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 1bit_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKAY SQAHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM XSSTADSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.120 176.117 0.004 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 17 V N 3.860 123.792 119.914 0.030 0.000 2.472 17 V HA 0.692 4.812 4.120 -0.000 0.000 0.290 17 V C 1.186 177.300 176.094 0.033 0.000 1.037 17 V CA 0.395 62.714 62.300 0.033 0.000 0.908 17 V CB 1.367 33.217 31.823 0.045 0.000 0.985 17 V HN 1.127 nan 8.190 nan 0.000 0.454 18 G N 3.350 112.164 108.800 0.024 0.000 2.168 18 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.257 18 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.257 18 G C 0.525 175.449 174.900 0.040 0.000 0.997 18 G CA 0.390 45.503 45.100 0.021 0.000 0.708 18 G HN 1.314 nan 8.290 nan 0.000 0.520 19 G N -0.728 108.092 108.800 0.033 0.000 2.641 19 G HA2 0.811 4.771 3.960 -0.000 0.000 0.239 19 G HA3 0.811 4.771 3.960 -0.000 0.000 0.239 19 G C -0.281 174.682 174.900 0.105 0.000 1.402 19 G CA -0.385 44.744 45.100 0.049 0.000 1.046 19 G HN 1.231 nan 8.290 nan 0.000 0.565 20 Y N -2.131 118.161 120.300 -0.014 0.000 2.576 20 Y HA 0.675 5.225 4.550 -0.000 0.000 0.346 20 Y C -0.155 175.733 175.900 -0.020 0.000 1.018 20 Y CA -1.707 56.385 58.100 -0.013 0.000 1.050 20 Y CB 1.214 39.670 38.460 -0.007 0.000 1.280 20 Y HN 0.581 nan 8.280 nan 0.000 0.474 21 E N 1.957 122.195 120.200 0.064 0.000 2.366 21 E HA 0.239 4.589 4.350 -0.000 0.000 0.266 21 E C -0.770 175.855 176.600 0.041 0.000 1.015 21 E CA -0.483 55.916 56.400 -0.000 0.000 0.906 21 E CB 0.420 30.163 29.700 0.071 0.000 0.979 21 E HN 0.801 nan 8.360 nan 0.000 0.443 22 c N 4.813 123.370 118.600 -0.071 0.000 2.689 22 c HA 0.100 4.669 4.570 -0.000 0.000 0.409 22 c C 0.514 174.648 174.090 0.074 0.000 1.293 22 c CA -0.494 55.824 56.329 -0.019 0.000 2.136 22 c CB -0.213 42.245 42.510 -0.088 0.000 2.719 22 c HN 0.680 nan 8.230 nan 0.000 0.644 23 K N 1.990 122.432 120.400 0.071 0.000 2.447 23 K HA 0.317 4.637 4.320 -0.000 0.000 0.281 23 K C 0.484 176.987 176.600 -0.162 0.000 1.031 23 K CA 0.097 56.375 56.287 -0.015 0.000 1.019 23 K CB 0.263 32.780 32.500 0.029 0.000 0.918 23 K HN 0.846 nan 8.250 nan 0.000 0.476 24 A N 3.689 126.248 122.820 -0.436 0.000 2.591 24 A HA -0.098 4.222 4.320 -0.000 0.000 0.244 24 A C -0.192 177.145 177.584 -0.411 0.000 1.031 24 A CA 0.312 51.808 52.037 -0.901 0.000 0.767 24 A CB -0.789 17.640 19.000 -0.951 0.000 0.942 24 A HN 0.844 nan 8.150 nan 0.000 0.514 25 Y N 0.421 120.738 120.300 0.028 0.000 4.538 25 Y HA -0.320 4.230 4.550 -0.000 0.000 0.225 25 Y C 1.874 177.812 175.900 0.063 0.000 1.074 25 Y CA 1.074 59.240 58.100 0.111 0.000 1.942 25 Y CB -2.667 35.927 38.460 0.224 0.000 1.618 25 Y HN 0.952 nan 8.280 nan 0.000 0.642 26 S N -1.330 114.422 115.700 0.088 0.000 2.481 26 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 26 S C 0.886 175.536 174.600 0.084 0.000 0.996 26 S CA 0.906 59.158 58.200 0.087 0.000 0.942 26 S CB 0.100 63.341 63.200 0.068 0.000 0.768 26 S HN 0.477 nan 8.310 nan 0.000 0.520 27 Q N 0.734 120.550 119.800 0.027 0.000 2.824 27 Q HA 0.557 4.897 4.340 -0.000 0.000 0.371 27 Q C 0.832 176.712 176.000 -0.200 0.000 1.071 27 Q CA 0.154 55.897 55.803 -0.099 0.000 1.064 27 Q CB 0.512 29.124 28.738 -0.209 0.000 1.332 27 Q HN 0.491 nan 8.270 nan 0.000 0.445 28 A N 1.214 124.050 122.820 0.026 0.000 2.139 28 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 28 A C 1.579 179.201 177.584 0.063 0.000 1.159 28 A CA 1.584 53.683 52.037 0.104 0.000 0.662 28 A CB -0.623 18.474 19.000 0.161 0.000 0.796 28 A HN 0.641 nan 8.150 nan 0.000 0.463 29 H N -1.832 117.308 119.070 0.117 0.000 2.551 29 H HA 0.157 4.713 4.556 -0.000 0.000 0.266 29 H C 0.875 176.273 175.328 0.118 0.000 0.964 29 H CA 0.598 56.712 56.048 0.109 0.000 1.180 29 H CB -0.509 29.304 29.762 0.085 0.000 1.408 29 H HN 0.511 nan 8.280 nan 0.000 0.563 30 Q N 2.711 122.304 119.800 -0.345 0.000 2.300 30 Q HA 0.272 4.612 4.340 -0.000 0.000 0.280 30 Q C -0.302 175.781 176.000 0.138 0.000 1.033 30 Q CA -0.169 55.570 55.803 -0.107 0.000 0.903 30 Q CB 0.874 29.486 28.738 -0.210 0.000 1.195 30 Q HN 0.342 nan 8.270 nan 0.000 0.386 31 V N 0.885 120.920 119.914 0.202 0.000 2.914 31 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 31 V C -0.691 175.564 176.094 0.269 0.000 1.084 31 V CA -0.716 61.708 62.300 0.206 0.000 0.963 31 V CB 2.074 33.961 31.823 0.105 0.000 1.025 31 V HN 0.728 nan 8.190 nan 0.000 0.432 32 S N 3.271 119.032 115.700 0.101 0.000 2.489 32 S HA 0.730 5.200 4.470 -0.000 0.000 0.291 32 S C -0.634 173.850 174.600 -0.194 0.000 1.151 32 S CA -0.733 57.457 58.200 -0.017 0.000 1.082 32 S CB 0.584 63.567 63.200 -0.361 0.000 1.019 32 S HN 0.779 nan 8.310 nan 0.000 0.492 33 L N 5.238 126.222 121.223 -0.399 0.000 2.272 33 L HA 0.548 4.887 4.340 -0.000 0.000 0.289 33 L C 0.498 176.963 176.870 -0.674 0.000 1.032 33 L CA -0.701 53.782 54.840 -0.595 0.000 0.810 33 L CB 1.047 42.597 42.059 -0.849 0.000 1.205 33 L HN 0.655 nan 8.230 nan 0.000 0.422 38 G N 0.616 109.284 108.800 -0.220 0.000 2.213 38 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.226 38 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.226 38 G C -0.182 174.815 174.900 0.162 0.000 0.992 38 G CA 0.704 45.805 45.100 0.002 0.000 0.632 38 G HN 2.081 nan 8.290 nan 0.000 0.511 39 Y N -2.483 117.824 120.300 0.012 0.000 2.687 39 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 39 Y C -0.430 175.522 175.900 0.087 0.000 1.189 39 Y CA -1.376 56.743 58.100 0.031 0.000 1.097 39 Y CB 0.015 38.497 38.460 0.038 0.000 1.342 39 Y HN 0.499 nan 8.280 nan 0.000 0.461 40 H N 2.390 121.480 119.070 0.034 0.000 2.964 40 H HA 0.307 4.863 4.556 -0.000 0.000 0.328 40 H C -0.024 175.384 175.328 0.133 0.000 1.030 40 H CA 0.765 56.770 56.048 -0.073 0.000 1.445 40 H CB 0.512 30.180 29.762 -0.156 0.000 1.449 40 H HN 0.670 nan 8.280 nan 0.000 0.581 41 F N 0.931 120.488 119.950 -0.656 0.000 2.876 41 F HA 0.429 4.956 4.527 -0.000 0.000 0.344 41 F C -0.482 175.071 175.800 -0.410 0.000 1.029 41 F CA -0.678 57.121 58.000 -0.336 0.000 1.154 41 F CB 0.056 38.950 39.000 -0.177 0.000 1.040 41 F HN 0.473 nan 8.300 nan 0.000 0.576 42 c N 0.498 118.396 118.600 -1.171 0.000 3.321 42 c HA 0.804 5.373 4.570 -0.000 0.000 0.329 42 c C 0.587 174.393 174.090 -0.472 0.000 1.394 42 c CA -0.492 55.439 56.329 -0.664 0.000 1.291 42 c CB 1.205 43.355 42.510 -0.600 0.000 1.606 42 c HN 0.691 nan 8.230 nan 0.000 0.463 43 G N -0.379 108.354 108.800 -0.111 0.000 2.705 43 G HA2 0.854 4.814 3.960 -0.000 0.000 0.299 43 G HA3 0.854 4.814 3.960 -0.000 0.000 0.299 43 G C -0.418 174.478 174.900 -0.007 0.000 1.315 43 G CA 0.096 45.243 45.100 0.079 0.000 1.045 43 G HN 1.464 nan 8.290 nan 0.000 0.517 44 G N -1.829 107.010 108.800 0.065 0.000 2.506 44 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 44 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 44 G C -1.441 173.532 174.900 0.122 0.000 1.425 44 G CA -0.293 44.844 45.100 0.063 0.000 0.788 44 G HN 0.873 nan 8.290 nan 0.000 0.490 45 S N -0.545 115.241 115.700 0.144 0.000 2.561 45 S HA 0.510 4.980 4.470 -0.000 0.000 0.303 45 S C -0.682 