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 3jyv_1_G DATA FIRST_RESID 40 DATA SEQUENCE IKLFNKWSFE EVEVKDASLV DYVQVRQPIF VAHTAGRYAN KRFRKAQCPI DATA SEQUENCE IERLTNSLMM NGRNNGKKLK AVRIIKHTLD IINVLTDQNP IQVVVDAITN DATA SEQUENCE TGPREDTTRV GGGGAARRQA VDVSPLRRVN QAIALLTIGA REAAFRNIKT DATA SEQUENCE IAETLAEELI NAAKGSSTSY AIKKKDELER VAKSNR 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 40 I HA 0.000 nan 4.170 nan 0.000 0.288 40 I C 0.000 176.214 176.117 0.161 0.000 1.063 40 I CA 0.000 61.324 61.300 0.039 0.000 1.566 40 I CB 0.000 38.011 38.000 0.019 0.000 1.214 41 K N 2.975 123.465 120.400 0.150 0.000 2.383 41 K HA 0.349 4.669 4.320 -0.000 0.000 0.286 41 K C -0.846 175.871 176.600 0.195 0.000 1.051 41 K CA -0.276 56.110 56.287 0.166 0.000 0.974 41 K CB 0.924 33.485 32.500 0.101 0.000 0.968 41 K HN 0.489 nan 8.250 nan 0.000 0.475 42 L N 5.011 126.393 121.223 0.265 0.000 2.265 42 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 42 L C -0.554 176.532 176.870 0.359 0.000 1.033 42 L CA -0.275 54.706 54.840 0.235 0.000 0.814 42 L CB -0.354 41.898 42.059 0.321 0.000 1.203 42 L HN 0.674 nan 8.230 nan 0.000 0.423 43 F N 5.503 125.567 119.950 0.189 0.000 3.027 43 F HA -0.268 4.259 4.527 -0.000 0.000 0.276 43 F C 1.374 177.249 175.800 0.126 0.000 0.967 43 F CA 1.263 59.367 58.000 0.172 0.000 0.929 43 F CB -1.553 37.588 39.000 0.235 0.000 0.873 43 F HN 0.907 nan 8.300 nan 0.000 0.787 44 N N -1.310 117.493 118.700 0.173 0.000 2.710 44 N HA -0.321 4.419 4.740 -0.000 0.000 0.249 44 N C 0.587 176.096 175.510 -0.001 0.000 1.059 44 N CA 1.622 54.719 53.050 0.078 0.000 0.720 44 N CB -0.770 37.750 38.487 0.055 0.000 0.983 44 N HN 0.843 nan 8.380 nan 0.000 0.544 45 K N -0.897 119.491 120.400 -0.021 0.000 2.924 45 K HA 0.126 4.446 4.320 -0.000 0.000 0.232 45 K C -0.548 175.948 176.600 -0.175 0.000 1.932 45 K CA -0.283 55.834 56.287 -0.283 0.000 1.209 45 K CB 0.281 32.286 32.500 -0.825 0.000 2.242 45 K HN 0.137 nan 8.250 nan 0.000 0.463 46 W N 2.388 123.749 121.300 0.100 0.000 2.261 46 W HA 0.378 5.038 4.660 0.000 0.000 0.323 46 W C 0.523 177.112 176.519 0.117 0.000 1.243 46 W CA -0.284 57.118 57.345 0.096 0.000 1.210 46 W CB 1.326 30.850 29.460 0.107 0.000 1.149 46 W HN 0.225 nan 8.180 nan 0.000 0.562 47 S N 1.046 116.935 115.700 0.315 0.000 3.081 47 S HA 0.537 5.007 4.470 -0.000 0.000 0.316 47 S C -0.434 174.333 174.600 0.279 0.000 1.089 47 S CA -0.467 57.887 58.200 0.256 0.000 0.897 47 S CB 0.788 64.086 63.200 0.163 0.000 1.358 47 S HN 0.296 nan 8.310 nan 0.000 0.678 48 F N 1.252 121.237 119.950 0.058 0.000 2.682 48 F HA 0.395 4.922 4.527 -0.000 0.000 0.308 48 F C 1.796 177.603 175.800 0.012 0.000 1.093 48 F CA 0.203 58.214 58.000 0.018 0.000 1.244 48 F CB 0.244 39.230 39.000 -0.023 0.000 1.052 48 F HN 0.732 nan 8.300 nan 0.000 0.573 49 E N -0.517 119.713 120.200 0.050 0.000 2.371 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 49 E C 0.476 177.039 176.600 -0.061 0.000 1.012 49 E CA 0.994 57.389 56.400 -0.009 0.000 0.860 49 E CB -0.286 29.434 29.700 0.033 0.000 0.811 49 E HN 0.396 nan 8.360 nan 0.000 0.502 50 E N 0.883 121.051 120.200 -0.052 0.000 2.444 50 E HA 0.166 4.516 4.350 -0.000 0.000 0.191 50 E C -0.628 175.903 176.600 -0.115 0.000 1.041 50 E CA -0.071 56.300 56.400 -0.049 0.000 0.883 50 E CB 1.237 30.949 29.700 0.020 0.000 1.024 50 E HN -0.023 nan 8.360 nan 0.000 0.470 51 V N 2.301 122.048 119.914 -0.277 0.000 2.495 51 V HA 0.204 4.324 4.120 -0.000 0.000 0.298 51 V C -0.085 175.716 176.094 -0.488 0.000 1.031 51 V CA -1.104 60.945 62.300 -0.417 0.000 0.871 51 V CB 1.624 33.045 31.823 -0.670 0.000 0.988 51 V HN 0.194 nan 8.190 nan 0.000 0.432 52 E N 3.810 123.836 120.200 -0.290 0.000 2.266 52 E HA 0.631 4.981 4.350 -0.000 0.000 0.277 52 E C -0.842 175.650 176.600 -0.180 0.000 1.018 52 E CA -0.597 55.681 56.400 -0.204 0.000 0.840 52 E CB 2.307 31.945 29.700 -0.103 0.000 1.082 52 E HN 0.349 nan 8.360 nan 0.000 0.395 53 V N 2.640 122.494 119.914 -0.101 0.000 2.547 53 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 53 V C -0.122 175.992 176.094 0.033 0.000 1.040 53 V CA -0.381 61.930 62.300 0.019 0.000 0.913 53 V CB 1.692 33.597 31.823 0.136 0.000 0.992 53 V HN 0.709 nan 8.190 nan 0.000 0.449 54 K N 2.373 122.808 120.400 0.058 0.000 2.159 54 K HA 0.267 4.587 4.320 -0.000 0.000 0.210 54 K C 0.538 177.169 176.600 0.052 0.000 1.026 54 K CA 0.469 56.784 56.287 0.046 0.000 0.959 54 K CB -0.111 32.418 32.500 0.048 0.000 0.890 54 K HN 0.742 nan 8.250 nan 0.000 0.459 55 D N 0.067 120.506 120.400 0.065 0.000 2.351 55 D HA 0.121 4.761 4.640 -0.000 0.000 0.251 55 D C 0.413 176.754 176.300 0.067 0.000 1.137 55 D CA 0.118 54.152 54.000 0.057 0.000 0.879 55 D CB 1.729 42.561 40.800 0.052 0.000 1.181 55 D HN 0.244 nan 8.370 nan 0.000 0.448 56 A N 2.852 125.706 122.820 0.057 0.000 1.930 56 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 56 A C 2.040 179.672 177.584 0.080 0.000 1.176 56 A CA 1.400 53.475 52.037 0.063 0.000 0.632 56 A CB -0.266 18.764 19.000 0.050 0.000 0.819 56 A HN 0.607 nan 8.150 nan 0.000 0.445 57 S N -0.529 115.218 115.700 0.078 0.000 2.489 57 S HA 0.085 4.555 4.470 -0.000 0.000 0.228 57 S C 1.474 176.162 174.600 0.147 0.000 0.995 57 S CA 0.555 58.824 58.200 0.114 0.000 0.934 57 S CB -0.210 63.032 63.200 0.069 0.000 0.771 57 S HN 0.268 nan 8.310 nan 0.000 0.522 58 L N 1.538 122.820 121.223 0.099 0.000 2.478 58 L HA 0.165 4.505 4.340 -0.000 0.000 0.223 58 L C 2.185 179.128 176.870 0.122 0.000 1.140 58 L CA 0.640 55.543 54.840 0.104 0.000 0.842 58 L CB -0.972 41.138 42.059 0.085 0.000 0.953 58 L HN 0.297 nan 8.230 nan 0.000 0.452 59 V N -0.484 119.502 119.914 0.120 0.000 2.379 59 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 59 V C 2.180 178.321 176.094 0.079 0.000 1.044 59 V CA 1.410 63.770 62.300 0.100 0.000 1.036 59 V CB -0.294 31.588 31.823 0.100 0.000 0.664 59 V HN 0.377 nan 8.190 nan 0.000 0.453 60 D N -0.833 119.631 120.400 0.106 0.000 2.084 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 60 D C 2.085 178.391 176.300 0.009 0.000 0.985 60 D CA 1.762 55.791 54.000 0.049 0.000 0.826 60 D CB -0.155 40.682 40.800 0.061 0.000 0.978 60 D HN 0.500 nan 8.370 nan 0.000 0.456 61 Y N 1.269 121.566 120.300 -0.005 0.000 2.134 61 Y HA -0.081 4.469 4.550 -0.000 0.000 0.283 61 Y C 1.391 177.278 175.900 -0.021 0.000 1.108 61 Y CA 0.324 58.419 58.100 -0.008 0.000 1.096 61 Y CB -0.232 38.228 38.460 0.000 0.000 1.005 61 Y HN -0.217 nan 8.280 nan 0.000 0.487 62 V N 0.783 120.797 119.914 0.167 0.000 2.389 62 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 62 V C -0.827 175.244 176.094 -0.038 0.000 1.049 62 V CA -0.735 61.601 62.300 0.060 