.432 264 V N -0.673 119.222 119.914 -0.032 0.000 2.346 264 V HA -0.200 3.919 4.120 -0.000 0.000 0.244 264 V C 2.265 178.351 176.094 -0.013 0.000 1.037 264 V CA 1.489 63.775 62.300 -0.023 0.000 1.029 264 V CB -0.384 31.415 31.823 -0.040 0.000 0.663 264 V HN 0.399 nan 8.190 nan 0.000 0.454 265 E N -0.075 120.113 120.200 -0.019 0.000 2.110 265 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 265 E C 2.101 178.702 176.600 0.001 0.000 0.988 265 E CA 1.155 57.548 56.400 -0.011 0.000 0.804 265 E CB -0.046 29.644 29.700 -0.017 0.000 0.745 265 E HN 0.640 nan 8.360 nan 0.000 0.458 266 Q N -0.015 119.792 119.800 0.012 0.000 2.319 266 Q HA 0.067 4.406 4.340 -0.000 0.000 0.202 266 Q C -0.559 175.457 176.000 0.026 0.000 0.896 266 Q CA -0.018 55.796 55.803 0.018 0.000 0.942 266 Q CB 0.378 29.131 28.738 0.025 0.000 1.083 266 Q HN 0.072 nan 8.270 nan 0.000 0.510 267 K N -0.016 120.400 120.400 0.026 0.000 3.244 267 K HA -0.186 4.133 4.320 -0.000 0.000 0.270 267 K C -0.446 176.184 176.600 0.049 0.000 1.016 267 K CA 0.201 56.506 56.287 0.029 0.000 0.754 267 K CB -1.893 30.620 32.500 0.022 0.000 1.326 267 K HN 0.302 nan 8.250 nan 0.000 0.465 268 A N 0.372 123.234 122.820 0.070 0.000 2.445 268 A HA 0.219 4.538 4.320 -0.000 0.000 0.242 268 A C 1.442 179.085 177.584 0.099 0.000 1.075 268 A CA 0.462 52.565 52.037 0.109 0.000 0.777 268 A CB 0.405 19.506 19.000 0.167 0.000 1.013 268 A HN 0.340 nan 8.150 nan 0.000 0.493 269 T N 0.258 114.888 114.554 0.126 0.000 2.939 269 T HA 0.097 4.447 4.350 -0.000 0.000 0.254 269 T C 0.330 175.057 174.700 0.046 0.000 1.041 269 T CA 1.002 63.154 62.100 0.088 0.000 1.142 269 T CB -0.178 68.754 68.868 0.108 0.000 0.874 269 T HN 0.709 nan 8.240 nan 0.000 0.452 270 c N 1.404 120.048 118.600 0.073 0.000 3.090 270 c HA 0.812 5.382 4.570 -0.000 0.000 0.305 270 c C -0.600 173.478 174.090 -0.021 0.000 1.292 270 c CA -1.329 54.928 56.329 -0.119 0.000 1.482 270 c CB 1.725 43.974 42.510 -0.436 0.000 1.897 270 c HN 0.403 nan 8.230 nan 0.000 0.469 271 V N -0.427 119.394 119.914 -0.154 0.000 2.769 271 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 271 V C -1.256 174.677 176.094 -0.267 0.000 1.061 271 V CA -0.592 61.733 62.300 0.041 0.000 0.931 271 V CB 1.691 33.655 31.823 0.235 0.000 1.010 271 V HN 0.682 nan 8.190 nan 0.000 0.433 272 F N 1.923 121.960 119.950 0.145 0.000 2.493 272 F HA 0.857 5.384 4.527 -0.000 0.000 0.329 272 F C 0.732 176.530 175.800 -0.003 0.000 1.126 272 F CA -0.192 57.813 58.000 0.007 0.000 0.937 272 F CB 1.889 40.825 39.000 -0.108 0.000 1.146 272 F HN 0.939 nan 8.300 nan 0.000 0.442 273 A N 2.831 125.711 122.820 0.101 0.000 2.249 273 A HA 0.729 5.048 4.320 -0.000 0.000 0.281 273 A C -0.520 177.136 177.584 0.120 0.000 1.127 273 A CA -0.399 51.637 52.037 -0.001 0.000 0.833 273 A CB 0.521 19.473 19.000 -0.080 0.000 1.140 273 A HN 0.797 nan 8.150 nan 0.000 0.502 274 E N -0.539 119.729 120.200 0.113 0.000 2.340 274 E HA 0.350 4.699 4.350 -0.000 0.000 0.273 274 E C -2.166 174.534 176.600 0.166 0.000 0.891 274 E CA -1.723 