174.027 174.600 0.181 0.000 1.110 45 S CA -0.495 57.829 58.200 0.206 0.000 1.034 45 S CB 1.655 64.984 63.200 0.216 0.000 1.010 45 S HN 0.791 nan 8.310 nan 0.000 0.482 46 L N 5.183 126.528 121.223 0.203 0.000 2.361 46 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 46 L C 0.865 177.836 176.870 0.168 0.000 1.113 46 L CA 0.353 55.300 54.840 0.177 0.000 0.849 46 L CB 0.805 42.966 42.059 0.170 0.000 1.155 46 L HN 0.613 nan 8.230 nan 0.000 0.452 47 V N 1.198 121.208 119.914 0.159 0.000 3.661 47 V HA 0.455 4.575 4.120 -0.000 0.000 0.271 47 V C 0.120 176.290 176.094 0.127 0.000 1.315 47 V CA 0.758 63.130 62.300 0.121 0.000 1.072 47 V CB -0.942 30.934 31.823 0.089 0.000 0.830 47 V HN 0.948 nan 8.190 nan 0.000 0.443 48 N N -1.545 117.256 118.700 0.169 0.000 3.339 48 N HA 0.197 4.937 4.740 -0.000 0.000 0.275 48 N C 0.231 175.845 175.510 0.173 0.000 1.514 48 N CA -0.185 52.967 53.050 0.170 0.000 0.879 48 N CB 0.521 39.124 38.487 0.194 0.000 1.557 48 N HN -0.054 nan 8.380 nan 0.000 0.524 49 E N -0.797 119.495 120.200 0.153 0.000 2.160 49 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 49 E C 0.159 176.820 176.600 0.103 0.000 0.991 49 E CA 1.168 57.638 56.400 0.117 0.000 0.810 49 E CB -0.196 29.562 29.700 0.096 0.000 0.742 49 E HN 0.436 nan 8.360 nan 0.000 0.466 50 N N -1.216 117.568 118.700 0.141 0.000 2.220 50 N HA 0.046 4.786 4.740 -0.000 0.000 0.195 50 N C -0.627 174.760 175.510 -0.204 0.000 1.123 50 N CA 0.225 53.258 53.050 -0.028 0.000 0.874 50 N CB 0.587 39.084 38.487 0.017 0.000 0.995 50 N HN 0.055 nan 8.380 nan 0.000 0.498 51 W N 0.403 121.721 121.300 0.031 0.000 2.936 51 W HA 0.554 5.214 4.660 -0.000 0.000 0.338 51 W C -0.660 175.868 176.519 0.016 0.000 1.121 51 W CA -0.642 56.697 57.345 -0.010 0.000 1.209 51 W CB 1.399 30.819 29.460 -0.066 0.000 1.420 51 W HN -0.442 nan 8.180 nan 0.000 0.516 52 V N 2.943 123.039 119.914 0.304 0.000 2.604 52 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 52 V C -0.683 175.522 176.094 0.185 0.000 1.043 52 V CA -1.104 61.312 62.300 0.192 0.000 0.888 52 V CB 1.829 33.724 31.823 0.119 0.000 0.995 52 V HN 0.296 nan 8.190 nan 0.000 0.429 53 V N 3.429 123.428 119.914 0.141 0.000 2.435 53 V HA 0.719 4.838 4.120 -0.000 0.000 0.290 53 V C 0.160 176.305 176.094 0.085 0.000 1.030 53 V CA 0.193 62.563 62.300 0.116 0.000 0.881 53 V CB 1.666 33.553 31.823 0.106 0.000 0.983 53 V HN 0.967 nan 8.190 nan 0.000 0.445 54 S N 2.707 118.443 115.700 0.060 0.000 2.903 54 S HA 0.877 5.347 4.470 -0.000 0.000 0.314 54 S C -0.657 173.928 174.600 -0.024 0.000 1.177 54 S CA 0.046 58.251 58.200 0.009 0.000 0.859 54 S CB 1.749 64.932 63.200 -0.028 0.000 1.265 54 S HN 1.042 nan 8.310 nan 0.000 0.584 55 A N 0.704 123.474 122.820 -0.085 0.000 2.290 55 A HA 0.715 5.035 4.320 -0.000 0.000 0.310 55 A C 1.039 178.505 177.584 -0.196 0.000 1.202 55 A CA 0.134 52.095 52.037 -0.127 0.000 0.837 55 A CB 0.468 19.372 19.000 -0.159 0.000 1.139 55 A HN 1.231 nan 8.150 nan 0.000 0.509 56 A N 1.589 124.246 122.820 -0.271 0.000 2.076 56 A HA -0.179 4.140 4.320 -0.000 0.000 0.220 56 A C 1.700 178.979 177.584 -0.508 0.000 1.160 56 A CA 1.811 53.572 52.037 -0.460 0.000 0.653 56 A CB -0.893 17.609 19.000 -0.831 0.000 0.801 56 A HN 1.080 nan 8.150 nan 0.000 0.455 57 H N -2.662 116.178 119.070 -0.384 0.000 2.555 57 H HA 0.055 4.611 4.556 -0.000 0.000 0.269 57 H C 1.166 176.513 175.328 0.033 0.000 0.988 57 H CA 1.087 57.059 56.048 -0.127 0.000 1.178 57 H CB -0.543 29.246 29.762 0.045 0.000 1.373 57 H HN 0.391 nan 8.280 nan 0.000 0.588 58 c N 0.921 119.374 118.600 -0.245 0.000 2.791 58 c HA 0.106 4.676 4.570 -0.000 0.000 0.270 58 c C 0.720 174.893 174.090 0.139 0.000 1.257 58 c CA -0.700 55.600 56.329 -0.047 0.000 1.699 58 c CB -2.048 40.371 42.510 -0.153 0.000 1.904 58 c HN 0.547 nan 8.230 nan 0.000 0.603 59 Y N 3.227 123.509 120.300 -0.030 0.000 2.810 59 Y HA 0.156 4.706 4.550 -0.000 0.000 0.332 59 Y C 0.361 176.258 175.900 -0.005 0.000 1.243 59 Y CA 1.096 59.189 58.100 -0.012 0.000 1.537 59 Y CB 0.087 38.518 38.460 -0.048 0.000 1.265 59 Y HN 0.259 nan 8.280 nan 0.000 0.572 60 K N 3.241 123.073 120.400 -0.948 0.000 2.543 60 K HA 0.160 4.480 4.320 -0.000 0.000 0.255 60 K C 0.450 176.454 176.600 -0.993 0.000 0.934 60 K CA -0.063 55.750 56.287 -0.789 0.000 0.810 60 K CB 1.979 34.231 32.500 -0.414 0.000 1.315 60 K HN 0.646 nan 8.250 nan 0.000 0.433 61 S N 1.590 116.898 115.700 -0.654 0.000 2.442 61 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 61 S C 0.617 175.101 174.600 -0.195 0.000 1.007 61 S CA 0.600 58.612 58.200 -0.313 0.000 0.965 61 S CB -0.423 62.738 63.200 -0.065 0.000 0.773 61 S HN 0.701 nan 8.310 nan 0.000 0.504 62 R N -0.185 120.196 120.500 -0.199 0.000 2.548 62 R HA 0.681 5.021 4.340 -0.000 0.000 0.280 62 R C -1.266 174.963 176.300 -0.119 0.000 1.061 62 R CA -0.907 55.118 56.100 -0.125 0.000 0.915 62 R CB 1.808 32.056 30.300 -0.086 0.000 1.210 62 R HN 0.183 nan 8.270 nan 0.000 0.442 63 V N -1.563 118.304 119.914 -0.079 0.000 3.159 63 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 63 V C -0.922 175.138 176.094 -0.058 0.000 1.190 63 V CA -0.999 61.276 62.300 -0.043 0.000 1.037 63 V CB 2.092 33.927 31.823 0.019 0.000 1.060 63 V HN 0.980 nan 8.190 nan 0.000 0.437 64 E N 1.090 121.245 120.200 -0.075 0.000 2.133 64 E HA 0.616 4.965 4.350 -0.000 0.000 0.274 64 E C -1.392 175.126 176.600 -0.138 0.000 0.930 64 E CA -0.719 55.622 56.400 -0.098 0.000 0.770 64 E CB 2.011 31.635 29.700 -0.127 0.000 1.104 64 E HN 0.719 nan 8.360 nan 0.000 0.403 65 V N 5.819 125.674 119.914 -0.097 0.000 2.406 65 V HA 0.305 4.425 4.120 -0.000 0.000 0.272 65 V C 0.134 176.176 176.094 -0.087 0.000 1.043 65 V CA -0.377 61.869 62.300 -0.090 0.000 0.915 65 V CB 0.824 32.627 31.823 -0.034 0.000 0.988 65 V HN 0.629 nan 8.190 nan 0.000 0.466 66 R N 5.305 125.714 120.500 -0.151 0.000 2.246 66 R HA 0.641 4.981 4.340 -0.000 0.000 0.332 66 R C -1.131 175.191 176.300 0.037 0.000 0.974 66 R CA -0.587 55.437 56.100 -0.126 0.000 0.837 66 R CB 1.116 31.139 30.300 -0.461 0.000 1.145 66 R HN 0.495 nan 8.270 nan 0.000 0.467 70 E N -0.184 120.232 120.200 0.361 0.000 2.277 70 E HA 0.504 4.854 4.350 -0.000 0.000 0.274 70 E C 0.277 177.148 176.600 0.452 0.000 1.022 70 E CA -0.471 56.134 56.400 0.342 0.000 0.853 70 E CB 2.411 32.191 29.700 0.134 0.000 1.086 70 E HN 0.337 nan 8.360 nan 0.000 0.397 71 H N 1.108 120.312 119.070 0.224 0.000 2.027 71 H HA 0.134 4.690 4.556 -0.000 0.000 0.209 71 H C -0.146 175.330 175.328 0.246 0.000 0.903 71 H CA 0.131 56.235 56.048 0.093 0.000 1.078 71 H CB 0.574 30.180 29.762 -0.260 0.000 1.248 71 H HN 0.296 nan 8.280 nan 0.000 0.432 72 N N 1.700 120.453 118.700 0.088 0.000 2.546 72 N HA 0.084 4.823 4.740 -0.000 0.000 0.238 72 N C 0.963 176.443 175.510 -0.050 0.000 0.984 72 N CA -0.143 52.911 53.050 0.008 0.000 0.935 72 N CB 0.420 38.935 38.487 0.047 0.000 1.122 72 N HN 0.603 nan 8.380 nan 0.000 0.510 73 I N -0.131 120.305 120.570 -0.224 0.000 2.850 73 I HA 0.009 4.179 4.170 -0.000 0.000 0.266 73 I C 0.941 176.959 176.117 -0.166 0.000 1.257 73 I CA 0.808 61.899 61.300 -0.348 0.000 1.465 73 I CB -0.009 37.534 38.000 -0.761 0.000 1.091 73 I HN 0.012 nan 8.210 nan 0.000 0.467 74 K N 1.100 121.444 120.400 -0.093 