0.000 0.932 62 V CB 0.223 32.083 31.823 0.061 0.000 1.011 62 V HN 0.215 nan 8.190 nan 0.000 0.475 63 Q N 3.035 122.781 119.800 -0.091 0.000 2.245 63 Q HA 0.472 4.812 4.340 -0.000 0.000 0.256 63 Q C 0.378 176.187 176.000 -0.318 0.000 0.942 63 Q CA -0.704 54.990 55.803 -0.180 0.000 0.896 63 Q CB 2.666 31.323 28.738 -0.136 0.000 1.272 63 Q HN 0.656 nan 8.270 nan 0.000 0.442 64 V N 3.493 123.114 119.914 -0.487 0.000 3.636 64 V HA -0.040 4.080 4.120 -0.000 0.000 0.279 64 V C 1.418 177.064 176.094 -0.747 0.000 1.263 64 V CA 0.978 62.840 62.300 -0.731 0.000 1.182 64 V CB -0.572 30.682 31.823 -0.949 0.000 0.955 64 V HN 0.662 nan 8.190 nan 0.000 0.443 65 R N -0.494 119.724 120.500 -0.470 0.000 2.060 65 R HA -0.031 4.309 4.340 -0.000 0.000 0.225 65 R C 1.981 178.052 176.300 -0.381 0.000 1.155 65 R CA 2.090 57.982 56.100 -0.346 0.000 0.930 65 R CB -0.012 30.182 30.300 -0.177 0.000 0.829 65 R HN 0.546 nan 8.270 nan 0.000 0.433 66 Q N -1.815 117.852 119.800 -0.221 0.000 2.340 66 Q HA 0.111 4.451 4.340 -0.000 0.000 0.173 66 Q C -2.425 173.593 176.000 0.031 0.000 0.692 66 Q CA -0.395 55.401 55.803 -0.011 0.000 0.904 66 Q CB 1.341 30.140 28.738 0.103 0.000 1.228 66 Q HN 0.137 nan 8.270 nan 0.000 0.387 67 P HA 0.262 nan 4.420 nan 0.000 0.286 67 P C -0.887 176.407 177.300 -0.010 0.000 1.321 67 P CA 0.273 63.383 63.100 0.016 0.000 0.790 67 P CB 0.644 32.351 31.700 0.010 0.000 0.897 68 I N 4.443 125.019 120.570 0.010 0.000 2.404 68 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 68 I C 0.310 176.470 176.117 0.071 0.000 0.992 68 I CA -1.168 60.168 61.300 0.061 0.000 1.149 68 I CB 1.000 39.040 38.000 0.066 0.000 1.315 68 I HN 0.219 nan 8.210 nan 0.000 0.446 69 F N 6.516 126.455 119.950 -0.018 0.000 2.506 69 F HA 0.102 4.629 4.527 -0.000 0.000 0.369 69 F C 0.656 176.450 175.800 -0.010 0.000 1.114 69 F CA -0.008 57.972 58.000 -0.034 0.000 1.121 69 F CB 0.465 39.456 39.000 -0.015 0.000 1.104 69 F HN 0.167 nan 8.300 nan 0.000 0.564 70 V N 6.625 126.541 119.914 0.004 0.000 2.008 70 V HA 0.454 4.574 4.120 -0.000 0.000 0.262 70 V C 0.368 176.510 176.094 0.081 0.000 1.580 70 V CA -0.066 62.234 62.300 -0.000 0.000 1.515 70 V CB -1.148 30.437 31.823 -0.397 0.000 1.474 70 V HN 0.818 nan 8.190 nan 0.000 0.504 71 A N 2.292 125.369 122.820 0.429 0.000 2.398 71 A HA 0.792 5.112 4.320 -0.000 0.000 0.301 71 A C -0.783 177.056 177.584 0.424 0.000 1.041 71 A CA -0.543 51.711 52.037 0.362 0.000 0.711 71 A CB 1.107 20.374 19.000 0.445 0.000 1.240 71 A HN 0.757 nan 8.150 nan 0.000 0.420 72 H N 0.476 119.625 119.070 0.131 0.000 2.609 72 H HA 0.717 5.273 4.556 -0.000 0.000 0.344 72 H C -0.905 174.440 175.328 0.028 0.000 1.040 72 H CA -0.472 55.623 56.048 0.077 0.000 1.216 72 H CB 2.216 32.025 29.762 0.079 0.000 1.529 72 H HN 0.661 nan 8.280 nan 0.000 0.519 73 T N 2.117 116.746 114.554 0.125 0.000 3.709 73 T HA 0.554 4.904 4.350 -0.000 0.000 0.378 73 T C -1.897 172.827 174.700 0.040 0.000 1.352 73 T CA -0.356 61.771 62.100 0.046 0.000 1.144 73 T CB 0.791 69.653 68.868 -0.012 0.000 1.289 73 T HN 0.892 nan 8.240 nan 0.000 0.476 74 A N 2.009 124.845 122.820 0.027 0.000 2.594 74 A HA 0.845 5.165 4.320 -0.000 0.000 0.296 74 A C 0.022 177.625 177.584 0.032 0.000 1.056 74 A CA -0.035 52.020 52.037 0.029 0.000 0.693 74 A CB 0.954 19.969 19.000 0.025 0.000 1.278 74 A HN 2.164 nan 8.150 nan 0.000 0.408 75 G N 0.302 109.125 108.800 0.039 0.000 2.599 75 G HA2 0.525 4.485 3.960 -0.000 0.000 0.235 75 G HA3 0.525 4.485 3.960 -0.000 0.000 0.235 75 G C -0.967 173.970 174.900 0.061 0.000 3.235 75 G CA -0.028 45.103 45.100 0.051 0.000 0.824 75 G HN 1.412 nan 8.290 nan 0.000 0.510 76 R N -0.028 120.507 120.500 0.060 0.000 2.566 76 R HA 0.786 5.126 4.340 -0.000 0.000 0.271 76 R C -2.217 174.141 176.300 0.096 0.000 1.071 76 R CA -1.068 55.066 56.100 0.057 0.000 0.915 76 R CB 1.275 31.596 30.300 0.034 0.000 1.228 76 R HN 0.572 nan 8.270 nan 0.000 0.449 77 Y N 3.545 123.813 120.300 -0.053 0.000 2.534 77 Y HA 0.658 5.208 4.550 -0.000 0.000 0.345 77 Y C 0.109 175.969 175.900 -0.067 0.000 1.031 77 Y CA 0.353 58.413 58.100 -0.067 0.000 1.022 77 Y CB 1.940 40.366 38.460 -0.056 0.000 1.292 77 Y HN 1.121 nan 8.280 nan 0.000 0.459 78 A N 3.167 125.440 122.820 -0.912 0.000 5.700 78 A HA -0.279 4.041 4.320 -0.000 0.000 0.288 78 A C -0.951 176.454 177.584 -0.298 0.000 2.009 78 A CA 1.149 52.811 52.037 -0.625 0.000 0.716 78 A CB -1.565 17.135 19.000 -0.500 0.000 1.208 78 A HN 0.828 nan 8.150 nan 0.000 0.371 79 N N 1.699 120.292 118.700 -0.178 0.000 2.564 79 N HA 0.510 5.250 4.740 -0.000 0.000 0.248 79 N C -1.111 174.375 175.510 -0.039 0.000 0.986 79 N CA 0.221 53.222 53.050 -0.081 0.000 0.921 79 N CB 1.095 39.550 38.487 -0.053 0.000 1.136 79 N HN 0.713 nan 8.380 nan 0.000 0.509 80 K N 0.464 120.860 120.400 -0.007 0.000 2.565 80 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 80 K C -0.904 175.741 176.600 0.076 0.000 0.956 80 K CA -0.798 55.509 56.287 0.032 0.000 0.809 80 K CB 2.061 34.575 32.500 0.023 0.000 1.267 80 K HN 0.099 nan 8.250 nan 0.000 0.438 81 R N 2.964 123.519 120.500 0.092 0.000 2.230 81 R HA 0.214 4.554 4.340 -0.000 0.000 0.337 81 R C -0.341 176.061 176.300 0.168 0.000 1.063 81 R CA -0.467 55.698 56.100 0.108 0.000 0.935 81 R CB 0.237 30.578 30.300 0.068 0.000 1.121 81 R HN 0.550 nan 8.270 nan 0.000 0.486 82 F N 3.503 123.460 119.950 0.011 0.000 2.329 82 F HA 0.326 4.853 4.527 -0.000 0.000 0.251 82 F C 0.343 176.149 175.800 0.011 0.000 1.245 82 F CA 0.323 58.330 58.000 0.011 0.000 1.021 82 F CB 0.400 39.408 39.000 0.013 0.000 0.998 82 F HN 0.292 nan 8.300 nan 0.000 0.576 83 R N 0.300 120.591 120.500 -0.349 0.000 2.634 83 R HA 0.455 4.795 4.340 -0.000 0.000 0.263 83 R C -1.195 174.998 176.300 -0.178 0.000 1.060 83 R CA -0.933 54.948 56.100 -0.365 0.000 0.898 83 R CB 1.710 31.655 30.300 -0.592 0.000 1.253 83 R HN 0.552 nan 8.270 nan 0.000 0.461 84 K N -0.475 119.873 120.400 -0.087 0.000 1.079 84 K HA -0.131 4.189 4.320 -0.000 0.000 0.797 84 K C -0.543 176.066 176.600 0.016 0.000 2.041 84 K CA 0.718 56.991 56.287 -0.024 0.000 1.300 84 K CB -1.593 30.904 32.500 -0.004 0.000 2.431 84 K HN 0.953 nan 8.250 nan 0.000 0.332 85 A N -0.259 122.574 122.820 0.022 0.000 4.087 85 A HA 0.547 4.867 4.320 -0.000 0.000 0.137 85 A C -1.551 176.051 177.584 0.030 0.000 1.114 85 A CA 0.607 52.656 52.037 0.020 0.000 2.001 85 A CB 0.596 19.577 19.000 -0.032 0.000 2.638 85 A HN 0.768 nan 8.150 nan 0.000 1.123 86 Q N -1.755 118.057 119.800 0.019 0.000 3.149 86 Q HA 0.025 4.365 4.340 -0.000 0.000 0.055 86 Q C -1.050 174.973 176.000 0.038 0.000 1.662 86 Q CA 0.598 56.425 55.803 0.041 0.000 0.281 86 Q CB -1.406 27.361 28.738 0.048 0.000 0.584 