54.824 56.400 0.245 0.000 0.757 274 E CB 2.180 32.185 29.700 0.509 0.000 1.231 274 E HN 0.384 nan 8.360 nan 0.000 0.439 275 P HA -0.119 nan 4.420 nan 0.000 0.226 275 P C 0.607 177.903 177.300 -0.006 0.000 1.153 275 P CA 0.975 64.109 63.100 0.056 0.000 0.777 275 P CB 0.417 32.151 31.700 0.056 0.000 0.794 276 Q N -1.299 118.493 119.800 -0.013 0.000 2.435 276 Q HA 0.123 4.463 4.340 -0.000 0.000 0.207 276 Q C -0.023 175.547 176.000 -0.716 0.000 0.956 276 Q CA 0.749 56.360 55.803 -0.320 0.000 0.917 276 Q CB -0.297 28.236 28.738 -0.342 0.000 0.997 276 Q HN 0.277 nan 8.270 nan 0.000 0.497 277 F N -0.388 119.565 119.950 0.006 0.000 2.556 277 F HA 0.418 4.944 4.527 -0.001 0.000 0.314 277 F C -0.002 175.699 175.800 -0.166 0.000 1.106 277 F CA -1.302 56.655 58.000 -0.071 0.000 0.911 277 F CB 1.351 40.293 39.000 -0.097 0.000 1.190 277 F HN -0.357 nan 8.300 nan 0.000 0.448 278 R N 3.390 123.909 120.500 0.032 0.000 2.502 278 R HA 0.070 4.409 4.340 -0.000 0.000 0.292 278 R C -1.605 174.615 176.300 -0.133 0.000 0.998 278 R CA -0.825 55.253 56.100 -0.036 0.000 1.056 278 R CB 0.216 30.514 30.300 -0.002 0.000 0.939 278 R HN 0.364 nan 8.270 nan 0.000 0.411 279 P HA -0.020 nan 4.420 nan 0.000 0.245 279 P C 0.702 177.911 177.300 -0.151 0.000 1.212 279 P CA 0.486 63.467 63.100 -0.198 0.000 0.774 279 P CB 0.304 31.927 31.700 -0.129 0.000 0.999 280 A N 0.719 123.486 122.820 -0.088 0.000 1.927 280 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 280 A C 2.368 179.941 177.584 -0.018 0.000 1.185 280 A CA 2.177 54.191 52.037 -0.038 0.000 0.639 280 A CB -1.639 17.355 19.000 -0.009 0.000 0.820 280 A HN 0.180 nan 8.150 nan 0.000 0.451 281 V N -0.445 119.456 119.914 -0.023 0.000 2.427 281 V HA -0.169 3.950 4.120 -0.000 0.000 0.248 281 V C 2.416 178.563 176.094 0.088 0.000 1.051 281 V CA 2.247 64.589 62.300 0.071 0.000 1.048 281 V CB -0.316 31.600 31.823 0.155 0.000 0.666 281 V HN 0.344 nan 8.190 nan 0.000 0.456 282 V N 0.173 120.008 119.914 -0.133 0.000 2.307 282 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 282 V C 2.427 178.528 176.094 0.011 0.000 1.045 282 V CA 2.444 64.627 62.300 -0.196 0.000 1.024 282 V CB -0.797 30.782 31.823 -0.407 0.000 0.651 282 V HN 0.630 nan 8.190 nan 0.000 0.449 283 E N 0.868 121.053 120.200 -0.025 0.000 2.085 283 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 283 E C 2.365 178.986 176.600 0.034 0.000 0.994 283 E CA 1.728 58.128 56.400 0.001 0.000 0.801 283 E CB -0.286 29.404 29.700 -0.016 0.000 0.743 283 E HN 0.755 nan 8.360 nan 0.000 0.453 284 S N 0.327 116.058 115.700 0.052 0.000 2.383 284 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 284 S C 2.173 176.818 174.600 0.075 0.000 1.026 284 S CA 1.003 59.240 58.200 0.061 0.000 0.981 284 S CB -0.372 62.868 63.200 0.068 0.000 0.818 284 S HN 0.066 nan 8.310 nan 0.000 0.472 285 V N 2.315 122.305 119.914 0.127 0.000 2.453 285 V HA 0.020 4.140 4.120 -0.000 0.000 0.247 285 V C 3.125 179.253 176.094 0.056 0.000 1.048 285 V CA 1.433 63.792 62.300 0.099 0.000 1.049 285 V CB -1.377 30.548 