0.000 2.358 74 K HA 0.427 4.747 4.320 -0.000 0.000 0.197 74 K C -0.339 176.260 176.600 -0.001 0.000 1.025 74 K CA 0.041 56.305 56.287 -0.038 0.000 1.104 74 K CB 0.855 33.338 32.500 -0.029 0.000 0.855 74 K HN 0.176 nan 8.250 nan 0.000 0.531 75 V N 1.054 120.974 119.914 0.011 0.000 2.623 75 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 75 V C -0.442 175.676 176.094 0.040 0.000 1.054 75 V CA -0.842 61.475 62.300 0.028 0.000 0.882 75 V CB 2.205 34.048 31.823 0.034 0.000 1.002 75 V HN -0.023 nan 8.190 nan 0.000 0.424 76 T N 4.196 118.767 114.554 0.030 0.000 2.814 76 T HA 0.245 4.595 4.350 -0.000 0.000 0.297 76 T C 0.801 175.508 174.700 0.011 0.000 0.956 76 T CA -0.038 62.071 62.100 0.015 0.000 1.123 76 T CB 1.025 69.881 68.868 -0.019 0.000 0.902 76 T HN 0.817 nan 8.240 nan 0.000 0.528 77 E N 1.261 121.466 120.200 0.008 0.000 2.434 77 E HA 0.302 4.651 4.350 -0.000 0.000 0.207 77 E C 1.594 178.157 176.600 -0.061 0.000 0.929 77 E CA 0.150 56.554 56.400 0.007 0.000 1.001 77 E CB 0.601 30.347 29.700 0.076 0.000 1.016 77 E HN 0.899 nan 8.360 nan 0.000 0.502 78 G N 1.253 109.994 108.800 -0.097 0.000 2.176 78 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.232 78 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.232 78 G C 1.133 175.896 174.900 -0.227 0.000 0.986 78 G CA 0.602 45.620 45.100 -0.136 0.000 0.643 78 G HN 0.339 nan 8.290 nan 0.000 0.522 79 S N 0.066 115.566 115.700 -0.332 0.000 2.517 79 S HA 0.327 4.797 4.470 -0.000 0.000 0.214 79 S C 0.681 175.162 174.600 -0.198 0.000 0.991 79 S CA 0.664 58.526 58.200 -0.564 0.000 0.906 79 S CB 0.364 62.838 63.200 -1.211 0.000 0.789 79 S HN 0.638 nan 8.310 nan 0.000 0.513 80 E N 2.160 122.312 120.200 -0.080 0.000 2.349 80 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 80 E C -0.688 175.903 176.600 -0.016 0.000 1.064 80 E CA -0.355 56.068 56.400 0.037 0.000 0.886 80 E CB 0.242 30.034 29.700 0.153 0.000 1.036 80 E HN 0.456 nan 8.360 nan 0.000 0.413 81 Q N 1.093 120.964 119.800 0.119 0.000 2.292 81 Q HA 0.422 4.761 4.340 -0.000 0.000 0.270 81 Q C -1.188 175.029 176.000 0.360 0.000 1.024 81 Q CA -0.581 55.291 55.803 0.115 0.000 0.768 81 Q CB 1.473 30.268 28.738 0.094 0.000 1.250 81 Q HN 0.325 nan 8.270 nan 0.000 0.447 82 F N 3.286 123.226 119.950 -0.016 0.000 2.388 82 F HA 0.558 5.085 4.527 -0.000 0.000 0.358 82 F C -0.019 175.767 175.800 -0.023 0.000 1.122 82 F CA -1.386 56.599 58.000 -0.025 0.000 1.056 82 F CB 0.629 39.610 39.000 -0.032 0.000 1.155 82 F HN 0.354 nan 8.300 nan 0.000 0.461 83 I N 2.312 122.968 120.570 0.143 0.000 2.499 83 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 83 I C -0.162 175.965 176.117 0.017 0.000 1.048 83 I CA -0.555 60.783 61.300 0.063 0.000 1.062 83 I CB 2.163 40.186 38.000 0.040 0.000 1.238 83 I HN 0.356 nan 8.210 nan 0.000 0.426 84 S N 3.071 118.774 115.700 0.005 0.000 2.603 84 S HA 0.309 4.779 4.470 -0.000 0.000 0.268 84 S C 0.220 174.797 174.600 -0.038 0.000 1.317 84 S CA -0.839 57.349 58.200 -0.020 0.000 1.012 84 S CB 1.165 64.354 63.200 -0.018 0.000 0.926 84 S HN 0.730 nan 8.310 nan 0.000 0.539 85 S N 0.873 116.543 115.700 -0.049 0.000 2.565 85 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 85 S C 0.986 175.548 174.600 -0.064 0.000 1.309 85 S CA -0.417 57.745 58.200 -0.064 0.000 1.043 85 S CB 1.083 64.249 63.200 -0.056 0.000 0.939 85 S HN 0.736 nan 8.310 nan 0.000 0.504 86 S N 1.606 117.253 115.700 -0.088 0.000 2.492 86 S HA 0.241 4.710 4.470 -0.000 0.000 0.218 86 S C 0.398 174.967 174.600 -0.052 0.000 1.016 86 S CA -0.628 57.529 58.200 -0.071 0.000 0.916 86 S CB -0.428 62.718 63.200 -0.089 0.000 0.791 86 S HN 0.936 nan 8.310 nan 0.000 0.513 87 R N -0.275 120.191 120.500 -0.058 0.000 2.644 87 R HA 0.637 4.977 4.340 -0.000 0.000 0.257 87 R C -2.276 174.053 176.300 0.047 0.000 1.082 87 R CA -0.901 55.203 56.100 0.007 0.000 0.927 87 R CB 1.462 31.778 30.300 0.027 0.000 1.258 87 R HN -0.009 nan 8.270 nan 0.000 0.459 88 V N 3.487 123.470 119.914 0.115 0.000 2.376 88 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 88 V C -0.382 175.898 176.094 0.310 0.000 1.015 88 V CA -0.576 61.834 62.300 0.183 0.000 0.834 88 V CB 1.396 33.265 31.823 0.077 0.000 1.001 88 V HN 0.619 nan 8.190 nan 0.000 0.428 89 I N 4.830 125.574 120.570 0.290 0.000 2.359 89 I HA 0.501 4.671 4.170 -0.000 0.000 0.284 89 I C 0.495 176.788 176.117 0.294 0.000 1.018 89 I CA -0.441 61.026 61.300 0.278 0.000 1.173 89 I CB 1.184 39.338 38.000 0.255 0.000 1.326 89 I HN 0.458 nan 8.210 nan 0.000 0.462 90 R N 3.292 123.888 120.500 0.160 0.000 2.582 90 R HA 0.192 4.532 4.340 -0.000 0.000 0.271 90 R C 0.392 176.708 176.300 0.027 0.000 1.078 90 R CA -0.625 55.497 56.100 0.035 0.000 1.127 90 R CB 0.514 30.725 30.300 -0.147 0.000 1.038 90 R HN 0.511 nan 8.270 nan 0.000 0.500 91 H N 4.632 123.549 119.070 -0.254 0.000 3.034 91 H HA -0.012 4.544 4.556 -0.000 0.000 0.324 91 H C -1.503 173.678 175.328 -0.245 0.000 1.015 91 H CA -1.124 54.555 56.048 -0.616 0.000 1.429 91 H CB 1.243 30.546 29.762 -0.766 0.000 1.429 91 H HN 0.424 nan 8.280 nan 0.000 0.585 92 P HA -0.135 nan 4.420 nan 0.000 0.218 92 P C 0.062 177.356 177.300 -0.010 0.000 1.146 92 P CA 1.451 64.443 63.100 -0.180 0.000 0.813 92 P CB 0.249 31.843 31.700 -0.177 0.000 0.778 93 N N -2.204 116.608 118.700 0.188 0.000 2.251 93 N HA 0.023 4.763 4.740 -0.000 0.000 0.217 93 N C 0.059 175.661 175.510 0.153 0.000 1.124 93 N CA -0.520 52.646 53.050 0.194 0.000 0.843 93 N CB -0.405 38.207 38.487 0.207 0.000 1.024 93 N HN 0.093 nan 8.380 nan 0.000 0.501 94 Y N 2.911 123.237 120.300 0.042 0.000 2.712 94 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 94 Y C 0.143 176.024 175.900 -0.032 0.000 1.225 94 Y CA -0.607 57.475 58.100 -0.030 0.000 1.499 94 Y CB 0.353 38.786 38.460 -0.045 0.000 1.288 94 Y HN 0.003 nan 8.280 nan 0.000 0.575 95 S N 2.898 118.096 115.700 -0.836 0.000 2.672 95 S HA 0.341 4.811 4.470 -0.000 0.000 0.291 95 S C 0.313 174.352 174.600 -0.935 0.000 1.145 95 S CA -0.224 57.581 58.200 -0.659 0.000 1.013 95 S CB 1.162 64.203 63.200 -0.265 0.000 1.017 95 S HN 0.844 nan 8.310 nan 0.000 0.487 96 S N 2.660 117.914 115.700 -0.743 0.000 2.414 96 S HA -0.145 4.324 4.470 -0.000 0.000 0.227 96 S C 1.748 176.163 174.600 -0.309 0.000 1.022 96 S CA 0.847 58.758 58.200 -0.481 0.000 0.958 96 S CB -1.236 61.875 63.200 -0.149 0.000 0.797 96 S HN 1.086 nan 8.310 nan 0.000 0.493 97 Y N 3.848 123.995 120.300 -0.256 0.000 2.207 97 Y HA -0.044 4.506 4.550 -0.000 0.000 0.287 97 Y C 1.532 177.281 175.900 -0.251 0.000 1.156 97 Y CA 1.384 59.363 58.100 -0.202 0.000 1.182 97 Y CB -1.198 37.172 38.460 -0.151 0.000 0.979 97 Y HN 0.616 nan 8.280 nan 0.000 0.521 98 N N 0.374 118.392 118.700 -1.137 0.000 2.177 98 N HA 0.180 4.920 4.740 -0.000 0.000 0.218 98 N C -0.092 174.984 175.510 -0.724 0.000 1.182 98 N CA 0.328 52.834 53.050 -0.907 0.000 0.882 98 N CB -0.016 37.873 38.487 -0.997 0.000 1.052 98 N HN 0.350 nan 8.380 nan 0.000 0.519 99 I N 0.450 120.649 120.570 -0.619 0.000 6.697 99 I HA -0.291 3.879 4.170 -0.000 0.000 0.126 99 I C -0.798 175.208 176.117 -0.185 0.000 1.764 99 I CA 0.503 61.576 61.300 -0.379 0.000 2.245 99 I CB -1.746 35.960 38.000 -0.490 0.000 3.404 99 I HN 0.368 nan 8.210 nan 0.000 0.228 100 