86 Q HN 1.753 nan 8.270 nan 0.000 0.322 87 C N 3.684 123.005 119.300 0.035 0.000 3.146 87 C HA 0.636 5.096 4.460 -0.000 0.000 0.405 87 C C -2.564 172.383 174.990 -0.072 0.000 1.012 87 C CA -0.959 58.055 59.018 -0.007 0.000 1.217 87 C CB 1.798 29.536 27.740 -0.003 0.000 1.599 87 C HN 0.644 nan 8.230 nan 0.000 0.567 88 P HA 0.424 nan 4.420 nan 0.000 0.276 88 P C -0.319 176.739 177.300 -0.404 0.000 1.252 88 P CA 0.077 62.793 63.100 -0.641 0.000 0.802 88 P CB 0.416 31.774 31.700 -0.571 0.000 1.035 89 I N 0.188 120.488 120.570 -0.449 0.000 3.516 89 I HA -0.260 3.910 4.170 -0.000 0.000 0.126 89 I C 1.823 177.967 176.117 0.045 0.000 0.976 89 I CA 0.395 61.702 61.300 0.012 0.000 2.749 89 I CB -0.353 37.661 38.000 0.024 0.000 1.138 89 I HN 0.478 nan 8.210 nan 0.000 0.344 90 I N 4.880 125.511 120.570 0.102 0.000 2.454 90 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 90 I C 2.150 178.252 176.117 -0.025 0.000 1.156 90 I CA 1.867 63.174 61.300 0.012 0.000 1.433 90 I CB -0.009 37.952 38.000 -0.065 0.000 1.082 90 I HN 0.763 nan 8.210 nan 0.000 0.432 91 E N 0.671 120.882 120.200 0.018 0.000 2.106 91 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 91 E C 1.672 178.280 176.600 0.013 0.000 0.984 91 E CA 0.919 57.331 56.400 0.019 0.000 0.806 91 E CB 0.129 29.878 29.700 0.082 0.000 0.750 91 E HN 0.312 nan 8.360 nan 0.000 0.458 92 R N -0.259 120.251 120.500 0.015 0.000 2.359 92 R HA 0.215 4.555 4.340 -0.000 0.000 0.231 92 R C 1.446 177.741 176.300 -0.008 0.000 0.913 92 R CA 0.045 56.146 56.100 0.002 0.000 1.075 92 R CB 0.243 30.543 30.300 -0.001 0.000 1.087 92 R HN 0.205 nan 8.270 nan 0.000 0.515 93 L N -1.063 120.156 121.223 -0.008 0.000 2.567 93 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 93 L C 1.077 177.944 176.870 -0.005 0.000 1.119 93 L CA 0.654 55.490 54.840 -0.007 0.000 0.871 93 L CB 0.122 42.181 42.059 0.001 0.000 1.036 93 L HN 0.100 nan 8.230 nan 0.000 0.459 94 T N -0.583 113.967 114.554 -0.007 0.000 3.043 94 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 94 T C 1.285 175.981 174.700 -0.007 0.000 1.094 94 T CA 0.683 62.779 62.100 -0.007 0.000 1.127 94 T CB 0.023 68.885 68.868 -0.010 0.000 0.905 94 T HN 0.282 nan 8.240 nan 0.000 0.490 95 N N 0.944 119.640 118.700 -0.007 0.000 2.077 95 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 95 N C 2.105 177.608 175.510 -0.013 0.000 1.060 95 N CA 0.591 53.636 53.050 -0.008 0.000 1.130 95 N CB -0.756 37.729 38.487 -0.004 0.000 1.478 95 N HN 0.030 nan 8.380 nan 0.000 0.586 96 S N 1.372 117.063 115.700 -0.014 0.000 2.382 96 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 96 S C 1.798 176.384 174.600 -0.025 0.000 1.027 96 S CA 0.505 58.694 58.200 -0.018 0.000 0.991 96 S CB -0.376 62.815 63.200 -0.016 0.000 0.823 96 S HN 0.283 nan 8.310 nan 0.000 0.469 97 L N 1.552 122.762 121.223 -0.022 0.000 2.083 97 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 97 L C 2.115 178.969 176.870 -0.028 0.000 1.083 97 L CA 1.693 56.518 54.840 -0.025 0.000 0.752 97 L CB -0.823 41.226 42.059 -0.017 0.000 0.899 97 L HN 0.443 nan 8.230 nan 0.000 0.433 98 M N -0.781 118.806 119.600 -0.022 0.000 2.084 98 M HA -0.280 4.200 4.480 -0.000 0.000 0.259 98 M C 2.166 178.445 176.300 -0.034 0.000 1.072 98 M CA 1.935 57.221 55.300 -0.022 0.000 1.107 98 M CB -0.052 32.539 32.600 -0.016 0.000 1.299 98 M HN 0.181 nan 8.290 nan 0.000 0.413 99 M N 0.126 119.705 119.600 -0.035 0.000 2.200 99 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 99 M C 1.790 178.055 176.300 -0.058 0.000 1.066 99 M CA 1.375 56.650 55.300 -0.042 0.000 1.127 99 M CB -1.781 30.797 32.600 -0.036 0.000 1.379 99 M HN 0.436 nan 8.290 nan 0.000 0.420 100 N N -0.079 118.585 118.700 -0.061 0.000 2.092 100 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 100 N C 1.479 176.934 175.510 -0.091 0.000 1.040 100 N CA 1.557 54.560 53.050 -0.079 0.000 0.845 100 N CB 0.213 38.655 38.487 -0.074 0.000 1.017 100 N HN 0.439 nan 8.380 nan 0.000 0.426 101 G N 1.162 109.916 108.800 -0.077 0.000 2.650 101 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 101 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 101 G C -0.059 174.787 174.900 -0.090 0.000 1.263 101 G CA -0.155 44.895 45.100 -0.083 0.000 0.960 101 G HN 0.378 nan 8.290 nan 0.000 0.548 102 R N 1.959 122.393 120.500 -0.110 0.000 2.248 102 R HA 0.552 4.892 4.340 -0.000 0.000 0.328 102 R C -0.556 175.645 176.300 -0.165 0.000 1.067 102 R CA 0.352 56.374 56.100 -0.132 0.000 0.924 102 R CB -0.364 29.864 30.300 -0.120 0.000 1.013 102 R HN 0.610 nan 8.270 nan 0.000 0.454 103 N N 1.855 120.465 118.700 -0.150 0.000 2.815 103 N HA 0.095 4.835 4.740 -0.000 0.000 0.253 103 N C -1.844 173.601 175.510 -0.108 0.000 1.202 103 N CA -0.849 52.103 53.050 -0.163 0.000 0.925 103 N CB 1.179 39.587 38.487 -0.132 0.000 1.622 103 N HN 0.414 nan 8.380 nan 0.000 0.497 104 N N 0.535 119.180 118.700 -0.091 0.000 2.492 104 N HA 0.733 5.473 4.740 -0.000 0.000 0.289 104 N C -0.242 175.246 175.510 -0.035 0.000 1.133 104 N CA 0.938 53.954 53.050 -0.056 0.000 0.961 104 N CB 1.229 39.690 38.487 -0.043 0.000 1.186 104 N HN 0.798 nan 8.380 nan 0.000 0.493 105 G N 1.381 110.167 108.800 -0.023 0.000 2.692 105 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 105 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 105 G C -0.299 174.593 174.900 -0.012 0.000 1.243 105 G CA -0.240 44.854 45.100 -0.010 0.000 0.782 105 G HN 0.613 nan 8.290 nan 0.000 0.625 106 K N 0.578 120.974 120.400 -0.005 0.000 3.946 106 K HA 0.459 4.779 4.320 -0.000 0.000 0.173 106 K C 2.382 178.983 176.600 0.001 0.000 1.146 106 K CA 0.664 56.947 56.287 -0.007 0.000 1.694 106 K CB -0.236 32.260 32.500 -0.006 0.000 2.333 106 K HN 0.447 nan 8.250 nan 0.000 0.498 107 K N 0.697 121.101 120.400 0.006 0.000 2.228 107 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 107 K C 1.857 178.471 176.600 0.023 0.000 1.051 107 K CA 0.661 56.956 56.287 0.013 0.000 0.960 107 K CB 0.002 32.509 32.500 0.011 0.000 0.743 107 K HN 0.085 nan 8.250 nan 0.000 0.458 108 L N 0.896 122.132 121.223 0.022 0.000 2.083 108 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 108 L C 2.230 179.119 176.870 0.032 0.000 1.083 108 L CA 0.970 55.827 54.840 0.028 0.000 0.752 108 L CB -0.391 41.682 42.059 0.023 0.000 0.899 108 L HN 0.073 nan 8.230 nan 0.000 0.433 109 K N 0.584 121.004 120.400 0.032 0.000 1.985 109 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 109 K C 2.256 178.881 176.600 0.043 0.000 1.047 109 K CA 1.588 57.903 56.287 0.046 0.000 0.932 109 K CB -0.847 31.679 32.500 0.043 0.000 0.716 109 K HN 0.239 nan 8.250 nan 0.000 0.439 110 A N 1.877 124.717 122.820 0.033 0.000 1.948 110 