31.823 0.170 0.000 0.672 285 V HN 0.661 nan 8.190 nan 0.000 0.457 286 A N -0.225 122.643 122.820 0.079 0.000 1.969 286 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 286 A C 1.660 179.255 177.584 0.018 0.000 1.169 286 A CA 0.556 52.618 52.037 0.042 0.000 0.635 286 A CB -0.406 18.615 19.000 0.035 0.000 0.810 286 A HN 0.477 nan 8.150 nan 0.000 0.445 287 R N -0.522 119.990 120.500 0.020 0.000 2.538 287 R HA 0.241 4.581 4.340 -0.000 0.000 0.282 287 R C 1.173 177.477 176.300 0.007 0.000 1.009 287 R CA 1.018 57.125 56.100 0.012 0.000 1.063 287 R CB -0.174 30.136 30.300 0.016 0.000 0.945 287 R HN 0.816 nan 8.270 nan 0.000 0.414 288 G N 2.363 111.165 108.800 0.004 0.000 2.148 288 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 288 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 288 G C 0.070 174.969 174.900 -0.003 0.000 0.981 288 G CA 0.664 45.765 45.100 0.001 0.000 0.670 288 G HN 0.839 nan 8.290 nan 0.000 0.528 289 T N -3.187 111.365 114.554 -0.004 0.000 2.910 289 T HA 0.723 5.073 4.350 -0.000 0.000 0.287 289 T C 1.240 175.939 174.700 -0.002 0.000 1.050 289 T CA 0.710 62.807 62.100 -0.006 0.000 1.011 289 T CB 1.601 70.463 68.868 -0.009 0.000 1.195 289 T HN 1.033 nan 8.240 nan 0.000 0.540 290 S N -0.400 115.299 115.700 -0.001 0.000 2.577 290 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 290 S C 0.670 175.270 174.600 -0.000 0.000 0.962 290 S CA -0.477 57.723 58.200 -0.000 0.000 0.921 290 S CB -0.387 62.814 63.200 0.002 0.000 0.789 290 S HN 0.721 nan 8.310 nan 0.000 0.497 291 V N 2.821 122.736 119.914 0.002 0.000 2.763 291 V HA 0.201 4.321 4.120 -0.000 0.000 0.306 291 V C 0.389 176.469 176.094 -0.023 0.000 1.059 291 V CA -0.163 62.138 62.300 0.001 0.000 1.138 291 V CB 0.450 32.284 31.823 0.018 0.000 0.940 291 V HN 0.502 nan 8.190 nan 0.000 0.489 292 R N 5.660 126.132 120.500 -0.047 0.000 2.500 292 R HA 0.517 4.857 4.340 -0.000 0.000 0.275 292 R C -0.539 175.676 176.300 -0.142 0.000 1.051 292 R CA -0.494 55.557 56.100 -0.081 0.000 1.088 292 R CB 1.080 31.330 30.300 -0.083 0.000 1.063 292 R HN 0.656 nan 8.270 nan 0.000 0.511 293 M N 1.280 120.799 119.600 -0.134 0.000 2.149 293 M HA 0.342 4.822 4.480 -0.000 0.000 0.342 293 M C 0.230 176.415 176.300 -0.192 0.000 1.068 293 M CA -0.400 54.799 55.300 -0.169 0.000 0.991 293 M CB 2.157 34.702 32.600 -0.093 0.000 1.596 293 M HN 0.764 nan 8.290 nan 0.000 0.439 294 G N 1.466 110.078 108.800 -0.312 0.000 3.108 294 G HA2 0.841 4.801 3.960 -0.000 0.000 0.268 294 G HA3 0.841 4.801 3.960 -0.000 0.000 0.268 294 G C -1.298 173.649 174.900 0.079 0.000 1.361 294 G CA -0.405 44.607 45.100 -0.147 0.000 1.047 294 G HN 0.517 nan 8.290 nan 0.000 0.540 295 T N 0.264 114.950 114.554 0.220 0.000 2.971 295 T HA 0.550 4.899 4.350 -0.000 0.000 0.304 295 T C -0.752 173.985 174.700 0.063 0.000 1.038 295 T CA -0.215 61.978 62.100 0.155 0.000 1.007 295 T CB 1.336 70.245 68.868 0.068 0.000 1.055 295 T HN 0.357 nan 8.240 nan 0.000 0.451 296 L N 2.492 123.698 121.223 -0.029 0.000 2.346 296 L HA 0.638 4.977 4.340 -0.000 0.000 0.276 296 L C -0.702 176.217 176.870 0.082 0.000 1.006 296 L CA -0.956 53.758 54.840 -0.211 0.000 0.817 296 L CB 1.848 43.502 42.059 -0.675 0.000 1.272 296 L HN 0.523 nan 8.230 nan 0.000 0.421 297 D N 4.022 124.503 120.400 0.134 0.000 2.462 297 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 297 D C -1.881 174.669 176.300 0.417 0.000 1.122 297 D CA -1.901 52.261 54.000 0.271 0.000 0.864 297 D CB 2.033 42.964 40.800 0.218 0.000 1.098 297 D HN 0.170 nan 8.370 nan 0.000 0.541 298 P HA 0.041 nan 4.420 nan 0.000 0.241 298 P C 0.944 178.648 177.300 0.674 0.000 1.191 298 P CA 0.316 63.754 63.100 0.563 0.000 0.771 298 P CB 0.528 32.419 31.700 0.318 0.000 0.929 299 L N -1.890 119.567 121.223 0.389 0.000 2.766 299 L HA 0.389 4.729 4.340 -0.000 0.000 0.242 299 L C 1.190 178.026 176.870 -0.056 0.000 1.136 299 L CA 0.269 55.145 54.840 0.060 0.000 0.933 299 L CB -0.495 41.555 42.059 -0.014 0.000 1.241 299 L HN -0.019 nan 8.230 nan 0.000 0.522 300 G N 0.901 109.838 108.800 0.228 0.000 2.323 300 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 300 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 300 G C 0.764 175.821 174.900 0.262 0.000 1.040 300 G CA 0.678 45.987 45.100 0.348 0.000 0.942 300 G HN 0.306 nan 8.290 nan 0.000 0.506 301 T N 0.566 115.212 114.554 0.152 0.000 2.803 301 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 301 T C 2.287 177.050 174.700 0.106 0.000 1.052 301 T CA 1.577 63.729 62.100 0.088 0.000 1.136 301 T CB -0.236 68.661 68.868 0.048 0.000 0.864 301 T HN 0.840 nan 8.240 nan 0.000 0.467 302 N N 1.221 119.989 118.700 0.114 0.000 2.463 302 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 302 N C 0.516 176.078 175.510 0.086 0.000 1.078 302 N CA 0.152 53.252 53.050 0.083 0.000 0.902 302 N CB -0.214 38.312 38.487 0.065 0.000 0.970 302 N HN 0.384 nan 8.380 nan 0.000 0.451 303 I N 1.482 122.129 120.570 0.130 0.000 2.441 303 I HA 0.085 4.255 4.170 -0.000 0.000 0.287 303 I C 0.475 176.666 176.117 0.122 0.000 1.049 303 I CA -0.411 60.916 61.300 0.044 0.000 1.381 303 I CB 0.823 38.732 38.000 -0.151 0.000 1.409 303 I HN -0.181 nan 8.210 nan 0.000 0.523 304 K N 6.014 126.443 120.400 0.048 0.000 2.144 304 K HA 0.442 4.762 4.320 -0.000 0.000 0.270 304 K C -0.494 176.188 176.600 0.137 0.000 1.005 304 K CA -0.711 55.637 56.287 0.101 0.000 0.932 304 K CB 1.050 33.581 32.500 0.050 0.000 1.021 304 K HN 0.429 nan 8.250 nan 0.000 0.462 305 L N 1.449 122.807 121.223 0.225 0.000 2.529 305 L HA 0.090 4.430 4.340 -0.000 0.000 0.287 305 L C 0.908 177.855 176.870 0.128 0.000 1.241 305 L CA 0.646 55.632 54.840 0.244 0.000 0.857 305 L CB 0.042 42.199 42.059 0.164 0.000 1.113 305 L HN 0.929 nan 8.230 nan 0.000 0.504 306 G N 1.337 110.217 108.800 0.133 0.000 2.337 306 G HA2 0.011 3.971 3.960 -0.000 0.000 0.298 306 G HA3 0.011 3.971 3.960 -0.000 0.000 0.298 306 G C -0.216 174.747 174.900 0.105 0.000 1.335 306 G CA -0.201 44.953 45.100 0.089 0.000 0.875 306 G HN 0.543 nan 8.290 nan 0.000 0.579 307 K N -1.042 119.414 120.400 0.093 0.000 