D N 2.458 122.713 120.400 -0.242 0.000 2.210 100 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 100 D C 0.823 177.136 176.300 0.022 0.000 1.062 100 D CA 0.091 54.035 54.000 -0.094 0.000 0.891 100 D CB 0.585 41.286 40.800 -0.166 0.000 1.186 100 D HN 0.272 nan 8.370 nan 0.000 0.432 101 N N 2.387 121.139 118.700 0.086 0.000 2.754 101 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 101 N C -0.912 174.580 175.510 -0.030 0.000 1.093 101 N CA 0.418 53.466 53.050 -0.004 0.000 0.699 101 N CB -1.068 37.326 38.487 -0.156 0.000 1.016 101 N HN 0.511 nan 8.380 nan 0.000 0.552 102 D N 1.199 121.645 120.400 0.076 0.000 2.671 102 D HA 0.327 4.967 4.640 -0.000 0.000 0.228 102 D C 0.080 176.309 176.300 -0.119 0.000 1.102 102 D CA 0.195 54.238 54.000 0.071 0.000 1.044 102 D CB -0.312 40.617 40.800 0.214 0.000 1.113 102 D HN 0.494 nan 8.370 nan 0.000 0.480 103 I N 1.376 121.782 120.570 -0.274 0.000 2.722 103 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 103 I C -1.502 174.519 176.117 -0.160 0.000 1.161 103 I CA -0.954 60.181 61.300 -0.277 0.000 1.032 103 I CB 1.842 39.496 38.000 -0.576 0.000 1.244 103 I HN 0.060 nan 8.210 nan 0.000 0.421 104 M N 7.468 127.066 119.600 -0.003 0.000 2.470 104 M HA 0.532 5.012 4.480 -0.000 0.000 0.285 104 M C -2.322 174.105 176.300 0.212 0.000 1.213 104 M CA -0.624 54.757 55.300 0.136 0.000 0.901 104 M CB 2.347 34.989 32.600 0.069 0.000 1.718 104 M HN 0.503 nan 8.290 nan 0.000 0.469 105 L N 4.596 125.994 121.223 0.291 0.000 2.329 105 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 105 L C -1.186 175.876 176.870 0.319 0.000 1.014 105 L CA -0.741 54.254 54.840 0.257 0.000 0.814 105 L CB 2.107 44.209 42.059 0.072 0.000 1.257 105 L HN 0.692 nan 8.230 nan 0.000 0.424 106 I N 3.396 124.158 120.570 0.321 0.000 2.382 106 I HA 0.293 4.462 4.170 -0.000 0.000 0.286 106 I C -0.242 175.914 176.117 0.066 0.000 1.002 106 I CA -0.591 60.817 61.300 0.179 0.000 1.135 106 I CB 1.816 39.866 38.000 0.083 0.000 1.288 106 I HN 0.466 nan 8.210 nan 0.000 0.448 107 K N 7.098 127.359 120.400 -0.232 0.000 2.258 107 K HA 0.492 4.812 4.320 -0.000 0.000 0.284 107 K C -0.662 175.705 176.600 -0.389 0.000 1.051 107 K CA -0.482 55.335 56.287 -0.783 0.000 0.923 107 K CB 0.806 32.671 32.500 -1.059 0.000 1.046 107 K HN 0.551 nan 8.250 nan 0.000 0.474 108 L N 3.365 124.383 121.223 -0.341 0.000 2.439 108 L HA 0.019 4.359 4.340 -0.000 0.000 0.269 108 L C 1.625 178.408 176.870 -0.145 0.000 1.179 108 L CA -0.128 54.612 54.840 -0.166 0.000 0.828 108 L CB 1.265 43.261 42.059 -0.105 0.000 1.106 108 L HN 0.898 nan 8.230 nan 0.000 0.467 109 S N 1.077 116.725 115.700 -0.086 0.000 2.428 109 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 109 S C 0.363 174.932 174.600 -0.052 0.000 1.014 109 S CA 0.328 58.488 58.200 -0.066 0.000 0.957 109 S CB -0.128 63.046 63.200 -0.043 0.000 0.784 109 S HN 0.719 nan 8.310 nan 0.000 0.499 110 K N 0.225 120.600 120.400 -0.042 0.000 2.502 110 K HA 0.662 4.981 4.320 -0.000 0.000 0.257 110 K C -3.668 172.919 176.600 -0.020 0.000 0.938 110 K CA -2.438 53.832 56.287 -0.028 0.000 0.819 110 K CB 1.309 33.800 32.500 -0.016 0.000 1.333 110 K HN -0.179 nan 8.250 nan 0.000 0.434 111 P HA -0.002 nan 4.420 nan 0.000 0.266 111 P C -0.791 176.521 177.300 0.021 0.000 1.195 111 P CA -0.115 62.989 63.100 0.007 0.000 0.768 111 P CB 0.764 32.471 31.700 0.011 0.000 0.838 112 A N 2.751 125.594 122.820 0.038 0.000 2.351 112 A HA 0.422 4.742 4.320 -0.000 0.000 0.257 112 A C 0.105 177.719 177.584 0.049 0.000 1.087 112 A CA 0.077 52.145 52.037 0.052 0.000 0.798 112 A CB -0.183 18.861 19.000 0.072 0.000 1.033 112 A HN 0.487 nan 8.150 nan 0.000 0.488 113 T N 3.025 117.609 114.554 0.050 0.000 2.733 113 T HA 0.464 4.814 4.350 -0.000 0.000 0.294 113 T C 0.001 174.733 174.700 0.054 0.000 0.956 113 T CA -0.068 62.059 62.100 0.044 0.000 0.987 113 T CB 0.021 68.909 68.868 0.035 0.000 0.920 113 T HN 0.420 nan 8.240 nan 0.000 0.470 114 L N 4.944 126.196 121.223 0.047 0.000 2.349 114 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 114 L C 0.549 177.434 176.870 0.024 0.000 1.115 114 L CA -0.587 54.281 54.840 0.047 0.000 0.820 114 L CB 0.106 42.193 42.059 0.047 0.000 1.135 114 L HN 0.755 nan 8.230 nan 0.000 0.445 115 N N -0.620 118.086 118.700 0.011 0.000 3.517 115 N HA 0.114 4.854 4.740 -0.000 0.000 0.329 115 N C 0.262 175.692 175.510 -0.134 0.000 1.569 115 N CA -0.547 52.473 53.050 -0.049 0.000 0.852 115 N CB 0.120 38.594 38.487 -0.021 0.000 1.955 115 N HN 0.212 nan 8.380 nan 0.000 0.555 116 T N -0.683 113.677 114.554 -0.323 0.000 2.849 116 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 116 T C 0.460 174.819 174.700 -0.569 0.000 1.066 116 T CA 1.757 63.539 62.100 -0.528 0.000 1.130 116 T CB -0.489 67.873 68.868 -0.844 0.000 0.864 116 T HN 0.473 nan 8.240 nan 0.000 0.481 117 Y N -0.444 119.792 120.300 -0.107 0.000 2.498 117 Y HA 0.432 4.982 4.550 -0.000 0.000 0.259 117 Y C 0.600 176.525 175.900 0.042 0.000 1.086 117 Y CA -0.670 57.363 58.100 -0.112 0.000 1.287 117 Y CB 0.597 38.885 38.460 -0.287 0.000 1.146 117 Y HN -0.085 nan 8.280 nan 0.000 0.523 118 V N 2.389 122.398 119.914 0.159 0.000 2.409 118 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 118 V C -0.813 175.348 176.094 0.112 0.000 1.017 118 V CA -0.699 61.691 62.300 0.150 0.000 0.841 118 V CB 1.458 33.367 31.823 0.143 0.000 1.003 118 V HN 0.004 nan 8.190 nan 0.000 0.426 119 Q N 5.084 124.963 119.800 0.131 0.000 2.345 119 Q HA 0.526 4.866 4.340 -0.000 0.000 0.275 119 Q C -2.850 173.247 176.000 0.163 0.000 1.063 119 Q CA -1.852 54.025 55.803 0.123 0.000 0.819 119 Q CB 3.405 32.206 28.738 0.106 0.000 1.356 119 Q HN 0.368 nan 8.270 nan 0.000 0.418 120 P HA 0.266 nan 4.420 nan 0.000 0.276 120 P C -0.686 176.681 177.300 0.112 0.000 1.261 120 P CA -0.506 62.678 63.100 0.140 0.000 0.800 120 P CB 0.874 32.640 31.700 0.110 0.000 1.066 121 V N 0.183 120.138 119.914 0.069 0.000 2.628 121 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 121 V C -0.368 175.714 176.094 -0.020 0.000 1.045 121 V CA -1.006 61.258 62.300 -0.059 0.000 0.905 121 V CB 1.301 32.934 31.823 -0.316 0.000 0.997 121 V HN 0.762 nan 8.190 nan 0.000 0.436 122 A N 6.447 129.251 122.820 -0.026 0.000 2.371 122 A HA 0.631 4.951 4.320 -0.000 0.000 0.257 122 A C -0.195 177.385 177.584 -0.007 0.000 1.089 122 A CA -0.435 51.599 52.037 -0.005 0.000 0.794 122 A CB 0.228 19.226 19.000 -0.004 0.000 1.029 122 A HN 0.904 nan 8.150 nan 0.000 0.488 123 L N 3.304 124.533 121.223 0.009 0.000 2.397 123 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 123 L C -1.678 175.201 176.870 0.016 0.000 1.148 123 L CA -1.591 53.263 54.840 0.023 0.000 0.825 123 L CB 0.911 42.987 42.059 0.028 0.000 1.117 123 L HN 0.556 nan 8.230 nan 0.000 0.456 124 P HA 0.066 nan 4.420 nan 0.000 0.271 124 P C -0.291 177.014 177.300 0.008 0.000 1.216 124 P CA -0.342 62.763 63.100 0.008 0.000 0.771 124 P CB 0.736 32.441 31.700 0.009 0.000 0.864 128 c N 2.709 121.270 118.600 -0.066 0.000 2.527 128 c HA 0.773 5.343 4.570 -0.000 0.000 0.396 128 c C 1.184 175.198 174.090 -0.125 0.000 1.289 128 c CA -0.578 55.690 56.329 -0.102 0.000 2.047 128 c CB -0.478 41.971 42.510 -0.102 0.000 2.568 128 c HN 0.896 nan 8.230 nan 0.000 0.573 