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 110 A C 2.439 180.054 177.584 0.051 0.000 1.177 110 A CA 2.312 54.368 52.037 0.033 0.000 0.636 110 A CB -0.968 18.044 19.000 0.021 0.000 0.815 110 A HN 0.205 nan 8.150 nan 0.000 0.449 111 V N -3.087 116.865 119.914 0.063 0.000 2.809 111 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 111 V C 2.084 178.246 176.094 0.113 0.000 1.080 111 V CA 1.571 63.934 62.300 0.104 0.000 1.102 111 V CB -0.867 31.027 31.823 0.118 0.000 0.705 111 V HN 0.434 nan 8.190 nan 0.000 0.475 112 R N 0.706 121.243 120.500 0.060 0.000 2.127 112 R HA 0.326 4.666 4.340 -0.000 0.000 0.217 112 R C 2.208 178.516 176.300 0.013 0.000 1.074 112 R CA 1.237 57.344 56.100 0.011 0.000 0.991 112 R CB -0.804 29.398 30.300 -0.163 0.000 0.895 112 R HN 0.538 nan 8.270 nan 0.000 0.450 113 I N 0.775 121.363 120.570 0.030 0.000 2.179 113 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 113 I C 2.274 178.422 176.117 0.051 0.000 1.088 113 I CA 1.474 62.800 61.300 0.043 0.000 1.357 113 I CB -0.393 37.635 38.000 0.046 0.000 1.051 113 I HN -0.015 nan 8.210 nan 0.000 0.409 114 I N 0.652 121.260 120.570 0.064 0.000 2.163 114 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 114 I C 2.736 178.879 176.117 0.044 0.000 1.081 114 I CA 1.496 62.843 61.300 0.077 0.000 1.353 114 I CB -0.374 37.700 38.000 0.124 0.000 1.054 114 I HN 0.202 nan 8.210 nan 0.000 0.407 115 K N 0.369 120.772 120.400 0.005 0.000 1.991 115 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 115 K C 2.143 178.631 176.600 -0.186 0.000 1.045 115 K CA 1.425 57.539 56.287 -0.287 0.000 0.937 115 K CB -0.205 32.050 32.500 -0.408 0.000 0.720 115 K HN 0.432 nan 8.250 nan 0.000 0.438 116 H N -0.811 118.163 119.070 -0.161 0.000 2.546 116 H HA -0.051 4.504 4.556 -0.000 0.000 0.277 116 H C 1.533 176.817 175.328 -0.073 0.000 1.004 116 H CA 0.999 56.980 56.048 -0.110 0.000 1.231 116 H CB 0.455 30.172 29.762 -0.075 0.000 1.382 116 H HN 0.281 nan 8.280 nan 0.000 0.580 117 T N 0.310 114.885 114.554 0.035 0.000 3.081 117 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 117 T C 2.102 176.764 174.700 -0.064 0.000 1.113 117 T CA -0.086 62.020 62.100 0.009 0.000 1.082 117 T CB -0.025 68.856 68.868 0.022 0.000 0.939 117 T HN 0.210 nan 8.240 nan 0.000 0.506 118 L N 0.794 121.927 121.223 -0.150 0.000 2.079 118 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 118 L C 2.367 179.106 176.870 -0.220 0.000 1.081 118 L CA 1.742 56.375 54.840 -0.345 0.000 0.752 118 L CB -0.337 41.401 42.059 -0.535 0.000 0.896 118 L HN 0.270 nan 8.230 nan 0.000 0.433 119 D N -0.285 120.105 120.400 -0.017 0.000 2.277 119 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 119 D C 2.126 178.461 176.300 0.057 0.000 0.962 119 D CA 0.655 54.715 54.000 0.101 0.000 0.865 119 D CB 0.167 41.018 40.800 0.085 0.000 0.939 119 D HN 0.251 nan 8.370 nan 0.000 0.510 120 I N 0.195 120.775 120.570 0.018 0.000 2.163 120 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 120 I C 2.443 178.562 176.117 0.004 0.000 1.081 120 I CA 0.738 62.049 61.300 0.019 0.000 1.353 120 I CB -0.236 37.783 38.000 0.031 0.000 1.054 120 I HN 0.062 nan 8.210 nan 0.000 0.407 121 I N 1.018 121.577 120.570 -0.019 0.000 2.676 121 I HA -0.268 3.902 4.170 -0.000 0.000 0.259 121 I C 2.081 178.200 176.117 0.004 0.000 1.194 121 I CA 1.237 62.522 61.300 -0.024 0.000 1.473 121 I CB -0.162 37.809 38.000 -0.049 0.000 1.096 121 I HN 0.279 nan 8.210 nan 0.000 0.443 122 N N 0.100 118.824 118.700 0.041 0.000 2.289 122 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 122 N C 1.480 177.049 175.510 0.099 0.000 1.016 122 N CA 1.788 54.917 53.050 0.131 0.000 0.872 122 N CB 0.148 38.809 38.487 0.290 0.000 0.973 122 N HN 0.375 nan 8.380 nan 0.000 0.433 123 V N -2.713 117.238 119.914 0.062 0.000 3.528 123 V HA 0.260 4.380 4.120 -0.000 0.000 0.294 123 V C 1.340 177.444 176.094 0.017 0.000 1.404 123 V CA -0.049 62.276 62.300 0.042 0.000 1.065 123 V CB 0.200 32.046 31.823 0.038 0.000 0.904 123 V HN 0.188 nan 8.190 nan 0.000 0.435 124 L N 1.885 123.111 121.223 0.005 0.000 2.356 124 L HA 0.184 4.524 4.340 -0.000 0.000 0.193 124 L C 2.291 179.151 176.870 -0.017 0.000 1.087 124 L CA 2.511 57.339 54.840 -0.019 0.000 0.817 124 L CB -0.030 42.003 42.059 -0.044 0.000 1.035 124 L HN 0.593 nan 8.230 nan 0.000 0.482 125 T N -4.572 109.976 114.554 -0.011 0.000 3.022 125 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 125 T C 0.232 174.937 174.700 0.009 0.000 1.060 125 T CA 0.157 62.254 62.100 -0.006 0.000 1.013 125 T CB 0.176 69.038 68.868 -0.010 0.000 0.982 125 T HN 0.355 nan 8.240 nan 0.000 0.508 126 D N 1.704 122.118 120.400 0.023 0.000 2.716 126 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 126 D C -0.433 175.897 176.300 0.050 0.000 1.125 126 D CA 0.652 54.677 54.000 0.042 0.000 0.681 126 D CB -0.835 39.984 40.800 0.032 0.000 1.070 126 D HN 0.478 nan 8.370 nan 0.000 0.432 127 Q N 0.069 119.899 119.800 0.050 0.000 2.418 127 Q HA 0.354 4.694 4.340 -0.000 0.000 0.276 127 Q C 0.352 176.395 176.000 0.071 0.000 1.081 127 Q CA -0.710 55.120 55.803 0.046 0.000 0.864 127 Q CB 1.143 29.890 28.738 0.015 0.000 1.384 127 Q HN 0.105 nan 8.270 nan 0.000 0.467 128 N N 1.447 120.187 118.700 0.067 0.000 2.497 128 N HA 0.117 4.857 4.740 -0.000 0.000 0.271 128 N C -1.976 173.484 175.510 -0.084 0.000 1.142 128 N CA -1.287 51.800 53.050 0.063 0.000 0.965 128 N CB 1.057 39.607 38.487 0.105 0.000 1.077 128 N HN 0.099 nan 8.380 nan 0.000 0.462 129 P HA 0.064 nan 4.420 nan 0.000 0.230 129 P C 0.980 178.222 177.300 -0.096 0.000 1.158 129 P CA 0.817 63.778 63.100 -0.230 0.000 0.769 129 P CB 0.389 31.823 31.700 -0.443 0.000 0.807 130 I N -1.221 119.308 120.570 -0.069 0.000 2.429 130 I HA -0.107 4.063 4.170 -0.000 0.000 0.247 130 I C 2.555 178.642 176.117 -0.050 0.000 1.099 130 I CA 0.707 61.985 61.300 -0.037 0.000 1.422 130 I CB -0.629 37.374 38.000 0.006 0.000 1.112 130 I HN -0.084 nan 8.210 nan 0.000 0.430 131 Q N 1.492 121.267 119.800 -0.042 0.000 2.096 131 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 131 Q C 2.246 178.245 176.000 -0.002 0.000 0.982 131 Q CA 1.959 57.734 55.803 -0.046 0.000 0.850 131 Q CB -0.075 28.635 28.738 -0.046 0.000 0.901 131 Q HN 0.404 nan 8.270 nan 0.000 0.422 132 V N 0.314 120.238 119.914 0.017 0.000 2.515 132 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 132 V C 2.240 178.376 176.094 0.070 0.000 1.058 132 V CA 1.510 63.830 62.300 0.033 0.000 1.064 132 V CB -0.167 31.669 31.823 0.022 0.000 0.675 132 V HN 0.293 nan 8.190 nan 0.000 0.461 133 V N -0.947 119.044 119.914 0.127 0.000 3.621 133 V HA 0.163 4.283 4.120 -0.000 0.000 0.285 133 V C 1.836 178.137 176.094 0.346 