2.074 307 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 307 K C 2.174 178.871 176.600 0.161 0.000 1.048 307 K CA 2.601 58.960 56.287 0.120 0.000 0.926 307 K CB -0.251 32.306 32.500 0.095 0.000 0.713 307 K HN 0.635 nan 8.250 nan 0.000 0.444 308 T N -1.977 112.644 114.554 0.112 0.000 3.145 308 T HA 0.088 4.437 4.350 -0.000 0.000 0.255 308 T C 1.455 176.197 174.700 0.071 0.000 1.039 308 T CA 0.267 62.432 62.100 0.109 0.000 0.928 308 T CB 0.384 69.286 68.868 0.057 0.000 1.029 308 T HN 0.226 nan 8.240 nan 0.000 0.554 309 S N 0.549 116.273 115.700 0.041 0.000 2.382 309 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 309 S C 1.743 176.223 174.600 -0.200 0.000 1.027 309 S CA 0.521 58.592 58.200 -0.216 0.000 0.991 309 S CB -0.958 62.046 63.200 -0.327 0.000 0.823 309 S HN 0.556 nan 8.310 nan 0.000 0.469 310 Y N 2.386 122.756 120.300 0.116 0.000 2.200 310 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 310 Y C 2.720 178.804 175.900 0.307 0.000 1.137 310 Y CA 1.279 59.608 58.100 0.382 0.000 1.163 310 Y CB -0.755 38.065 38.460 0.600 0.000 0.988 310 Y HN 0.279 nan 8.280 nan 0.000 0.518 311 S N 0.168 115.983 115.700 0.192 0.000 2.370 311 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 311 S C 1.807 176.382 174.600 -0.042 0.000 1.033 311 S CA 1.670 59.888 58.200 0.030 0.000 1.011 311 S CB -0.302 62.924 63.200 0.043 0.000 0.852 311 S HN 0.575 nan 8.310 nan 0.000 0.457 312 E N -0.088 120.088 120.200 -0.039 0.000 2.118 312 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 312 E C 1.782 178.352 176.600 -0.049 0.000 0.992 312 E CA 1.214 57.575 56.400 -0.065 0.000 0.804 312 E CB -0.216 29.424 29.700 -0.101 0.000 0.741 312 E HN 0.554 nan 8.360 nan 0.000 0.458 313 F N 1.479 121.289 119.950 -0.233 0.000 2.102 313 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 313 F C 1.833 177.571 175.800 -0.104 0.000 1.105 313 F CA 1.319 59.232 58.000 -0.144 0.000 1.239 313 F CB -0.362 38.617 39.000 -0.035 0.000 0.991 313 F HN -0.090 nan 8.300 nan 0.000 0.474 314 L N -0.499 120.452 121.223 -0.452 0.000 2.046 314 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 314 L C 2.546 179.301 176.870 -0.191 0.000 1.077 314 L CA 1.534 56.151 54.840 -0.371 0.000 0.747 314 L CB -1.052 40.916 42.059 -0.152 0.000 0.896 314 L HN 0.131 nan 8.230 nan 0.000 0.432 315 S N -0.737 114.874 115.700 -0.148 0.000 2.368 315 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 315 S C 1.885 176.428 174.600 -0.094 0.000 1.030 315 S CA 1.413 59.550 58.200 -0.105 0.000 0.999 315 S CB -0.190 62.962 63.200 -0.079 0.000 0.844 315 S HN 0.441 nan 8.310 nan 0.000 0.459 316 Q N 0.512 120.252 119.800 -0.100 0.000 2.050 316 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 316 Q C 2.200 178.129 176.000 -0.118 0.000 0.980 316 Q CA 1.244 57.005 55.803 -0.070 0.000 0.840 316 Q CB -0.280 28.455 28.738 -0.005 0.000 0.898 316 Q HN 0.390 nan 8.270 nan 0.000 0.424 317 L N 0.787 121.863 121.223 -0.247 0.000 2.012 317 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 317 L C 2.312 179.092 