129 A N 5.960 128.673 122.820 -0.179 0.000 2.388 129 A HA 0.660 4.980 4.320 -0.000 0.000 0.257 129 A C -1.417 176.053 177.584 -0.190 0.000 1.095 129 A CA -0.637 51.294 52.037 -0.178 0.000 0.791 129 A CB -0.109 18.765 19.000 -0.210 0.000 1.029 129 A HN 0.813 nan 8.150 nan 0.000 0.489 133 G N 0.198 108.968 108.800 -0.050 0.000 2.299 133 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.237 133 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.237 133 G C 0.617 175.486 174.900 -0.051 0.000 1.027 133 G CA 0.707 45.781 45.100 -0.043 0.000 0.619 133 G HN 1.886 nan 8.290 nan 0.000 0.513 134 T N 2.257 116.771 114.554 -0.068 0.000 2.908 134 T HA 0.382 4.732 4.350 -0.000 0.000 0.301 134 T C 0.425 175.087 174.700 -0.063 0.000 1.019 134 T CA 0.856 62.914 62.100 -0.070 0.000 1.152 134 T CB 1.075 69.884 68.868 -0.099 0.000 0.966 134 T HN 0.447 nan 8.240 nan 0.000 0.540 135 M N 4.141 123.717 119.600 -0.040 0.000 2.180 135 M HA 0.412 4.892 4.480 -0.000 0.000 0.358 135 M C -0.883 175.403 176.300 -0.023 0.000 1.233 135 M CA -0.192 55.095 55.300 -0.022 0.000 1.114 135 M CB -0.144 32.459 32.600 0.005 0.000 1.594 135 M HN 0.749 nan 8.290 nan 0.000 0.467 136 c N 1.456 120.042 118.600 -0.022 0.000 3.108 136 c HA 0.870 5.440 4.570 -0.000 0.000 0.321 136 c C -0.390 173.704 174.090 0.007 0.000 1.357 136 c CA -0.727 55.589 56.329 -0.021 0.000 1.562 136 c CB 2.559 45.036 42.510 -0.055 0.000 2.003 136 c HN 0.830 nan 8.230 nan 0.000 0.460 137 T N 0.854 115.415 114.554 0.012 0.000 2.841 137 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 137 T C -0.946 173.758 174.700 0.007 0.000 1.000 137 T CA -0.329 61.790 62.100 0.031 0.000 0.977 137 T CB 1.633 70.537 68.868 0.060 0.000 0.979 137 T HN 0.598 nan 8.240 nan 0.000 0.446 138 V N 3.086 122.996 119.914 -0.007 0.000 2.680 138 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 138 V C -0.802 175.259 176.094 -0.055 0.000 1.052 138 V CA -0.362 61.934 62.300 -0.007 0.000 0.908 138 V CB 1.986 33.815 31.823 0.010 0.000 1.001 138 V HN 1.133 nan 8.190 nan 0.000 0.431 139 S N 3.731 119.387 115.700 -0.073 0.000 2.588 139 S HA 1.034 5.503 4.470 -0.000 0.000 0.275 139 S C -0.383 174.078 174.600 -0.232 0.000 1.130 139 S CA -0.173 57.906 58.200 -0.202 0.000 0.855 139 S CB 1.855 64.901 63.200 -0.256 0.000 1.116 139 S HN 1.870 nan 8.310 nan 0.000 0.472 140 G N -0.322 108.243 108.800 -0.391 0.000 2.328 140 G HA2 0.419 4.379 3.960 -0.000 0.000 0.295 140 G HA3 0.419 4.379 3.960 -0.000 0.000 0.295 140 G C -1.460 173.137 174.900 -0.506 0.000 1.413 140 G CA -0.785 44.080 45.100 -0.391 0.000 0.817 140 G HN 0.635 nan 8.290 nan 0.000 0.546 141 W N 1.189 122.397 121.300 -0.154 0.000 3.067 141 W HA 0.411 5.071 4.660 -0.000 0.000 0.417 141 W C 0.947 177.386 176.519 -0.132 0.000 1.029 141 W CA -0.136 57.050 57.345 -0.265 0.000 1.992 141 W CB 0.828 29.901 29.460 -0.645 0.000 1.122 141 W HN 0.787 nan 8.180 nan 0.000 0.681 142 G N 1.002 109.878 108.800 0.127 0.000 2.563 142 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.283 142 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.283 142 G C -0.056 174.898 174.900 0.090 0.000 1.309 142 G CA -0.483 44.707 45.100 0.150 0.000 1.022 142 G HN -0.092 nan 8.290 nan 0.000 0.501 143 N N -0.687 118.068 118.700 0.092 0.000 2.412 143 N HA 0.022 4.762 4.740 -0.000 0.000 0.254 143 N C 1.454 176.992 175.510 0.046 0.000 1.232 143 N CA 0.761 53.851 53.050 0.066 0.000 0.880 143 N CB 1.131 39.659 38.487 0.068 0.000 1.076 143 N HN 0.487 nan 8.380 nan 0.000 0.458 144 T N 0.437 115.012 114.554 0.034 0.000 3.001 144 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 144 T C 0.981 175.696 174.700 0.026 0.000 1.040 144 T CA -0.176 61.937 62.100 0.022 0.000 0.985 144 T CB -0.141 68.733 68.868 0.009 0.000 1.011 144 T HN 0.607 nan 8.240 nan 0.000 0.509 148 S N 2.021 117.730 115.700 0.015 0.000 2.383 148 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 148 S C 1.649 176.257 174.600 0.014 0.000 1.026 148 S CA 1.932 60.141 58.200 0.014 0.000 0.981 148 S CB -0.227 62.981 63.200 0.012 0.000 0.818 148 S HN 0.850 nan 8.310 nan 0.000 0.472 149 T N 1.287 115.850 114.554 0.014 0.000 3.055 149 T HA 0.291 4.641 4.350 -0.000 0.000 0.265 149 T C 0.574 175.284 174.700 0.017 0.000 1.111 149 T CA 0.657 62.766 62.100 0.016 0.000 1.118 149 T CB -0.002 68.876 68.868 0.016 0.000 0.909 149 T HN 0.324 nan 8.240 nan 0.000 0.501 150 A N 2.099 124.928 122.820 0.015 0.000 2.258 150 A HA 0.494 4.814 4.320 -0.000 0.000 0.316 150 A C -0.677 176.912 177.584 0.008 0.000 1.279 150 A CA -0.717 51.326 52.037 0.010 0.000 0.876 150 A CB 0.396 19.399 19.000 0.006 0.000 1.170 150 A HN 0.101 nan 8.150 nan 0.000 0.520 151 D N 2.728 123.131 120.400 0.006 0.000 2.365 151 D HA 0.184 4.824 4.640 -0.000 0.000 0.237 151 D C 1.438 177.741 176.300 0.005 0.000 1.190 151 D CA 0.510 54.515 54.000 0.008 0.000 0.867 151 D CB 0.948 41.755 40.800 0.011 0.000 1.050 151 D HN 0.444 nan 8.370 nan 0.000 0.491 152 S N 3.301 119.013 115.700 0.020 0.000 2.500 152 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 152 S C 1.293 175.959 174.600 0.111 0.000 0.989 152 S CA 0.327 58.552 58.200 0.042 0.000 0.951 152 S CB -0.101 63.131 63.200 0.054 0.000 0.759 152 S HN 0.428 nan 8.310 nan 0.000 0.523 153 N N 2.240 120.981 118.700 0.069 0.000 2.457 153 N HA 0.023 4.763 4.740 -0.000 0.000 0.180 153 N C 0.058 175.641 175.510 0.122 0.000 1.050 153 N CA 0.731 53.819 53.050 0.064 0.000 0.906 153 N CB -0.007 38.480 38.487 -0.000 0.000 0.968 153 N HN 0.713 nan 8.380 nan 0.000 0.445 154 K N 0.849 121.269 120.400 0.034 0.000 2.244 154 K HA 0.236 4.556 4.320 -0.000 0.000 0.260 154 K C -0.360 176.046 176.600 -0.324 0.000 0.951 154 K CA -1.017 55.153 56.287 -0.195 0.000 0.826 154 K CB 2.122 34.467 32.500 -0.259 0.000 1.108 154 K HN -0.192 nan 8.250 nan 0.000 0.433 155 L N 2.958 123.825 121.223 -0.593 0.000 2.667 155 L HA -0.119 4.221 4.340 -0.000 0.000 0.278 155 L C -0.264 176.308 176.870 -0.497 0.000 1.217 155 L CA 1.253 55.576 54.840 -0.861 0.000 0.935 155 L CB 0.032 41.602 42.059 -0.815 0.000 1.193 155 L HN 0.483 nan 8.230 nan 0.000 0.493 156 Q N 4.574 124.072 119.800 -0.504 0.000 2.245 156 Q HA 0.411 4.751 4.340 -0.000 0.000 0.256 156 Q C -0.804 174.943 176.000 -0.421 0.000 0.942 156 Q CA -0.384 55.199 55.803 -0.367 0.000 0.896 156 Q CB 1.901 30.486 28.738 -0.255 0.000 1.272 156 Q HN 0.696 nan 8.270 nan 0.000 0.442 157 c N 2.035 120.288 118.600 -0.577 0.000 2.614 157 c HA 0.835 5.405 4.570 -0.000 0.000 0.320 157 c C -0.683 173.026 174.090 -0.636 0.000 1.200 157 c CA -0.557 55.366 56.329 -0.677 0.000 1.700 157 c CB 1.518 43.480 42.510 -0.914 0.000 2.275 157 c HN 0.800 nan 8.230 nan 0.000 0.492 158 L N 3.468 124.543 121.223 -0.247 0.000 2.549 158 L HA 0.499 4.839 4.340 -0.000 0.000 0.259 158 L C -1.455 175.487 176.870 0.121 0.000 0.934 158 L CA -0.085 54.768 54.840 0.022 0.000 0.865 158 L CB 1.622 43.699 42.059 0.029 0.000 1.352 158 L HN 0.649 nan 8.230 nan 0.000 0.410 159 N N 5.439 124.273 118.700 0.223 0.000 2.438 159 N HA 0.700 5.440 4.740 -0.000 0.000 0.282 159 N C -1.055 174.578 175.510 0.205 0.000 1.037 159 N CA -0.148 53.010 53.050 0.179 0.000 0.942 159 N CB 1.921 40.512 38.487 0.174 0.000 1.136 159 N HN 0.692 nan 8.380 nan 0.000 