0.000 1.346 133 V CA 0.670 63.097 62.300 0.210 0.000 1.104 133 V CB 0.893 32.847 31.823 0.218 0.000 0.913 133 V HN 0.315 nan 8.190 nan 0.000 0.432 134 V N 0.528 120.589 119.914 0.245 0.000 3.041 134 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 134 V C 2.129 178.312 176.094 0.149 0.000 1.105 134 V CA 2.171 64.603 62.300 0.221 0.000 1.125 134 V CB -0.190 31.684 31.823 0.085 0.000 0.730 134 V HN 0.675 nan 8.190 nan 0.000 0.479 135 D N 0.605 121.066 120.400 0.103 0.000 2.137 135 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 135 D C 2.156 178.500 176.300 0.073 0.000 0.970 135 D CA 1.335 55.378 54.000 0.071 0.000 0.837 135 D CB -0.032 40.797 40.800 0.048 0.000 0.981 135 D HN 0.340 nan 8.370 nan 0.000 0.475 136 A N 0.276 123.147 122.820 0.084 0.000 2.014 136 A HA -0.023 4.296 4.320 -0.000 0.000 0.218 136 A C 2.316 179.933 177.584 0.055 0.000 1.163 136 A CA 0.588 52.663 52.037 0.063 0.000 0.652 136 A CB -0.740 18.296 19.000 0.061 0.000 0.808 136 A HN 0.444 nan 8.150 nan 0.000 0.449 137 I N -0.994 119.620 120.570 0.074 0.000 2.286 137 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 137 I C 2.439 178.579 176.117 0.038 0.000 1.115 137 I CA 1.951 63.277 61.300 0.043 0.000 1.392 137 I CB 0.034 38.074 38.000 0.066 0.000 1.065 137 I HN 0.363 nan 8.210 nan 0.000 0.418 138 T N 0.068 114.653 114.554 0.051 0.000 3.014 138 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 138 T C 1.459 176.172 174.700 0.021 0.000 1.078 138 T CA 1.390 63.510 62.100 0.034 0.000 1.135 138 T CB -0.200 68.693 68.868 0.041 0.000 0.895 138 T HN 0.354 nan 8.240 nan 0.000 0.480 139 N N 0.850 119.565 118.700 0.024 0.000 2.300 139 N HA -0.013 4.727 4.740 -0.000 0.000 0.179 139 N C 1.991 177.507 175.510 0.009 0.000 1.016 139 N CA 1.690 54.750 53.050 0.016 0.000 0.876 139 N CB -0.287 38.212 38.487 0.021 0.000 0.979 139 N HN 0.608 nan 8.380 nan 0.000 0.432 140 T N -3.599 110.963 114.554 0.012 0.000 3.065 140 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 140 T C 1.001 175.702 174.700 0.001 0.000 1.099 140 T CA -0.163 61.942 62.100 0.009 0.000 1.063 140 T CB -0.064 68.814 68.868 0.018 0.000 0.948 140 T HN 0.066 nan 8.240 nan 0.000 0.506 141 G N 3.660 112.460 108.800 -0.001 0.000 2.319 141 G HA2 0.597 4.557 3.960 -0.000 0.000 0.308 141 G HA3 0.597 4.557 3.960 -0.000 0.000 0.308 141 G C -2.842 172.050 174.900 -0.013 0.000 1.117 141 G CA -1.586 43.509 45.100 -0.009 0.000 0.903 141 G HN 0.126 nan 8.290 nan 0.000 0.436 142 P HA 0.317 nan 4.420 nan 0.000 0.276 142 P C 0.156 177.442 177.300 -0.024 0.000 1.252 142 P CA -0.593 62.495 63.100 -0.020 0.000 0.802 142 P CB 2.176 33.863 31.700 -0.022 0.000 1.035 143 R N -0.436 120.050 120.500 -0.022 0.000 2.105 143 R HA 0.197 4.537 4.340 -0.000 0.000 0.214 143 R C 0.925 177.209 176.300 -0.026 0.000 1.091 143 R CA 0.996 57.081 56.100 -0.025 0.000 1.007 143 R CB 0.025 30.314 30.300 -0.018 0.000 0.912 143 R HN 0.576 nan 8.270 nan 0.000 0.450 144 E N 0.004 120.191 120.200 -0.021 0.000 2.248 144 E HA 0.254 4.604 4.350 -0.000 0.000 0.267 144 E C -1.473 175.116 176.600 -0.019 0.000 0.877 144 E CA -0.526 55.862 56.400 -0.019 0.000 0.759 144 E CB 1.698 31.389 29.700 -0.015 0.000 1.182 144 E HN -0.080 nan 8.360 nan 0.000 0.418 145 D N 0.404 120.793 120.400 -0.018 0.000 2.687 145 D HA 0.489 5.129 4.640 -0.000 0.000 0.264 145 D C -1.446 174.846 176.300 -0.014 0.000 1.091 145 D CA -0.256 53.734 54.000 -0.017 0.000 1.123 145 D CB 1.842 42.632 40.800 -0.017 0.000 1.407 145 D HN 0.351 nan 8.370 nan 0.000 0.591 146 T N -1.858 112.689 114.554 -0.013 0.000 2.861 146 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 146 T C -0.119 174.576 174.700 -0.009 0.000 1.003 146 T CA -0.833 61.261 62.100 -0.011 0.000 0.977 146 T CB 1.411 70.272 68.868 -0.011 0.000 0.996 146 T HN 0.205 nan 8.240 nan 0.000 0.448 147 T N 1.518 116.067 114.554 -0.007 0.000 2.899 147 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 147 T C -0.157 174.540 174.700 -0.005 0.000 1.004 147 T CA -0.778 61.318 62.100 -0.006 0.000 1.043 147 T CB 0.618 69.483 68.868 -0.005 0.000 1.013 147 T HN 0.745 nan 8.240 nan 0.000 0.518 148 R N 1.934 122.431 120.500 -0.004 0.000 2.711 148 R HA 0.739 5.079 4.340 -0.000 0.000 0.284 148 R C -1.718 174.581 176.300 -0.003 0.000 0.968 148 R CA -0.762 55.336 56.100 -0.004 0.000 0.924 148 R CB 1.713 32.011 30.300 -0.003 0.000 1.162 148 R HN 0.466 nan 8.270 nan 0.000 0.465 149 V N 2.722 122.635 119.914 -0.003 0.000 2.709 149 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 149 V C -0.730 175.362 176.094 -0.002 0.000 1.062 149 V CA -0.374 61.925 62.300 -0.002 0.000 0.901 149 V CB 1.879 33.701 31.823 -0.002 0.000 1.003 149 V HN 0.909 nan 8.190 nan 0.000 0.425 150 G N 4.020 112.819 108.800 -0.002 0.000 2.504 150 G HA2 0.533 4.493 3.960 -0.000 0.000 0.326 150 G HA3 0.533 4.493 3.960 -0.000 0.000 0.326 150 G C 0.207 175.106 174.900 -0.002 0.000 1.073 150 G CA -0.038 45.061 45.100 -0.002 0.000 1.030 150 G HN 1.346 nan 8.290 nan 0.000 0.448 151 G N 1.151 109.950 108.800 -0.002 0.000 3.444 151 G HA2 0.578 4.538 3.960 -0.000 0.000 0.315 151 G HA3 0.578 4.538 3.960 -0.000 0.000 0.315 151 G C 0.922 175.821 174.900 -0.001 0.000 1.079 151 G CA 0.505 45.605 45.100 -0.001 0.000 1.500 151 G HN 1.485 nan 8.290 nan 0.000 0.518 152 G N 1.323 110.123 108.800 -0.001 0.000 2.531 152 G HA2 0.005 3.965 3.960 -0.000 0.000 0.274 152 G HA3 0.005 3.965 3.960 -0.000 0.000 0.274 152 G C 1.026 175.926 174.900 -0.001 0.000 1.159 152 G CA 0.188 45.288 45.100 -0.001 0.000 0.969 152 G HN 1.463 nan 8.290 nan 0.000 0.554 153 G N 0.615 109.415 108.800 -0.001 0.000 3.639 153 G HA2 0.698 4.658 3.960 -0.000 0.000 0.279 153 G HA3 0.698 4.658 3.960 -0.000 0.000 0.279 153 G C 0.146 175.045 174.900 -0.001 0.000 1.312 153 G CA 1.323 46.422 45.100 -0.001 0.000 1.355 153 G HN 1.860 nan 8.290 nan 0.000 0.595 154 A N 0.175 122.994 122.820 -0.001 0.000 2.343 154 A HA 0.803 5.123 4.320 -0.000 0.000 0.308 154 A C -0.023 177.560 177.584 -0.002 0.000 1.092 154 A CA -0.398 51.638 52.037 -0.002 0.000 0.751 154 A CB 1.457 20.456 19.000 -0.002 0.000 1.203 154 A HN 0.914 nan 8.150 nan 0.000 0.452 155 A N 2.999 125.818 122.820 -0.002 0.000 2.294 155 A HA 0.624 4.944 4.320 -0.000 0.000 0.316 155 A C -0.039 177.543 177.584 -0.003 0.000 1.359 155 A CA -0.551 51.485 52.037 -0.002 0.000 0.956 155 A CB -0.089 18.910 19.000 -0.002 0.000 1.155 155 A HN 0.678 nan 8.150 nan 0.000 0.544 156 R N 2.426 122.924 120.500 -0.003 0.000 2.230 156 R HA 0.324 4.664 4.340 -0.000 0.000 0.337 156 R C -0.407 175.891 176.300 -0.004 0.000 1.063 156 R CA -0.179 55.919 56.100 -0.003 0.000 0.935 156 R CB 0.618 30.916 30.300 -0.003 0.000 1.121 156 R