176.870 -0.149 0.000 1.073 317 L CA 2.264 56.892 54.840 -0.354 0.000 0.748 317 L CB -0.923 40.681 42.059 -0.759 0.000 0.891 317 L HN 0.341 nan 8.230 nan 0.000 0.431 318 A N -0.580 122.237 122.820 -0.004 0.000 1.883 318 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 318 A C 2.084 179.704 177.584 0.060 0.000 1.186 318 A CA 2.027 54.145 52.037 0.134 0.000 0.624 318 A CB -0.812 18.195 19.000 0.012 0.000 0.822 318 A HN 0.603 nan 8.150 nan 0.000 0.444 319 N N -0.162 118.534 118.700 -0.006 0.000 2.223 319 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 319 N C 1.882 177.393 175.510 0.002 0.000 1.016 319 N CA 1.488 54.536 53.050 -0.004 0.000 0.863 319 N CB -0.460 38.016 38.487 -0.018 0.000 0.983 319 N HN 0.684 nan 8.380 nan 0.000 0.429 320 Q N -0.513 119.258 119.800 -0.048 0.000 2.050 320 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 320 Q C 1.636 177.594 176.000 -0.070 0.000 0.980 320 Q CA 1.262 57.012 55.803 -0.089 0.000 0.840 320 Q CB -0.225 28.389 28.738 -0.208 0.000 0.898 320 Q HN 0.434 nan 8.270 nan 0.000 0.424 321 Y N 0.333 120.522 120.300 -0.186 0.000 2.097 321 Y HA -0.265 4.285 4.550 -0.001 0.000 0.282 321 Y C 2.472 178.383 175.900 0.018 0.000 1.152 321 Y CA 1.360 59.345 58.100 -0.191 0.000 1.136 321 Y CB -0.656 37.649 38.460 -0.258 0.000 0.975 321 Y HN 0.148 nan 8.280 nan 0.000 0.498 322 A N -1.134 121.785 122.820 0.165 0.000 1.902 322 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 322 A C 2.483 180.117 177.584 0.082 0.000 1.181 322 A CA 1.891 53.986 52.037 0.097 0.000 0.623 322 A CB -1.280 17.749 19.000 0.049 0.000 0.818 322 A HN 0.419 nan 8.150 nan 0.000 0.443 323 S N -1.357 114.387 115.700 0.074 0.000 2.372 323 S HA -0.261 4.209 4.470 -0.000 0.000 0.227 323 S C 2.062 176.695 174.600 0.054 0.000 1.044 323 S CA 1.924 60.156 58.200 0.053 0.000 1.050 323 S CB -0.856 62.372 63.200 0.046 0.000 0.901 323 S HN 0.741 nan 8.310 nan 0.000 0.447 324 c N 0.267 118.922 118.600 0.091 0.000 2.505 324 c HA 0.339 4.909 4.570 -0.000 0.000 0.279 324 c C 2.472 176.583 174.090 0.036 0.000 1.316 324 c CA 0.318 56.660 56.329 0.023 0.000 1.720 324 c CB -1.466 40.986 42.510 -0.097 0.000 2.050 324 c HN 0.676 nan 8.230 nan 0.000 0.493 325 L N 0.715 122.006 121.223 0.112 0.000 2.179 325 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 325 L C 2.607 179.522 176.870 0.074 0.000 1.096 325 L CA 1.218 56.124 54.840 0.110 0.000 0.779 325 L CB -0.674 41.481 42.059 0.160 0.000 0.922 325 L HN 0.353 nan 8.230 nan 0.000 0.443 326 K N 0.789 121.226 120.400 0.061 0.000 2.032 326 K HA -0.095 4.224 4.320 -0.000 0.000 0.209 326 K C 1.249 177.868 176.600 0.031 0.000 1.048 326 K CA 0.890 57.202 56.287 0.041 0.000 0.927 326 K CB -0.502 32.017 32.500 0.031 0.000 0.712 326 K HN 0.272 nan 8.250 nan 0.000 0.441 327 G N 0.000 108.816 108.800 0.026 0.000 5.446 327 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 327 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 327 G CA 0.000 45.111 45.100 0.018 0.000 0.502 327 G HN 0.000 nan 8.290 nan 0.000 0.925