0.481 160 I N -1.246 119.375 120.570 0.083 0.000 2.619 160 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 160 I C -2.915 173.132 176.117 -0.116 0.000 1.100 160 I CA -2.405 58.872 61.300 -0.039 0.000 1.043 160 I CB 3.038 41.007 38.000 -0.053 0.000 1.239 160 I HN 0.177 nan 8.210 nan 0.000 0.420 161 P HA 0.398 nan 4.420 nan 0.000 0.286 161 P C -0.455 176.767 177.300 -0.131 0.000 1.261 161 P CA -0.298 62.711 63.100 -0.153 0.000 0.821 161 P CB 1.623 33.228 31.700 -0.158 0.000 1.013 162 I N 2.892 123.412 120.570 -0.084 0.000 2.556 162 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 162 I C 0.991 177.096 176.117 -0.020 0.000 1.114 162 I CA -0.185 61.094 61.300 -0.034 0.000 1.418 162 I CB 0.059 37.979 38.000 -0.133 0.000 1.394 162 I HN 0.149 nan 8.210 nan 0.000 0.552 163 L N 5.311 126.554 121.223 0.035 0.000 2.439 163 L HA 0.285 4.625 4.340 -0.000 0.000 0.259 163 L C 0.822 177.719 176.870 0.045 0.000 1.129 163 L CA -0.535 54.315 54.840 0.017 0.000 0.803 163 L CB 1.193 43.259 42.059 0.011 0.000 1.161 163 L HN 0.686 nan 8.230 nan 0.000 0.462 164 S N -0.400 115.318 115.700 0.031 0.000 2.593 164 S HA -0.019 4.451 4.470 -0.000 0.000 0.269 164 S C 0.769 175.427 174.600 0.097 0.000 1.334 164 S CA -0.350 57.888 58.200 0.063 0.000 1.015 164 S CB 0.467 63.695 63.200 0.048 0.000 0.912 164 S HN 0.589 nan 8.310 nan 0.000 0.541 165 Y N 2.283 122.595 120.300 0.021 0.000 2.207 165 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 165 Y C 2.560 178.476 175.900 0.027 0.000 1.156 165 Y CA 2.137 60.256 58.100 0.032 0.000 1.182 165 Y CB -0.837 37.637 38.460 0.024 0.000 0.979 165 Y HN 0.855 nan 8.280 nan 0.000 0.521 166 S N -0.969 114.695 115.700 -0.060 0.000 2.387 166 S HA -0.168 4.301 4.470 -0.000 0.000 0.226 166 S C 1.776 176.292 174.600 -0.140 0.000 1.026 166 S CA 1.285 59.403 58.200 -0.136 0.000 0.972 166 S CB -0.524 62.671 63.200 -0.008 0.000 0.814 166 S HN 0.490 nan 8.310 nan 0.000 0.477 167 D N 0.749 121.100 120.400 -0.081 0.000 2.178 167 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 167 D C 2.109 178.348 176.300 -0.101 0.000 0.974 167 D CA 0.849 54.804 54.000 -0.076 0.000 0.841 167 D CB -0.452 40.323 40.800 -0.042 0.000 0.953 167 D HN 0.492 nan 8.370 nan 0.000 0.478 168 c N 0.996 119.535 118.600 -0.103 0.000 2.462 168 c HA -0.061 4.509 4.570 -0.000 0.000 0.278 168 c C 2.437 176.462 174.090 -0.109 0.000 1.253 168 c CA 0.819 57.106 56.329 -0.071 0.000 1.713 168 c CB -1.193 41.306 42.510 -0.019 0.000 2.049 168 c HN 0.344 nan 8.230 nan 0.000 0.477 169 N N 0.647 119.180 118.700 -0.278 0.000 2.223 169 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 169 N C 1.667 177.082 175.510 -0.159 0.000 1.016 169 N CA 1.239 54.135 53.050 -0.257 0.000 0.863 169 N CB -0.789 37.384 38.487 -0.523 0.000 0.983 169 N HN 0.699 nan 8.380 nan 0.000 0.429 170 N N 0.298 118.899 118.700 -0.166 0.000 2.142 170 N HA -0.074 4.665 4.740 -0.000 0.000 0.186 170 N C 1.318 176.725 175.510 -0.172 0.000 1.023 170 N CA 1.046 54.015 53.050 -0.134 0.000 0.852 170 N CB 0.050 38.470 38.487 -0.112 0.000 0.998 170 N HN 0.136 nan 8.380 nan 0.000 0.424 171 S N -0.574 114.981 115.700 -0.242 0.000 2.383 171 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 171 S C -0.114 174.029 174.600 -0.762 0.000 1.026 171 S CA 0.958 58.860 58.200 -0.496 0.000 0.981 171 S CB -0.077 62.776 63.200 -0.578 0.000 0.818 171 S HN 0.404 nan 8.310 nan 0.000 0.472 172 Y N 0.726 120.950 120.300 -0.126 0.000 2.584 172 Y HA 0.396 4.946 4.550 -0.000 0.000 0.358 172 Y C -2.983 172.890 175.900 -0.045 0.000 1.028 172 Y CA -3.208 54.835 58.100 -0.095 0.000 1.148 172 Y CB 0.108 38.538 38.460 -0.049 0.000 1.126 172 Y HN -0.000 nan 8.280 nan 0.000 0.658 173 P HA 0.079 nan 4.420 nan 0.000 0.263 173 P C 1.069 178.405 177.300 0.061 0.000 1.195 173 P CA 1.427 64.542 63.100 0.025 0.000 0.762 173 P CB 0.748 32.449 31.700 0.003 0.000 0.799 174 G N 3.225 112.057 108.800 0.053 0.000 2.196 174 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.268 174 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.268 174 G C 0.746 175.695 174.900 0.082 0.000 0.975 174 G CA 0.414 45.553 45.100 0.066 0.000 0.648 174 G HN 0.503 nan 8.290 nan 0.000 0.538 175 M N -0.080 119.588 119.600 0.114 0.000 2.428 175 M HA 0.317 4.797 4.480 -0.000 0.000 0.239 175 M C 0.283 176.678 176.300 0.159 0.000 1.121 175 M CA 0.352 55.722 55.300 0.116 0.000 1.019 175 M CB 0.404 33.106 32.600 0.170 0.000 1.485 175 M HN 0.053 nan 8.290 nan 0.000 0.484 176 I N 1.834 122.500 120.570 0.159 0.000 2.315 176 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 176 I C 0.935 177.154 176.117 0.171 0.000 1.006 176 I CA -0.011 61.392 61.300 0.173 0.000 1.265 176 I CB 0.488 38.567 38.000 0.132 0.000 1.387 176 I HN 0.157 nan 8.210 nan 0.000 0.475 177 T N 2.314 116.955 114.554 0.145 0.000 2.880 177 T HA 0.234 4.584 4.350 -0.000 0.000 0.279 177 T C 1.154 175.922 174.700 0.113 0.000 0.990 177 T CA -0.586 61.578 62.100 0.106 0.000 0.938 177 T CB 0.790 69.689 68.868 0.051 0.000 1.206 177 T HN 0.539 nan 8.240 nan 0.000 0.573 178 N N 0.278 119.008 118.700 0.050 0.000 2.453 178 N HA 0.051 4.791 4.740 -0.000 0.000 0.183 178 N C 1.291 176.801 175.510 0.000 0.000 1.041 178 N CA 0.957 54.010 53.050 0.006 0.000 0.900 178 N CB -0.524 37.931 38.487 -0.053 0.000 0.961 178 N HN 0.750 nan 8.380 nan 0.000 0.443 179 A N -0.470 122.368 122.820 0.030 0.000 2.370 179 A HA 0.406 4.726 4.320 -0.000 0.000 0.238 179 A C 0.241 177.942 177.584 0.196 0.000 1.289 179 A CA -0.306 51.776 52.037 0.074 0.000 0.885 179 A CB -0.338 18.758 19.000 0.159 0.000 0.961 179 A HN 0.287 nan 8.150 nan 0.000 0.499 180 M N -0.650 119.060 119.600 0.182 0.000 2.619 180 M HA 0.734 5.214 4.480 -0.000 0.000 0.297 180 M C -1.023 175.424 176.300 0.244 0.000 1.229 180 M CA -0.801 54.591 55.300 0.154 0.000 0.860 180 M CB 2.316 34.985 32.600 0.116 0.000 1.741 180 M HN 0.324 nan 8.290 nan 0.000 0.462 181 F N -1.362 118.645 119.950 0.094 0.000 2.654 181 F HA 0.783 5.309 4.527 -0.000 0.000 0.308 181 F C -1.579 174.272 175.800 0.086 0.000 1.108 181 F CA -1.211 56.843 58.000 0.090 0.000 0.957 181 F CB 0.715 39.762 39.000 0.079 0.000 1.309 181 F HN 0.542 nan 8.300 nan 0.000 0.446 182 c N 2.251 120.988 118.600 0.228 0.000 2.364 182 c HA 0.941 5.510 4.570 -0.000 0.000 0.356 182 c C 0.125 174.371 174.090 0.260 0.000 1.201 182 c CA -0.023 56.381 56.329 0.125 0.000 2.227 182 c CB 0.681 43.225 42.510 0.056 0.000 2.387 182 c HN 1.093 nan 8.230 nan 0.000 0.546 183 A N 2.096 125.040 122.820 0.207 0.000 2.611 183 A HA 0.575 4.895 4.320 -0.000 0.000 0.282 183 A C -1.406 176.191 177.584 0.022 0.000 1.114 183 A CA -0.410 51.680 52.037 0.088 0.000 0.800 183 A CB 0.102 19.093 19.000 -0.015 0.000 1.325 183 A HN 0.767 nan 8.150 nan 0.000 0.411 184 Y N 2.825 123.153 120.300 0.046 0.000 2.436 184 Y HA 0.262 4.812 4.550 -0.000 0.000 0.343 184 Y C 1.391 177.301 175.900 0.018 0.000 1.008 184 Y CA -0.268 57.849 58.100 0.029 0.000 1.241 184 Y CB 0.759 39.236 38.460 0.029 0.000 1.153 184 Y HN 0.653 nan 8.280 nan 0.000 0.521 185 L N 2.173 123.458 121.223 0.104 0.000 2.191 185 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 185 L C 2.241 179.151 176.870 0.067 0.000 1.103 185 L CA 1.037 55.907 54.840 0.051 