HN 0.475 nan 8.270 nan 0.000 0.486 157 R N 2.471 122.968 120.500 -0.005 0.000 2.198 157 R HA 0.197 4.537 4.340 -0.000 0.000 0.339 157 R C -0.373 175.923 176.300 -0.006 0.000 1.020 157 R CA -0.649 55.447 56.100 -0.006 0.000 0.864 157 R CB 1.245 31.540 30.300 -0.007 0.000 1.105 157 R HN 0.420 nan 8.270 nan 0.000 0.463 158 Q N 1.314 121.110 119.800 -0.006 0.000 2.348 158 Q HA 0.627 4.967 4.340 -0.000 0.000 0.271 158 Q C -1.187 174.809 176.000 -0.006 0.000 1.067 158 Q CA -0.596 55.203 55.803 -0.005 0.000 0.839 158 Q CB 2.077 30.812 28.738 -0.004 0.000 1.354 158 Q HN 0.661 nan 8.270 nan 0.000 0.447 159 A N 1.809 124.625 122.820 -0.006 0.000 2.354 159 A HA 0.632 4.952 4.320 -0.000 0.000 0.269 159 A C -0.626 176.954 177.584 -0.007 0.000 1.109 159 A CA 0.008 52.040 52.037 -0.008 0.000 0.800 159 A CB 0.148 19.143 19.000 -0.007 0.000 1.045 159 A HN 0.849 nan 8.150 nan 0.000 0.489 160 V N 0.112 120.021 119.914 -0.009 0.000 2.925 160 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 160 V C -0.722 175.365 176.094 -0.012 0.000 1.104 160 V CA -0.978 61.317 62.300 -0.009 0.000 0.954 160 V CB 1.711 33.529 31.823 -0.008 0.000 1.022 160 V HN 0.842 nan 8.190 nan 0.000 0.427 161 D N 1.040 121.433 120.400 -0.013 0.000 2.312 161 D HA 0.671 5.311 4.640 -0.000 0.000 0.248 161 D C 0.372 176.657 176.300 -0.026 0.000 1.086 161 D CA -0.068 53.922 54.000 -0.018 0.000 0.948 161 D CB 2.084 42.875 40.800 -0.015 0.000 1.162 161 D HN 0.439 nan 8.370 nan 0.000 0.446 162 V N 0.483 120.375 119.914 -0.037 0.000 4.232 162 V HA 0.426 4.546 4.120 -0.000 0.000 0.187 162 V C 0.081 176.125 176.094 -0.083 0.000 1.113 162 V CA 0.002 62.271 62.300 -0.052 0.000 1.463 162 V CB -0.315 31.479 31.823 -0.048 0.000 1.877 162 V HN 0.809 nan 8.190 nan 0.000 0.437 163 S N 0.342 115.976 115.700 -0.110 0.000 2.972 163 S HA -0.043 4.427 4.470 -0.000 0.000 0.824 163 S C -1.434 172.975 174.600 -0.318 0.000 0.724 163 S CA -0.100 57.991 58.200 -0.181 0.000 1.535 163 S CB -0.887 62.215 63.200 -0.163 0.000 1.078 163 S HN 0.531 nan 8.310 nan 0.000 0.653 164 P HA -0.306 nan 4.420 nan 0.000 0.284 164 P C 1.269 178.442 177.300 -0.211 0.000 0.836 164 P CA 2.258 65.151 63.100 -0.345 0.000 0.925 164 P CB -1.295 29.936 31.700 -0.782 0.000 0.930 165 L N -1.403 119.691 121.223 -0.215 0.000 2.017 165 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 165 L C 2.939 179.783 176.870 -0.044 0.000 1.073 165 L CA 2.006 56.803 54.840 -0.072 0.000 0.745 165 L CB -0.604 41.449 42.059 -0.010 0.000 0.894 165 L HN 0.086 nan 8.230 nan 0.000 0.432 166 R N 0.504 120.972 120.500 -0.053 0.000 2.115 166 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 166 R C 2.437 178.718 176.300 -0.032 0.000 1.111 166 R CA 0.915 56.995 56.100 -0.033 0.000 0.976 166 R CB -0.008 30.273 30.300 -0.032 0.000 0.870 166 R HN 0.304 nan 8.270 nan 0.000 0.445 167 R N -0.199 120.274 120.500 -0.045 0.000 2.159 167 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 167 R C 2.156 178.442 176.300 -0.024 0.000 1.131 167 R CA 1.432 57.511 56.100 -0.035 0.000 0.982 167 R CB -0.284 29.990 30.300 -0.043 0.000 0.868 167 R HN 0.105 nan 8.270 nan 0.000 0.453 168 V N 1.342 121.243 119.914 -0.022 0.000 2.229 168 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 168 V C 1.923 178.005 176.094 -0.019 0.000 1.042 168 V CA 1.932 64.222 62.300 -0.017 0.000 1.000 168 V CB -0.532 31.289 31.823 -0.004 0.000 0.637 168 V HN 0.300 nan 8.190 nan 0.000 0.446 169 N N 0.089 118.782 118.700 -0.012 0.000 2.300 169 N HA -0.136 4.604 4.740 -0.000 0.000 0.179 169 N C 1.996 177.501 175.510 -0.008 0.000 1.016 169 N CA 1.386 54.431 53.050 -0.010 0.000 0.876 169 N CB -0.144 38.340 38.487 -0.004 0.000 0.979 169 N HN 0.744 nan 8.380 nan 0.000 0.432 170 Q N -0.774 119.022 119.800 -0.007 0.000 2.230 170 Q HA 0.084 4.424 4.340 -0.000 0.000 0.202 170 Q C 1.708 177.711 176.000 0.005 0.000 0.963 170 Q CA 1.328 57.130 55.803 -0.001 0.000 0.866 170 Q CB -0.119 28.617 28.738 -0.004 0.000 0.931 170 Q HN 0.215 nan 8.270 nan 0.000 0.452 171 A N 1.456 124.275 122.820 -0.002 0.000 1.897 171 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 171 A C 2.060 179.648 177.584 0.006 0.000 1.181 171 A CA 0.923 52.962 52.037 0.003 0.000 0.620 171 A CB -0.420 18.575 19.000 -0.009 0.000 0.821 171 A HN 0.394 nan 8.150 nan 0.000 0.443 172 I N -0.229 120.335 120.570 -0.010 0.000 2.546 172 I HA -0.180 3.990 4.170 -0.000 0.000 0.255 172 I C 2.834 178.949 176.117 -0.004 0.000 1.163 172 I CA 0.761 62.052 61.300 -0.015 0.000 1.457 172 I CB -0.200 37.782 38.000 -0.030 0.000 1.092 172 I HN 0.333 nan 8.210 nan 0.000 0.434 173 A N 0.792 123.615 122.820 0.004 0.000 1.902 173 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 173 A C 2.154 179.759 177.584 0.035 0.000 1.181 173 A CA 1.423 53.466 52.037 0.009 0.000 0.623 173 A CB -0.635 18.372 19.000 0.010 0.000 0.818 173 A HN 0.285 nan 8.150 nan 0.000 0.443 174 L N -0.450 120.815 121.223 0.070 0.000 2.093 174 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 174 L C 2.368 179.337 176.870 0.166 0.000 1.085 174 L CA 1.112 56.049 54.840 0.162 0.000 0.755 174 L CB -0.571 41.568 42.059 0.133 0.000 0.904 174 L HN 0.259 nan 8.230 nan 0.000 0.435 175 L N -1.138 120.131 121.223 0.077 0.000 2.027 175 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 175 L C 2.513 179.368 176.870 -0.026 0.000 1.074 175 L CA 2.209 57.074 54.840 0.041 0.000 0.745 175 L CB -1.569 40.500 42.059 0.017 0.000 0.898 175 L HN 0.317 nan 8.230 nan 0.000 0.433 176 T N -0.802 113.730 114.554 -0.037 0.000 2.942 176 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 176 T C 1.813 176.446 174.700 -0.113 0.000 1.062 176 T CA 0.522 62.583 62.100 -0.066 0.000 1.139 176 T CB 0.098 68.937 68.868 -0.049 0.000 0.883 176 T HN 0.088 nan 8.240 nan 0.000 0.468 177 I N 1.028 121.523 120.570 -0.125 0.000 2.439 177 I HA 0.168 4.338 4.170 -0.000 0.000 0.251 177 I C 2.308 178.201 176.117 -0.372 0.000 1.139 177 I CA 1.194 62.388 61.300 -0.178 0.000 1.438 177 I CB -0.597 37.349 38.000 -0.091 0.000 1.085 177 I HN 0.292 nan 8.210 nan 0.000 0.427 178 G N -0.513 107.919 108.800 -0.613 0.000 2.464 178 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 178 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 178 G C 1.648 176.314 174.900 -0.390 0.000 1.138 178 G CA 0.568 45.107 45.100 -0.935 0.000 0.793 178 G HN 0.525 nan 8.290 nan 0.000 0.539 179 A N 1.567 124.250 122.820 -0.228 0.000 1.903 179 A HA 0.119 4.439 4.320 -0.000 0.000 0.213 179 A C 2.347 179.866 177.584 -0.108 0.000 1.185 179 A CA 1.551 53.513 52.037 -0.125 0.000 0.628 179 A CB -0.246 18.706 19.000 -0.080 0.000 0.830 179 A HN 0.416 nan 8.150 nan 0.000 0.446 180 R N -0.281 120.145 120.500 -0.124 0.000 2.115 180 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 180 R C 1.374 177.624 176.300 -0.084 0.000 1.100 180 R CA 1.556 57.591 56.100 -0.108 0.000 0.980 180 R CB -0.326 29.896 30.300 -0.131 0.000 0.875 180 R HN 0.310 nan 8.270 nan 0.000 0.445 181 E N 0.911 121.049 120.200 -0.104 0.000 2.230 181 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 181 E C 1.884 178.490 176.600 0.012 0.000 0.987 181 E CA 1.204 57.578 56.400 -0.042 0.000 0.841 181 E CB 0.053 29.698 29.700 -0.093 0.000 0.783 181 E HN 0.514 nan 8.360 nan 0.000 0.481 182 A N 0.892 123.687 122.820 -0.041 0.000 2.123 182 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 182 A C 2.232 179.813 177.584 -0.005 0.000 1.152 182 A CA 1.137 53.161 52.037 -0.022 0.000 0.728 182 A CB -0.079 18.895 19.000 -0.043 0.000 0.814 182 A HN 0.203 nan 8.150 nan 0.000 0.464 183 A N -1.354 121.468 122.820 0.003 0.000 1.970 183 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 183 A C 1.874 179.497 177.584 0.065 0.000 1.170 183 A CA 1.179 53.220 52.037 0.007 0.000 0.645 183 A CB -0.506 18.485 19.000 -0.015 0.000 0.816 183 A HN 0.504 nan 8.150 nan 0.000 0.447 184 F N 0.113 120.016 119.950 -0.078 0.000 2.118 184 F HA 0.097 4.624 4.527 -0.000 0.000 0.293 184 F C 2.217 177.985 175.800 -0.053 0.000 1.102 184 F CA 1.502 59.462 58.000 -0.067 0.000 1.247 184 F CB -0.114 38.846 39.000 -0.067 0.000 1.017 184 F HN 0.120 nan 8.300 nan 0.000 0.475 185 R N 0.292 120.825 120.500 0.054 0.000 2.299 185 R HA 0.070 4.410 4.340 -0.000 0.000 0.197 185 R C -0.793 175.467 176.300 -0.067 0.000 0.971 185 R CA 0.606 56.685 56.100 -0.035 0.000 1.030 185 R CB -0.381 29.949 30.300 0.050 0.000 0.932 185 R HN 0.604 nan 8.270 nan 0.000 0.477 186 N N -2.124 116.541 118.700 -0.058 0.000 2.610 186 N HA 0.206 4.946 4.740 -0.000 0.000 0.264 186 N C -1.051 174.421 175.510 -0.064 0.000 1.348 186 N CA -0.862 52.153 53.050 -0.059 0.000 0.819 186 N CB 0.987 39.454 38.487 -0.033 0.000 1.521 186 N HN -0.163 nan 8.380 nan 0.000 0.497 187 I N 0.313 120.846 120.570 -0.062 0.000 2.471 187 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 187 I C 0.022 176.102 176.117 -0.062 0.000 1.123 187 I CA 0.459 61.722 61.300 -0.062 0.000 1.336 187 I CB -0.415 37.553 38.000 -0.053 0.000 1.430 187 I HN 0.526 nan 8.210 nan 0.000 0.533 188 K N 4.213 124.572 120.400 -0.067 0.000 2.600 188 K HA 0.279 4.598 4.320 -0.000 0.000 0.262 188 K C -0.502 176.051 176.600 -0.079 0.000 0.935 188 K CA -0.594 55.639 56.287 -0.089 0.000 0.866 188 K CB 1.561 34.009 32.500 -0.087 0.000 1.354 188 K HN 0.586 nan 8.250 nan 0.000 0.419 189 T N 0.497 114.995 114.554 -0.092 0.000 2.847 189 T HA 0.248 4.598 4.350 -0.000 0.000 0.279 189 T C 1.167 175.827 174.700 -0.066 0.000 0.984 189 T CA -0.725 61.343 62.100 -0.054 0.000 0.988 189 T CB 0.879 69.754 68.868 0.011 0.000 1.040 189 T HN 0.511 nan 8.240 nan 0.000 0.528 190 I N 1.200 121.739 120.570 -0.052 0.000 2.756 190 I HA 0.081 4.251 4.170 -0.000 0.000 0.262 190 I C 2.410 178.517 176.117 -0.015 0.000 1.225 190 I CA 1.052 62.323 61.300 -0.047 0.000 1.472 190 I CB -1.173 36.782 38.000 -0.074 0.000 1.094 190 I HN 0.866 nan 8.210 nan 0.000 0.454 191 A N 0.052 122.877 122.820 0.009 0.000 1.865 191 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 191 A C 2.248 179.813 177.584 -0.032 0.000 1.191 191 A CA 2.087 54.132 52.037 0.014 0.000 0.623 191 A CB -0.654 18.356 19.000 0.016 0.000 0.826 191 A HN 0.564 nan 8.150 nan 0.000 0.444 192 E N -1.287 118.804 120.200 -0.182 0.000 2.170 192 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 192 E C 2.023 178.546 176.600 -0.129 0.000 0.981 192 E CA 1.087 57.244 56.400 -0.405 0.000 0.830 192 E CB -0.157 29.009 29.700 -0.889 0.000 0.775 192 E HN 0.594 nan 8.360 nan 0.000 0.470 193 T N 1.830 116.335 114.554 -0.082 0.000 2.701 193 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 193 T C 2.011 176.721 174.700 0.017 0.000 1.040 193 T CA 0.788 62.872 62.100 -0.027 0.000 1.147 193 T CB -0.221 68.622 68.868 -0.042 0.000 0.865 193 T HN 0.060 nan 8.240 nan 0.000 0.426 194 L N 0.770 122.002 121.223 0.015 0.000 2.083 194 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 194 L C 3.014 179.923 176.870 0.065 0.000 1.083 194 L CA 1.109 55.967 54.840 0.030 0.000 0.752 194 L CB -0.666 41.406 42.059 0.022 0.000 0.899 194 L HN 0.258 nan 8.230 nan 0.000 0.433 195 A N -0.046 122.838 122.820 0.106 0.000 1.855 195 A HA -0.262 4.058 4.320 -0.000 0.000 0.215 195 A C 2.248 179.927 177.584 0.160 0.000 1.191 195 A CA 1.924 54.056 52.037 0.159 0.000 0.613 195 A CB -0.509 18.669 19.000 0.298 0.000 0.829 195 A HN 0.421 nan 8.150 nan 0.000 0.442 196 E N -0.578 119.750 120.200 0.214 0.000 2.107 196 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 196 E C 1.933 178.596 176.600 0.106 0.000 0.982 196 E CA 1.236 57.747 56.400 0.185 0.000 0.809 196 E CB -0.098 29.754 29.700 0.253 0.000 0.756 196 E HN 0.586 nan 8.360 nan 0.000 0.459 197 E N 0.366 120.620 120.200 0.090 0.000 2.070 197 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 197 E C 1.612 178.250 176.600 0.063 0.000 1.004 197 E CA 1.433 57.877 56.400 0.072 0.000 0.805 197 E CB -0.237 29.500 29.700 0.062 0.000 0.744 197 E HN 0.303 nan 8.360 nan 0.000 0.451 198 L N 0.087 121.344 121.223 0.058 0.000 2.554 198 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 198 L C 1.952 178.848 176.870 0.045 0.000 1.137 198 L CA 0.488 55.358 54.840 0.050 0.000 0.863 198 L CB -0.026 42.061 42.059 0.047 0.000 0.985 198 L HN 0.235 nan 8.230 nan 0.000 0.451 199 I N -0.778 119.817 120.570 0.041 0.000 2.716 199 I HA -0.119 4.051 4.170 -0.000 0.000 0.259 199 I C 1.725 177.860 176.117 0.031 0.000 1.172 199 I CA 0.426 61.745 61.300 0.031 0.000 1.478 199 I CB -0.179 37.833 38.000 0.020 0.000 1.104 199 I HN 0.333 nan 8.210 nan 0.000 0.439 200 N N 1.417 120.139 118.700 0.037 0.000 2.270 200 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 200 N C 1.883 177.414 175.510 0.035 0.000 1.016 200 N CA 1.379 54.451 53.050 0.036 0.000 0.870 200 N CB 0.032 38.546 38.487 0.044 0.000 0.979 200 N HN 0.307 nan 8.380 nan 0.000 0.431 201 A N 0.933 123.777 122.820 0.040 0.000 1.930 201 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 201 A C 2.352 179.956 177.584 0.032 0.000 1.176 201 A CA 1.319 53.378 52.037 0.037 0.000 0.632 201 A CB -0.402 18.624 19.000 0.044 0.000 0.819 201 A HN 0.281 nan 8.150 nan 0.000 0.445 202 A N -0.008 122.833 122.820 0.034 0.000 1.854 202 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 202 A C 2.141 179.741 177.584 0.026 0.000 1.192 202 A CA 1.879 53.936 52.037 0.033 0.000 0.611 202 A CB -0.408 18.613 19.000 0.036 0.000 0.832 202 A HN 