0.000 0.769 185 L CB -0.189 41.877 42.059 0.012 0.000 0.908 185 L HN 0.699 nan 8.230 nan 0.000 0.438 186 E N 1.119 121.381 120.200 0.104 0.000 2.418 186 E HA -0.007 4.343 4.350 -0.000 0.000 0.197 186 E C 0.915 177.555 176.600 0.066 0.000 1.026 186 E CA 0.825 57.267 56.400 0.069 0.000 0.862 186 E CB -0.305 29.431 29.700 0.059 0.000 0.799 186 E HN 0.301 nan 8.360 nan 0.000 0.518 187 G N 1.985 110.847 108.800 0.103 0.000 3.402 187 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 187 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 187 G C -0.737 174.199 174.900 0.060 0.000 0.983 187 G CA -0.223 44.929 45.100 0.087 0.000 0.821 187 G HN 0.218 nan 8.290 nan 0.000 0.500 188 K N 0.678 121.106 120.400 0.047 0.000 6.729 188 K HA -0.058 4.262 4.320 -0.000 0.000 0.698 188 K C -0.261 176.461 176.600 0.204 0.000 2.405 188 K CA 1.669 58.012 56.287 0.093 0.000 1.737 188 K CB -0.104 32.394 32.500 -0.003 0.000 1.870 188 K HN 1.103 nan 8.250 nan 0.000 0.294 189 D N -0.235 120.256 120.400 0.151 0.000 2.764 189 D HA 0.255 4.895 4.640 -0.000 0.000 0.293 189 D C -1.100 175.272 176.300 0.119 0.000 1.287 189 D CA 0.161 54.254 54.000 0.154 0.000 0.768 189 D CB 1.163 42.039 40.800 0.127 0.000 1.288 189 D HN 0.370 nan 8.370 nan 0.000 0.426 190 S N -0.460 115.318 115.700 0.131 0.000 2.669 190 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 190 S C -0.005 174.637 174.600 0.071 0.000 1.225 190 S CA -0.474 57.789 58.200 0.104 0.000 0.991 190 S CB 1.360 64.650 63.200 0.151 0.000 0.987 190 S HN 0.687 nan 8.310 nan 0.000 0.552 191 c N 0.005 118.647 118.600 0.071 0.000 3.340 191 c HA 0.473 5.043 4.570 -0.000 0.000 0.333 191 c C -0.864 173.284 174.090 0.097 0.000 1.464 191 c CA -0.580 55.794 56.329 0.075 0.000 1.337 191 c CB 1.150 43.703 42.510 0.071 0.000 1.740 191 c HN 1.023 nan 8.230 nan 0.000 0.450 192 Q N 0.695 120.560 119.800 0.107 0.000 2.304 192 Q HA 0.353 4.693 4.340 -0.000 0.000 0.301 192 Q C 1.089 177.185 176.000 0.159 0.000 1.063 192 Q CA 1.591 57.475 55.803 0.135 0.000 0.947 192 Q CB 0.365 29.177 28.738 0.123 0.000 1.201 192 Q HN 1.333 nan 8.270 nan 0.000 0.389 193 G N 2.798 111.709 108.800 0.186 0.000 2.254 193 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.225 193 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.225 193 G C 0.443 175.511 174.900 0.280 0.000 1.003 193 G CA 0.176 45.423 45.100 0.246 0.000 0.622 193 G HN 0.678 nan 8.290 nan 0.000 0.507 194 D N 1.215 121.728 120.400 0.188 0.000 2.333 194 D HA 0.176 4.816 4.640 -0.000 0.000 0.208 194 D C 1.384 177.758 176.300 0.124 0.000 0.984 194 D CA 0.820 54.911 54.000 0.152 0.000 0.873 194 D CB 0.032 40.893 40.800 0.101 0.000 0.935 194 D HN 0.400 nan 8.370 nan 0.000 0.521 195 S N -0.301 115.472 115.700 0.122 0.000 2.573 195 S HA 0.261 4.731 4.470 -0.000 0.000 0.297 195 S C 1.605 176.202 174.600 -0.005 0.000 1.280 195 S CA 0.780 59.041 58.200 0.101 0.000 1.061 195 S CB 0.867 64.172 63.200 0.175 0.000 0.812 195 S HN 0.480 nan 8.310 nan 0.000 0.500 196 G N 2.000 110.796 108.800 -0.006 0.000 2.253 196 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.251 196 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.251 196 G C 0.465 175.389 174.900 0.039 0.000 0.998 196 G CA -0.004 45.078 45.100 -0.030 0.000 0.621 196 G HN 1.171 nan 8.290 nan 0.000 0.524 197 G N 1.056 109.900 108.800 0.074 0.000 2.667 197 G HA2 0.532 4.492 3.960 -0.000 0.000 0.250 197 G HA3 0.532 4.492 3.960 -0.000 0.000 0.250 197 G C -1.802 173.175 174.900 0.127 0.000 1.212 197 G CA 0.011 45.170 45.100 0.099 0.000 0.874 197 G HN 0.417 nan 8.290 nan 0.000 0.561 198 P HA 0.354 nan 4.420 nan 0.000 0.286 198 P C -0.863 176.504 177.300 0.110 0.000 1.261 198 P CA -0.478 62.712 63.100 0.151 0.000 0.821 198 P CB 1.970 33.818 31.700 0.246 0.000 1.013 199 V N 3.437 123.401 119.914 0.085 0.000 2.349 199 V HA 0.197 4.316 4.120 -0.000 0.000 0.284 199 V C 0.168 176.278 176.094 0.026 0.000 1.014 199 V CA -0.661 61.648 62.300 0.015 0.000 0.826 199 V CB 1.689 33.467 31.823 -0.075 0.000 1.009 199 V HN 0.266 nan 8.190 nan 0.000 0.431 200 V N 3.773 123.692 119.914 0.007 0.000 2.398 200 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 200 V C -0.124 175.956 176.094 -0.023 0.000 1.026 200 V CA -0.352 61.934 62.300 -0.024 0.000 0.868 200 V CB 1.542 33.337 31.823 -0.045 0.000 0.982 200 V HN 0.947 nan 8.190 nan 0.000 0.443 201 c N 3.669 122.246 118.600 -0.037 0.000 2.381 201 c HA 0.442 5.012 4.570 -0.000 0.000 0.328 201 c C 0.718 174.784 174.090 -0.040 0.000 1.190 201 c CA -1.175 55.128 56.329 -0.043 0.000 1.369 201 c CB -0.116 42.350 42.510 -0.073 0.000 2.029 201 c HN 1.075 nan 8.230 nan 0.000 0.448 202 N N 1.788 120.471 118.700 -0.027 0.000 2.725 202 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 202 N C 1.019 176.514 175.510 -0.024 0.000 1.031 202 N CA 0.798 53.834 53.050 -0.023 0.000 0.720 202 N CB -0.831 37.640 38.487 -0.028 0.000 0.930 202 N HN 1.527 nan 8.380 nan 0.000 0.543 203 G N -1.076 107.708 108.800 -0.025 0.000 2.155 203 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.257 203 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.257 203 G C -0.077 174.791 174.900 -0.054 0.000 0.983 203 G CA 1.080 46.159 45.100 -0.034 0.000 0.676 203 G HN 0.623 nan 8.290 nan 0.000 0.528 210 Q N 1.815 121.647 119.800 0.053 0.000 2.297 210 Q HA 0.454 4.794 4.340 -0.000 0.000 0.203 210 Q C 0.674 176.844 176.000 0.283 0.000 0.931 210 Q CA 1.012 56.862 55.803 0.079 0.000 0.885 210 Q CB 1.149 29.853 28.738 -0.057 0.000 0.991 210 Q HN 0.757 nan 8.270 nan 0.000 0.498 211 G N -0.627 108.367 108.800 0.324 0.000 2.680 211 G HA2 0.540 4.500 3.960 -0.000 0.000 0.290 211 G HA3 0.540 4.500 3.960 -0.000 0.000 0.290 211 G C -1.528 173.512 174.900 0.233 0.000 1.355 211 G CA -0.380 44.955 45.100 0.391 0.000 0.903 211 G HN -0.072 nan 8.290 nan 0.000 0.474 212 V N 0.644 120.692 119.914 0.223 0.000 2.483 212 V HA 0.304 4.424 4.120 -0.000 0.000 0.297 212 V C 0.248 176.470 176.094 0.212 0.000 1.027 212 V CA -0.733 61.675 62.300 0.180 0.000 0.855 212 V CB 1.608 33.497 31.823 0.111 0.000 0.995 212 V HN 0.629 nan 8.190 nan 0.000 0.424 213 V N 4.145 124.197 119.914 0.230 0.000 2.506 213 V HA 0.023 4.143 4.120 -0.000 0.000 0.296 213 V C 1.171 177.282 176.094 0.028 0.000 1.004 213 V CA 1.433 63.801 62.300 0.113 0.000 1.150 213 V CB 0.592 32.503 31.823 0.146 0.000 0.911 213 V HN 1.088 nan 8.190 nan 0.000 0.476 214 S N 5.284 120.893 115.700 -0.153 0.000 3.142 214 S HA 0.341 4.811 4.470 -0.000 0.000 0.223 214 S C 0.102 174.760 174.600 0.097 0.000 0.939 214 S CA 0.102 58.342 58.200 0.068 0.000 0.826 214 S CB 0.506 63.747 63.200 0.069 0.000 0.823 214 S HN 0.887 nan 8.310 nan 0.000 0.612 215 W N -0.072 121.043 121.300 -0.308 0.000 2.940 215 W HA 0.637 5.297 4.660 -0.000 0.000 0.394 215 W C -0.466 175.883 176.519 -0.283 0.000 1.155 215 W CA -0.438 56.745 57.345 -0.270 0.000 1.165 215 W CB 0.336 29.633 29.460 -0.272 0.000 1.492 215 W HN 0.641 nan 8.180 nan 0.000 0.593 216 G N -0.365 108.520 108.800 0.142 0.000 2.325 216 G HA2 0.419 4.379 3.960 -0.000 0.000 0.297 216 G HA3 0.419 4.379 3.960 -0.000 0.000 0.297 216 G C -2.550 172.616 174.900 0.443 0.000 1.448 216 G CA -0.906 44.173 45.100 -0.035 0.000 0.838 216 G HN 0.460 nan 8.290 