0.485 nan 8.150 nan 0.000 0.442 203 K N -1.454 118.959 120.400 0.022 0.000 2.044 203 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 203 K C 0.384 176.993 176.600 0.015 0.000 1.049 203 K CA 0.967 57.264 56.287 0.017 0.000 0.945 203 K CB -0.082 32.427 32.500 0.015 0.000 0.724 203 K HN 0.840 nan 8.250 nan 0.000 0.440 204 G N 0.258 109.068 108.800 0.016 0.000 3.305 204 G HA2 0.035 3.995 3.960 -0.000 0.000 0.649 204 G HA3 0.035 3.995 3.960 -0.000 0.000 0.649 204 G C -1.131 173.776 174.900 0.012 0.000 1.255 204 G CA -0.201 44.907 45.100 0.013 0.000 1.137 204 G HN 0.265 nan 8.290 nan 0.000 0.535 205 S N 0.142 115.851 115.700 0.014 0.000 2.565 205 S HA 0.773 5.243 4.470 -0.000 0.000 0.269 205 S C 1.116 175.724 174.600 0.014 0.000 1.153 205 S CA 0.697 58.906 58.200 0.015 0.000 0.835 205 S CB 1.378 64.591 63.200 0.021 0.000 1.122 205 S HN 2.057 nan 8.310 nan 0.000 0.462 206 S N 1.323 117.030 115.700 0.012 0.000 2.593 206 S HA 0.067 4.537 4.470 -0.000 0.000 0.217 206 S C 1.256 175.869 174.600 0.021 0.000 0.966 206 S CA 0.731 58.936 58.200 0.009 0.000 0.914 206 S CB -0.336 62.866 63.200 0.004 0.000 0.776 206 S HN 0.659 nan 8.310 nan 0.000 0.523 207 T N 2.068 116.640 114.554 0.031 0.000 2.857 207 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 207 T C 1.091 175.830 174.700 0.065 0.000 1.048 207 T CA 1.016 63.143 62.100 0.045 0.000 1.139 207 T CB -0.291 68.603 68.868 0.043 0.000 0.874 207 T HN 0.524 nan 8.240 nan 0.000 0.455 208 S N -0.281 115.455 115.700 0.060 0.000 2.572 208 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 208 S C 0.589 175.251 174.600 0.102 0.000 1.341 208 S CA -0.631 57.619 58.200 0.083 0.000 1.043 208 S CB 0.414 63.651 63.200 0.060 0.000 0.887 208 S HN 0.411 nan 8.310 nan 0.000 0.516 209 Y N 3.943 124.249 120.300 0.010 0.000 2.301 209 Y HA 0.268 4.818 4.550 -0.000 0.000 0.295 209 Y C 2.179 178.081 175.900 0.003 0.000 1.126 209 Y CA 1.365 59.468 58.100 0.006 0.000 1.154 209 Y CB -0.675 37.788 38.460 0.005 0.000 1.075 209 Y HN 0.765 nan 8.280 nan 0.000 0.534 210 A N 0.198 123.119 122.820 0.168 0.000 1.929 210 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 210 A C 2.210 179.794 177.584 -0.001 0.000 1.176 210 A CA 1.454 53.553 52.037 0.103 0.000 0.628 210 A CB -0.976 18.099 19.000 0.125 0.000 0.816 210 A HN 0.632 nan 8.150 nan 0.000 0.444 211 I N -1.255 119.314 120.570 -0.002 0.000 2.617 211 I HA -0.112 4.058 4.170 -0.000 0.000 0.256 211 I C 2.226 178.312 176.117 -0.052 0.000 1.167 211 I CA 1.362 62.651 61.300 -0.018 0.000 1.469 211 I CB -0.091 37.909 38.000 -0.000 0.000 1.098 211 I HN 0.325 nan 8.210 nan 0.000 0.436 212 K N 0.869 121.215 120.400 -0.089 0.000 2.167 212 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 212 K C 2.161 178.657 176.600 -0.172 0.000 1.052 212 K CA 0.966 57.181 56.287 -0.120 0.000 0.956 212 K CB 0.106 32.528 32.500 -0.131 0.000 0.735 212 K HN 0.125 nan 8.250 nan 0.000 0.451 213 K N 0.584 120.829 120.400 -0.258 0.000 2.305 213 K HA -0.056 4.264 4.320 -0.000 0.000 0.199 213 K C 2.041 178.564 176.600 -0.129 0.000 1.047 213 K CA 0.531 56.667 56.287 -0.253 0.000 0.976 213 K CB 0.207 32.465 32.500 -0.404 0.000 0.765 213 K HN -0.103 nan 8.250 nan 0.000 0.474 214 K N 1.650 121.995 120.400 -0.091 0.000 2.057 214 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 214 K C 1.383 177.954 176.600 -0.048 0.000 1.049 214 K CA 2.147 58.403 56.287 -0.052 0.000 0.931 214 K CB -0.304 32.177 32.500 -0.032 0.000 0.714 214 K HN 0.156 nan 8.250 nan 0.000 0.440 215 D N 0.728 121.096 120.400 -0.053 0.000 2.092 215 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 215 D C 1.939 178.211 176.300 -0.046 0.000 0.994 215 D CA 1.782 55.755 54.000 -0.044 0.000 0.828 215 D CB -0.036 40.738 40.800 -0.044 0.000 0.963 215 D HN 0.416 nan 8.370 nan 0.000 0.450 216 E N -0.971 119.192 120.200 -0.062 0.000 2.070 216 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 216 E C 1.976 178.550 176.600 -0.043 0.000 1.004 216 E CA 1.024 57.390 56.400 -0.057 0.000 0.805 216 E CB -0.080 29.572 29.700 -0.079 0.000 0.744 216 E HN 0.243 nan 8.360 nan 0.000 0.451 217 L N 0.827 122.023 121.223 -0.044 0.000 2.179 217 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 217 L C 2.272 179.126 176.870 -0.026 0.000 1.096 217 L CA 1.476 56.297 54.840 -0.032 0.000 0.779 217 L CB -0.480 41.561 42.059 -0.031 0.000 0.922 217 L HN 0.195 nan 8.230 nan 0.000 0.443 218 E N 0.144 120.327 120.200 -0.027 0.000 2.076 218 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 218 E C 2.224 178.813 176.600 -0.019 0.000 0.979 218 E CA 0.751 57.138 56.400 -0.022 0.000 0.807 218 E CB 0.165 29.852 29.700 -0.021 0.000 0.761 218 E HN 0.471 nan 8.360 nan 0.000 0.454 219 R N 0.059 120.547 120.500 -0.020 0.000 2.189 219 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 219 R C 2.069 178.359 176.300 -0.016 0.000 1.074 219 R CA 0.946 57.035 56.100 -0.017 0.000 0.991 219 R CB -0.741 29.548 30.300 -0.018 0.000 0.883 219 R HN 0.075 nan 8.270 nan 0.000 0.457 220 V N 0.367 120.271 119.914 -0.017 0.000 2.951 220 V HA 0.118 4.238 4.120 -0.000 0.000 0.255 220 V C 2.039 178.126 176.094 -0.013 0.000 1.088 220 V CA 1.371 63.662 62.300 -0.015 0.000 1.109 220 V CB -0.036 31.777 31.823 -0.016 0.000 0.724 220 V HN 0.514 nan 8.190 nan 0.000 0.471 221 A N -0.012 122.800 122.820 -0.013 0.000 1.872 221 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 221 A C 2.115 179.693 177.584 -0.010 0.000 1.187 221 A CA 1.389 53.419 52.037 -0.011 0.000 0.614 221 A CB -0.398 18.595 19.000 -0.013 0.000 0.826 221 A HN 0.446 nan 8.150 nan 0.000 0.442 222 K N 0.247 120.641 120.400 -0.010 0.000 2.439 222 K HA 0.018 4.338 4.320 -0.000 0.000 0.197 222 K C 2.025 178.621 176.600 -0.007 0.000 1.041 222 K CA 1.060 57.342 56.287 -0.008 0.000 0.970 222 K CB -0.342 32.153 32.500 -0.008 0.000 0.773 222 K HN 0.450 nan 8.250 nan 0.000 0.479 223 S N 1.200 116.895 115.700 -0.008 0.000 2.355 223 S HA -0.056 4.414 4.470 -0.000 0.000 0.216 223 S C 0.829 175.425 174.600 -0.006 0.000 1.037 223 S CA 0.335 58.531 58.200 -0.007 0.000 0.955 223 S CB -0.059 63.137 63.200 -0.008 0.000 0.877 223 S HN 0.343 nan 8.310 nan 0.000 0.488 224 N N 1.217 119.912 118.700 -0.007 0.000 2.918 224 N HA 0.278 5.018 4.740 -0.000 0.000 0.247 224 N C -0.381 175.126 175.510 -0.006 0.000 1.117 224 N CA -0.261 52.785 53.050 -0.006 0.000 1.005 224 N CB 0.263 38.746 38.487 -0.006 0.000 1.297 224 N HN 0.232 nan 8.380 nan 0.000 0.513 225 R N 0.000 120.497 120.500 -0.005 0.000 2.786 225 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 225 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 225 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535