nan 0.000 0.579 220 c N 0.624 119.283 118.600 0.098 0.000 3.327 220 c HA 0.797 5.367 4.570 -0.000 0.000 0.192 220 c C -0.296 173.842 174.090 0.079 0.000 1.603 220 c CA -0.451 55.928 56.329 0.085 0.000 1.222 220 c CB -0.955 41.599 42.510 0.073 0.000 1.981 220 c HN 0.708 nan 8.230 nan 0.000 0.563 221 E N 0.369 120.616 120.200 0.078 0.000 2.790 221 E HA 0.099 4.449 4.350 -0.000 0.000 0.298 221 E C -3.030 173.603 176.600 0.055 0.000 1.166 221 E CA -0.899 55.541 56.400 0.066 0.000 0.924 221 E CB 0.766 30.512 29.700 0.078 0.000 1.144 221 E HN 0.006 nan 8.360 nan 0.000 0.455 222 P HA 0.098 nan 4.420 nan 0.000 0.264 222 P C 0.709 178.010 177.300 0.002 0.000 1.193 222 P CA 1.411 64.527 63.100 0.026 0.000 0.763 222 P CB 0.407 32.119 31.700 0.020 0.000 0.810 223 G N 2.853 111.640 108.800 -0.022 0.000 2.184 223 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 223 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 223 G C 0.064 174.863 174.900 -0.169 0.000 0.975 223 G CA -0.136 44.912 45.100 -0.086 0.000 0.642 223 G HN 0.661 nan 8.290 nan 0.000 0.536 224 N N 1.677 120.326 118.700 -0.084 0.000 2.813 224 N HA 0.324 5.064 4.740 -0.000 0.000 0.282 224 N C -2.715 172.833 175.510 0.064 0.000 1.748 224 N CA -1.324 51.694 53.050 -0.054 0.000 0.860 224 N CB 1.933 40.481 38.487 0.101 0.000 1.204 224 N HN 0.275 nan 8.380 nan 0.000 0.490 225 P HA 0.063 nan 4.420 nan 0.000 0.273 225 P C 0.423 177.731 177.300 0.014 0.000 1.250 225 P CA 0.036 63.167 63.100 0.053 0.000 0.793 225 P CB 0.820 32.537 31.700 0.028 0.000 1.011 226 G N -0.229 108.561 108.800 -0.016 0.000 2.415 226 G HA2 0.445 4.405 3.960 -0.000 0.000 0.269 226 G HA3 0.445 4.405 3.960 -0.000 0.000 0.269 226 G C -0.566 174.033 174.900 -0.501 0.000 1.209 226 G CA -0.444 44.499 45.100 -0.261 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.534 227 V N 1.865 121.172 119.914 -1.012 0.000 2.483 227 V HA 0.473 4.592 4.120 -0.000 0.000 0.295 227 V C -0.901 174.462 176.094 -1.217 0.000 1.035 227 V CA -0.674 60.955 62.300 -1.117 0.000 0.896 227 V CB 0.841 31.569 31.823 -1.825 0.000 0.986 227 V HN 0.635 nan 8.190 nan 0.000 0.447 228 Y N 1.517 121.415 120.300 -0.671 0.000 2.499 228 Y HA 0.730 5.280 4.550 -0.000 0.000 0.347 228 Y C 0.476 176.108 175.900 -0.446 0.000 0.987 228 Y CA -0.840 56.885 58.100 -0.624 0.000 1.044 228 Y CB 1.852 39.657 38.460 -1.092 0.000 1.245 228 Y HN 0.741 nan 8.280 nan 0.000 0.461 229 A N 2.420 125.230 122.820 -0.017 0.000 2.401 229 A HA 0.297 4.617 4.320 -0.000 0.000 0.259 229 A C -0.053 177.707 177.584 0.294 0.000 1.103 229 A CA -0.643 51.484 52.037 0.151 0.000 0.789 229 A CB 0.179 19.258 19.000 0.132 0.000 1.035 229 A HN 0.733 nan 8.150 nan 0.000 0.491 230 K N 3.533 124.198 120.400 0.441 0.000 2.184 230 K HA 0.336 4.656 4.320 -0.000 0.000 0.259 230 K C 0.596 177.462 176.600 0.443 0.000 1.119 230 K CA -0.385 56.211 56.287 0.516 0.000 0.991 230 K CB 0.124 32.858 32.500 0.391 0.000 1.522 230 K HN 0.503 nan 8.250 nan 0.000 0.405 231 V N 2.671 122.847 119.914 0.436 0.000 2.380 231 V HA -0.365 3.755 4.120 -0.000 0.000 0.251 231 V C 2.335 178.602 176.094 0.289 0.000 1.063 231 V CA 1.955 64.503 62.300 0.414 0.000 1.055 231 V CB -1.134 30.847 31.823 0.263 0.000 0.657 231 V HN 0.982 nan 8.190 nan 0.000 0.455 232 c N 0.744 119.434 118.600 0.148 0.000 2.413 232 c HA -0.014 4.555 4.570 -0.000 0.000 0.292 232 c C 2.220 176.308 174.090 -0.002 0.000 1.435 232 c CA 0.551 56.914 56.329 0.057 0.000 1.791 232 c CB -1.945 40.564 42.510 -0.001 0.000 1.784 232 c HN 0.738 nan 8.230 nan 0.000 0.548 233 I N -4.449 116.057 120.570 -0.106 0.000 3.956 233 I HA 0.399 4.569 4.170 -0.000 0.000 0.333 233 I C 1.040 176.960 176.117 -0.328 0.000 1.302 233 I CA 0.108 61.249 61.300 -0.266 0.000 1.122 233 I CB -0.470 37.300 38.000 -0.383 0.000 1.013 233 I HN 0.080 nan 8.210 nan 0.000 0.405 234 F N 1.071 121.075 119.950 0.090 0.000 2.678 234 F HA 0.302 4.829 4.527 -0.000 0.000 0.305 234 F C 1.670 177.590 175.800 0.199 0.000 1.090 234 F CA -0.272 57.827 58.000 0.165 0.000 1.272 234 F CB -0.596 38.518 39.000 0.189 0.000 1.060 234 F HN 0.020 nan 8.300 nan 0.000 0.576 235 N N 0.973 119.819 118.700 0.244 0.000 2.060 235 N HA -0.212 4.528 4.740 -0.000 0.000 0.195 235 N C 1.447 177.036 175.510 0.133 0.000 1.028 235 N CA 1.903 55.045 53.050 0.155 0.000 0.861 235 N CB -0.294 38.242 38.487 0.082 0.000 1.029 235 N HN 0.132 nan 8.380 nan 0.000 0.428 236 D N -0.925 119.560 120.400 0.141 0.000 2.097 236 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 236 D C 1.702 178.094 176.300 0.152 0.000 0.989 236 D CA 0.643 54.713 54.000 0.116 0.000 0.827 236 D CB -0.418 40.450 40.800 0.114 0.000 0.966 236 D HN 0.410 nan 8.370 nan 0.000 0.456 237 W N 1.433 122.787 121.300 0.090 0.000 2.379 237 W HA -0.072 4.588 4.660 0.000 0.000 0.307 237 W C 2.067 178.582 176.519 -0.006 0.000 1.200 237 W CA 1.006 58.398 57.345 0.077 0.000 1.297 237 W CB -0.455 29.128 29.460 0.205 0.000 1.140 237 W HN -0.103 nan 8.180 nan 0.000 0.507 238 L N 0.327 121.597 121.223 0.077 0.000 1.990 238 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 238 L C 2.833 179.461 176.870 -0.404 0.000 1.072 238 L CA 2.430 57.135 54.840 -0.225 0.000 0.755 238 L CB -1.629 40.450 42.059 0.033 0.000 0.889 238 L HN 0.188 nan 8.230 nan 0.000 0.432 239 T N -4.806 109.615 114.554 -0.221 0.000 2.904 239 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 239 T C 2.059 176.602 174.700 -0.261 0.000 1.059 239 T CA 1.273 63.239 62.100 -0.224 0.000 1.137 239 T CB -0.143 68.664 68.868 -0.101 0.000 0.879 239 T HN 0.157 nan 8.240 nan 0.000 0.467 240 S N 0.924 116.472 115.700 -0.253 0.000 2.356 240 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 240 S C 2.216 176.603 174.600 -0.355 0.000 1.032 240 S CA 1.860 59.920 58.200 -0.233 0.000 1.005 240 S CB -1.001 62.097 63.200 -0.170 0.000 0.867 240 S HN 0.719 nan 8.310 nan 0.000 0.449 241 T N 1.881 116.071 114.554 -0.606 0.000 2.857 241 T HA 0.086 4.436 4.350 -0.000 0.000 0.266 241 T C 1.742 175.966 174.700 -0.793 0.000 1.048 241 T CA 1.036 62.700 62.100 -0.727 0.000 1.139 241 T CB -0.201 67.971 68.868 -1.159 0.000 0.874 241 T HN 0.367 nan 8.240 nan 0.000 0.455 242 M N 0.740 119.769 119.600 -0.952 0.000 2.476 242 M HA 0.085 4.565 4.480 -0.000 0.000 0.262 242 M C 2.429 178.442 176.300 -0.478 0.000 1.079 242 M CA 0.735 55.317 55.300 -1.197 0.000 1.104 242 M CB -0.208 31.706 32.600 -1.143 0.000 1.409 242 M HN 0.263 nan 8.290 nan 0.000 0.467 243 A N -0.398 122.273 122.820 -0.249 0.000 2.147 243 A HA 0.069 4.389 4.320 -0.000 0.000 0.211 243 A C 1.078 178.709 177.584 0.079 0.000 1.160 243 A CA 0.233 52.277 52.037 0.011 0.000 0.781 243 A CB -0.070 18.919 19.000 -0.019 0.000 0.842 243 A HN 0.362 nan 8.150 nan 0.000 0.475 244 S N 0.894 116.573 115.700 -0.034 0.000 3.729 244 S HA 0.482 4.952 4.470 -0.000 0.000 0.235 244 S C -0.492 174.200 174.600 0.153 0.000 1.367 244 S CA -0.542 57.687 58.200 0.048 0.000 0.907 244 S CB -0.697 62.487 63.200 -0.027 0.000 1.471 244 S HN 0.362 nan 8.310 nan 0.000 0.476 245 Y N 0.000 120.407 120.300 0.178 0.000 2.660 245 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 245 Y CA 0.000 58.223 58.100 0.205 0.000 1.940 245 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758